REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vkl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIVTVKTKA YPDQKPGTSG LRKRVKVFQS STNYAENFIQ SIISTVEPAQ DATA SEQUENCE RQEATLVVGG DGRFYMKEAI QLIVRIAAAN GIGRLVIGQN GILSTPAVSC DATA SEQUENCE IIRKIKAIGG IILTAXHNPG GPNGDFGIKF NISNGGPAPE AITDKIFQIS DATA SEQUENCE KTIEEYAICP DLKVDLGVLG KQQFDLENKF KPFTVEIVDS VEAYATMLRN DATA SEQUENCE IFDFNALKEL LSGPNRLKIR IDAMHGVVGP YVKKILCEEL GAPANSAVNC DATA SEQUENCE VPLEDFGGHH PDPNLTYAAD LVETMKSGEH DFGAAFDGDG DRNMILGKHG DATA SEQUENCE FFVNPSDSVA VIAANIFSIP YFQQTGVRGF ARSMPTSGAL DRVANATKIA DATA SEQUENCE LYETPTGWKF FGNLMDASKL SLCGEESFGT GSDHIREKDG LWAVLAWLSI DATA SEQUENCE LATRKQSVED ILKDHWHKFG RNFFTRYDYE EVEAEGATKM MKDLEALMFD DATA SEQUENCE RSFVGKQFSA NDKVYTVEKA DNFEYHDPVD GSVSKNQGLR LIFADGSRII DATA SEQUENCE FRLSGTGSAG ATIRLYIDSY EKDNAKINQD PQVMLAPLIS IALKVSQLQE DATA SEQUENCE RTGRTAPTVI T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.330 62.300 0.050 0.000 1.235 1 V CB 0.000 31.859 31.823 0.059 0.000 1.184 2 K N 4.270 124.671 120.400 0.001 0.000 2.123 2 K HA 0.837 5.157 4.320 0.000 0.000 0.259 2 K C -1.011 175.574 176.600 -0.025 0.000 0.960 2 K CA -0.651 55.632 56.287 -0.007 0.000 0.872 2 K CB 2.206 34.703 32.500 -0.004 0.000 1.079 2 K HN 0.566 nan 8.250 nan 0.000 0.440 3 I N 3.315 123.870 120.570 -0.025 0.000 2.297 3 I HA 0.160 4.330 4.170 0.000 0.000 0.291 3 I C -0.675 175.421 176.117 -0.036 0.000 1.033 3 I CA -1.111 60.167 61.300 -0.037 0.000 1.253 3 I CB 1.506 39.486 38.000 -0.034 0.000 1.396 3 I HN 0.381 nan 8.210 nan 0.000 0.476 4 V N 5.279 125.167 119.914 -0.043 0.000 2.532 4 V HA 0.359 4.479 4.120 0.000 0.000 0.295 4 V C 0.300 176.346 176.094 -0.081 0.000 1.041 4 V CA -0.290 61.977 62.300 -0.054 0.000 0.926 4 V CB 2.085 33.879 31.823 -0.050 0.000 0.992 4 V HN 0.650 nan 8.190 nan 0.000 0.457 5 T N 3.873 118.366 114.554 -0.101 0.000 2.770 5 T HA 0.485 4.835 4.350 0.000 0.000 0.283 5 T C -0.516 174.051 174.700 -0.221 0.000 0.988 5 T CA -0.200 61.814 62.100 -0.144 0.000 0.957 5 T CB 1.211 70.019 68.868 -0.100 0.000 0.930 5 T HN 0.348 nan 8.240 nan 0.000 0.443 6 V N 5.925 125.586 119.914 -0.422 0.000 2.370 6 V HA 0.352 4.472 4.120 0.000 0.000 0.279 6 V C 0.219 176.048 176.094 -0.441 0.000 1.029 6 V CA -1.029 60.963 62.300 -0.514 0.000 0.870 6 V CB 1.287 32.582 31.823 -0.880 0.000 0.984 6 V HN 0.623 nan 8.190 nan 0.000 0.451 7 K N 2.962 123.231 120.400 -0.218 0.000 2.378 7 K HA 0.294 4.614 4.320 0.000 0.000 0.288 7 K C 0.102 176.667 176.600 -0.058 0.000 1.057 7 K CA 0.248 56.466 56.287 -0.116 0.000 0.971 7 K CB 1.057 33.517 32.500 -0.066 0.000 0.975 7 K HN 0.750 nan 8.250 nan 0.000 0.475 8 T N 2.225 116.786 114.554 0.011 0.000 2.932 8 T HA 0.376 4.726 4.350 0.000 0.000 0.289 8 T C -0.760 173.992 174.700 0.086 0.000 1.039 8 T CA -0.768 61.405 62.100 0.122 0.000 1.024 8 T CB 0.983 70.047 68.868 0.326 0.000 1.090 8 T HN 0.348 nan 8.240 nan 0.000 0.496 9 K N 2.294 122.739 120.400 0.076 0.000 2.293 9 K HA 0.652 4.972 4.320 0.000 0.000 0.267 9 K C 0.024 176.609 176.600 -0.025 0.000 1.010 9 K CA -0.605 55.680 56.287 -0.003 0.000 0.875 9 K CB 1.280 33.745 32.500 -0.058 0.000 1.106 9 K HN 0.771 nan 8.250 nan 0.000 0.450 10 A N 3.236 126.051 122.820 -0.008 0.000 2.547 10 A HA 0.046 4.366 4.320 0.000 0.000 0.233 10 A C -0.835 176.715 177.584 -0.058 0.000 1.067 10 A CA 0.557 52.610 52.037 0.027 0.000 0.763 10 A CB -0.003 19.005 19.000 0.013 0.000 1.007 10 A HN 0.651 nan 8.150 nan 0.000 0.506 11 Y N 1.529 121.836 120.300 0.012 0.000 2.420 11 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 11 Y C -1.123 174.800 175.900 0.038 0.000 1.094 11 Y CA -1.542 56.581 58.100 0.037 0.000 1.126 11 Y CB 1.944 40.426 38.460 0.037 0.000 1.217 11 Y HN 0.571 nan 8.280 nan 0.000 0.462 12 P HA -0.062 nan 4.420 nan 0.000 0.228 12 P C 0.229 177.697 177.300 0.280 0.000 1.166 12 P CA 1.099 64.311 63.100 0.187 0.000 0.812 12 P CB 0.461 32.236 31.700 0.125 0.000 0.857 13 D N -0.241 120.322 120.400 0.271 0.000 2.370 13 D HA -0.031 4.609 4.640 0.000 0.000 0.230 13 D C 0.498 176.894 176.300 0.161 0.000 1.143 13 D CA 0.003 54.130 54.000 0.213 0.000 0.834 13 D CB -0.518 40.380 40.800 0.163 0.000 0.944 13 D HN 0.214 nan 8.370 nan 0.000 0.504 14 Q N 0.788 120.706 119.800 0.196 0.000 2.620 14 Q HA 0.109 4.449 4.340 0.000 0.000 0.333 14 Q C -0.310 175.765 176.000 0.125 0.000 1.017 14 Q CA -0.177 55.624 55.803 -0.003 0.000 0.962 14 Q CB 0.284 28.934 28.738 -0.146 0.000 1.297 14 Q HN 0.127 nan 8.270 nan 0.000 0.419 15 K N 2.177 122.539 120.400 -0.063 0.000 2.285 15 K HA 0.230 4.550 4.320 0.000 0.000 0.286 15 K C -2.523 173.972 176.600 -0.175 0.000 1.072 15 K CA -1.854 54.205 56.287 -0.380 0.000 0.913 15 K CB 0.731 32.691 32.500 -0.899 0.000 1.067 15 K HN -0.043 nan 8.250 nan 0.000 0.479 16 P HA 0.110 nan 4.420 nan 0.000 0.276 16 P C -0.225 177.088 177.300 0.021 0.000 1.235 16 P CA -0.339 62.801 63.100 0.067 0.000 0.772 16 P CB 1.543 33.403 31.700 0.268 0.000 0.871 17 G N 1.345 110.159 108.800 0.024 0.000 2.582 17 G HA2 0.219 4.179 3.960 0.000 0.000 0.232 17 G HA3 0.219 4.179 3.960 0.000 0.000 0.232 17 G C 0.960 175.888 174.900 0.047 0.000 1.458 17 G CA 0.042 45.154 45.100 0.018 0.000 1.062 17 G HN 0.448 nan 8.290 nan 0.000 0.566 18 T N -2.469 112.111 114.554 0.044 0.000 3.067 18 T HA 0.061 4.411 4.350 0.000 0.000 0.261 18 T C 1.322 176.059 174.700 0.062 0.000 1.110 18 T CA 1.149 63.278 62.100 0.049 0.000 1.113 18 T CB 0.128 69.021 68.868 0.042 0.000 0.917 18 T HN 0.191 nan 8.240 nan 0.000 0.499 19 S N 1.117 116.854 115.700 0.062 0.000 2.581 19 S HA 0.620 5.091 4.470 0.000 0.000 0.245 19 S C 1.062 175.703 174.600 0.069 0.000 1.115 19 S CA -0.492 57.742 58.200 0.057 0.000 1.093 19 S CB 0.013 63.244 63.200 0.051 0.000 0.853 19 S HN 0.997 nan 8.310 nan 0.000 0.479 20 G N 1.799 110.662 108.800 0.104 0.000 2.692 20 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 20 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 20 G C -0.526 174.447 174.900 0.122 0.000 1.340 20 G CA -0.461 44.737 45.100 0.164 0.000 0.896 20 G HN 0.622 nan 8.290 nan 0.000 0.570 21 L N 1.387 122.694 121.223 0.140 0.000 2.313 21 L HA 0.639 4.979 4.340 0.000 0.000 0.282 21 L C 0.801 177.722 176.870 0.085 0.000 1.092 21 L CA -0.179 54.653 54.840 -0.013 0.000 0.831 21 L CB 0.319 42.122 42.059 -0.426 0.000 1.159 21 L HN 0.594 nan 8.230 nan 0.000 0.442 22 R N 5.489 126.030 120.500 0.067 0.000 2.534 22 R HA 0.655 4.995 4.340 0.000 0.000 0.301 22 R C -1.033 175.327 176.300 0.100 0.000 0.961 22 R CA -1.002 55.173 56.100 0.125 0.000 0.871 22 R CB 1.921 32.255 30.300 0.056 0.000 1.170 22 R HN 0.420 nan 8.270 nan 0.000 0.446 23 K N 2.299 122.815 120.400 0.194 0.000 2.532 23 K HA 0.297 4.617 4.320 0.000 0.000 0.265 23 K C -0.462 176.218 176.600 0.134 0.000 0.948 23 K CA -0.998 55.301 56.287 0.020 0.000 0.842 23 K CB 2.623 34.937 32.500 -0.310 0.000 1.392 23 K HN 0.670 nan 8.250 nan 0.000 0.436 24 R N 0.306 120.821 120.500 0.026 0.000 2.623 24 R HA 0.104 4.444 4.340 0.000 0.000 0.271 24 R C 0.874 177.251 176.300 0.129 0.000 1.043 24 R CA -0.493 55.651 56.100 0.075 0.000 1.083 24 R CB -0.111 30.187 30.300 -0.004 0.000 0.974 24 R HN 0.221 nan 8.270 nan 0.000 0.436 25 V N 2.362 122.396 119.914 0.200 0.000 2.311 25 V HA -0.378 3.742 4.120 0.000 0.000 0.259 25 V C 2.583 178.653 176.094 -0.040 0.000 1.086 25 V CA 2.642 65.019 62.300 0.129 0.000 1.078 25 V CB -0.743 31.180 31.823 0.166 0.000 0.668 25 V HN 0.905 nan 8.190 nan 0.000 0.452 26 K N -0.295 120.074 120.400 -0.051 0.000 2.044 26 K HA -0.190 4.130 4.320 0.000 0.000 0.210 26 K C 1.840 178.333 176.600 -0.178 0.000 1.049 26 K CA 1.988 58.214 56.287 -0.101 0.000 0.927 26 K CB -0.557 31.892 32.500 -0.084 0.000 0.713 26 K HN 0.349 nan 8.250 nan 0.000 0.443 27 V N 0.357 120.107 119.914 -0.274 0.000 2.343 27 V HA -0.234 3.886 4.120 0.000 0.000 0.247 27 V C 2.020 177.753 176.094 -0.602 0.000 1.051 27 V CA 1.997 63.979 62.300 -0.530 0.000 1.036 27 V CB -0.579 30.769 31.823 -0.791 0.000 0.654 27 V HN 0.254 nan 8.190 nan 0.000 0.451 28 F N 0.767 120.490 119.950 -0.379 0.000 2.102 28 F HA -0.231 4.296 4.527 0.000 0.000 0.298 28 F C 2.695 178.312 175.800 -0.306 0.000 1.105 28 F CA 1.937 59.766 58.000 -0.286 0.000 1.239 28 F CB -0.341 38.423 39.000 -0.394 0.000 0.991 28 F HN 0.257 nan 8.300 nan 0.000 0.474 29 Q N -1.132 118.534 119.800 -0.223 0.000 2.451 29 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 29 Q C 1.314 177.282 176.000 -0.054 0.000 0.947 29 Q CA 1.188 56.900 55.803 -0.152 0.000 0.937 29 Q CB 0.081 28.701 28.738 -0.195 0.000 1.025 29 Q HN 0.210 nan 8.270 nan 0.000 0.511 30 S N 0.290 115.944 115.700 -0.076 0.000 2.545 30 S HA 0.114 4.584 4.470 0.000 0.000 0.232 30 S C 0.467 175.060 174.600 -0.010 0.000 1.070 30 S CA -0.212 57.963 58.200 -0.041 0.000 0.923 30 S CB 0.606 63.769 63.200 -0.062 0.000 0.806 30 S HN 0.243 nan 8.310 nan 0.000 0.506 31 S N 3.380 119.048 115.700 -0.053 0.000 2.498 31 S HA 0.189 4.659 4.470 0.000 0.000 0.314 31 S C -0.030 174.676 174.600 0.177 0.000 1.141 31 S CA -0.110 58.121 58.200 0.052 0.000 1.087 31 S CB 0.164 63.302 63.200 -0.103 0.000 1.178 31 S HN 0.279 nan 8.310 nan 0.000 0.533 32 T N 5.193 119.874 114.554 0.211 0.000 2.750 32 T HA -0.038 4.312 4.350 0.000 0.000 0.277 32 T C 0.769 175.659 174.700 0.316 0.000 0.996 32 T CA 0.585 62.819 62.100 0.224 0.000 1.195 32 T CB -0.377 68.598 68.868 0.178 0.000 0.963 32 T HN 0.744 nan 8.240 nan 0.000 0.516 33 N N 1.251 120.094 118.700 0.239 0.000 2.850 33 N HA -0.202 4.538 4.740 0.000 0.000 0.249 33 N C 0.287 175.874 175.510 0.129 0.000 1.060 33 N CA 0.910 54.079 53.050 0.199 0.000 0.825 33 N CB -1.851 36.817 38.487 0.302 0.000 1.132 33 N HN 0.739 nan 8.380 nan 0.000 0.564 34 Y N 0.590 120.840 120.300 -0.083 0.000 2.097 34 Y HA -0.076 4.474 4.550 0.000 0.000 0.282 34 Y C 2.191 178.075 175.900 -0.027 0.000 1.152 34 Y CA 2.655 60.552 58.100 -0.339 0.000 1.136 34 Y CB -0.523 37.657 38.460 -0.467 0.000 0.975 34 Y HN 0.285 nan 8.280 nan 0.000 0.498 35 A N -0.003 123.001 122.820 0.308 0.000 1.855 35 A HA -0.182 4.138 4.320 0.000 0.000 0.215 35 A C 1.971 179.607 177.584 0.086 0.000 1.191 35 A CA 1.867 54.115 52.037 0.353 0.000 0.613 35 A CB -0.797 18.428 19.000 0.374 0.000 0.829 35 A HN 0.497 nan 8.150 nan 0.000 0.442 36 E N 0.700 120.849 120.200 -0.085 0.000 2.097 36 E HA -0.186 4.164 4.350 0.000 0.000 0.196 36 E C 1.891 178.232 176.600 -0.432 0.000 1.000 36 E CA 1.605 57.763 56.400 -0.402 0.000 0.804 36 E CB -0.387 28.794 29.700 -0.864 0.000 0.740 36 E HN 0.690 nan 8.360 nan 0.000 0.454 37 N N -0.706 117.843 118.700 -0.252 0.000 2.084 37 N HA -0.157 4.583 4.740 0.000 0.000 0.190 37 N C 1.693 177.190 175.510 -0.021 0.000 1.030 37 N CA 0.986 53.978 53.050 -0.096 0.000 0.849 37 N CB -0.234 38.261 38.487 0.012 0.000 1.012 37 N HN 0.098 nan 8.380 nan 0.000 0.423 38 F N 2.156 121.998 119.950 -0.180 0.000 2.113 38 F HA -0.004 4.523 4.527 0.000 0.000 0.297 38 F C 2.159 177.901 175.800 -0.097 0.000 1.103 38 F CA 0.790 58.715 58.000 -0.126 0.000 1.248 38 F CB -0.452 38.491 39.000 -0.095 0.000 0.999 38 F HN -0.080 nan 8.300 nan 0.000 0.475 39 I N -0.018 120.459 120.570 -0.155 0.000 2.127 39 I HA -0.336 3.834 4.170 0.000 0.000 0.241 39 I C 2.466 178.433 176.117 -0.250 0.000 1.075 39 I CA 1.772 62.933 61.300 -0.232 0.000 1.334 39 I CB -0.573 37.353 38.000 -0.123 0.000 1.040 39 I HN 0.157 nan 8.210 nan 0.000 0.405 40 Q N 0.762 120.448 119.800 -0.189 0.000 2.181 40 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 40 Q C 2.122 178.030 176.000 -0.153 0.000 0.980 40 Q CA 2.141 57.867 55.803 -0.128 0.000 0.862 40 Q CB -0.197 28.516 28.738 -0.042 0.000 0.905 40 Q HN 0.390 nan 8.270 nan 0.000 0.429 41 S N -0.124 115.459 115.700 -0.195 0.000 2.355 41 S HA -0.073 4.397 4.470 0.000 0.000 0.222 41 S C 1.807 176.212 174.600 -0.326 0.000 1.031 41 S CA 1.249 59.327 58.200 -0.204 0.000 0.993 41 S CB -0.329 62.774 63.200 -0.161 0.000 0.859 41 S HN 0.442 nan 8.310 nan 0.000 0.453 42 I N 1.247 121.500 120.570 -0.528 0.000 2.127 42 I HA -0.227 3.943 4.170 0.000 0.000 0.241 42 I C 2.064 177.876 176.117 -0.508 0.000 1.075 42 I CA 1.415 62.309 61.300 -0.677 0.000 1.334 42 I CB -0.430 37.096 38.000 -0.791 0.000 1.040 42 I HN 0.239 nan 8.210 nan 0.000 0.405 43 I N 0.074 120.447 120.570 -0.329 0.000 2.361 43 I HA -0.263 3.907 4.170 0.000 0.000 0.251 43 I C 2.505 178.538 176.117 -0.140 0.000 1.133 43 I CA 1.146 62.330 61.300 -0.193 0.000 1.413 43 I CB -0.227 37.696 38.000 -0.128 0.000 1.073 43 I HN 0.117 nan 8.210 nan 0.000 0.424 44 S N -0.133 115.481 115.700 -0.142 0.000 2.447 44 S HA -0.149 4.321 4.470 0.000 0.000 0.233 44 S C 2.068 176.618 174.600 -0.084 0.000 1.006 44 S CA 1.677 59.822 58.200 -0.091 0.000 0.957 44 S CB -0.443 62.711 63.200 -0.076 0.000 0.773 44 S HN 0.657 nan 8.310 nan 0.000 0.507 45 T N -0.536 113.943 114.554 -0.125 0.000 3.035 45 T HA 0.056 4.406 4.350 0.000 0.000 0.268 45 T C 0.625 175.307 174.700 -0.029 0.000 1.109 45 T CA 0.270 62.324 62.100 -0.078 0.000 1.119 45 T CB -0.379 68.427 68.868 -0.102 0.000 0.900 45 T HN 0.068 nan 8.240 nan 0.000 0.503 46 V N 3.682 123.576 119.914 -0.034 0.000 2.389 46 V HA 0.236 4.356 4.120 0.000 0.000 0.264 46 V C 0.529 176.625 176.094 0.003 0.000 1.049 46 V CA -1.199 61.107 62.300 0.009 0.000 0.932 46 V CB 0.681 32.517 31.823 0.021 0.000 1.011 46 V HN 0.518 nan 8.190 nan 0.000 0.475 47 E N 7.983 128.190 120.200 0.012 0.000 2.384 47 E HA 0.066 4.416 4.350 0.000 0.000 0.266 47 E C -1.825 174.783 176.600 0.012 0.000 1.012 47 E CA -1.229 55.176 56.400 0.009 0.000 0.901 47 E CB 1.439 31.147 29.700 0.013 0.000 0.967 47 E HN 0.324 nan 8.360 nan 0.000 0.435 48 P HA -0.311 nan 4.420 nan 0.000 0.224 48 P C 1.109 178.420 177.300 0.018 0.000 1.153 48 P CA 3.135 66.243 63.100 0.012 0.000 0.947 48 P CB -0.065 31.640 31.700 0.008 0.000 0.790 49 A N -1.065 121.765 122.820 0.018 0.000 1.986 49 A HA -0.299 4.021 4.320 0.000 0.000 0.220 49 A C 2.136 179.736 177.584 0.027 0.000 1.171 49 A CA 1.913 53.962 52.037 0.021 0.000 0.640 49 A CB -1.184 17.826 19.000 0.017 0.000 0.811 49 A HN 0.334 nan 8.150 nan 0.000 0.451 50 Q N -1.349 118.468 119.800 0.028 0.000 2.424 50 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 50 Q C 2.104 178.129 176.000 0.042 0.000 0.933 50 Q CA 0.208 56.031 55.803 0.035 0.000 0.929 50 Q CB 0.067 28.826 28.738 0.035 0.000 1.037 50 Q HN 0.650 nan 8.270 nan 0.000 0.511 51 R N 0.340 120.865 120.500 0.041 0.000 2.081 51 R HA -0.197 4.143 4.340 0.000 0.000 0.235 51 R C 2.188 178.528 176.300 0.066 0.000 1.131 51 R CA 1.375 57.505 56.100 0.050 0.000 0.960 51 R CB -0.097 30.226 30.300 0.039 0.000 0.856 51 R HN 0.118 nan 8.270 nan 0.000 0.436 52 Q N 0.989 120.827 119.800 0.065 0.000 2.061 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 52 Q C 1.524 177.568 176.000 0.073 0.000 0.984 52 Q CA 1.638 57.487 55.803 0.077 0.000 0.846 52 Q CB 0.046 28.828 28.738 0.073 0.000 0.902 52 Q HN 0.146 nan 8.270 nan 0.000 0.421 53 E N -0.251 119.984 120.200 0.059 0.000 2.481 53 E HA 0.158 4.508 4.350 0.000 0.000 0.195 53 E C -0.280 176.350 176.600 0.049 0.000 1.047 53 E CA 0.562 56.992 56.400 0.050 0.000 0.867 53 E CB -0.125 29.599 29.700 0.041 0.000 0.858 53 E HN 0.367 nan 8.360 nan 0.000 0.513 54 A N 1.023 123.878 122.820 0.058 0.000 2.440 54 A HA 0.319 4.639 4.320 0.000 0.000 0.251 54 A C 0.138 177.761 177.584 0.066 0.000 1.089 54 A CA 0.098 52.171 52.037 0.061 0.000 0.779 54 A CB 0.413 19.454 19.000 0.069 0.000 1.022 54 A HN -0.059 nan 8.150 nan 0.000 0.492 55 T N 3.079 117.665 114.554 0.054 0.000 2.812 55 T HA 0.555 4.905 4.350 0.000 0.000 0.282 55 T C -0.454 174.279 174.700 0.054 0.000 0.990 55 T CA -0.115 62.013 62.100 0.048 0.000 0.960 55 T CB 0.633 69.516 68.868 0.025 0.000 0.948 55 T HN 0.471 nan 8.240 nan 0.000 0.438 56 L N 2.905 124.168 121.223 0.067 0.000 2.334 56 L HA 0.678 5.018 4.340 0.000 0.000 0.276 56 L C -0.349 176.552 176.870 0.052 0.000 1.014 56 L CA -1.137 53.747 54.840 0.074 0.000 0.815 56 L CB 1.893 44.017 42.059 0.108 0.000 1.268 56 L HN 0.327 nan 8.230 nan 0.000 0.428 57 V N 3.342 123.277 119.914 0.035 0.000 2.539 57 V HA 0.484 4.604 4.120 0.000 0.000 0.292 57 V C -0.073 176.038 176.094 0.029 0.000 1.045 57 V CA -0.516 61.797 62.300 0.022 0.000 0.945 57 V CB 1.996 33.821 31.823 0.003 0.000 0.993 57 V HN 0.422 nan 8.190 nan 0.000 0.464 58 V N 2.816 122.746 119.914 0.026 0.000 2.789 58 V HA 1.028 5.148 4.120 0.000 0.000 0.311 58 V C 0.310 176.412 176.094 0.013 0.000 1.073 58 V CA 0.172 62.488 62.300 0.025 0.000 0.921 58 V CB 1.823 33.665 31.823 0.032 0.000 1.009 58 V HN 1.170 nan 8.190 nan 0.000 0.426 59 G N 1.555 110.358 108.800 0.006 0.000 2.356 59 G HA2 0.708 4.669 3.960 0.000 0.000 0.294 59 G HA3 0.708 4.669 3.960 0.000 0.000 0.294 59 G C -0.745 174.150 174.900 -0.008 0.000 1.423 59 G CA 0.239 45.340 45.100 0.002 0.000 0.806 59 G HN 1.240 nan 8.290 nan 0.000 0.527 60 G N -1.322 107.476 108.800 -0.003 0.000 2.606 60 G HA2 0.566 4.526 3.960 0.000 0.000 0.300 60 G HA3 0.566 4.526 3.960 0.000 0.000 0.300 60 G C -0.159 174.751 174.900 0.016 0.000 1.360 60 G CA 0.646 45.739 45.100 -0.011 0.000 0.783 60 G HN 0.924 nan 8.290 nan 0.000 0.484 61 D N -1.414 119.010 120.400 0.040 0.000 2.349 61 D HA 0.274 4.914 4.640 0.000 0.000 0.224 61 D C 1.659 178.017 176.300 0.096 0.000 1.029 61 D CA 0.975 55.041 54.000 0.110 0.000 0.879 61 D CB -0.012 40.912 40.800 0.205 0.000 0.906 61 D HN 1.747 nan 8.370 nan 0.000 0.528 62 G N 1.055 109.878 108.800 0.040 0.000 2.159 62 G HA2 -0.349 3.612 3.960 0.000 0.000 0.256 62 G HA3 -0.349 3.612 3.960 0.000 0.000 0.256 62 G C 0.376 175.219 174.900 -0.094 0.000 0.977 62 G CA 0.124 45.209 45.100 -0.025 0.000 0.652 62 G HN 0.755 nan 8.290 nan 0.000 0.531 63 R N -0.695 119.780 120.500 -0.041 0.000 2.774 63 R HA 0.523 4.863 4.340 0.000 0.000 0.269 63 R C 0.734 177.124 176.300 0.150 0.000 1.068 63 R CA -0.297 55.784 56.100 -0.032 0.000 1.180 63 R CB 0.435 30.907 30.300 0.286 0.000 1.077 63 R HN 0.501 nan 8.270 nan 0.000 0.513 64 F N 1.558 121.543 119.950 0.058 0.000 2.629 64 F HA -0.093 4.434 4.527 0.000 0.000 0.369 64 F C 0.705 176.617 175.800 0.186 0.000 1.125 64 F CA 1.292 59.345 58.000 0.088 0.000 1.330 64 F CB 0.116 39.155 39.000 0.066 0.000 1.071 64 F HN 0.825 nan 8.300 nan 0.000 0.595 65 Y N 3.028 122.733 120.300 -0.992 0.000 4.745 65 Y HA -0.449 4.102 4.550 0.000 0.000 0.295 65 Y C 1.628 177.225 175.900 -0.504 0.000 0.956 65 Y CA 1.098 58.664 58.100 -0.889 0.000 1.684 65 Y CB -1.608 36.303 38.460 -0.916 0.000 1.002 65 Y HN 0.710 nan 8.280 nan 0.000 0.430 66 M N 0.879 120.389 119.600 -0.151 0.000 2.082 66 M HA -0.291 4.189 4.480 0.000 0.000 0.258 66 M C 1.834 178.013 176.300 -0.202 0.000 1.069 66 M CA 2.697 57.994 55.300 -0.004 0.000 1.102 66 M CB -0.195 32.450 32.600 0.074 0.000 1.336 66 M HN 0.381 nan 8.290 nan 0.000 0.404 67 K N -0.253 120.009 120.400 -0.230 0.000 2.097 67 K HA -0.183 4.137 4.320 0.000 0.000 0.206 67 K C 1.699 178.129 176.600 -0.284 0.000 1.049 67 K CA 1.768 57.932 56.287 -0.206 0.000 0.933 67 K CB -0.106 32.297 32.500 -0.160 0.000 0.717 67 K HN 0.365 nan 8.250 nan 0.000 0.442 68 E N 0.799 120.729 120.200 -0.450 0.000 2.047 68 E HA -0.142 4.208 4.350 0.000 0.000 0.191 68 E C 1.951 178.236 176.600 -0.525 0.000 0.987 68 E CA 1.387 57.505 56.400 -0.470 0.000 0.799 68 E CB -0.309 29.054 29.700 -0.562 0.000 0.752 68 E HN 0.320 nan 8.360 nan 0.000 0.449 69 A N 0.662 122.996 122.820 -0.810 0.000 1.933 69 A HA -0.167 4.153 4.320 0.000 0.000 0.218 69 A C 2.275 179.725 177.584 -0.224 0.000 1.175 69 A CA 1.229 52.958 52.037 -0.513 0.000 0.628 69 A CB -0.715 18.002 19.000 -0.473 0.000 0.814 69 A HN 0.203 nan 8.150 nan 0.000 0.444 70 I N -0.574 119.893 120.570 -0.173 0.000 2.226 70 I HA -0.275 3.895 4.170 0.000 0.000 0.245 70 I C 2.631 178.697 176.117 -0.086 0.000 1.100 70 I CA 1.187 62.434 61.300 -0.088 0.000 1.374 70 I CB -0.300 37.661 38.000 -0.065 0.000 1.057 70 I HN 0.329 nan 8.210 nan 0.000 0.413 71 Q N 0.352 120.083 119.800 -0.115 0.000 2.181 71 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 71 Q C 2.336 178.281 176.000 -0.093 0.000 0.980 71 Q CA 1.419 57.165 55.803 -0.095 0.000 0.862 71 Q CB -0.287 28.390 28.738 -0.101 0.000 0.905 71 Q HN 0.568 nan 8.270 nan 0.000 0.429 72 L N -0.276 120.881 121.223 -0.110 0.000 2.109 72 L HA -0.123 4.217 4.340 0.000 0.000 0.207 72 L C 2.316 179.139 176.870 -0.079 0.000 1.086 72 L CA 0.640 55.425 54.840 -0.090 0.000 0.760 72 L CB -0.343 41.659 42.059 -0.095 0.000 0.910 72 L HN 0.173 nan 8.230 nan 0.000 0.437 73 I N -0.888 119.641 120.570 -0.068 0.000 2.226 73 I HA -0.273 3.897 4.170 0.000 0.000 0.245 73 I C 2.449 178.546 176.117 -0.033 0.000 1.100 73 I CA 1.046 62.320 61.300 -0.045 0.000 1.374 73 I CB -0.286 37.703 38.000 -0.017 0.000 1.057 73 I HN 0.013 nan 8.210 nan 0.000 0.413 74 V N 0.981 120.883 119.914 -0.020 0.000 2.233 74 V HA -0.306 3.814 4.120 0.000 0.000 0.247 74 V C 2.546 178.555 176.094 -0.141 0.000 1.050 74 V CA 2.016 64.321 62.300 0.009 0.000 1.010 74 V CB -0.843 30.992 31.823 0.020 0.000 0.637 74 V HN 0.382 nan 8.190 nan 0.000 0.444 75 R N -0.398 120.015 120.500 -0.145 0.000 2.105 75 R HA -0.094 4.246 4.340 0.000 0.000 0.239 75 R C 2.184 178.385 176.300 -0.166 0.000 1.135 75 R CA 1.673 57.667 56.100 -0.177 0.000 0.967 75 R CB -0.416 29.821 30.300 -0.105 0.000 0.861 75 R HN 0.477 nan 8.270 nan 0.000 0.442 76 I N 0.214 120.715 120.570 -0.115 0.000 2.339 76 I HA -0.127 4.043 4.170 0.000 0.000 0.245 76 I C 2.615 178.656 176.117 -0.127 0.000 1.096 76 I CA 0.831 62.080 61.300 -0.084 0.000 1.408 76 I CB -0.397 37.563 38.000 -0.066 0.000 1.092 76 I HN 0.126 nan 8.210 nan 0.000 0.423 77 A N 1.076 123.818 122.820 -0.131 0.000 1.908 77 A HA -0.234 4.086 4.320 0.000 0.000 0.218 77 A C 2.533 179.957 177.584 -0.267 0.000 1.181 77 A CA 2.170 54.141 52.037 -0.111 0.000 0.627 77 A CB -0.919 18.084 19.000 0.006 0.000 0.818 77 A HN 0.436 nan 8.150 nan 0.000 0.445 78 A N -0.207 122.239 122.820 -0.624 0.000 1.858 78 A HA 0.140 4.460 4.320 0.000 0.000 0.216 78 A C 2.549 179.850 177.584 -0.471 0.000 1.190 78 A CA 2.337 53.724 52.037 -1.084 0.000 0.617 78 A CB -1.178 16.988 19.000 -1.390 0.000 0.827 78 A HN 1.170 nan 8.150 nan 0.000 0.443 79 A N -0.266 122.376 122.820 -0.296 0.000 1.972 79 A HA -0.168 4.152 4.320 0.000 0.000 0.219 79 A C 1.865 179.389 177.584 -0.101 0.000 1.169 79 A CA 1.492 53.436 52.037 -0.156 0.000 0.635 79 A CB -0.659 18.282 19.000 -0.099 0.000 0.810 79 A HN 0.607 nan 8.150 nan 0.000 0.446 80 N N -0.879 117.761 118.700 -0.100 0.000 2.550 80 N HA 0.002 4.742 4.740 0.000 0.000 0.186 80 N C 1.130 176.620 175.510 -0.035 0.000 1.110 80 N CA 1.046 54.062 53.050 -0.056 0.000 0.912 80 N CB 0.135 38.590 38.487 -0.052 0.000 0.968 80 N HN 0.668 nan 8.380 nan 0.000 0.448 81 G N 0.450 109.226 108.800 -0.039 0.000 2.179 81 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 81 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 81 G C 0.042 174.974 174.900 0.053 0.000 0.990 81 G CA -0.509 44.598 45.100 0.011 0.000 0.646 81 G HN 0.167 nan 8.290 nan 0.000 0.517 82 I N 2.338 122.942 120.570 0.057 0.000 2.517 82 I HA 0.254 4.424 4.170 0.000 0.000 0.285 82 I C 1.986 178.259 176.117 0.260 0.000 1.106 82 I CA 0.967 62.347 61.300 0.133 0.000 1.402 82 I CB 0.392 38.474 38.000 0.138 0.000 1.399 82 I HN 0.113 nan 8.210 nan 0.000 0.535 83 G N 7.306 116.226 108.800 0.200 0.000 2.418 83 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 83 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 83 G C 0.923 175.919 174.900 0.160 0.000 1.158 83 G CA 0.265 45.487 45.100 0.203 0.000 0.771 83 G HN 0.572 nan 8.290 nan 0.000 0.545 84 R N -0.946 119.613 120.500 0.099 0.000 2.651 84 R HA 0.577 4.917 4.340 0.000 0.000 0.278 84 R C -1.818 174.486 176.300 0.006 0.000 1.010 84 R CA -0.688 55.389 56.100 -0.038 0.000 0.896 84 R CB 1.237 31.510 30.300 -0.045 0.000 1.211 84 R HN 0.075 nan 8.270 nan 0.000 0.456 85 L N 4.129 125.303 121.223 -0.081 0.000 2.349 85 L HA 0.474 4.814 4.340 0.000 0.000 0.278 85 L C -0.669 176.184 176.870 -0.029 0.000 0.996 85 L CA -1.139 53.701 54.840 0.000 0.000 0.825 85 L CB 2.143 44.243 42.059 0.068 0.000 1.243 85 L HN 0.328 nan 8.230 nan 0.000 0.412 86 V N 5.303 125.215 119.914 -0.004 0.000 2.334 86 V HA 0.373 4.493 4.120 0.000 0.000 0.267 86 V C 0.281 176.379 176.094 0.006 0.000 1.040 86 V CA -0.096 62.200 62.300 -0.006 0.000 0.866 86 V CB 1.246 33.068 31.823 -0.001 0.000 1.019 86 V HN 0.491 nan 8.190 nan 0.000 0.468 87 I N 3.962 124.535 120.570 0.004 0.000 2.412 87 I HA 0.522 4.693 4.170 0.000 0.000 0.296 87 I C 1.102 177.224 176.117 0.008 0.000 0.987 87 I CA -0.413 60.893 61.300 0.010 0.000 1.180 87 I CB 1.641 39.648 38.000 0.012 0.000 1.340 87 I HN 0.627 nan 8.210 nan 0.000 0.455 88 G N 3.714 112.521 108.800 0.012 0.000 2.483 88 G HA2 0.110 4.071 3.960 0.000 0.000 0.248 88 G HA3 0.110 4.071 3.960 0.000 0.000 0.248 88 G C -0.294 174.607 174.900 0.002 0.000 1.248 88 G CA -0.325 44.783 45.100 0.012 0.000 0.838 88 G HN 0.708 nan 8.290 nan 0.000 0.566 89 Q N 0.809 120.604 119.800 -0.007 0.000 2.269 89 Q HA -0.063 4.277 4.340 0.000 0.000 0.300 89 Q C 0.550 176.542 176.000 -0.014 0.000 1.070 89 Q CA 0.389 56.184 55.803 -0.013 0.000 0.957 89 Q CB 0.082 28.805 28.738 -0.024 0.000 1.131 89 Q HN 0.706 nan 8.270 nan 0.000 0.377 90 N N 2.473 121.166 118.700 -0.012 0.000 2.828 90 N HA -0.250 4.490 4.740 0.000 0.000 0.248 90 N C 0.584 176.086 175.510 -0.015 0.000 1.044 90 N CA 1.230 54.272 53.050 -0.015 0.000 0.851 90 N CB -1.343 37.134 38.487 -0.017 0.000 1.136 90 N HN 0.996 nan 8.380 nan 0.000 0.572 91 G N -0.663 108.132 108.800 -0.009 0.000 2.225 91 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 91 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 91 G C 0.129 175.032 174.900 0.005 0.000 0.988 91 G CA 0.365 45.461 45.100 -0.007 0.000 0.625 91 G HN 0.378 nan 8.290 nan 0.000 0.527 92 I N 0.917 121.493 120.570 0.010 0.000 2.533 92 I HA 0.515 4.685 4.170 0.000 0.000 0.284 92 I C 0.105 176.257 176.117 0.058 0.000 1.109 92 I CA 0.177 61.498 61.300 0.034 0.000 1.412 92 I CB 0.972 38.989 38.000 0.029 0.000 1.396 92 I HN 0.167 nan 8.210 nan 0.000 0.543 93 L N 6.343 127.613 121.223 0.078 0.000 2.676 93 L HA 0.173 4.513 4.340 0.000 0.000 0.262 93 L C 0.165 177.043 176.870 0.013 0.000 0.932 93 L CA -0.159 54.736 54.840 0.092 0.000 0.932 93 L CB 1.723 43.806 42.059 0.039 0.000 1.355 93 L HN 0.716 nan 8.230 nan 0.000 0.421 94 S N 1.458 117.095 115.700 -0.105 0.000 2.600 94 S HA 0.274 4.744 4.470 0.000 0.000 0.265 94 S C 1.026 175.481 174.600 -0.242 0.000 1.325 94 S CA 0.381 58.405 58.200 -0.293 0.000 1.002 94 S CB 0.990 63.761 63.200 -0.715 0.000 0.921 94 S HN 0.676 nan 8.310 nan 0.000 0.554 95 T N 2.749 117.179 114.554 -0.208 0.000 2.746 95 T HA 0.011 4.361 4.350 0.000 0.000 0.267 95 T C -0.964 173.614 174.700 -0.204 0.000 1.039 95 T CA 1.678 63.672 62.100 -0.177 0.000 1.142 95 T CB -1.449 67.325 68.868 -0.157 0.000 0.866 95 T HN 0.581 nan 8.240 nan 0.000 0.444 96 P HA 0.006 nan 4.420 nan 0.000 0.215 96 P C 1.453 178.687 177.300 -0.110 0.000 1.153 96 P CA 1.149 64.155 63.100 -0.156 0.000 0.853 96 P CB -0.160 31.479 31.700 -0.101 0.000 0.788 97 A N -0.656 121.988 122.820 -0.292 0.000 1.898 97 A HA -0.149 4.171 4.320 0.000 0.000 0.216 97 A C 2.297 179.873 177.584 -0.014 0.000 1.181 97 A CA 1.787 53.758 52.037 -0.110 0.000 0.620 97 A CB -1.704 17.199 19.000 -0.162 0.000 0.819 97 A HN 0.010 nan 8.150 nan 0.000 0.442 98 V N -0.396 119.480 119.914 -0.064 0.000 2.295 98 V HA -0.232 3.888 4.120 0.000 0.000 0.246 98 V C 2.781 178.840 176.094 -0.058 0.000 1.049 98 V CA 2.326 64.597 62.300 -0.049 0.000 1.024 98 V CB -0.995 30.787 31.823 -0.070 0.000 0.648 98 V HN 0.645 nan 8.190 nan 0.000 0.447 99 S N -1.011 114.633 115.700 -0.093 0.000 2.359 99 S HA -0.297 4.173 4.470 0.000 0.000 0.224 99 S C 2.163 176.728 174.600 -0.058 0.000 1.035 99 S CA 2.076 60.209 58.200 -0.112 0.000 1.018 99 S CB -0.712 62.380 63.200 -0.180 0.000 0.876 99 S HN 0.733 nan 8.310 nan 0.000 0.448 100 C N 1.121 120.421 119.300 0.001 0.000 2.413 100 C HA -0.021 4.439 4.460 0.000 0.000 0.276 100 C C 2.421 177.437 174.990 0.043 0.000 1.236 100 C CA 1.021 60.073 59.018 0.056 0.000 1.735 100 C CB -1.641 26.209 27.740 0.185 0.000 2.031 100 C HN 0.707 nan 8.230 nan 0.000 0.474 101 I N 0.625 121.221 120.570 0.043 0.000 2.252 101 I HA -0.143 4.027 4.170 0.000 0.000 0.245 101 I C 2.451 178.572 176.117 0.006 0.000 1.102 101 I CA 1.682 63.000 61.300 0.031 0.000 1.385 101 I CB -0.463 37.557 38.000 0.033 0.000 1.064 101 I HN 0.334 nan 8.210 nan 0.000 0.414 102 I N 0.683 121.244 120.570 -0.014 0.000 2.151 102 I HA -0.346 3.824 4.170 0.000 0.000 0.243 102 I C 2.761 178.866 176.117 -0.020 0.000 1.080 102 I CA 1.679 62.963 61.300 -0.027 0.000 1.339 102 I CB -0.452 37.513 38.000 -0.059 0.000 1.039 102 I HN 0.189 nan 8.210 nan 0.000 0.409 103 R N 0.518 121.006 120.500 -0.020 0.000 2.066 103 R HA -0.153 4.187 4.340 0.000 0.000 0.232 103 R C 2.379 178.678 176.300 -0.002 0.000 1.131 103 R CA 1.191 57.284 56.100 -0.012 0.000 0.955 103 R CB -0.368 29.923 30.300 -0.015 0.000 0.851 103 R HN 0.275 nan 8.270 nan 0.000 0.432 104 K N 1.522 121.925 120.400 0.005 0.000 2.000 104 K HA -0.190 4.130 4.320 0.000 0.000 0.218 104 K C 1.885 178.488 176.600 0.006 0.000 1.053 104 K CA 2.137 58.429 56.287 0.009 0.000 0.946 104 K CB -0.225 32.285 32.500 0.018 0.000 0.723 104 K HN 0.321 nan 8.250 nan 0.000 0.446 105 I N -1.455 119.119 120.570 0.006 0.000 3.735 105 I HA 0.062 4.232 4.170 0.000 0.000 0.310 105 I C -0.658 175.461 176.117 0.004 0.000 1.270 105 I CA -0.099 61.204 61.300 0.005 0.000 1.207 105 I CB 0.151 38.154 38.000 0.005 0.000 1.013 105 I HN 0.078 nan 8.210 nan 0.000 0.452 106 K N 0.625 121.026 120.400 0.002 0.000 3.150 106 K HA -0.169 4.151 4.320 0.000 0.000 0.267 106 K C 0.314 176.917 176.600 0.004 0.000 1.028 106 K CA 0.882 57.170 56.287 0.002 0.000 0.753 106 K CB -2.270 30.233 32.500 0.005 0.000 1.288 106 K HN 0.670 nan 8.250 nan 0.000 0.473 107 A N 0.404 123.225 122.820 0.000 0.000 2.346 107 A HA 0.384 4.704 4.320 0.000 0.000 0.252 107 A C 1.706 179.293 177.584 0.005 0.000 1.089 107 A CA 0.021 52.061 52.037 0.005 0.000 0.797 107 A CB 0.282 19.283 19.000 0.002 0.000 1.047 107 A HN 0.290 nan 8.150 nan 0.000 0.494 108 I N -0.336 120.249 120.570 0.024 0.000 2.493 108 I HA 0.207 4.378 4.170 0.000 0.000 0.254 108 I C 1.097 177.216 176.117 0.004 0.000 1.160 108 I CA 1.910 63.230 61.300 0.034 0.000 1.445 108 I CB -0.307 37.736 38.000 0.071 0.000 1.086 108 I HN 1.002 nan 8.210 nan 0.000 0.433 109 G N -1.776 107.009 108.800 -0.024 0.000 2.344 109 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 109 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 109 G C -0.837 174.006 174.900 -0.095 0.000 1.281 109 G CA -0.290 44.717 45.100 -0.155 0.000 0.877 109 G HN 0.505 nan 8.290 nan 0.000 0.494 110 G N -1.244 107.446 108.800 -0.183 0.000 2.698 110 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 110 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 110 G C -1.500 173.429 174.900 0.048 0.000 1.437 110 G CA -0.665 44.419 45.100 -0.027 0.000 0.852 110 G HN 0.788 nan 8.290 nan 0.000 0.499 111 I N 1.461 122.098 120.570 0.111 0.000 2.354 111 I HA 0.340 4.510 4.170 0.000 0.000 0.286 111 I C -0.380 175.768 176.117 0.051 0.000 1.007 111 I CA -0.503 60.880 61.300 0.138 0.000 1.167 111 I CB 1.419 39.499 38.000 0.134 0.000 1.320 111 I HN 0.185 nan 8.210 nan 0.000 0.458 112 I N 6.701 127.287 120.570 0.027 0.000 2.304 112 I HA 0.203 4.373 4.170 0.000 0.000 0.291 112 I C -0.392 175.695 176.117 -0.051 0.000 1.018 112 I CA -0.731 60.556 61.300 -0.021 0.000 1.260 112 I CB 1.016 38.988 38.000 -0.047 0.000 1.390 112 I HN 0.276 nan 8.210 nan 0.000 0.475 113 L N 6.145 127.318 121.223 -0.083 0.000 2.328 113 L HA 0.407 4.747 4.340 0.000 0.000 0.280 113 L C 0.236 176.949 176.870 -0.261 0.000 1.111 113 L CA 0.399 55.112 54.840 -0.212 0.000 0.909 113 L CB -0.420 41.575 42.059 -0.107 0.000 1.277 113 L HN 0.654 nan 8.230 nan 0.000 0.433 114 T N 1.410 115.790 114.554 -0.290 0.000 2.889 114 T HA 0.848 5.198 4.350 0.000 0.000 0.315 114 T C -0.951 173.631 174.700 -0.197 0.000 1.291 114 T CA -0.116 61.869 62.100 -0.192 0.000 1.028 114 T CB 1.949 70.765 68.868 -0.086 0.000 1.235 114 T HN 0.582 nan 8.240 nan 0.000 0.491 118 N N 6.317 124.411 118.700 -1.010 0.000 2.468 118 N HA 0.141 4.881 4.740 0.000 0.000 0.265 118 N C -2.167 173.016 175.510 -0.546 0.000 1.199 118 N CA -0.844 51.737 53.050 -0.783 0.000 0.928 118 N CB 0.706 38.901 38.487 -0.486 0.000 1.059 118 N HN 0.315 nan 8.380 nan 0.000 0.467 119 P HA -0.012 nan 4.420 nan 0.000 0.268 119 P C 0.105 177.440 177.300 0.058 0.000 1.189 119 P CA 0.034 62.990 63.100 -0.240 0.000 0.771 119 P CB 0.602 32.185 31.700 -0.195 0.000 0.822 120 G N -0.590 108.408 108.800 0.330 0.000 2.568 120 G HA2 0.720 4.681 3.960 0.000 0.000 0.313 120 G HA3 0.720 4.681 3.960 0.000 0.000 0.313 120 G C -0.260 174.792 174.900 0.253 0.000 1.227 120 G CA -0.397 44.956 45.100 0.420 0.000 0.979 120 G HN 0.849 nan 8.290 nan 0.000 0.486 121 G N -0.512 108.423 108.800 0.226 0.000 2.373 121 G HA2 0.081 4.041 3.960 0.000 0.000 0.634 121 G HA3 0.081 4.041 3.960 0.000 0.000 0.634 121 G C -2.131 172.633 174.900 -0.228 0.000 1.267 121 G CA 0.074 45.182 45.100 0.014 0.000 1.008 121 G HN 0.564 nan 8.290 nan 0.000 0.497 122 P HA -0.008 nan 4.420 nan 0.000 0.216 122 P C 1.117 178.276 177.300 -0.235 0.000 1.150 122 P CA 1.554 64.267 63.100 -0.646 0.000 0.837 122 P CB 0.035 31.391 31.700 -0.572 0.000 0.786 123 N N -1.264 117.356 118.700 -0.134 0.000 2.238 123 N HA 0.140 4.881 4.740 0.000 0.000 0.222 123 N C 0.960 176.468 175.510 -0.004 0.000 1.133 123 N CA 0.229 53.246 53.050 -0.055 0.000 0.854 123 N CB 0.624 39.085 38.487 -0.043 0.000 1.041 123 N HN 0.125 nan 8.380 nan 0.000 0.510 124 G N -0.427 108.391 108.800 0.031 0.000 2.736 124 G HA2 0.243 4.203 3.960 0.000 0.000 0.229 124 G HA3 0.243 4.203 3.960 0.000 0.000 0.229 124 G C -0.413 174.550 174.900 0.106 0.000 1.380 124 G CA -0.315 44.825 45.100 0.067 0.000 1.040 124 G HN -0.061 nan 8.290 nan 0.000 0.568 125 D N -0.980 119.487 120.400 0.112 0.000 2.332 125 D HA 0.533 5.173 4.640 0.000 0.000 0.252 125 D C -1.557 174.930 176.300 0.311 0.000 1.050 125 D CA 0.210 54.304 54.000 0.157 0.000 0.970 125 D CB 2.377 43.199 40.800 0.037 0.000 1.141 125 D HN 0.088 nan 8.370 nan 0.000 0.485 126 F N -0.356 119.701 119.950 0.178 0.000 2.588 126 F HA 0.455 4.982 4.527 0.000 0.000 0.314 126 F C -0.451 175.468 175.800 0.199 0.000 1.134 126 F CA -0.340 57.759 58.000 0.165 0.000 0.961 126 F CB 1.981 41.048 39.000 0.111 0.000 1.239 126 F HN 0.308 nan 8.300 nan 0.000 0.448 127 G N 5.044 113.542 108.800 -0.503 0.000 2.533 127 G HA2 0.680 4.640 3.960 0.000 0.000 0.304 127 G HA3 0.680 4.640 3.960 0.000 0.000 0.304 127 G C -1.739 172.955 174.900 -0.344 0.000 1.263 127 G CA -0.776 44.197 45.100 -0.212 0.000 0.964 127 G HN 0.622 nan 8.290 nan 0.000 0.479 128 I N 1.385 121.964 120.570 0.015 0.000 2.537 128 I HA 0.273 4.443 4.170 0.000 0.000 0.276 128 I C 0.022 176.269 176.117 0.217 0.000 1.063 128 I CA -0.550 60.826 61.300 0.128 0.000 1.144 128 I CB 1.573 39.806 38.000 0.389 0.000 1.252 128 I HN 0.282 nan 8.210 nan 0.000 0.480 129 K N 6.280 126.744 120.400 0.107 0.000 2.234 129 K HA 0.389 4.709 4.320 0.000 0.000 0.282 129 K C -1.314 175.400 176.600 0.189 0.000 1.039 129 K CA -0.337 56.030 56.287 0.132 0.000 0.928 129 K CB 1.284 33.808 32.500 0.040 0.000 1.039 129 K HN 0.419 nan 8.250 nan 0.000 0.470 130 F N 4.289 124.261 119.950 0.037 0.000 2.411 130 F HA 0.358 4.885 4.527 0.000 0.000 0.352 130 F C -0.649 175.151 175.800 -0.001 0.000 1.123 130 F CA -0.880 57.122 58.000 0.002 0.000 1.044 130 F CB 1.083 40.076 39.000 -0.012 0.000 1.135 130 F HN 0.569 nan 8.300 nan 0.000 0.461 131 N N 5.703 124.042 118.700 -0.602 0.000 2.430 131 N HA 0.520 5.260 4.740 0.000 0.000 0.298 131 N C -0.581 174.433 175.510 -0.826 0.000 1.130 131 N CA -0.567 52.162 53.050 -0.535 0.000 0.894 131 N CB 1.748 40.050 38.487 -0.308 0.000 1.209 131 N HN 0.599 nan 8.380 nan 0.000 0.503 132 I N -1.928 118.351 120.570 -0.484 0.000 3.501 132 I HA 0.433 4.603 4.170 0.000 0.000 0.297 132 I C 1.476 177.475 176.117 -0.196 0.000 1.199 132 I CA -0.750 60.329 61.300 -0.369 0.000 0.987 132 I CB 0.855 38.743 38.000 -0.186 0.000 1.365 132 I HN 0.521 nan 8.210 nan 0.000 0.574 133 S N 1.028 116.665 115.700 -0.105 0.000 2.440 133 S HA -0.246 4.224 4.470 0.000 0.000 0.240 133 S C 1.410 175.981 174.600 -0.048 0.000 1.014 133 S CA 1.434 59.598 58.200 -0.060 0.000 0.980 133 S CB -1.115 62.071 63.200 -0.023 0.000 0.775 133 S HN 0.909 nan 8.310 nan 0.000 0.499 134 N N 1.617 120.291 118.700 -0.042 0.000 2.521 134 N HA 0.093 4.833 4.740 0.000 0.000 0.188 134 N C 1.390 176.877 175.510 -0.038 0.000 1.146 134 N CA 1.028 54.066 53.050 -0.021 0.000 0.893 134 N CB -0.684 37.807 38.487 0.006 0.000 0.975 134 N HN 0.712 nan 8.380 nan 0.000 0.451 135 G N -1.303 107.451 108.800 -0.076 0.000 2.217 135 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 135 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 135 G C 0.317 175.133 174.900 -0.141 0.000 0.990 135 G CA 0.166 45.202 45.100 -0.106 0.000 0.627 135 G HN 0.808 nan 8.290 nan 0.000 0.522 136 G N 0.418 109.162 108.800 -0.094 0.000 2.511 136 G HA2 0.735 4.695 3.960 0.000 0.000 0.316 136 G HA3 0.735 4.695 3.960 0.000 0.000 0.316 136 G C -2.093 172.754 174.900 -0.088 0.000 1.210 136 G CA -0.764 44.288 45.100 -0.081 0.000 0.969 136 G HN 0.237 nan 8.290 nan 0.000 0.492 137 P HA 0.194 nan 4.420 nan 0.000 0.267 137 P C 0.032 177.317 177.300 -0.026 0.000 1.200 137 P CA 0.071 63.147 63.100 -0.040 0.000 0.772 137 P CB 0.698 32.411 31.700 0.021 0.000 0.855 138 A N 5.537 128.339 122.820 -0.030 0.000 2.520 138 A HA 0.303 4.623 4.320 0.000 0.000 0.245 138 A C -1.577 176.044 177.584 0.061 0.000 1.072 138 A CA -0.914 51.142 52.037 0.032 0.000 0.761 138 A CB -1.206 17.918 19.000 0.206 0.000 1.004 138 A HN 0.462 nan 8.150 nan 0.000 0.499 139 P HA 0.102 nan 4.420 nan 0.000 0.274 139 P C 0.482 177.809 177.300 0.045 0.000 1.237 139 P CA -0.194 62.922 63.100 0.027 0.000 0.793 139 P CB 0.764 32.472 31.700 0.013 0.000 0.977 140 E N 1.192 121.407 120.200 0.025 0.000 2.164 140 E HA -0.295 4.055 4.350 0.000 0.000 0.206 140 E C 2.025 178.660 176.600 0.059 0.000 1.032 140 E CA 2.275 58.698 56.400 0.039 0.000 0.832 140 E CB -0.516 29.198 29.700 0.022 0.000 0.742 140 E HN 0.572 nan 8.360 nan 0.000 0.460 141 A N 0.548 123.399 122.820 0.053 0.000 1.978 141 A HA -0.197 4.123 4.320 0.000 0.000 0.220 141 A C 2.026 179.655 177.584 0.075 0.000 1.170 141 A CA 1.215 53.287 52.037 0.059 0.000 0.636 141 A CB -0.281 18.748 19.000 0.048 0.000 0.810 141 A HN 0.177 nan 8.150 nan 0.000 0.448 142 I N 0.053 120.678 120.570 0.090 0.000 2.429 142 I HA -0.113 4.057 4.170 0.000 0.000 0.247 142 I C 2.658 178.853 176.117 0.129 0.000 1.099 142 I CA 1.953 63.322 61.300 0.116 0.000 1.422 142 I CB -1.839 36.258 38.000 0.162 0.000 1.112 142 I HN 0.453 nan 8.210 nan 0.000 0.430 143 T N -0.970 113.668 114.554 0.139 0.000 2.720 143 T HA -0.188 4.162 4.350 0.000 0.000 0.268 143 T C 1.661 176.465 174.700 0.173 0.000 1.037 143 T CA 1.384 63.578 62.100 0.157 0.000 1.144 143 T CB -0.345 68.601 68.868 0.130 0.000 0.864 143 T HN 0.217 nan 8.240 nan 0.000 0.444 144 D N 1.044 121.536 120.400 0.154 0.000 2.144 144 D HA -0.056 4.585 4.640 0.000 0.000 0.200 144 D C 2.161 178.585 176.300 0.205 0.000 0.978 144 D CA 0.874 55.001 54.000 0.210 0.000 0.833 144 D CB -0.137 40.758 40.800 0.159 0.000 0.961 144 D HN 0.448 nan 8.370 nan 0.000 0.470 145 K N 0.773 121.249 120.400 0.128 0.000 2.026 145 K HA -0.129 4.191 4.320 0.000 0.000 0.208 145 K C 2.333 178.976 176.600 0.072 0.000 1.048 145 K CA 0.791 57.126 56.287 0.080 0.000 0.929 145 K CB -0.094 32.438 32.500 0.053 0.000 0.713 145 K HN 0.095 nan 8.250 nan 0.000 0.439 146 I N 0.435 121.056 120.570 0.085 0.000 2.163 146 I HA -0.296 3.874 4.170 0.000 0.000 0.243 146 I C 2.291 178.515 176.117 0.178 0.000 1.085 146 I CA 1.451 62.788 61.300 0.063 0.000 1.347 146 I CB -0.338 37.691 38.000 0.047 0.000 1.044 146 I HN 0.210 nan 8.210 nan 0.000 0.408 147 F N 1.339 121.346 119.950 0.095 0.000 2.171 147 F HA -0.289 4.238 4.527 0.000 0.000 0.300 147 F C 2.594 178.433 175.800 0.064 0.000 1.090 147 F CA 1.291 59.348 58.000 0.096 0.000 1.293 147 F CB 0.051 39.099 39.000 0.080 0.000 1.013 147 F HN 0.024 nan 8.300 nan 0.000 0.486 148 Q N 0.792 120.544 119.800 -0.080 0.000 2.079 148 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 148 Q C 2.127 178.030 176.000 -0.161 0.000 0.974 148 Q CA 1.788 57.475 55.803 -0.192 0.000 0.840 148 Q CB -0.390 28.316 28.738 -0.053 0.000 0.898 148 Q HN 0.532 nan 8.270 nan 0.000 0.430 149 I N -0.041 120.484 120.570 -0.075 0.000 2.133 149 I HA -0.307 3.863 4.170 0.000 0.000 0.238 149 I C 2.221 178.312 176.117 -0.044 0.000 1.074 149 I CA 1.371 62.640 61.300 -0.051 0.000 1.342 149 I CB -0.660 37.319 38.000 -0.036 0.000 1.053 149 I HN 0.234 nan 8.210 nan 0.000 0.404 150 S N 1.398 117.095 115.700 -0.006 0.000 2.380 150 S HA -0.281 4.189 4.470 0.000 0.000 0.229 150 S C 1.883 176.478 174.600 -0.007 0.000 1.043 150 S CA 1.460 59.685 58.200 0.042 0.000 1.038 150 S CB -0.651 62.644 63.200 0.157 0.000 0.872 150 S HN 0.430 nan 8.310 nan 0.000 0.456 151 K N 1.004 121.319 120.400 -0.141 0.000 2.211 151 K HA -0.023 4.297 4.320 0.000 0.000 0.203 151 K C 1.885 178.432 176.600 -0.088 0.000 1.050 151 K CA 1.545 57.743 56.287 -0.149 0.000 0.945 151 K CB -0.368 31.939 32.500 -0.323 0.000 0.732 151 K HN 0.792 nan 8.250 nan 0.000 0.451 152 T N -1.766 112.740 114.554 -0.080 0.000 3.085 152 T HA 0.253 4.603 4.350 0.000 0.000 0.264 152 T C 0.558 175.246 174.700 -0.019 0.000 1.019 152 T CA -0.483 61.587 62.100 -0.049 0.000 0.910 152 T CB -0.093 68.740 68.868 -0.059 0.000 1.059 152 T HN 0.034 nan 8.240 nan 0.000 0.542 153 I N 2.145 122.716 120.570 0.002 0.000 2.618 153 I HA 0.136 4.306 4.170 0.000 0.000 0.284 153 I C 1.170 177.312 176.117 0.042 0.000 1.146 153 I CA 0.145 61.463 61.300 0.030 0.000 1.425 153 I CB 0.944 38.977 38.000 0.055 0.000 1.383 153 I HN 0.112 nan 8.210 nan 0.000 0.562 154 E N 6.393 126.613 120.200 0.034 0.000 2.399 154 E HA 0.075 4.425 4.350 0.000 0.000 0.205 154 E C -0.546 176.072 176.600 0.030 0.000 0.906 154 E CA 0.383 56.799 56.400 0.026 0.000 0.998 154 E CB 0.587 30.289 29.700 0.003 0.000 1.002 154 E HN 0.829 nan 8.360 nan 0.000 0.501 155 E N -0.539 119.684 120.200 0.038 0.000 2.372 155 E HA 0.360 4.710 4.350 0.000 0.000 0.279 155 E C -1.216 175.420 176.600 0.060 0.000 0.946 155 E CA -1.040 55.359 56.400 -0.002 0.000 0.769 155 E CB 1.116 30.782 29.700 -0.056 0.000 1.230 155 E HN 0.007 nan 8.360 nan 0.000 0.442 156 Y N -0.023 120.275 120.300 -0.004 0.000 2.462 156 Y HA 0.825 5.376 4.550 0.000 0.000 0.346 156 Y C -0.808 175.078 175.900 -0.023 0.000 0.976 156 Y CA -1.324 56.767 58.100 -0.015 0.000 1.044 156 Y CB 1.472 39.927 38.460 -0.008 0.000 1.230 156 Y HN 0.718 nan 8.280 nan 0.000 0.455 157 A N 4.929 127.813 122.820 0.108 0.000 2.363 157 A HA 0.709 5.029 4.320 0.000 0.000 0.270 157 A C -0.793 176.843 177.584 0.087 0.000 1.121 157 A CA -0.588 51.467 52.037 0.030 0.000 0.800 157 A CB 0.277 19.276 19.000 -0.001 0.000 1.052 157 A HN 0.967 nan 8.150 nan 0.000 0.493 158 I N 1.092 121.680 120.570 0.030 0.000 2.841 158 I HA 0.336 4.506 4.170 0.000 0.000 0.298 158 I C -1.277 174.821 176.117 -0.031 0.000 1.304 158 I CA -0.646 60.674 61.300 0.032 0.000 1.019 158 I CB 1.927 40.018 38.000 0.152 0.000 1.282 158 I HN 0.577 nan 8.210 nan 0.000 0.432 159 C N 8.610 127.867 119.300 -0.072 0.000 2.135 159 C HA 0.279 4.739 4.460 0.000 0.000 0.345 159 C C -0.886 174.066 174.990 -0.064 0.000 1.067 159 C CA -1.006 57.962 59.018 -0.085 0.000 1.517 159 C CB -0.408 27.246 27.740 -0.144 0.000 1.923 159 C HN 0.572 nan 8.230 nan 0.000 0.466 160 P HA -0.181 nan 4.420 nan 0.000 0.216 160 P C 1.053 178.337 177.300 -0.025 0.000 1.150 160 P CA 1.884 64.973 63.100 -0.018 0.000 0.837 160 P CB 0.197 31.895 31.700 -0.004 0.000 0.786 161 D N -0.047 120.337 120.400 -0.027 0.000 2.224 161 D HA -0.093 4.547 4.640 0.000 0.000 0.205 161 D C 1.205 177.485 176.300 -0.034 0.000 0.965 161 D CA 0.088 54.076 54.000 -0.019 0.000 0.852 161 D CB -1.256 39.541 40.800 -0.005 0.000 0.947 161 D HN 0.222 nan 8.370 nan 0.000 0.494 162 L N 0.454 121.629 121.223 -0.079 0.000 2.462 162 L HA 0.154 4.494 4.340 0.000 0.000 0.272 162 L C -0.030 176.747 176.870 -0.154 0.000 1.166 162 L CA 0.108 54.856 54.840 -0.154 0.000 0.880 162 L CB 0.262 42.161 42.059 -0.267 0.000 1.142 162 L HN -0.096 nan 8.230 nan 0.000 0.473 163 K N 4.910 125.235 120.400 -0.126 0.000 2.501 163 K HA 0.571 4.891 4.320 0.000 0.000 0.252 163 K C -1.404 175.190 176.600 -0.011 0.000 0.934 163 K CA -0.815 55.429 56.287 -0.071 0.000 0.797 163 K CB 2.004 34.493 32.500 -0.018 0.000 1.270 163 K HN 0.451 nan 8.250 nan 0.000 0.431 164 V N -0.422 119.494 119.914 0.004 0.000 2.769 164 V HA 0.513 4.634 4.120 0.000 0.000 0.312 164 V C -0.553 175.585 176.094 0.074 0.000 1.058 164 V CA -0.805 61.562 62.300 0.111 0.000 0.952 164 V CB 1.725 33.623 31.823 0.124 0.000 1.019 164 V HN 0.821 nan 8.190 nan 0.000 0.445 165 D N 2.167 122.620 120.400 0.087 0.000 2.316 165 D HA 0.270 4.910 4.640 0.000 0.000 0.245 165 D C 0.543 176.862 176.300 0.033 0.000 1.171 165 D CA -0.194 53.833 54.000 0.045 0.000 0.856 165 D CB 1.652 42.476 40.800 0.040 0.000 1.090 165 D HN 0.518 nan 8.370 nan 0.000 0.476 166 L N 3.612 124.843 121.223 0.014 0.000 2.478 166 L HA 0.152 4.493 4.340 0.000 0.000 0.223 166 L C 2.290 179.160 176.870 0.001 0.000 1.140 166 L CA 0.935 55.778 54.840 0.006 0.000 0.842 166 L CB -0.131 41.923 42.059 -0.008 0.000 0.953 166 L HN 0.608 nan 8.230 nan 0.000 0.452 167 G N -2.005 106.795 108.800 0.000 0.000 2.838 167 G HA2 0.079 4.040 3.960 0.000 0.000 0.210 167 G HA3 0.079 4.040 3.960 0.000 0.000 0.210 167 G C 0.361 175.259 174.900 -0.004 0.000 1.153 167 G CA -0.024 45.073 45.100 -0.004 0.000 0.778 167 G HN 0.084 nan 8.290 nan 0.000 0.539 168 V N 2.727 122.641 119.914 0.001 0.000 2.385 168 V HA 0.292 4.413 4.120 0.000 0.000 0.269 168 V C 0.447 176.538 176.094 -0.005 0.000 1.043 168 V CA -0.715 61.584 62.300 -0.002 0.000 0.906 168 V CB 1.145 32.970 31.823 0.002 0.000 0.995 168 V HN 0.142 nan 8.190 nan 0.000 0.467 169 L N 5.034 126.251 121.223 -0.010 0.000 2.482 169 L HA 0.569 4.909 4.340 0.000 0.000 0.273 169 L C 1.084 177.944 176.870 -0.017 0.000 1.228 169 L CA 1.010 55.843 54.840 -0.013 0.000 0.827 169 L CB 0.138 42.189 42.059 -0.014 0.000 1.099 169 L HN 0.896 nan 8.230 nan 0.000 0.494 170 G N 1.620 110.408 108.800 -0.020 0.000 2.483 170 G HA2 -0.144 3.816 3.960 0.000 0.000 0.521 170 G HA3 -0.144 3.816 3.960 0.000 0.000 0.521 170 G C -1.023 173.855 174.900 -0.037 0.000 1.278 170 G CA -0.794 44.289 45.100 -0.028 0.000 0.965 170 G HN 0.529 nan 8.290 nan 0.000 0.504 171 K N 0.683 121.052 120.400 -0.052 0.000 2.227 171 K HA 0.453 4.773 4.320 0.000 0.000 0.280 171 K C -0.044 176.492 176.600 -0.107 0.000 1.041 171 K CA -0.150 56.093 56.287 -0.073 0.000 0.905 171 K CB 1.122 33.574 32.500 -0.080 0.000 1.068 171 K HN 0.487 nan 8.250 nan 0.000 0.470 172 Q N 2.537 122.265 119.800 -0.121 0.000 2.333 172 Q HA 0.216 4.556 4.340 0.000 0.000 0.268 172 Q C -1.016 174.765 176.000 -0.365 0.000 1.007 172 Q CA -0.535 55.122 55.803 -0.244 0.000 0.810 172 Q CB 2.421 31.104 28.738 -0.091 0.000 1.264 172 Q HN 0.402 nan 8.270 nan 0.000 0.452 173 Q N 2.249 121.724 119.800 -0.543 0.000 2.312 173 Q HA 0.563 4.903 4.340 0.000 0.000 0.263 173 Q C -1.359 174.267 176.000 -0.624 0.000 0.995 173 Q CA -0.404 55.157 55.803 -0.404 0.000 0.853 173 Q CB 1.419 30.021 28.738 -0.227 0.000 1.300 173 Q HN 0.468 nan 8.270 nan 0.000 0.448 174 F N 0.465 120.448 119.950 0.055 0.000 2.576 174 F HA 0.359 4.886 4.527 0.000 0.000 0.313 174 F C -0.507 175.352 175.800 0.098 0.000 1.078 174 F CA -0.997 57.063 58.000 0.100 0.000 0.921 174 F CB 1.888 41.001 39.000 0.188 0.000 1.232 174 F HN 0.396 nan 8.300 nan 0.000 0.459 175 D N 2.449 122.982 120.400 0.222 0.000 2.193 175 D HA 0.555 5.195 4.640 0.000 0.000 0.244 175 D C -0.923 175.455 176.300 0.129 0.000 1.064 175 D CA -0.264 53.816 54.000 0.134 0.000 0.845 175 D CB 1.412 42.249 40.800 0.062 0.000 1.148 175 D HN 0.272 nan 8.370 nan 0.000 0.464 176 L N 2.408 123.692 121.223 0.102 0.000 2.295 176 L HA 0.301 4.641 4.340 0.000 0.000 0.285 176 L C 0.566 177.463 176.870 0.046 0.000 1.035 176 L CA -1.063 53.813 54.840 0.060 0.000 0.806 176 L CB 1.118 43.199 42.059 0.038 0.000 1.214 176 L HN 0.500 nan 8.230 nan 0.000 0.426 177 E N 3.803 124.022 120.200 0.031 0.000 3.025 177 E HA -0.251 4.099 4.350 0.000 0.000 0.248 177 E C 0.532 177.153 176.600 0.035 0.000 0.938 177 E CA 0.788 57.205 56.400 0.029 0.000 0.958 177 E CB -0.209 29.501 29.700 0.016 0.000 0.898 177 E HN 0.843 nan 8.360 nan 0.000 0.537 178 N N 2.206 120.933 118.700 0.045 0.000 2.946 178 N HA -0.242 4.498 4.740 0.000 0.000 0.223 178 N C -0.814 174.749 175.510 0.087 0.000 0.850 178 N CA 1.338 54.424 53.050 0.059 0.000 1.057 178 N CB -0.430 38.083 38.487 0.044 0.000 1.020 178 N HN 0.587 nan 8.380 nan 0.000 0.616 179 K N 0.892 121.342 120.400 0.084 0.000 2.349 179 K HA 0.009 4.329 4.320 0.000 0.000 0.289 179 K C 0.634 177.327 176.600 0.155 0.000 1.064 179 K CA -0.186 56.171 56.287 0.116 0.000 0.947 179 K CB 0.210 32.762 32.500 0.087 0.000 1.007 179 K HN 0.180 nan 8.250 nan 0.000 0.478 180 F N 2.585 122.553 119.950 0.030 0.000 2.236 180 F HA -0.217 4.310 4.527 0.000 0.000 0.302 180 F C 0.266 176.088 175.800 0.037 0.000 1.073 180 F CA 1.368 59.386 58.000 0.030 0.000 1.336 180 F CB 0.323 39.336 39.000 0.023 0.000 1.040 180 F HN 0.315 nan 8.300 nan 0.000 0.507 181 K N 1.328 121.787 120.400 0.098 0.000 2.182 181 K HA 0.306 4.626 4.320 0.000 0.000 0.262 181 K C -2.363 174.264 176.600 0.046 0.000 0.957 181 K CA -2.282 54.020 56.287 0.025 0.000 0.842 181 K CB 0.688 33.251 32.500 0.106 0.000 1.099 181 K HN -0.132 nan 8.250 nan 0.000 0.438 182 P HA 0.095 nan 4.420 nan 0.000 0.277 182 P C -0.873 176.538 177.300 0.186 0.000 1.240 182 P CA -0.470 62.684 63.100 0.090 0.000 0.798 182 P CB 0.521 32.234 31.700 0.022 0.000 0.979 183 F N 1.835 121.848 119.950 0.105 0.000 2.424 183 F HA 0.290 4.817 4.527 0.000 0.000 0.356 183 F C -0.265 175.647 175.800 0.186 0.000 1.110 183 F CA 0.097 58.176 58.000 0.132 0.000 1.161 183 F CB 0.383 39.466 39.000 0.139 0.000 1.115 183 F HN 0.109 nan 8.300 nan 0.000 0.507 184 T N 6.458 120.744 114.554 -0.447 0.000 2.771 184 T HA 0.516 4.867 4.350 0.000 0.000 0.281 184 T C -0.707 173.631 174.700 -0.603 0.000 0.982 184 T CA -0.556 61.298 62.100 -0.410 0.000 0.978 184 T CB 1.214 69.964 68.868 -0.197 0.000 0.930 184 T HN 0.349 nan 8.240 nan 0.000 0.447 185 V N 3.593 123.293 119.914 -0.358 0.000 2.384 185 V HA 0.416 4.536 4.120 0.000 0.000 0.287 185 V C 0.118 176.156 176.094 -0.092 0.000 1.020 185 V CA -0.758 61.412 62.300 -0.216 0.000 0.850 185 V CB 1.489 33.301 31.823 -0.018 0.000 0.987 185 V HN 0.858 nan 8.190 nan 0.000 0.436 186 E N 4.823 124.977 120.200 -0.077 0.000 2.114 186 E HA 0.419 4.769 4.350 0.000 0.000 0.266 186 E C -1.057 175.530 176.600 -0.023 0.000 0.896 186 E CA -0.691 55.681 56.400 -0.047 0.000 0.750 186 E CB 1.083 30.754 29.700 -0.049 0.000 1.121 186 E HN 0.501 nan 8.360 nan 0.000 0.413 187 I N 5.280 125.841 120.570 -0.014 0.000 2.301 187 I HA 0.182 4.352 4.170 0.000 0.000 0.292 187 I C 0.036 176.148 176.117 -0.009 0.000 1.046 187 I CA -0.390 60.906 61.300 -0.006 0.000 1.282 187 I CB 0.797 38.797 38.000 -0.001 0.000 1.409 187 I HN 0.310 nan 8.210 nan 0.000 0.484 188 V N 5.856 125.767 119.914 -0.005 0.000 2.612 188 V HA 0.142 4.262 4.120 0.000 0.000 0.301 188 V C 0.298 176.389 176.094 -0.005 0.000 1.046 188 V CA -0.750 61.549 62.300 -0.002 0.000 0.946 188 V CB 2.176 34.003 31.823 0.005 0.000 1.003 188 V HN 0.735 nan 8.190 nan 0.000 0.459 189 D N 2.532 122.927 120.400 -0.008 0.000 2.472 189 D HA 0.000 4.640 4.640 0.000 0.000 0.237 189 D C 1.163 177.446 176.300 -0.028 0.000 1.141 189 D CA 0.574 54.560 54.000 -0.024 0.000 0.875 189 D CB 1.154 41.941 40.800 -0.023 0.000 1.192 189 D HN 0.497 nan 8.370 nan 0.000 0.450 190 S N 1.645 117.302 115.700 -0.070 0.000 2.423 190 S HA -0.082 4.388 4.470 0.000 0.000 0.231 190 S C 1.695 176.211 174.600 -0.140 0.000 1.014 190 S CA 0.491 58.641 58.200 -0.083 0.000 0.965 190 S CB 0.151 63.266 63.200 -0.142 0.000 0.785 190 S HN 0.476 nan 8.310 nan 0.000 0.495 191 V N 1.050 120.831 119.914 -0.221 0.000 3.263 191 V HA 0.071 4.192 4.120 0.000 0.000 0.248 191 V C 2.355 178.511 176.094 0.103 0.000 1.145 191 V CA 0.429 62.635 62.300 -0.157 0.000 1.107 191 V CB -0.303 31.328 31.823 -0.319 0.000 0.797 191 V HN 0.337 nan 8.190 nan 0.000 0.467 192 E N 1.965 122.199 120.200 0.055 0.000 2.033 192 E HA -0.301 4.049 4.350 0.000 0.000 0.199 192 E C 2.223 178.882 176.600 0.099 0.000 1.011 192 E CA 2.171 58.613 56.400 0.070 0.000 0.815 192 E CB -0.195 29.525 29.700 0.033 0.000 0.755 192 E HN 0.484 nan 8.360 nan 0.000 0.451 193 A N 0.040 122.925 122.820 0.108 0.000 1.933 193 A HA -0.205 4.116 4.320 0.000 0.000 0.218 193 A C 2.210 179.881 177.584 0.145 0.000 1.175 193 A CA 1.605 53.704 52.037 0.103 0.000 0.628 193 A CB -0.976 18.081 19.000 0.095 0.000 0.814 193 A HN 0.560 nan 8.150 nan 0.000 0.444 194 Y N 0.302 120.664 120.300 0.103 0.000 2.133 194 Y HA -0.076 4.474 4.550 0.000 0.000 0.287 194 Y C 2.693 178.679 175.900 0.144 0.000 1.134 194 Y CA 1.622 59.807 58.100 0.143 0.000 1.133 194 Y CB -0.365 38.244 38.460 0.247 0.000 0.987 194 Y HN 0.309 nan 8.280 nan 0.000 0.502 195 A N -0.722 122.207 122.820 0.182 0.000 1.972 195 A HA -0.185 4.135 4.320 0.000 0.000 0.219 195 A C 2.151 179.716 177.584 -0.032 0.000 1.169 195 A CA 2.184 54.285 52.037 0.106 0.000 0.635 195 A CB -1.294 17.825 19.000 0.199 0.000 0.810 195 A HN 0.535 nan 8.150 nan 0.000 0.446 196 T N -0.318 114.222 114.554 -0.024 0.000 2.788 196 T HA -0.162 4.188 4.350 0.000 0.000 0.268 196 T C 1.912 176.530 174.700 -0.138 0.000 1.044 196 T CA 1.593 63.646 62.100 -0.079 0.000 1.139 196 T CB -0.274 68.574 68.868 -0.033 0.000 0.867 196 T HN 0.572 nan 8.240 nan 0.000 0.454 197 M N 0.627 120.148 119.600 -0.131 0.000 2.099 197 M HA -0.012 4.468 4.480 0.000 0.000 0.262 197 M C 1.959 178.112 176.300 -0.245 0.000 1.067 197 M CA 1.606 56.811 55.300 -0.159 0.000 1.124 197 M CB -0.281 32.243 32.600 -0.126 0.000 1.353 197 M HN 0.197 nan 8.290 nan 0.000 0.410 198 L N -0.320 120.734 121.223 -0.282 0.000 2.131 198 L HA -0.191 4.149 4.340 0.000 0.000 0.210 198 L C 2.591 179.222 176.870 -0.398 0.000 1.092 198 L CA 1.108 55.828 54.840 -0.201 0.000 0.759 198 L CB -0.684 41.380 42.059 0.009 0.000 0.903 198 L HN 0.384 nan 8.230 nan 0.000 0.435 199 R N 0.712 120.807 120.500 -0.675 0.000 2.096 199 R HA -0.151 4.189 4.340 0.000 0.000 0.235 199 R C 1.663 177.646 176.300 -0.529 0.000 1.127 199 R CA 1.764 57.256 56.100 -1.013 0.000 0.968 199 R CB -0.074 29.861 30.300 -0.608 0.000 0.861 199 R HN 0.416 nan 8.270 nan 0.000 0.440 200 N N -1.055 117.448 118.700 -0.328 0.000 2.353 200 N HA 0.112 4.852 4.740 0.000 0.000 0.185 200 N C 1.029 176.420 175.510 -0.199 0.000 1.098 200 N CA 0.272 53.198 53.050 -0.207 0.000 0.872 200 N CB 0.372 38.777 38.487 -0.137 0.000 0.970 200 N HN 0.188 nan 8.380 nan 0.000 0.467 201 I N -0.563 119.815 120.570 -0.320 0.000 2.429 201 I HA 0.029 4.199 4.170 0.000 0.000 0.247 201 I C -0.044 175.745 176.117 -0.546 0.000 1.099 201 I CA 0.637 61.635 61.300 -0.503 0.000 1.422 201 I CB 0.203 37.682 38.000 -0.868 0.000 1.112 201 I HN -0.061 nan 8.210 nan 0.000 0.430 202 F N 0.042 119.941 119.950 -0.086 0.000 2.461 202 F HA 0.278 4.805 4.527 0.000 0.000 0.332 202 F C 0.311 176.148 175.800 0.061 0.000 1.073 202 F CA -0.988 57.023 58.000 0.020 0.000 1.017 202 F CB 0.295 39.377 39.000 0.137 0.000 1.301 202 F HN -0.228 nan 8.300 nan 0.000 0.492 203 D N 0.346 120.957 120.400 0.352 0.000 2.499 203 D HA 0.181 4.821 4.640 0.000 0.000 0.225 203 D C 0.624 177.127 176.300 0.338 0.000 1.124 203 D CA -0.145 53.998 54.000 0.240 0.000 0.938 203 D CB -0.279 40.611 40.800 0.151 0.000 1.014 203 D HN 0.207 nan 8.370 nan 0.000 0.517 204 F N 1.689 121.669 119.950 0.050 0.000 2.373 204 F HA -0.099 4.428 4.527 0.000 0.000 0.300 204 F C 1.761 177.565 175.800 0.006 0.000 1.080 204 F CA 0.760 58.773 58.000 0.021 0.000 1.417 204 F CB -0.696 38.318 39.000 0.023 0.000 1.070 204 F HN 0.468 nan 8.300 nan 0.000 0.546 205 N N -0.258 118.552 118.700 0.183 0.000 2.109 205 N HA -0.090 4.650 4.740 0.000 0.000 0.188 205 N C 2.110 177.651 175.510 0.051 0.000 1.034 205 N CA 0.913 54.019 53.050 0.092 0.000 0.846 205 N CB -0.291 38.240 38.487 0.073 0.000 1.010 205 N HN 0.188 nan 8.380 nan 0.000 0.425 206 A N 1.534 124.386 122.820 0.053 0.000 1.940 206 A HA -0.099 4.221 4.320 0.000 0.000 0.219 206 A C 2.132 179.707 177.584 -0.015 0.000 1.176 206 A CA 1.112 53.161 52.037 0.021 0.000 0.631 206 A CB -0.710 18.308 19.000 0.029 0.000 0.814 206 A HN 0.179 nan 8.150 nan 0.000 0.446 207 L N -1.131 120.075 121.223 -0.029 0.000 2.109 207 L HA -0.119 4.221 4.340 0.000 0.000 0.207 207 L C 2.618 179.423 176.870 -0.108 0.000 1.086 207 L CA 1.155 55.929 54.840 -0.110 0.000 0.760 207 L CB -0.498 41.436 42.059 -0.209 0.000 0.910 207 L HN 0.260 nan 8.230 nan 0.000 0.437 208 K N 0.874 121.230 120.400 -0.072 0.000 2.057 208 K HA -0.189 4.131 4.320 0.000 0.000 0.207 208 K C 1.900 178.476 176.600 -0.040 0.000 1.049 208 K CA 1.561 57.815 56.287 -0.055 0.000 0.931 208 K CB -0.032 32.460 32.500 -0.013 0.000 0.714 208 K HN 0.400 nan 8.250 nan 0.000 0.440 209 E N 0.714 120.899 120.200 -0.026 0.000 2.051 209 E HA -0.167 4.183 4.350 0.000 0.000 0.192 209 E C 2.094 178.675 176.600 -0.033 0.000 0.991 209 E CA 0.752 57.139 56.400 -0.021 0.000 0.799 209 E CB -0.104 29.588 29.700 -0.012 0.000 0.748 209 E HN 0.185 nan 8.360 nan 0.000 0.449 210 L N 0.712 121.906 121.223 -0.048 0.000 2.042 210 L HA -0.201 4.139 4.340 0.000 0.000 0.210 210 L C 2.129 178.962 176.870 -0.062 0.000 1.076 210 L CA 1.435 56.239 54.840 -0.060 0.000 0.749 210 L CB -0.106 41.901 42.059 -0.086 0.000 0.893 210 L HN 0.236 nan 8.230 nan 0.000 0.432 211 L N -1.901 119.280 121.223 -0.071 0.000 2.375 211 L HA -0.025 4.315 4.340 0.000 0.000 0.215 211 L C 2.149 178.996 176.870 -0.039 0.000 1.108 211 L CA 0.298 55.101 54.840 -0.061 0.000 0.830 211 L CB 0.027 42.036 42.059 -0.083 0.000 0.959 211 L HN 0.153 nan 8.230 nan 0.000 0.457 212 S N -0.675 115.004 115.700 -0.035 0.000 2.566 212 S HA 0.178 4.648 4.470 0.000 0.000 0.234 212 S C 1.275 175.865 174.600 -0.017 0.000 1.075 212 S CA 0.203 58.390 58.200 -0.022 0.000 0.926 212 S CB -0.044 63.144 63.200 -0.020 0.000 0.811 212 S HN 0.374 nan 8.310 nan 0.000 0.518 213 G N 2.756 111.546 108.800 -0.018 0.000 2.855 213 G HA2 0.145 4.105 3.960 0.000 0.000 0.248 213 G HA3 0.145 4.105 3.960 0.000 0.000 0.248 213 G C -1.668 173.224 174.900 -0.012 0.000 1.243 213 G CA -0.597 44.495 45.100 -0.014 0.000 0.881 213 G HN 0.145 nan 8.290 nan 0.000 0.598 214 P HA -0.181 nan 4.420 nan 0.000 0.217 214 P C 1.491 178.785 177.300 -0.011 0.000 1.148 214 P CA 1.736 64.831 63.100 -0.009 0.000 0.834 214 P CB -0.052 31.644 31.700 -0.007 0.000 0.783 215 N N -0.659 118.033 118.700 -0.013 0.000 2.270 215 N HA -0.146 4.594 4.740 0.000 0.000 0.181 215 N C 0.615 176.115 175.510 -0.017 0.000 1.016 215 N CA 0.082 53.123 53.050 -0.014 0.000 0.870 215 N CB -0.795 37.683 38.487 -0.015 0.000 0.979 215 N HN -0.160 nan 8.380 nan 0.000 0.431 216 R N -0.025 120.464 120.500 -0.018 0.000 3.036 216 R HA -0.204 4.136 4.340 0.000 0.000 0.186 216 R C -0.951 175.338 176.300 -0.018 0.000 0.923 216 R CA -0.063 56.026 56.100 -0.019 0.000 0.922 216 R CB -0.723 29.568 30.300 -0.014 0.000 2.283 216 R HN 0.466 nan 8.270 nan 0.000 0.400 217 L N 4.917 126.125 121.223 -0.025 0.000 2.477 217 L HA 0.055 4.395 4.340 0.000 0.000 0.272 217 L C 0.041 176.916 176.870 0.008 0.000 1.157 217 L CA 0.940 55.770 54.840 -0.018 0.000 0.889 217 L CB 0.542 42.570 42.059 -0.051 0.000 1.158 217 L HN 0.393 nan 8.230 nan 0.000 0.473 218 K N 7.185 127.604 120.400 0.031 0.000 2.284 218 K HA 0.397 4.717 4.320 0.000 0.000 0.287 218 K C -0.444 176.245 176.600 0.150 0.000 1.081 218 K CA -0.031 56.298 56.287 0.069 0.000 0.910 218 K CB 0.322 32.835 32.500 0.022 0.000 1.088 218 K HN 0.614 nan 8.250 nan 0.000 0.478 219 I N -0.851 119.810 120.570 0.153 0.000 2.750 219 I HA 0.644 4.814 4.170 0.000 0.000 0.308 219 I C -0.645 175.543 176.117 0.118 0.000 1.016 219 I CA -1.264 60.150 61.300 0.190 0.000 1.098 219 I CB 1.963 40.077 38.000 0.190 0.000 1.279 219 I HN 0.294 nan 8.210 nan 0.000 0.454 220 R N 4.681 125.201 120.500 0.032 0.000 2.473 220 R HA 0.577 4.917 4.340 0.000 0.000 0.303 220 R C -1.671 174.592 176.300 -0.061 0.000 1.002 220 R CA -0.405 55.632 56.100 -0.104 0.000 0.884 220 R CB 1.054 31.137 30.300 -0.361 0.000 1.173 220 R HN 0.634 nan 8.270 nan 0.000 0.464 221 I N 3.159 123.729 120.570 0.000 0.000 2.355 221 I HA 0.274 4.444 4.170 0.000 0.000 0.288 221 I C -0.449 175.685 176.117 0.030 0.000 0.999 221 I CA -0.736 60.587 61.300 0.038 0.000 1.163 221 I CB 1.470 39.576 38.000 0.178 0.000 1.316 221 I HN 0.572 nan 8.210 nan 0.000 0.454 222 D N 5.413 125.792 120.400 -0.036 0.000 2.329 222 D HA 0.468 5.109 4.640 0.000 0.000 0.232 222 D C 0.487 176.836 176.300 0.082 0.000 1.088 222 D CA -0.292 53.693 54.000 -0.025 0.000 0.835 222 D CB 2.003 42.746 40.800 -0.095 0.000 1.078 222 D HN 0.626 nan 8.370 nan 0.000 0.495 223 A N 4.162 127.060 122.820 0.130 0.000 2.307 223 A HA 0.135 4.455 4.320 0.000 0.000 0.218 223 A C 1.303 178.955 177.584 0.114 0.000 1.228 223 A CA -0.121 52.057 52.037 0.235 0.000 0.857 223 A CB -0.624 18.486 19.000 0.182 0.000 0.897 223 A HN 0.806 nan 8.150 nan 0.000 0.495 224 M N -0.884 118.691 119.600 -0.042 0.000 2.237 224 M HA -0.325 4.155 4.480 0.000 0.000 0.198 224 M C 0.273 176.545 176.300 -0.048 0.000 0.321 224 M CA 1.311 56.531 55.300 -0.133 0.000 0.398 224 M CB -2.260 30.364 32.600 0.039 0.000 1.251 224 M HN 0.793 nan 8.290 nan 0.000 0.921 225 H N -4.114 115.071 119.070 0.193 0.000 2.958 225 H HA -0.094 4.462 4.556 0.000 0.000 0.274 225 H C 1.049 176.534 175.328 0.262 0.000 1.184 225 H CA 0.683 56.843 56.048 0.186 0.000 1.143 225 H CB -1.823 28.034 29.762 0.157 0.000 1.297 225 H HN 0.806 nan 8.280 nan 0.000 0.356 226 G N -0.641 108.395 108.800 0.392 0.000 2.583 226 G HA2 0.350 4.310 3.960 0.000 0.000 0.280 226 G HA3 0.350 4.310 3.960 0.000 0.000 0.280 226 G C 0.952 175.994 174.900 0.237 0.000 1.376 226 G CA -0.103 45.274 45.100 0.463 0.000 1.043 226 G HN 0.152 nan 8.290 nan 0.000 0.538 227 V N -0.553 119.481 119.914 0.200 0.000 2.594 227 V HA -0.106 4.014 4.120 0.000 0.000 0.253 227 V C 2.691 178.856 176.094 0.119 0.000 1.069 227 V CA 1.803 64.179 62.300 0.126 0.000 1.082 227 V CB 0.090 31.957 31.823 0.073 0.000 0.680 227 V HN 0.376 nan 8.190 nan 0.000 0.469 228 V N 0.463 120.382 119.914 0.008 0.000 3.510 228 V HA 0.067 4.187 4.120 0.000 0.000 0.270 228 V C 2.217 178.376 176.094 0.108 0.000 1.201 228 V CA 1.428 63.687 62.300 -0.070 0.000 1.166 228 V CB -0.428 31.120 31.823 -0.457 0.000 0.825 228 V HN 0.585 nan 8.190 nan 0.000 0.484 229 G N 0.792 109.671 108.800 0.131 0.000 2.446 229 G HA2 -0.175 3.786 3.960 0.000 0.000 0.217 229 G HA3 -0.175 3.786 3.960 0.000 0.000 0.217 229 G C -0.240 174.718 174.900 0.096 0.000 1.168 229 G CA 1.083 46.252 45.100 0.115 0.000 0.771 229 G HN 0.545 nan 8.290 nan 0.000 0.551 230 P HA -0.084 nan 4.420 nan 0.000 0.217 230 P C 1.098 178.333 177.300 -0.108 0.000 1.150 230 P CA 0.871 63.932 63.100 -0.065 0.000 0.832 230 P CB -0.105 31.487 31.700 -0.180 0.000 0.787 231 Y N -1.146 119.142 120.300 -0.021 0.000 2.200 231 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 231 Y C 2.405 178.317 175.900 0.020 0.000 1.137 231 Y CA 0.855 58.955 58.100 0.001 0.000 1.163 231 Y CB -1.553 36.863 38.460 -0.072 0.000 0.988 231 Y HN -0.256 nan 8.280 nan 0.000 0.518 232 V N 0.268 120.275 119.914 0.155 0.000 2.295 232 V HA -0.319 3.801 4.120 0.000 0.000 0.246 232 V C 2.221 178.362 176.094 0.078 0.000 1.049 232 V CA 1.951 64.320 62.300 0.114 0.000 1.024 232 V CB -0.541 31.358 31.823 0.127 0.000 0.648 232 V HN 0.357 nan 8.190 nan 0.000 0.447 233 K N -0.108 120.327 120.400 0.058 0.000 1.991 233 K HA -0.179 4.141 4.320 0.000 0.000 0.212 233 K C 2.306 178.919 176.600 0.021 0.000 1.049 233 K CA 1.589 57.895 56.287 0.032 0.000 0.932 233 K CB -0.245 32.267 32.500 0.020 0.000 0.717 233 K HN 0.388 nan 8.250 nan 0.000 0.441 234 K N 0.527 120.933 120.400 0.011 0.000 2.001 234 K HA -0.101 4.219 4.320 0.000 0.000 0.208 234 K C 2.265 178.890 176.600 0.042 0.000 1.048 234 K CA 1.350 57.645 56.287 0.014 0.000 0.932 234 K CB -0.225 32.268 32.500 -0.011 0.000 0.715 234 K HN 0.151 nan 8.250 nan 0.000 0.437 235 I N 1.061 121.676 120.570 0.074 0.000 2.162 235 I HA -0.235 3.935 4.170 0.000 0.000 0.238 235 I C 2.410 178.505 176.117 -0.037 0.000 1.076 235 I CA 1.086 62.428 61.300 0.069 0.000 1.353 235 I CB -0.243 37.849 38.000 0.155 0.000 1.063 235 I HN 0.038 nan 8.210 nan 0.000 0.408 236 L N -0.248 120.963 121.223 -0.020 0.000 2.095 236 L HA -0.146 4.195 4.340 0.000 0.000 0.204 236 L C 2.536 179.380 176.870 -0.043 0.000 1.080 236 L CA 1.002 55.806 54.840 -0.059 0.000 0.759 236 L CB -0.417 41.637 42.059 -0.007 0.000 0.914 236 L HN 0.421 nan 8.230 nan 0.000 0.439 237 C N -0.405 118.890 119.300 -0.008 0.000 2.739 237 C HA -0.040 4.420 4.460 0.000 0.000 0.285 237 C C 2.610 177.596 174.990 -0.006 0.000 1.301 237 C CA 0.001 59.017 59.018 -0.004 0.000 1.700 237 C CB -0.601 27.146 27.740 0.011 0.000 2.147 237 C HN 0.447 nan 8.230 nan 0.000 0.510 238 E N 0.875 121.076 120.200 0.003 0.000 2.058 238 E HA -0.267 4.083 4.350 0.000 0.000 0.194 238 E C 2.062 178.667 176.600 0.008 0.000 0.997 238 E CA 1.846 58.251 56.400 0.007 0.000 0.801 238 E CB -0.133 29.574 29.700 0.012 0.000 0.746 238 E HN 0.683 nan 8.360 nan 0.000 0.450 239 E N 0.365 120.571 120.200 0.009 0.000 2.024 239 E HA -0.070 4.280 4.350 0.000 0.000 0.190 239 E C 1.958 178.540 176.600 -0.030 0.000 0.974 239 E CA 0.417 56.828 56.400 0.020 0.000 0.810 239 E CB 0.027 29.770 29.700 0.070 0.000 0.775 239 E HN 0.129 nan 8.360 nan 0.000 0.453 240 L N -0.282 120.873 121.223 -0.112 0.000 2.465 240 L HA 0.123 4.463 4.340 0.000 0.000 0.224 240 L C 1.468 178.287 176.870 -0.085 0.000 1.145 240 L CA 0.645 55.394 54.840 -0.152 0.000 0.834 240 L CB -0.168 41.727 42.059 -0.274 0.000 0.944 240 L HN 0.601 nan 8.230 nan 0.000 0.451 241 G N -0.134 108.635 108.800 -0.051 0.000 2.141 241 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 241 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 241 G C 0.369 175.252 174.900 -0.027 0.000 0.982 241 G CA -0.051 45.031 45.100 -0.031 0.000 0.662 241 G HN 0.511 nan 8.290 nan 0.000 0.527 242 A N 1.241 124.042 122.820 -0.032 0.000 2.477 242 A HA 0.623 4.943 4.320 0.000 0.000 0.246 242 A C -0.908 176.676 177.584 0.001 0.000 1.078 242 A CA -0.485 51.542 52.037 -0.016 0.000 0.770 242 A CB 0.176 19.168 19.000 -0.014 0.000 1.011 242 A HN 0.279 nan 8.150 nan 0.000 0.494 243 P HA 0.015 nan 4.420 nan 0.000 0.266 243 P C 0.941 178.254 177.300 0.020 0.000 1.193 243 P CA 0.770 63.879 63.100 0.015 0.000 0.770 243 P CB 0.586 32.298 31.700 0.019 0.000 0.836 244 A N 3.566 126.398 122.820 0.019 0.000 1.997 244 A HA -0.262 4.058 4.320 0.000 0.000 0.221 244 A C 1.782 179.383 177.584 0.028 0.000 1.172 244 A CA 1.882 53.932 52.037 0.022 0.000 0.645 244 A CB -1.089 17.922 19.000 0.019 0.000 0.813 244 A HN 0.519 nan 8.150 nan 0.000 0.454 245 N N -0.164 118.554 118.700 0.031 0.000 2.515 245 N HA 0.006 4.747 4.740 0.000 0.000 0.185 245 N C 1.476 177.009 175.510 0.038 0.000 1.109 245 N CA 0.960 54.031 53.050 0.036 0.000 0.903 245 N CB -0.184 38.328 38.487 0.042 0.000 0.969 245 N HN 0.433 nan 8.380 nan 0.000 0.450 246 S N -0.025 115.699 115.700 0.040 0.000 2.428 246 S HA 0.096 4.566 4.470 0.000 0.000 0.230 246 S C 0.922 175.544 174.600 0.036 0.000 1.014 246 S CA 0.197 58.422 58.200 0.042 0.000 0.957 246 S CB 0.093 63.322 63.200 0.048 0.000 0.784 246 S HN 0.398 nan 8.310 nan 0.000 0.499 247 A N 2.001 124.845 122.820 0.039 0.000 2.478 247 A HA 0.585 4.905 4.320 0.000 0.000 0.327 247 A C -0.235 177.369 177.584 0.034 0.000 1.431 247 A CA -0.332 51.734 52.037 0.048 0.000 1.014 247 A CB 0.200 19.233 19.000 0.055 0.000 1.143 247 A HN 0.203 nan 8.150 nan 0.000 0.532 248 V N 3.736 123.660 119.914 0.016 0.000 2.617 248 V HA 0.327 4.447 4.120 0.000 0.000 0.298 248 V C 0.365 176.450 176.094 -0.014 0.000 1.048 248 V CA -0.406 61.892 62.300 -0.003 0.000 0.964 248 V CB 0.755 32.557 31.823 -0.036 0.000 1.004 248 V HN 0.982 nan 8.190 nan 0.000 0.466 249 N N 3.144 121.832 118.700 -0.019 0.000 2.721 249 N HA -0.190 4.551 4.740 0.000 0.000 0.249 249 N C 0.357 175.863 175.510 -0.008 0.000 1.072 249 N CA 1.205 54.198 53.050 -0.094 0.000 0.710 249 N CB -1.626 36.607 38.487 -0.423 0.000 0.993 249 N HN 0.753 nan 8.380 nan 0.000 0.547 250 C N 0.624 119.961 119.300 0.062 0.000 2.353 250 C HA 0.301 4.761 4.460 0.000 0.000 0.338 250 C C 0.950 175.993 174.990 0.088 0.000 1.343 250 C CA -0.322 58.745 59.018 0.082 0.000 1.760 250 C CB -0.820 26.964 27.740 0.074 0.000 2.111 250 C HN 0.158 nan 8.230 nan 0.000 0.576 251 V N 2.120 122.104 119.914 0.117 0.000 2.357 251 V HA 0.260 4.380 4.120 0.000 0.000 0.281 251 V C -2.442 173.714 176.094 0.104 0.000 1.015 251 V CA -1.445 60.910 62.300 0.093 0.000 0.827 251 V CB 1.382 33.253 31.823 0.081 0.000 1.018 251 V HN 0.166 nan 8.190 nan 0.000 0.432 252 P HA 0.066 nan 4.420 nan 0.000 0.255 252 P C -0.579 176.704 177.300 -0.028 0.000 1.173 252 P CA 0.648 63.769 63.100 0.035 0.000 0.780 252 P CB 0.191 31.902 31.700 0.019 0.000 0.758 253 L N 3.211 124.391 121.223 -0.071 0.000 2.322 253 L HA 0.275 4.616 4.340 0.000 0.000 0.279 253 L C 1.648 178.361 176.870 -0.263 0.000 1.036 253 L CA -0.547 54.215 54.840 -0.130 0.000 0.807 253 L CB 1.312 43.292 42.059 -0.133 0.000 1.226 253 L HN 0.351 nan 8.230 nan 0.000 0.433 254 E N 1.025 121.132 120.200 -0.156 0.000 2.209 254 E HA -0.216 4.134 4.350 0.000 0.000 0.196 254 E C 0.391 176.916 176.600 -0.124 0.000 0.993 254 E CA 1.455 57.784 56.400 -0.118 0.000 0.819 254 E CB 0.177 29.922 29.700 0.074 0.000 0.745 254 E HN 0.691 nan 8.360 nan 0.000 0.477 255 D N -1.323 119.019 120.400 -0.097 0.000 2.431 255 D HA -0.046 4.594 4.640 0.000 0.000 0.213 255 D C -0.042 176.379 176.300 0.202 0.000 1.130 255 D CA -0.462 53.569 54.000 0.051 0.000 0.834 255 D CB -0.454 40.371 40.800 0.042 0.000 0.985 255 D HN 0.100 nan 8.370 nan 0.000 0.504 256 F N 0.965 120.980 119.950 0.107 0.000 3.084 256 F HA -0.152 4.375 4.527 0.000 0.000 0.286 256 F C 1.473 177.374 175.800 0.169 0.000 0.855 256 F CA 0.740 58.847 58.000 0.177 0.000 1.091 256 F CB -1.744 37.368 39.000 0.188 0.000 1.177 256 F HN 0.345 nan 8.300 nan 0.000 0.542 257 G N -1.196 107.635 108.800 0.051 0.000 2.198 257 G HA2 0.168 4.128 3.960 0.000 0.000 0.257 257 G HA3 0.168 4.128 3.960 0.000 0.000 0.257 257 G C 1.555 176.518 174.900 0.106 0.000 1.042 257 G CA 0.867 45.916 45.100 -0.085 0.000 0.791 257 G HN 1.982 nan 8.290 nan 0.000 0.502 258 G N -0.467 108.427 108.800 0.157 0.000 3.444 258 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 258 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 258 G C 0.625 175.691 174.900 0.276 0.000 1.358 258 G CA 1.175 46.380 45.100 0.176 0.000 0.880 258 G HN 2.141 nan 8.290 nan 0.000 0.555 259 H N 3.090 122.277 119.070 0.195 0.000 2.871 259 H HA 0.231 4.787 4.556 0.000 0.000 0.355 259 H C 0.553 176.030 175.328 0.249 0.000 1.092 259 H CA 0.636 56.820 56.048 0.227 0.000 1.420 259 H CB -0.233 29.657 29.762 0.214 0.000 1.400 259 H HN 0.637 nan 8.280 nan 0.000 0.604 260 H N 4.967 123.951 119.070 -0.143 0.000 2.848 260 H HA 0.068 4.624 4.556 0.000 0.000 0.341 260 H C -1.756 173.425 175.328 -0.245 0.000 1.060 260 H CA -1.709 54.136 56.048 -0.338 0.000 1.444 260 H CB 0.691 29.950 29.762 -0.839 0.000 1.446 260 H HN 0.493 nan 8.280 nan 0.000 0.583 261 P HA 0.033 nan 4.420 nan 0.000 0.219 261 P C -0.817 176.406 177.300 -0.127 0.000 1.832 261 P CA -0.074 62.960 63.100 -0.110 0.000 1.014 261 P CB -0.042 31.468 31.700 -0.316 0.000 1.939 262 D N 3.048 123.347 120.400 -0.169 0.000 2.414 262 D HA 0.192 4.832 4.640 0.000 0.000 0.232 262 D C -2.129 174.092 176.300 -0.131 0.000 1.070 262 D CA -2.652 51.239 54.000 -0.182 0.000 0.839 262 D CB 1.711 42.306 40.800 -0.342 0.000 1.079 262 D HN 0.135 nan 8.370 nan 0.000 0.521 263 P HA 0.037 nan 4.420 nan 0.000 0.252 263 P C -0.991 175.893 177.300 -0.693 0.000 1.635 263 P CA -0.067 62.850 63.100 -0.305 0.000 1.206 263 P CB -0.390 31.183 31.700 -0.212 0.000 1.911 264 N N 0.605 119.040 118.700 -0.442 0.000 2.934 264 N HA 0.184 4.924 4.740 0.000 0.000 0.253 264 N C 0.744 176.149 175.510 -0.175 0.000 1.466 264 N CA -1.034 51.714 53.050 -0.503 0.000 0.858 264 N CB 0.169 38.406 38.487 -0.416 0.000 1.459 264 N HN -0.160 nan 8.380 nan 0.000 0.532 265 L N -0.792 120.340 121.223 -0.152 0.000 2.129 265 L HA -0.148 4.192 4.340 0.000 0.000 0.212 265 L C 1.577 178.360 176.870 -0.145 0.000 1.087 265 L CA 1.693 56.431 54.840 -0.172 0.000 0.757 265 L CB -0.745 41.135 42.059 -0.300 0.000 0.896 265 L HN 0.720 nan 8.230 nan 0.000 0.434 266 T N -1.792 112.665 114.554 -0.162 0.000 2.706 266 T HA -0.126 4.224 4.350 0.000 0.000 0.255 266 T C 1.704 176.243 174.700 -0.268 0.000 1.048 266 T CA 1.144 63.094 62.100 -0.249 0.000 1.153 266 T CB -0.327 68.331 68.868 -0.350 0.000 0.865 266 T HN 0.148 nan 8.240 nan 0.000 0.414 267 Y N 1.350 121.585 120.300 -0.109 0.000 2.293 267 Y HA 0.245 4.795 4.550 0.000 0.000 0.291 267 Y C 2.279 178.244 175.900 0.108 0.000 1.137 267 Y CA 0.449 58.514 58.100 -0.059 0.000 1.202 267 Y CB -0.208 38.179 38.460 -0.122 0.000 0.990 267 Y HN 0.184 nan 8.280 nan 0.000 0.537 268 A N -0.373 122.530 122.820 0.137 0.000 2.640 268 A HA 0.522 4.842 4.320 0.000 0.000 0.282 268 A C 1.998 179.587 177.584 0.007 0.000 1.357 268 A CA 0.534 52.607 52.037 0.059 0.000 0.946 268 A CB -0.998 17.986 19.000 -0.027 0.000 1.065 268 A HN 0.321 nan 8.150 nan 0.000 0.541 269 A N 0.776 123.606 122.820 0.016 0.000 1.892 269 A HA -0.246 4.074 4.320 0.000 0.000 0.218 269 A C 1.618 179.191 177.584 -0.018 0.000 1.188 269 A CA 2.184 54.209 52.037 -0.020 0.000 0.631 269 A CB -0.641 18.342 19.000 -0.029 0.000 0.822 269 A HN 0.557 nan 8.150 nan 0.000 0.447 270 D N -0.571 119.823 120.400 -0.011 0.000 2.116 270 D HA -0.187 4.453 4.640 0.000 0.000 0.193 270 D C 1.777 178.052 176.300 -0.041 0.000 0.998 270 D CA 1.548 55.533 54.000 -0.025 0.000 0.836 270 D CB -0.237 40.540 40.800 -0.038 0.000 0.951 270 D HN 0.398 nan 8.370 nan 0.000 0.449 271 L N 0.398 121.587 121.223 -0.057 0.000 2.056 271 L HA -0.091 4.249 4.340 0.000 0.000 0.207 271 L C 1.969 178.798 176.870 -0.069 0.000 1.078 271 L CA 1.230 56.020 54.840 -0.084 0.000 0.749 271 L CB -0.280 41.716 42.059 -0.106 0.000 0.901 271 L HN -0.035 nan 8.230 nan 0.000 0.433 272 V N 0.035 119.920 119.914 -0.048 0.000 2.392 272 V HA -0.226 3.894 4.120 0.000 0.000 0.249 272 V C 2.661 178.749 176.094 -0.009 0.000 1.059 272 V CA 1.816 64.099 62.300 -0.029 0.000 1.051 272 V CB -0.783 31.020 31.823 -0.032 0.000 0.658 272 V HN 0.467 nan 8.190 nan 0.000 0.455 273 E N 0.151 120.345 120.200 -0.010 0.000 2.072 273 E HA -0.133 4.218 4.350 0.000 0.000 0.190 273 E C 2.354 178.966 176.600 0.019 0.000 0.982 273 E CA 1.683 58.087 56.400 0.007 0.000 0.803 273 E CB -0.779 28.922 29.700 0.002 0.000 0.755 273 E HN 0.595 nan 8.360 nan 0.000 0.453 274 T N 1.588 116.142 114.554 -0.000 0.000 2.803 274 T HA -0.116 4.234 4.350 0.000 0.000 0.269 274 T C 1.762 176.500 174.700 0.062 0.000 1.052 274 T CA 1.041 63.148 62.100 0.012 0.000 1.136 274 T CB -0.029 68.797 68.868 -0.071 0.000 0.864 274 T HN 0.045 nan 8.240 nan 0.000 0.467 275 M N 0.781 120.393 119.600 0.020 0.000 2.288 275 M HA 0.111 4.591 4.480 0.000 0.000 0.266 275 M C 2.072 178.420 176.300 0.081 0.000 1.072 275 M CA 1.153 56.484 55.300 0.052 0.000 1.132 275 M CB -0.796 31.799 32.600 -0.009 0.000 1.386 275 M HN 0.194 nan 8.290 nan 0.000 0.432 276 K N 0.545 120.995 120.400 0.084 0.000 2.152 276 K HA -0.136 4.184 4.320 0.000 0.000 0.206 276 K C 2.086 178.784 176.600 0.162 0.000 1.048 276 K CA 1.750 58.111 56.287 0.123 0.000 0.933 276 K CB -0.223 32.329 32.500 0.087 0.000 0.721 276 K HN 0.416 nan 8.250 nan 0.000 0.447 277 S N -0.538 115.233 115.700 0.118 0.000 2.387 277 S HA -0.167 4.303 4.470 0.000 0.000 0.230 277 S C 1.762 176.420 174.600 0.097 0.000 1.035 277 S CA 1.499 59.762 58.200 0.105 0.000 1.014 277 S CB -0.521 62.725 63.200 0.077 0.000 0.836 277 S HN 0.511 nan 8.310 nan 0.000 0.466 278 G N 0.672 109.442 108.800 -0.050 0.000 2.213 278 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 278 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 278 G C 0.632 175.368 174.900 -0.273 0.000 0.992 278 G CA 0.388 45.262 45.100 -0.377 0.000 0.632 278 G HN 0.569 nan 8.290 nan 0.000 0.511 279 E N 0.207 120.264 120.200 -0.238 0.000 2.110 279 E HA -0.050 4.300 4.350 0.000 0.000 0.193 279 E C 0.763 177.054 176.600 -0.514 0.000 0.988 279 E CA 0.972 57.137 56.400 -0.391 0.000 0.804 279 E CB -0.089 29.282 29.700 -0.549 0.000 0.745 279 E HN 0.713 nan 8.360 nan 0.000 0.458 280 H N 0.508 119.536 119.070 -0.069 0.000 2.481 280 H HA 0.108 4.664 4.556 0.000 0.000 0.339 280 H C 0.289 175.586 175.328 -0.051 0.000 1.131 280 H CA -0.237 55.786 56.048 -0.042 0.000 1.301 280 H CB 1.256 31.001 29.762 -0.028 0.000 1.476 280 H HN 0.070 nan 8.280 nan 0.000 0.529 281 D N 1.292 121.748 120.400 0.093 0.000 2.271 281 D HA -0.016 4.624 4.640 0.000 0.000 0.206 281 D C 0.044 176.449 176.300 0.175 0.000 0.967 281 D CA 0.977 55.025 54.000 0.080 0.000 0.867 281 D CB 0.762 41.602 40.800 0.067 0.000 0.960 281 D HN 0.293 nan 8.370 nan 0.000 0.509 282 F N 0.027 119.975 119.950 -0.003 0.000 2.615 282 F HA 0.488 5.015 4.527 0.000 0.000 0.312 282 F C -0.838 174.930 175.800 -0.052 0.000 1.119 282 F CA -0.642 57.331 58.000 -0.044 0.000 0.979 282 F CB 2.003 40.972 39.000 -0.051 0.000 1.266 282 F HN -0.164 nan 8.300 nan 0.000 0.444 283 G N 2.600 111.088 108.800 -0.520 0.000 2.563 283 G HA2 0.871 4.831 3.960 0.000 0.000 0.302 283 G HA3 0.871 4.831 3.960 0.000 0.000 0.302 283 G C -2.112 172.376 174.900 -0.688 0.000 1.301 283 G CA -0.574 44.272 45.100 -0.423 0.000 0.965 283 G HN 1.221 nan 8.290 nan 0.000 0.480 284 A N -0.591 121.963 122.820 -0.443 0.000 2.577 284 A HA 0.935 5.256 4.320 0.000 0.000 0.297 284 A C -0.538 176.749 177.584 -0.495 0.000 1.060 284 A CA 0.083 51.823 52.037 -0.494 0.000 0.697 284 A CB 1.322 20.047 19.000 -0.458 0.000 1.281 284 A HN 2.235 nan 8.150 nan 0.000 0.402 285 A N 0.838 123.337 122.820 -0.535 0.000 2.384 285 A HA 0.997 5.317 4.320 0.000 0.000 0.312 285 A C -1.074 176.136 177.584 -0.623 0.000 1.113 285 A CA -0.486 51.267 52.037 -0.474 0.000 0.779 285 A CB 0.771 19.635 19.000 -0.227 0.000 1.307 285 A HN 1.046 nan 8.150 nan 0.000 0.436 286 F N 0.173 120.122 119.950 -0.001 0.000 2.640 286 F HA 0.462 4.989 4.527 0.000 0.000 0.324 286 F C 0.419 176.214 175.800 -0.009 0.000 1.077 286 F CA -0.670 57.338 58.000 0.013 0.000 0.965 286 F CB 1.483 40.500 39.000 0.027 0.000 1.351 286 F HN 0.722 nan 8.300 nan 0.000 0.487 287 D N 0.074 120.593 120.400 0.198 0.000 2.511 287 D HA 0.223 4.863 4.640 0.000 0.000 0.276 287 D C 1.290 177.617 176.300 0.045 0.000 1.220 287 D CA -0.148 53.894 54.000 0.069 0.000 1.077 287 D CB 0.434 41.263 40.800 0.049 0.000 1.126 287 D HN 0.605 nan 8.370 nan 0.000 0.583 288 G N 0.024 108.779 108.800 -0.076 0.000 2.513 288 G HA2 -0.301 3.660 3.960 0.000 0.000 0.219 288 G HA3 -0.301 3.660 3.960 0.000 0.000 0.219 288 G C 0.923 175.860 174.900 0.061 0.000 1.160 288 G CA 1.609 46.653 45.100 -0.092 0.000 0.767 288 G HN 0.746 nan 8.290 nan 0.000 0.571 289 D N -1.089 119.314 120.400 0.005 0.000 2.395 289 D HA 0.255 4.895 4.640 0.000 0.000 0.213 289 D C 1.543 177.789 176.300 -0.090 0.000 1.110 289 D CA 0.551 54.535 54.000 -0.027 0.000 0.835 289 D CB -0.367 40.408 40.800 -0.042 0.000 0.965 289 D HN 0.636 nan 8.370 nan 0.000 0.505 290 G N 2.000 110.767 108.800 -0.055 0.000 2.143 290 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 290 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 290 G C 0.514 175.392 174.900 -0.037 0.000 0.981 290 G CA 0.464 45.496 45.100 -0.113 0.000 0.665 290 G HN 0.553 nan 8.290 nan 0.000 0.528 291 D N -0.549 119.857 120.400 0.010 0.000 2.369 291 D HA 0.123 4.763 4.640 0.000 0.000 0.211 291 D C 0.860 177.239 176.300 0.132 0.000 1.077 291 D CA 0.014 54.036 54.000 0.037 0.000 0.842 291 D CB 0.271 41.041 40.800 -0.050 0.000 0.947 291 D HN 0.509 nan 8.370 nan 0.000 0.509 292 R N 0.367 120.975 120.500 0.181 0.000 2.807 292 R HA 0.434 4.774 4.340 0.000 0.000 0.276 292 R C -0.505 175.965 176.300 0.284 0.000 0.979 292 R CA -0.796 55.440 56.100 0.227 0.000 0.928 292 R CB 1.767 32.177 30.300 0.184 0.000 1.191 292 R HN 0.147 nan 8.270 nan 0.000 0.471 293 N N 2.109 120.976 118.700 0.279 0.000 2.494 293 N HA 0.314 5.054 4.740 0.000 0.000 0.270 293 N C -1.430 174.223 175.510 0.239 0.000 1.285 293 N CA -0.843 52.313 53.050 0.177 0.000 0.812 293 N CB 2.425 41.023 38.487 0.185 0.000 1.557 293 N HN 0.485 nan 8.380 nan 0.000 0.487 294 M N 1.703 121.331 119.600 0.048 0.000 2.197 294 M HA 0.475 4.956 4.480 0.000 0.000 0.301 294 M C -1.781 174.426 176.300 -0.155 0.000 0.987 294 M CA -0.731 54.650 55.300 0.135 0.000 0.921 294 M CB 1.021 33.654 32.600 0.054 0.000 1.569 294 M HN 0.451 nan 8.290 nan 0.000 0.431 295 I N 6.273 126.689 120.570 -0.258 0.000 2.377 295 I HA 0.481 4.651 4.170 0.000 0.000 0.293 295 I C -0.860 174.933 176.117 -0.539 0.000 0.987 295 I CA -0.603 60.368 61.300 -0.549 0.000 1.185 295 I CB 1.460 39.035 38.000 -0.708 0.000 1.341 295 I HN 0.787 nan 8.210 nan 0.000 0.455 296 L N 4.861 125.703 121.223 -0.634 0.000 2.386 296 L HA 0.675 5.015 4.340 0.000 0.000 0.271 296 L C 0.577 177.218 176.870 -0.382 0.000 0.993 296 L CA -0.465 54.136 54.840 -0.399 0.000 0.819 296 L CB 2.235 44.142 42.059 -0.253 0.000 1.294 296 L HN 0.691 nan 8.230 nan 0.000 0.414 297 G N 1.212 109.970 108.800 -0.070 0.000 2.568 297 G HA2 0.301 4.261 3.960 0.000 0.000 0.293 297 G HA3 0.301 4.261 3.960 0.000 0.000 0.293 297 G C -0.783 174.159 174.900 0.070 0.000 1.347 297 G CA -0.590 44.557 45.100 0.077 0.000 1.039 297 G HN 0.522 nan 8.290 nan 0.000 0.523 298 K N -0.472 119.948 120.400 0.033 0.000 2.414 298 K HA 0.055 4.375 4.320 0.000 0.000 0.272 298 K C 0.073 176.664 176.600 -0.014 0.000 0.993 298 K CA -0.104 56.141 56.287 -0.071 0.000 0.964 298 K CB 0.033 32.444 32.500 -0.148 0.000 0.925 298 K HN 0.686 nan 8.250 nan 0.000 0.487 299 H N 0.982 120.097 119.070 0.075 0.000 2.899 299 H HA -0.182 4.374 4.556 0.000 0.000 0.282 299 H C 0.807 176.196 175.328 0.101 0.000 1.198 299 H CA 1.113 57.208 56.048 0.078 0.000 1.140 299 H CB -1.700 28.102 29.762 0.066 0.000 1.317 299 H HN 1.067 nan 8.280 nan 0.000 0.375 300 G N -0.098 108.796 108.800 0.157 0.000 2.159 300 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 300 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 300 G C 0.192 175.201 174.900 0.183 0.000 0.977 300 G CA 0.139 45.317 45.100 0.131 0.000 0.652 300 G HN 0.528 nan 8.290 nan 0.000 0.531 301 F N 2.111 122.103 119.950 0.070 0.000 2.474 301 F HA 0.438 4.965 4.527 0.000 0.000 0.375 301 F C 0.641 176.484 175.800 0.072 0.000 1.090 301 F CA -1.242 56.806 58.000 0.080 0.000 1.044 301 F CB -0.367 38.658 39.000 0.043 0.000 1.018 301 F HN 0.175 nan 8.300 nan 0.000 0.560 302 F N 7.155 126.868 119.950 -0.395 0.000 2.533 302 F HA 0.301 4.828 4.527 0.000 0.000 0.378 302 F C -0.561 174.881 175.800 -0.597 0.000 1.070 302 F CA -0.499 57.271 58.000 -0.384 0.000 1.172 302 F CB 0.240 39.127 39.000 -0.187 0.000 1.085 302 F HN 0.103 nan 8.300 nan 0.000 0.552 303 V N 7.719 127.067 119.914 -0.945 0.000 2.322 303 V HA 0.037 4.157 4.120 0.000 0.000 0.258 303 V C 0.556 176.020 176.094 -1.051 0.000 1.074 303 V CA -0.887 60.905 62.300 -0.846 0.000 0.909 303 V CB 0.105 31.552 31.823 -0.628 0.000 1.090 303 V HN 0.767 nan 8.190 nan 0.000 0.486 304 N N 6.836 124.965 118.700 -0.951 0.000 2.292 304 N HA -0.036 4.705 4.740 0.000 0.000 0.258 304 N C -1.532 173.665 175.510 -0.521 0.000 1.261 304 N CA -0.709 51.895 53.050 -0.743 0.000 0.845 304 N CB 1.583 39.954 38.487 -0.193 0.000 1.064 304 N HN 0.243 nan 8.380 nan 0.000 0.471 305 P HA -0.123 nan 4.420 nan 0.000 0.217 305 P C 1.033 178.147 177.300 -0.310 0.000 1.151 305 P CA 1.370 64.201 63.100 -0.447 0.000 0.849 305 P CB 0.211 31.528 31.700 -0.639 0.000 0.787 306 S N -1.035 114.448 115.700 -0.362 0.000 2.387 306 S HA -0.128 4.343 4.470 0.000 0.000 0.226 306 S C 1.529 176.004 174.600 -0.208 0.000 1.026 306 S CA 1.359 59.355 58.200 -0.341 0.000 0.972 306 S CB -0.899 61.969 63.200 -0.553 0.000 0.814 306 S HN 0.208 nan 8.310 nan 0.000 0.477 307 D N 0.856 121.161 120.400 -0.157 0.000 2.149 307 D HA 0.017 4.657 4.640 0.000 0.000 0.201 307 D C 2.109 178.343 176.300 -0.110 0.000 0.972 307 D CA 0.633 54.583 54.000 -0.084 0.000 0.835 307 D CB -0.390 40.424 40.800 0.022 0.000 0.966 307 D HN 0.248 nan 8.370 nan 0.000 0.476 308 S N -0.278 115.387 115.700 -0.058 0.000 2.359 308 S HA -0.140 4.330 4.470 0.000 0.000 0.224 308 S C 2.106 176.731 174.600 0.041 0.000 1.035 308 S CA 1.481 59.755 58.200 0.124 0.000 1.018 308 S CB -0.228 63.040 63.200 0.114 0.000 0.876 308 S HN 0.090 nan 8.310 nan 0.000 0.448 309 V N 2.211 122.099 119.914 -0.043 0.000 2.343 309 V HA -0.102 4.018 4.120 0.000 0.000 0.247 309 V C 2.834 178.812 176.094 -0.193 0.000 1.051 309 V CA 1.664 63.917 62.300 -0.078 0.000 1.036 309 V CB -1.705 30.053 31.823 -0.107 0.000 0.654 309 V HN 0.577 nan 8.190 nan 0.000 0.451 310 A N 0.163 122.844 122.820 -0.233 0.000 1.908 310 A HA -0.151 4.169 4.320 0.000 0.000 0.218 310 A C 2.440 179.805 177.584 -0.365 0.000 1.181 310 A CA 2.221 54.072 52.037 -0.310 0.000 0.627 310 A CB -0.799 18.062 19.000 -0.231 0.000 0.818 310 A HN 0.338 nan 8.150 nan 0.000 0.445 311 V N 0.263 119.915 119.914 -0.437 0.000 2.295 311 V HA -0.270 3.851 4.120 0.000 0.000 0.246 311 V C 2.436 178.288 176.094 -0.403 0.000 1.049 311 V CA 2.088 64.112 62.300 -0.460 0.000 1.024 311 V CB -0.648 30.912 31.823 -0.439 0.000 0.648 311 V HN 0.590 nan 8.190 nan 0.000 0.447 312 I N 0.419 120.744 120.570 -0.409 0.000 2.264 312 I HA -0.261 3.909 4.170 0.000 0.000 0.248 312 I C 2.622 178.575 176.117 -0.273 0.000 1.111 312 I CA 1.489 62.578 61.300 -0.351 0.000 1.382 312 I CB -0.609 37.266 38.000 -0.208 0.000 1.060 312 I HN 0.304 nan 8.210 nan 0.000 0.418 313 A N 0.792 123.429 122.820 -0.304 0.000 1.898 313 A HA -0.065 4.255 4.320 0.000 0.000 0.216 313 A C 2.393 179.804 177.584 -0.289 0.000 1.181 313 A CA 1.604 53.405 52.037 -0.393 0.000 0.620 313 A CB -0.709 17.824 19.000 -0.778 0.000 0.819 313 A HN 0.417 nan 8.150 nan 0.000 0.442 314 A N -0.824 121.852 122.820 -0.239 0.000 2.239 314 A HA 0.069 4.389 4.320 0.000 0.000 0.209 314 A C 0.953 178.548 177.584 0.018 0.000 1.171 314 A CA 0.850 52.848 52.037 -0.065 0.000 0.768 314 A CB -0.350 18.678 19.000 0.048 0.000 0.790 314 A HN 0.602 nan 8.150 nan 0.000 0.478 315 N N -1.355 117.300 118.700 -0.075 0.000 2.193 315 N HA 0.088 4.828 4.740 0.000 0.000 0.236 315 N C 0.745 176.199 175.510 -0.094 0.000 1.347 315 N CA -0.068 52.954 53.050 -0.046 0.000 0.812 315 N CB 0.282 38.709 38.487 -0.100 0.000 1.297 315 N HN 0.405 nan 8.380 nan 0.000 0.499 316 I N 0.282 120.720 120.570 -0.220 0.000 2.399 316 I HA -0.196 3.974 4.170 0.000 0.000 0.254 316 I C 0.923 176.866 176.117 -0.290 0.000 1.146 316 I CA 1.566 62.638 61.300 -0.380 0.000 1.412 316 I CB -0.012 37.600 38.000 -0.647 0.000 1.076 316 I HN 0.039 nan 8.210 nan 0.000 0.432 317 F N -0.431 119.579 119.950 0.101 0.000 2.802 317 F HA -0.016 4.511 4.527 0.000 0.000 0.300 317 F C 2.277 178.148 175.800 0.119 0.000 1.168 317 F CA 0.092 58.173 58.000 0.135 0.000 1.433 317 F CB -0.112 38.943 39.000 0.091 0.000 1.115 317 F HN -0.031 nan 8.300 nan 0.000 0.582 318 S N 0.017 115.839 115.700 0.203 0.000 2.496 318 S HA 0.125 4.595 4.470 0.000 0.000 0.224 318 S C 0.807 175.510 174.600 0.172 0.000 0.996 318 S CA 0.303 58.591 58.200 0.146 0.000 0.927 318 S CB -0.125 63.114 63.200 0.065 0.000 0.774 318 S HN 0.124 nan 8.310 nan 0.000 0.524 319 I N 2.407 123.121 120.570 0.239 0.000 2.312 319 I HA 0.195 4.365 4.170 0.000 0.000 0.291 319 I C -1.777 174.462 176.117 0.202 0.000 1.031 319 I CA -2.294 59.165 61.300 0.265 0.000 1.293 319 I CB 1.584 39.821 38.000 0.394 0.000 1.403 319 I HN -0.077 nan 8.210 nan 0.000 0.484 320 P HA -0.283 nan 4.420 nan 0.000 0.218 320 P C 1.513 178.823 177.300 0.016 0.000 1.154 320 P CA 1.559 64.699 63.100 0.067 0.000 0.872 320 P CB -0.007 31.715 31.700 0.036 0.000 0.790 321 Y N -0.690 119.457 120.300 -0.255 0.000 2.114 321 Y HA -0.240 4.311 4.550 0.000 0.000 0.282 321 Y C 2.026 177.707 175.900 -0.364 0.000 1.165 321 Y CA 1.672 59.526 58.100 -0.410 0.000 1.148 321 Y CB -1.127 36.905 38.460 -0.713 0.000 0.972 321 Y HN -0.112 nan 8.280 nan 0.000 0.504 322 F N -0.029 119.966 119.950 0.074 0.000 2.325 322 F HA -0.168 4.359 4.527 0.000 0.000 0.299 322 F C 2.389 178.298 175.800 0.183 0.000 1.090 322 F CA 1.084 59.096 58.000 0.021 0.000 1.392 322 F CB -0.288 38.689 39.000 -0.038 0.000 1.053 322 F HN 0.109 nan 8.300 nan 0.000 0.521 323 Q N 0.029 120.034 119.800 0.342 0.000 2.083 323 Q HA -0.203 4.137 4.340 0.000 0.000 0.198 323 Q C 1.924 177.988 176.000 0.107 0.000 0.969 323 Q CA 1.355 57.327 55.803 0.283 0.000 0.838 323 Q CB -0.222 28.624 28.738 0.181 0.000 0.900 323 Q HN 0.521 nan 8.270 nan 0.000 0.436 324 Q N -1.028 118.775 119.800 0.006 0.000 2.398 324 Q HA 0.025 4.365 4.340 0.000 0.000 0.204 324 Q C 1.290 177.229 176.000 -0.103 0.000 0.932 324 Q CA 0.919 56.690 55.803 -0.054 0.000 0.916 324 Q CB 0.584 29.275 28.738 -0.077 0.000 1.024 324 Q HN 0.115 nan 8.270 nan 0.000 0.504 325 T N -0.683 113.768 114.554 -0.172 0.000 2.990 325 T HA 0.285 4.635 4.350 0.000 0.000 0.250 325 T C 0.326 174.993 174.700 -0.055 0.000 1.041 325 T CA 0.610 62.584 62.100 -0.210 0.000 1.010 325 T CB 0.468 68.979 68.868 -0.595 0.000 1.003 325 T HN 0.528 nan 8.240 nan 0.000 0.499 326 G N 0.946 109.798 108.800 0.087 0.000 2.819 326 G HA2 -0.170 3.790 3.960 0.000 0.000 0.682 326 G HA3 -0.170 3.790 3.960 0.000 0.000 0.682 326 G C -0.586 174.422 174.900 0.181 0.000 1.481 326 G CA -0.608 44.606 45.100 0.190 0.000 0.904 326 G HN 0.355 nan 8.290 nan 0.000 0.563 327 V N 3.207 123.203 119.914 0.137 0.000 2.318 327 V HA 0.314 4.434 4.120 0.000 0.000 0.271 327 V C 1.630 177.660 176.094 -0.107 0.000 1.030 327 V CA -0.503 61.762 62.300 -0.057 0.000 0.844 327 V CB 1.267 32.920 31.823 -0.283 0.000 1.015 327 V HN 0.783 nan 8.190 nan 0.000 0.460 328 R N 3.336 123.796 120.500 -0.068 0.000 2.189 328 R HA 0.249 4.589 4.340 0.000 0.000 0.218 328 R C 0.857 177.116 176.300 -0.069 0.000 1.074 328 R CA 0.794 56.871 56.100 -0.039 0.000 0.991 328 R CB 0.181 30.492 30.300 0.018 0.000 0.883 328 R HN 0.806 nan 8.270 nan 0.000 0.457 329 G N 0.203 108.879 108.800 -0.207 0.000 2.358 329 G HA2 0.329 4.289 3.960 0.000 0.000 0.301 329 G HA3 0.329 4.289 3.960 0.000 0.000 0.301 329 G C -1.650 173.073 174.900 -0.295 0.000 1.539 329 G CA -0.958 44.010 45.100 -0.221 0.000 0.893 329 G HN -0.049 nan 8.290 nan 0.000 0.636 330 F N 0.401 120.354 119.950 0.005 0.000 2.470 330 F HA 0.909 5.436 4.527 0.000 0.000 0.329 330 F C 0.742 176.574 175.800 0.054 0.000 1.072 330 F CA -0.146 57.842 58.000 -0.021 0.000 0.989 330 F CB 2.393 41.344 39.000 -0.081 0.000 1.193 330 F HN 0.948 nan 8.300 nan 0.000 0.481 331 A N 2.517 125.484 122.820 0.245 0.000 2.589 331 A HA 0.891 5.211 4.320 0.000 0.000 0.296 331 A C -1.213 176.456 177.584 0.142 0.000 1.062 331 A CA -0.965 51.220 52.037 0.247 0.000 0.686 331 A CB 2.055 21.279 19.000 0.374 0.000 1.282 331 A HN 0.906 nan 8.150 nan 0.000 0.404 332 R N -0.176 120.480 120.500 0.261 0.000 2.739 332 R HA 0.754 5.094 4.340 0.000 0.000 0.271 332 R C -0.381 176.052 176.300 0.223 0.000 1.010 332 R CA -0.052 56.191 56.100 0.238 0.000 0.897 332 R CB 1.336 31.658 30.300 0.036 0.000 1.236 332 R HN 1.093 nan 8.270 nan 0.000 0.466 333 S N 2.117 117.925 115.700 0.180 0.000 2.585 333 S HA 0.044 4.514 4.470 0.000 0.000 0.273 333 S C 1.216 175.693 174.600 -0.205 0.000 1.339 333 S CA -0.823 57.325 58.200 -0.087 0.000 1.028 333 S CB 1.097 64.242 63.200 -0.091 0.000 0.906 333 S HN 0.813 nan 8.310 nan 0.000 0.528 334 M N 1.595 120.968 119.600 -0.379 0.000 2.144 334 M HA -0.024 4.456 4.480 0.000 0.000 0.260 334 M C -1.272 174.785 176.300 -0.407 0.000 1.067 334 M CA 1.603 56.589 55.300 -0.524 0.000 1.095 334 M CB -2.405 29.530 32.600 -1.108 0.000 1.365 334 M HN 0.503 nan 8.290 nan 0.000 0.406 335 P HA -0.024 nan 4.420 nan 0.000 0.221 335 P C 0.026 177.176 177.300 -0.249 0.000 1.150 335 P CA 0.791 63.536 63.100 -0.590 0.000 0.800 335 P CB -0.316 30.663 31.700 -1.201 0.000 0.787 336 T N 0.453 114.864 114.554 -0.239 0.000 2.930 336 T HA 0.162 4.512 4.350 0.000 0.000 0.306 336 T C 0.756 175.290 174.700 -0.276 0.000 1.045 336 T CA -0.157 61.755 62.100 -0.312 0.000 1.134 336 T CB 0.192 68.922 68.868 -0.230 0.000 0.961 336 T HN 0.105 nan 8.240 nan 0.000 0.545 337 S N 1.897 117.294 115.700 -0.506 0.000 2.580 337 S HA 0.174 4.644 4.470 0.000 0.000 0.261 337 S C 1.660 176.218 174.600 -0.069 0.000 1.366 337 S CA -0.226 57.895 58.200 -0.132 0.000 0.996 337 S CB 0.347 63.491 63.200 -0.094 0.000 0.902 337 S HN 0.885 nan 8.310 nan 0.000 0.566 338 G N 0.211 109.026 108.800 0.024 0.000 2.956 338 G HA2 0.324 4.284 3.960 0.000 0.000 0.207 338 G HA3 0.324 4.284 3.960 0.000 0.000 0.207 338 G C 1.290 176.181 174.900 -0.015 0.000 1.162 338 G CA 0.342 45.437 45.100 -0.008 0.000 0.796 338 G HN 1.075 nan 8.290 nan 0.000 0.527 339 A N 0.737 123.559 122.820 0.003 0.000 1.902 339 A HA -0.028 4.292 4.320 0.000 0.000 0.217 339 A C 2.206 179.736 177.584 -0.089 0.000 1.181 339 A CA 1.445 53.499 52.037 0.027 0.000 0.623 339 A CB -0.312 18.721 19.000 0.056 0.000 0.818 339 A HN 0.464 nan 8.150 nan 0.000 0.443 340 L N 0.208 121.339 121.223 -0.153 0.000 2.191 340 L HA -0.140 4.200 4.340 0.000 0.000 0.212 340 L C 1.370 178.098 176.870 -0.237 0.000 1.103 340 L CA 2.440 57.128 54.840 -0.253 0.000 0.769 340 L CB -0.650 41.271 42.059 -0.230 0.000 0.908 340 L HN 0.403 nan 8.230 nan 0.000 0.438 341 D N -1.062 119.252 120.400 -0.143 0.000 2.123 341 D HA -0.114 4.526 4.640 0.000 0.000 0.200 341 D C 2.104 178.345 176.300 -0.099 0.000 0.976 341 D CA 0.812 54.750 54.000 -0.104 0.000 0.831 341 D CB -0.124 40.629 40.800 -0.079 0.000 0.974 341 D HN 0.164 nan 8.370 nan 0.000 0.469 342 R N 0.661 121.105 120.500 -0.094 0.000 2.096 342 R HA -0.043 4.297 4.340 0.000 0.000 0.235 342 R C 2.288 178.571 176.300 -0.030 0.000 1.127 342 R CA 0.438 56.528 56.100 -0.017 0.000 0.968 342 R CB -1.168 29.182 30.300 0.085 0.000 0.861 342 R HN 0.228 nan 8.270 nan 0.000 0.440 343 V N 1.328 121.040 119.914 -0.337 0.000 2.283 343 V HA -0.156 3.964 4.120 0.000 0.000 0.243 343 V C 2.575 178.553 176.094 -0.192 0.000 1.039 343 V CA 1.756 63.745 62.300 -0.520 0.000 1.016 343 V CB -0.985 30.377 31.823 -0.768 0.000 0.650 343 V HN 0.310 nan 8.190 nan 0.000 0.449 344 A N 0.389 123.084 122.820 -0.209 0.000 1.948 344 A HA -0.322 3.998 4.320 0.000 0.000 0.220 344 A C 2.013 179.641 177.584 0.072 0.000 1.177 344 A CA 2.521 54.569 52.037 0.020 0.000 0.636 344 A CB -1.014 18.015 19.000 0.048 0.000 0.815 344 A HN 0.723 nan 8.150 nan 0.000 0.449 345 N N 0.013 118.732 118.700 0.032 0.000 2.166 345 N HA -0.059 4.681 4.740 0.000 0.000 0.186 345 N C 1.672 177.230 175.510 0.080 0.000 1.019 345 N CA 0.844 53.922 53.050 0.047 0.000 0.856 345 N CB -0.257 38.248 38.487 0.030 0.000 0.993 345 N HN 0.505 nan 8.380 nan 0.000 0.426 346 A N 0.611 123.504 122.820 0.121 0.000 2.248 346 A HA -0.032 4.288 4.320 0.000 0.000 0.210 346 A C 1.076 178.739 177.584 0.131 0.000 1.174 346 A CA 0.979 53.103 52.037 0.145 0.000 0.750 346 A CB -0.484 18.667 19.000 0.251 0.000 0.780 346 A HN 0.410 nan 8.150 nan 0.000 0.478 347 T N -4.814 109.816 114.554 0.128 0.000 2.865 347 T HA 0.451 4.801 4.350 0.000 0.000 0.294 347 T C -0.083 174.671 174.700 0.090 0.000 1.119 347 T CA -0.806 61.371 62.100 0.127 0.000 1.007 347 T CB 1.265 70.248 68.868 0.191 0.000 1.225 347 T HN 0.048 nan 8.240 nan 0.000 0.515 348 K N 1.061 121.502 120.400 0.069 0.000 2.627 348 K HA 0.314 4.634 4.320 0.000 0.000 0.212 348 K C -0.173 176.441 176.600 0.024 0.000 1.041 348 K CA -0.043 56.268 56.287 0.040 0.000 1.205 348 K CB -0.454 32.063 32.500 0.029 0.000 0.936 348 K HN 0.541 nan 8.250 nan 0.000 0.489 349 I N 1.566 122.158 120.570 0.037 0.000 2.331 349 I HA 0.141 4.311 4.170 0.000 0.000 0.292 349 I C 0.370 176.463 176.117 -0.039 0.000 0.998 349 I CA -0.744 60.538 61.300 -0.031 0.000 1.267 349 I CB 1.440 39.376 38.000 -0.106 0.000 1.386 349 I HN 0.047 nan 8.210 nan 0.000 0.476 350 A N 6.989 129.736 122.820 -0.122 0.000 2.520 350 A HA 0.303 4.623 4.320 0.000 0.000 0.245 350 A C -0.590 176.771 177.584 -0.371 0.000 1.072 350 A CA -0.001 51.882 52.037 -0.256 0.000 0.761 350 A CB 0.160 18.955 19.000 -0.341 0.000 1.004 350 A HN 0.613 nan 8.150 nan 0.000 0.499 351 L N 3.576 124.577 121.223 -0.370 0.000 2.313 351 L HA 0.672 5.012 4.340 0.000 0.000 0.283 351 L C -1.425 175.218 176.870 -0.378 0.000 1.013 351 L CA -0.269 54.420 54.840 -0.251 0.000 0.816 351 L CB 0.910 42.938 42.059 -0.051 0.000 1.236 351 L HN 0.587 nan 8.230 nan 0.000 0.419 352 Y N 2.733 123.116 120.300 0.138 0.000 2.360 352 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 352 Y C -0.023 175.966 175.900 0.147 0.000 1.039 352 Y CA -0.642 57.555 58.100 0.162 0.000 1.109 352 Y CB 1.459 40.035 38.460 0.194 0.000 1.201 352 Y HN 0.570 nan 8.280 nan 0.000 0.458 353 E N 2.441 122.823 120.200 0.304 0.000 2.114 353 E HA 0.396 4.746 4.350 0.000 0.000 0.266 353 E C -0.931 175.745 176.600 0.126 0.000 0.896 353 E CA -0.542 55.942 56.400 0.140 0.000 0.750 353 E CB 0.780 30.521 29.700 0.068 0.000 1.121 353 E HN 0.757 nan 8.360 nan 0.000 0.413 354 T N 1.681 116.162 114.554 -0.121 0.000 2.942 354 T HA 0.637 4.987 4.350 0.000 0.000 0.289 354 T C -2.528 171.820 174.700 -0.587 0.000 1.044 354 T CA -2.187 59.547 62.100 -0.608 0.000 1.023 354 T CB 1.745 70.206 68.868 -0.679 0.000 1.123 354 T HN 0.198 nan 8.240 nan 0.000 0.512 355 P HA 0.248 nan 4.420 nan 0.000 0.289 355 P C -0.123 176.957 177.300 -0.367 0.000 1.299 355 P CA -0.350 62.493 63.100 -0.428 0.000 0.766 355 P CB -0.046 31.381 31.700 -0.454 0.000 1.226 356 T N -0.308 114.164 114.554 -0.136 0.000 2.916 356 T HA 0.449 4.799 4.350 0.000 0.000 0.303 356 T C 0.391 175.147 174.700 0.093 0.000 1.025 356 T CA 1.382 63.466 62.100 -0.028 0.000 1.142 356 T CB -0.698 68.191 68.868 0.034 0.000 0.947 356 T HN 0.862 nan 8.240 nan 0.000 0.544 357 G N 2.385 111.210 108.800 0.041 0.000 3.069 357 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 357 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 357 G C 0.051 174.907 174.900 -0.073 0.000 1.161 357 G CA -0.552 44.586 45.100 0.064 0.000 0.804 357 G HN 0.771 nan 8.290 nan 0.000 0.608 358 W N 3.023 124.297 121.300 -0.044 0.000 2.290 358 W HA -0.258 4.402 4.660 0.000 0.000 0.311 358 W C 2.961 179.418 176.519 -0.103 0.000 1.238 358 W CA 2.892 60.245 57.345 0.014 0.000 1.255 358 W CB 0.162 29.655 29.460 0.055 0.000 1.145 358 W HN 0.844 nan 8.180 nan 0.000 0.506 359 K N -1.255 119.011 120.400 -0.223 0.000 2.163 359 K HA -0.283 4.037 4.320 0.000 0.000 0.210 359 K C 1.773 178.016 176.600 -0.596 0.000 1.048 359 K CA 2.172 58.199 56.287 -0.433 0.000 0.928 359 K CB -1.848 30.280 32.500 -0.619 0.000 0.716 359 K HN 0.212 nan 8.250 nan 0.000 0.459 360 F N 0.619 120.349 119.950 -0.368 0.000 2.163 360 F HA 0.009 4.536 4.527 0.000 0.000 0.297 360 F C 2.316 177.895 175.800 -0.369 0.000 1.094 360 F CA 0.655 58.423 58.000 -0.386 0.000 1.290 360 F CB -0.655 37.985 39.000 -0.601 0.000 1.017 360 F HN -0.160 nan 8.300 nan 0.000 0.483 361 F N 0.448 120.137 119.950 -0.434 0.000 2.113 361 F HA 0.013 4.541 4.527 0.000 0.000 0.297 361 F C 2.651 177.968 175.800 -0.806 0.000 1.103 361 F CA 0.910 58.512 58.000 -0.663 0.000 1.248 361 F CB -1.628 36.751 39.000 -1.035 0.000 0.999 361 F HN -0.024 nan 8.300 nan 0.000 0.475 362 G N 0.085 108.289 108.800 -0.994 0.000 2.446 362 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 362 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 362 G C 1.700 176.504 174.900 -0.160 0.000 1.168 362 G CA 1.070 45.853 45.100 -0.527 0.000 0.771 362 G HN 0.248 nan 8.290 nan 0.000 0.551 363 N N 0.553 119.166 118.700 -0.146 0.000 2.069 363 N HA -0.059 4.681 4.740 0.000 0.000 0.191 363 N C 2.279 177.755 175.510 -0.057 0.000 1.031 363 N CA 0.833 53.843 53.050 -0.066 0.000 0.852 363 N CB -0.470 37.992 38.487 -0.041 0.000 1.018 363 N HN 0.324 nan 8.380 nan 0.000 0.423 364 L N 0.137 121.314 121.223 -0.077 0.000 2.093 364 L HA -0.047 4.293 4.340 0.000 0.000 0.208 364 L C 2.329 179.166 176.870 -0.054 0.000 1.085 364 L CA 0.823 55.600 54.840 -0.106 0.000 0.755 364 L CB -0.287 41.672 42.059 -0.166 0.000 0.904 364 L HN 0.152 nan 8.230 nan 0.000 0.435 365 M N -0.582 118.996 119.600 -0.037 0.000 2.117 365 M HA -0.217 4.263 4.480 0.000 0.000 0.262 365 M C 1.714 178.028 176.300 0.024 0.000 1.065 365 M CA 1.581 56.888 55.300 0.013 0.000 1.114 365 M CB -0.397 32.230 32.600 0.046 0.000 1.361 365 M HN 0.161 nan 8.290 nan 0.000 0.408 366 D N 0.334 120.744 120.400 0.017 0.000 2.264 366 D HA -0.040 4.600 4.640 0.000 0.000 0.208 366 D C 1.593 177.898 176.300 0.009 0.000 0.966 366 D CA 1.113 55.126 54.000 0.021 0.000 0.864 366 D CB 0.001 40.814 40.800 0.021 0.000 0.933 366 D HN 0.327 nan 8.370 nan 0.000 0.499 367 A N -0.178 122.639 122.820 -0.005 0.000 2.251 367 A HA 0.145 4.465 4.320 0.000 0.000 0.209 367 A C 0.913 178.498 177.584 0.002 0.000 1.187 367 A CA 0.327 52.359 52.037 -0.008 0.000 0.823 367 A CB 0.042 19.024 19.000 -0.029 0.000 0.846 367 A HN -0.015 nan 8.150 nan 0.000 0.486 368 S N -0.777 114.930 115.700 0.012 0.000 3.698 368 S HA -0.117 4.353 4.470 0.000 0.000 0.338 368 S C 0.792 175.411 174.600 0.032 0.000 1.089 368 S CA 1.201 59.415 58.200 0.024 0.000 0.991 368 S CB -0.964 62.249 63.200 0.021 0.000 0.909 368 S HN 0.686 nan 8.310 nan 0.000 0.485 369 K N -0.613 119.806 120.400 0.031 0.000 2.402 369 K HA 0.394 4.714 4.320 0.000 0.000 0.204 369 K C -0.119 176.555 176.600 0.122 0.000 1.056 369 K CA -0.036 56.294 56.287 0.072 0.000 1.069 369 K CB 0.613 33.120 32.500 0.011 0.000 0.888 369 K HN 0.434 nan 8.250 nan 0.000 0.546 370 L N -0.158 121.109 121.223 0.072 0.000 2.438 370 L HA 0.316 4.656 4.340 0.000 0.000 0.270 370 L C 0.264 177.176 176.870 0.068 0.000 0.972 370 L CA 0.182 55.071 54.840 0.081 0.000 0.831 370 L CB 2.314 44.414 42.059 0.069 0.000 1.273 370 L HN -0.172 nan 8.230 nan 0.000 0.405 371 S N 3.563 119.291 115.700 0.046 0.000 2.599 371 S HA 0.390 4.860 4.470 0.000 0.000 0.236 371 S C -0.318 174.378 174.600 0.161 0.000 1.077 371 S CA 0.085 58.373 58.200 0.147 0.000 0.906 371 S CB 0.387 63.669 63.200 0.137 0.000 0.804 371 S HN 0.451 nan 8.310 nan 0.000 0.497 372 L N 2.349 123.618 121.223 0.077 0.000 2.406 372 L HA 0.642 4.982 4.340 0.000 0.000 0.272 372 L C -1.095 175.798 176.870 0.038 0.000 0.980 372 L CA -0.591 54.309 54.840 0.100 0.000 0.831 372 L CB 1.312 43.466 42.059 0.158 0.000 1.253 372 L HN 0.432 nan 8.230 nan 0.000 0.406 373 C N 1.851 121.072 119.300 -0.133 0.000 2.634 373 C HA 1.065 5.525 4.460 0.000 0.000 0.313 373 C C 0.145 174.935 174.990 -0.333 0.000 1.198 373 C CA -0.126 58.651 59.018 -0.402 0.000 1.605 373 C CB 0.784 27.885 27.740 -1.066 0.000 2.196 373 C HN 1.115 nan 8.230 nan 0.000 0.486 374 G N 1.322 109.944 108.800 -0.295 0.000 2.660 374 G HA2 0.736 4.696 3.960 0.000 0.000 0.294 374 G HA3 0.736 4.696 3.960 0.000 0.000 0.294 374 G C -1.871 173.032 174.900 0.004 0.000 1.369 374 G CA -0.462 44.573 45.100 -0.108 0.000 0.912 374 G HN 0.900 nan 8.290 nan 0.000 0.479 375 E N -0.663 119.566 120.200 0.049 0.000 2.367 375 E HA 0.250 4.600 4.350 0.000 0.000 0.273 375 E C -0.071 176.498 176.600 -0.052 0.000 0.903 375 E CA -0.663 55.783 56.400 0.077 0.000 0.764 375 E CB 2.424 32.243 29.700 0.197 0.000 1.252 375 E HN 0.581 nan 8.360 nan 0.000 0.446 376 E N -0.177 119.958 120.200 -0.109 0.000 2.418 376 E HA -0.102 4.248 4.350 0.000 0.000 0.197 376 E C 0.642 177.175 176.600 -0.111 0.000 1.026 376 E CA 0.583 56.859 56.400 -0.206 0.000 0.862 376 E CB -0.130 29.425 29.700 -0.243 0.000 0.799 376 E HN 0.233 nan 8.360 nan 0.000 0.518 377 S N 0.490 116.222 115.700 0.053 0.000 2.994 377 S HA 0.235 4.706 4.470 0.000 0.000 0.247 377 S C -0.387 174.411 174.600 0.329 0.000 1.323 377 S CA -0.678 57.651 58.200 0.214 0.000 1.246 377 S CB -1.427 61.911 63.200 0.229 0.000 0.994 377 S HN 0.252 nan 8.310 nan 0.000 0.484 378 F N -0.489 119.513 119.950 0.086 0.000 3.091 378 F HA -0.153 4.374 4.527 0.000 0.000 0.288 378 F C 0.930 176.787 175.800 0.096 0.000 0.907 378 F CA 0.629 58.674 58.000 0.074 0.000 1.028 378 F CB -1.664 37.376 39.000 0.067 0.000 1.022 378 F HN 0.597 nan 8.300 nan 0.000 0.665 379 G N 0.286 109.189 108.800 0.172 0.000 2.530 379 G HA2 0.711 4.671 3.960 0.000 0.000 0.316 379 G HA3 0.711 4.671 3.960 0.000 0.000 0.316 379 G C -0.790 174.204 174.900 0.157 0.000 1.298 379 G CA -0.413 44.805 45.100 0.197 0.000 0.948 379 G HN 0.110 nan 8.290 nan 0.000 0.486 380 T N -0.076 114.594 114.554 0.192 0.000 2.933 380 T HA 0.843 5.193 4.350 0.000 0.000 0.305 380 T C -0.042 174.761 174.700 0.172 0.000 1.092 380 T CA -0.471 61.742 62.100 0.187 0.000 1.008 380 T CB 2.230 71.276 68.868 0.296 0.000 1.102 380 T HN 1.160 nan 8.240 nan 0.000 0.469 381 G N 0.390 109.219 108.800 0.047 0.000 2.623 381 G HA2 0.696 4.656 3.960 0.000 0.000 0.290 381 G HA3 0.696 4.656 3.960 0.000 0.000 0.290 381 G C -1.261 173.475 174.900 -0.274 0.000 1.437 381 G CA -0.429 44.603 45.100 -0.114 0.000 0.798 381 G HN 0.950 nan 8.290 nan 0.000 0.488 382 S N -1.399 114.046 115.700 -0.425 0.000 2.697 382 S HA 0.533 5.003 4.470 0.000 0.000 0.289 382 S C 0.004 174.538 174.600 -0.110 0.000 1.149 382 S CA 0.329 58.386 58.200 -0.238 0.000 0.850 382 S CB 2.043 65.018 63.200 -0.375 0.000 1.151 382 S HN 0.812 nan 8.310 nan 0.000 0.491 383 D N 0.246 120.693 120.400 0.079 0.000 2.338 383 D HA -0.035 4.605 4.640 0.000 0.000 0.239 383 D C 1.139 177.442 176.300 0.005 0.000 1.095 383 D CA 0.707 54.748 54.000 0.069 0.000 0.888 383 D CB -1.116 39.773 40.800 0.149 0.000 0.899 383 D HN 0.888 nan 8.370 nan 0.000 0.525 384 H N 0.478 119.437 119.070 -0.186 0.000 2.489 384 H HA 0.072 4.629 4.556 0.000 0.000 0.293 384 H C 1.145 176.381 175.328 -0.153 0.000 1.066 384 H CA 1.085 56.971 56.048 -0.270 0.000 1.305 384 H CB -0.281 29.126 29.762 -0.591 0.000 1.386 384 H HN 0.421 nan 8.280 nan 0.000 0.551 385 I N -4.249 115.946 120.570 -0.626 0.000 3.509 385 I HA 0.521 4.691 4.170 0.000 0.000 0.311 385 I C -0.313 175.640 176.117 -0.273 0.000 1.178 385 I CA -1.715 59.347 61.300 -0.396 0.000 0.963 385 I CB 1.980 39.717 38.000 -0.438 0.000 1.352 385 I HN -0.225 nan 8.210 nan 0.000 0.482 386 R N 1.544 121.886 120.500 -0.262 0.000 2.903 386 R HA 0.529 4.869 4.340 0.000 0.000 0.363 386 R C -1.019 174.680 176.300 -1.000 0.000 1.161 386 R CA -0.188 55.767 56.100 -0.241 0.000 1.109 386 R CB 0.047 30.351 30.300 0.008 0.000 1.399 386 R HN 0.628 nan 8.270 nan 0.000 0.587 387 E N 0.306 119.834 120.200 -1.120 0.000 2.423 387 E HA 0.297 4.647 4.350 0.000 0.000 0.280 387 E C -0.799 175.323 176.600 -0.796 0.000 1.030 387 E CA -0.829 54.837 56.400 -1.224 0.000 0.812 387 E CB 2.093 31.415 29.700 -0.630 0.000 1.313 387 E HN -0.102 nan 8.360 nan 0.000 0.456 388 K N 0.649 120.706 120.400 -0.572 0.000 2.219 388 K HA 0.254 4.574 4.320 0.000 0.000 0.258 388 K C -0.360 176.193 176.600 -0.078 0.000 1.008 388 K CA -0.067 56.134 56.287 -0.143 0.000 0.928 388 K CB 0.407 32.931 32.500 0.041 0.000 0.983 388 K HN 0.197 nan 8.250 nan 0.000 0.484 389 D N 0.490 120.934 120.400 0.074 0.000 2.473 389 D HA 0.226 4.866 4.640 0.000 0.000 0.253 389 D C 0.582 177.088 176.300 0.343 0.000 1.233 389 D CA -0.433 53.685 54.000 0.198 0.000 0.908 389 D CB 1.538 42.536 40.800 0.331 0.000 1.170 389 D HN 0.550 nan 8.370 nan 0.000 0.558 390 G N 2.605 111.577 108.800 0.287 0.000 2.404 390 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 390 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 390 G C 1.261 176.496 174.900 0.558 0.000 1.174 390 G CA 0.321 45.698 45.100 0.461 0.000 0.780 390 G HN 0.457 nan 8.290 nan 0.000 0.537 391 L N -0.418 120.971 121.223 0.278 0.000 2.141 391 L HA 0.132 4.472 4.340 0.000 0.000 0.209 391 L C 2.361 179.468 176.870 0.395 0.000 1.094 391 L CA 1.241 56.256 54.840 0.291 0.000 0.763 391 L CB -0.694 41.410 42.059 0.076 0.000 0.908 391 L HN 0.489 nan 8.230 nan 0.000 0.437 392 W N 0.296 121.769 121.300 0.289 0.000 2.338 392 W HA -0.267 4.393 4.660 0.000 0.000 0.304 392 W C 2.309 179.003 176.519 0.292 0.000 1.212 392 W CA 2.513 60.038 57.345 0.301 0.000 1.264 392 W CB -0.270 29.359 29.460 0.282 0.000 1.142 392 W HN 0.221 nan 8.180 nan 0.000 0.512 393 A N -0.282 122.923 122.820 0.641 0.000 1.972 393 A HA -0.166 4.154 4.320 0.000 0.000 0.219 393 A C 1.979 179.744 177.584 0.302 0.000 1.169 393 A CA 2.117 54.432 52.037 0.463 0.000 0.635 393 A CB -1.115 18.208 19.000 0.538 0.000 0.810 393 A HN 0.232 nan 8.150 nan 0.000 0.446 394 V N 0.112 120.209 119.914 0.306 0.000 2.323 394 V HA -0.207 3.913 4.120 0.000 0.000 0.244 394 V C 2.497 178.579 176.094 -0.020 0.000 1.041 394 V CA 1.852 64.322 62.300 0.283 0.000 1.025 394 V CB -0.632 31.420 31.823 0.382 0.000 0.656 394 V HN 0.590 nan 8.190 nan 0.000 0.451 395 L N 0.021 121.081 121.223 -0.271 0.000 2.201 395 L HA -0.092 4.248 4.340 0.000 0.000 0.212 395 L C 2.664 178.977 176.870 -0.928 0.000 1.105 395 L CA 1.224 55.632 54.840 -0.720 0.000 0.775 395 L CB -0.859 40.515 42.059 -1.141 0.000 0.913 395 L HN 0.361 nan 8.230 nan 0.000 0.440 396 A N -0.266 122.105 122.820 -0.748 0.000 1.873 396 A HA -0.213 4.107 4.320 0.000 0.000 0.215 396 A C 1.947 179.343 177.584 -0.312 0.000 1.186 396 A CA 1.241 52.983 52.037 -0.491 0.000 0.616 396 A CB -0.853 17.796 19.000 -0.586 0.000 0.823 396 A HN 0.460 nan 8.150 nan 0.000 0.442 397 W N 0.244 121.407 121.300 -0.229 0.000 2.355 397 W HA -0.116 4.544 4.660 0.000 0.000 0.309 397 W C 2.113 178.451 176.519 -0.302 0.000 1.206 397 W CA 1.546 58.794 57.345 -0.161 0.000 1.284 397 W CB -0.347 29.127 29.460 0.023 0.000 1.145 397 W HN 0.234 nan 8.180 nan 0.000 0.502 398 L N -0.522 120.570 121.223 -0.220 0.000 2.127 398 L HA -0.253 4.087 4.340 0.000 0.000 0.211 398 L C 2.341 179.075 176.870 -0.226 0.000 1.089 398 L CA 1.263 55.905 54.840 -0.330 0.000 0.757 398 L CB -1.016 40.804 42.059 -0.399 0.000 0.899 398 L HN -0.130 nan 8.230 nan 0.000 0.434 399 S N 0.008 115.569 115.700 -0.232 0.000 2.383 399 S HA -0.071 4.399 4.470 0.000 0.000 0.227 399 S C 1.963 176.503 174.600 -0.099 0.000 1.026 399 S CA 1.065 59.185 58.200 -0.134 0.000 0.981 399 S CB -0.157 63.004 63.200 -0.066 0.000 0.818 399 S HN 0.299 nan 8.310 nan 0.000 0.472 400 I N 1.238 121.719 120.570 -0.149 0.000 2.252 400 I HA -0.136 4.034 4.170 0.000 0.000 0.245 400 I C 2.024 178.089 176.117 -0.086 0.000 1.102 400 I CA 0.985 62.191 61.300 -0.156 0.000 1.385 400 I CB -0.287 37.507 38.000 -0.343 0.000 1.064 400 I HN 0.224 nan 8.210 nan 0.000 0.414 401 L N 0.413 121.605 121.223 -0.053 0.000 2.083 401 L HA -0.203 4.137 4.340 0.000 0.000 0.209 401 L C 2.858 179.703 176.870 -0.041 0.000 1.083 401 L CA 1.269 56.097 54.840 -0.019 0.000 0.752 401 L CB -0.701 41.339 42.059 -0.030 0.000 0.899 401 L HN 0.248 nan 8.230 nan 0.000 0.433 402 A N -0.237 122.545 122.820 -0.063 0.000 1.865 402 A HA -0.218 4.103 4.320 0.000 0.000 0.217 402 A C 2.362 179.931 177.584 -0.025 0.000 1.191 402 A CA 2.483 54.491 52.037 -0.048 0.000 0.623 402 A CB -0.968 17.999 19.000 -0.055 0.000 0.826 402 A HN 0.385 nan 8.150 nan 0.000 0.444 403 T N -0.277 114.265 114.554 -0.020 0.000 2.643 403 T HA -0.118 4.232 4.350 0.000 0.000 0.264 403 T C 2.145 176.842 174.700 -0.004 0.000 1.045 403 T CA 1.336 63.434 62.100 -0.003 0.000 1.155 403 T CB -0.249 68.622 68.868 0.005 0.000 0.863 403 T HN 0.333 nan 8.240 nan 0.000 0.420 404 R N 1.185 121.678 120.500 -0.011 0.000 2.081 404 R HA 0.026 4.366 4.340 0.000 0.000 0.235 404 R C 0.924 177.222 176.300 -0.003 0.000 1.131 404 R CA 0.855 56.951 56.100 -0.006 0.000 0.960 404 R CB -0.465 29.831 30.300 -0.008 0.000 0.856 404 R HN 0.490 nan 8.270 nan 0.000 0.436 405 K N 0.378 120.774 120.400 -0.006 0.000 3.117 405 K HA -0.203 4.117 4.320 0.000 0.000 0.269 405 K C -0.321 176.277 176.600 -0.004 0.000 1.098 405 K CA 0.665 56.948 56.287 -0.007 0.000 0.785 405 K CB -0.996 31.501 32.500 -0.006 0.000 1.242 405 K HN 0.379 nan 8.250 nan 0.000 0.491 406 Q N -0.353 119.448 119.800 0.002 0.000 2.445 406 Q HA 0.492 4.832 4.340 0.000 0.000 0.281 406 Q C 0.132 176.139 176.000 0.012 0.000 1.101 406 Q CA -0.647 55.157 55.803 0.001 0.000 0.833 406 Q CB 1.975 30.712 28.738 -0.001 0.000 1.416 406 Q HN 0.275 nan 8.270 nan 0.000 0.451 407 S N -0.951 114.746 115.700 -0.005 0.000 2.681 407 S HA 0.208 4.678 4.470 0.000 0.000 0.270 407 S C 1.054 175.668 174.600 0.025 0.000 1.209 407 S CA -0.649 57.551 58.200 0.000 0.000 0.988 407 S CB 0.701 63.875 63.200 -0.044 0.000 1.006 407 S HN 0.411 nan 8.310 nan 0.000 0.558 408 V N 1.259 121.203 119.914 0.050 0.000 2.307 408 V HA -0.106 4.014 4.120 0.000 0.000 0.245 408 V C 2.903 178.948 176.094 -0.081 0.000 1.045 408 V CA 1.989 64.352 62.300 0.104 0.000 1.024 408 V CB -1.125 30.751 31.823 0.088 0.000 0.651 408 V HN 0.900 nan 8.190 nan 0.000 0.449 409 E N 0.291 120.258 120.200 -0.388 0.000 2.114 409 E HA -0.268 4.082 4.350 0.000 0.000 0.199 409 E C 1.959 178.291 176.600 -0.446 0.000 1.008 409 E CA 1.835 57.739 56.400 -0.827 0.000 0.810 409 E CB -0.229 29.053 29.700 -0.696 0.000 0.739 409 E HN 0.661 nan 8.360 nan 0.000 0.456 410 D N -0.074 120.185 120.400 -0.236 0.000 2.162 410 D HA -0.054 4.586 4.640 0.000 0.000 0.203 410 D C 2.149 178.378 176.300 -0.117 0.000 0.967 410 D CA 0.390 54.297 54.000 -0.155 0.000 0.840 410 D CB -0.172 40.574 40.800 -0.090 0.000 0.972 410 D HN 0.241 nan 8.370 nan 0.000 0.482 411 I N 0.767 121.304 120.570 -0.055 0.000 2.226 411 I HA -0.215 3.955 4.170 0.000 0.000 0.245 411 I C 2.436 178.512 176.117 -0.069 0.000 1.100 411 I CA 0.699 61.998 61.300 -0.002 0.000 1.374 411 I CB -0.018 38.048 38.000 0.111 0.000 1.057 411 I HN -0.048 nan 8.210 nan 0.000 0.413 412 L N 0.226 121.337 121.223 -0.188 0.000 2.072 412 L HA -0.181 4.159 4.340 0.000 0.000 0.205 412 L C 2.543 178.925 176.870 -0.814 0.000 1.079 412 L CA 1.321 55.825 54.840 -0.560 0.000 0.752 412 L CB -0.378 41.283 42.059 -0.663 0.000 0.906 412 L HN 0.150 nan 8.230 nan 0.000 0.436 413 K N 0.032 120.113 120.400 -0.530 0.000 2.032 413 K HA -0.266 4.054 4.320 0.000 0.000 0.209 413 K C 1.721 178.232 176.600 -0.149 0.000 1.048 413 K CA 2.067 58.185 56.287 -0.281 0.000 0.927 413 K CB -0.269 32.105 32.500 -0.209 0.000 0.712 413 K HN 0.277 nan 8.250 nan 0.000 0.441 414 D N -0.066 120.274 120.400 -0.099 0.000 2.144 414 D HA -0.211 4.429 4.640 0.000 0.000 0.199 414 D C 1.884 178.227 176.300 0.072 0.000 0.984 414 D CA 1.364 55.361 54.000 -0.005 0.000 0.834 414 D CB 0.032 40.827 40.800 -0.008 0.000 0.955 414 D HN 0.306 nan 8.370 nan 0.000 0.465 415 H N -1.301 117.764 119.070 -0.009 0.000 2.326 415 H HA -0.075 4.481 4.556 0.000 0.000 0.301 415 H C 1.400 176.931 175.328 0.338 0.000 1.081 415 H CA 1.902 58.046 56.048 0.159 0.000 1.334 415 H CB -0.135 29.646 29.762 0.032 0.000 1.385 415 H HN 0.226 nan 8.280 nan 0.000 0.504 416 W N 0.038 121.508 121.300 0.284 0.000 2.402 416 W HA -0.072 4.588 4.660 0.000 0.000 0.286 416 W C 1.617 178.280 176.519 0.240 0.000 1.221 416 W CA 0.894 58.377 57.345 0.230 0.000 1.257 416 W CB -0.930 28.625 29.460 0.159 0.000 1.120 416 W HN 0.448 nan 8.180 nan 0.000 0.551 417 H N -0.584 118.618 119.070 0.220 0.000 2.547 417 H HA 0.042 4.598 4.556 0.000 0.000 0.266 417 H C 1.895 177.207 175.328 -0.027 0.000 0.988 417 H CA 0.877 56.979 56.048 0.090 0.000 1.147 417 H CB 0.067 29.871 29.762 0.071 0.000 1.365 417 H HN 0.166 nan 8.280 nan 0.000 0.589 418 K N -0.665 119.722 120.400 -0.023 0.000 2.266 418 K HA 0.046 4.366 4.320 0.000 0.000 0.209 418 K C 0.574 176.898 176.600 -0.460 0.000 1.065 418 K CA 0.338 56.410 56.287 -0.358 0.000 0.946 418 K CB 0.265 32.403 32.500 -0.603 0.000 1.069 418 K HN 0.044 nan 8.250 nan 0.000 0.472 419 F N 1.169 121.097 119.950 -0.038 0.000 2.765 419 F HA 0.313 4.840 4.527 0.000 0.000 0.302 419 F C 0.921 176.834 175.800 0.188 0.000 1.111 419 F CA 0.422 58.428 58.000 0.009 0.000 1.359 419 F CB 0.550 39.468 39.000 -0.138 0.000 1.097 419 F HN 0.297 nan 8.300 nan 0.000 0.577 420 G N 1.240 110.221 108.800 0.302 0.000 2.781 420 G HA2 -0.241 3.719 3.960 0.000 0.000 0.683 420 G HA3 -0.241 3.719 3.960 0.000 0.000 0.683 420 G C -0.701 174.315 174.900 0.194 0.000 1.390 420 G CA -0.866 44.361 45.100 0.212 0.000 0.850 420 G HN 0.407 nan 8.290 nan 0.000 0.557 421 R N 0.405 120.792 120.500 -0.187 0.000 2.445 421 R HA 0.436 4.776 4.340 0.000 0.000 0.308 421 R C -0.277 175.857 176.300 -0.276 0.000 0.961 421 R CA -0.821 55.052 56.100 -0.378 0.000 0.862 421 R CB 0.640 30.323 30.300 -1.028 0.000 1.144 421 R HN 0.565 nan 8.270 nan 0.000 0.447 422 N N 5.133 123.793 118.700 -0.067 0.000 2.527 422 N HA 0.131 4.872 4.740 0.000 0.000 0.236 422 N C -1.182 174.321 175.510 -0.011 0.000 0.999 422 N CA -0.143 52.979 53.050 0.120 0.000 0.935 422 N CB 0.760 39.383 38.487 0.226 0.000 1.132 422 N HN 0.336 nan 8.380 nan 0.000 0.511 423 F N 2.452 122.407 119.950 0.009 0.000 2.502 423 F HA 0.173 4.700 4.527 0.000 0.000 0.371 423 F C 0.365 176.215 175.800 0.082 0.000 1.083 423 F CA -0.196 57.796 58.000 -0.013 0.000 1.174 423 F CB 0.111 39.068 39.000 -0.072 0.000 1.096 423 F HN 0.353 nan 8.300 nan 0.000 0.545 424 F N 3.325 123.340 119.950 0.109 0.000 2.520 424 F HA 0.618 5.145 4.527 0.000 0.000 0.322 424 F C -0.292 175.541 175.800 0.055 0.000 1.103 424 F CA -0.336 57.704 58.000 0.067 0.000 0.926 424 F CB 1.771 40.796 39.000 0.043 0.000 1.154 424 F HN 0.313 nan 8.300 nan 0.000 0.453 425 T N 5.811 119.959 114.554 -0.676 0.000 2.894 425 T HA 0.470 4.821 4.350 0.000 0.000 0.309 425 T C -1.837 172.464 174.700 -0.664 0.000 1.208 425 T CA -0.706 61.133 62.100 -0.435 0.000 1.016 425 T CB 1.369 70.041 68.868 -0.327 0.000 1.192 425 T HN 0.757 nan 8.240 nan 0.000 0.491 426 R N 3.218 123.555 120.500 -0.273 0.000 2.502 426 R HA 0.339 4.679 4.340 0.000 0.000 0.300 426 R C -1.602 174.690 176.300 -0.013 0.000 0.984 426 R CA -0.522 55.449 56.100 -0.216 0.000 0.882 426 R CB 1.191 31.496 30.300 0.009 0.000 1.180 426 R HN 0.771 nan 8.270 nan 0.000 0.444 427 Y N 3.317 123.437 120.300 -0.301 0.000 2.404 427 Y HA 0.176 4.726 4.550 0.000 0.000 0.344 427 Y C -0.053 175.646 175.900 -0.335 0.000 0.970 427 Y CA -0.960 56.951 58.100 -0.315 0.000 1.180 427 Y CB 1.520 39.828 38.460 -0.253 0.000 1.138 427 Y HN 0.366 nan 8.280 nan 0.000 0.510 428 D N 4.263 124.531 120.400 -0.220 0.000 2.317 428 D HA 0.116 4.756 4.640 0.000 0.000 0.234 428 D C -0.937 175.186 176.300 -0.294 0.000 1.112 428 D CA -0.178 53.714 54.000 -0.179 0.000 0.840 428 D CB 1.157 41.896 40.800 -0.100 0.000 1.078 428 D HN 0.508 nan 8.370 nan 0.000 0.486 429 Y N 1.594 121.876 120.300 -0.031 0.000 2.902 429 Y HA 0.082 4.632 4.550 0.000 0.000 0.353 429 Y C 0.666 176.564 175.900 -0.003 0.000 1.116 429 Y CA -0.727 57.359 58.100 -0.023 0.000 1.222 429 Y CB 0.456 38.917 38.460 0.001 0.000 1.302 429 Y HN 0.079 nan 8.280 nan 0.000 0.590 430 E N 1.633 121.878 120.200 0.076 0.000 2.480 430 E HA -0.085 4.265 4.350 0.000 0.000 0.258 430 E C 0.188 176.831 176.600 0.071 0.000 0.984 430 E CA 0.238 56.679 56.400 0.068 0.000 0.930 430 E CB 0.402 30.125 29.700 0.039 0.000 0.936 430 E HN 0.452 nan 8.360 nan 0.000 0.466 431 E N -0.014 120.227 120.200 0.068 0.000 3.055 431 E HA -0.194 4.156 4.350 0.000 0.000 0.241 431 E C -0.882 175.748 176.600 0.050 0.000 2.002 431 E CA 0.594 57.027 56.400 0.055 0.000 0.930 431 E CB -0.561 29.165 29.700 0.043 0.000 0.925 431 E HN 0.361 nan 8.360 nan 0.000 0.337 432 V N 0.574 120.515 119.914 0.046 0.000 3.181 432 V HA 0.762 4.882 4.120 0.000 0.000 0.314 432 V C 0.108 176.214 176.094 0.019 0.000 1.173 432 V CA -0.946 61.373 62.300 0.031 0.000 1.052 432 V CB 2.030 33.869 31.823 0.026 0.000 1.123 432 V HN 0.400 nan 8.190 nan 0.000 0.454 433 E N 0.922 121.126 120.200 0.008 0.000 2.129 433 E HA 0.585 4.935 4.350 0.000 0.000 0.283 433 E C 1.031 177.631 176.600 -0.001 0.000 1.080 433 E CA 0.523 56.925 56.400 0.003 0.000 0.867 433 E CB 0.825 30.524 29.700 -0.002 0.000 1.056 433 E HN 0.996 nan 8.360 nan 0.000 0.404 434 A N 5.333 128.156 122.820 0.005 0.000 1.929 434 A HA -0.313 4.008 4.320 0.000 0.000 0.221 434 A C 1.962 179.543 177.584 -0.005 0.000 1.211 434 A CA 2.017 54.056 52.037 0.004 0.000 0.657 434 A CB -0.570 18.435 19.000 0.009 0.000 0.827 434 A HN 0.725 nan 8.150 nan 0.000 0.462 435 E N -0.433 119.762 120.200 -0.007 0.000 2.038 435 E HA -0.162 4.188 4.350 0.000 0.000 0.195 435 E C 2.268 178.854 176.600 -0.024 0.000 1.000 435 E CA 1.573 57.965 56.400 -0.013 0.000 0.803 435 E CB -0.793 28.901 29.700 -0.011 0.000 0.750 435 E HN 0.508 nan 8.360 nan 0.000 0.448 436 G N 0.747 109.531 108.800 -0.027 0.000 2.421 436 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 436 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 436 G C 1.755 176.622 174.900 -0.054 0.000 1.171 436 G CA 1.691 46.767 45.100 -0.040 0.000 0.775 436 G HN 0.443 nan 8.290 nan 0.000 0.543 437 A N 0.929 123.722 122.820 -0.045 0.000 1.883 437 A HA -0.084 4.236 4.320 0.000 0.000 0.217 437 A C 2.669 180.221 177.584 -0.053 0.000 1.186 437 A CA 2.993 55.000 52.037 -0.050 0.000 0.624 437 A CB -1.285 17.703 19.000 -0.019 0.000 0.822 437 A HN 0.559 nan 8.150 nan 0.000 0.444 438 T N -1.931 112.602 114.554 -0.035 0.000 2.881 438 T HA -0.137 4.213 4.350 0.000 0.000 0.270 438 T C 1.792 176.461 174.700 -0.052 0.000 1.068 438 T CA 1.676 63.756 62.100 -0.033 0.000 1.131 438 T CB -0.178 68.680 68.868 -0.016 0.000 0.871 438 T HN 0.527 nan 8.240 nan 0.000 0.479 439 K N 0.778 121.142 120.400 -0.059 0.000 2.007 439 K HA 0.130 4.450 4.320 0.000 0.000 0.206 439 K C 2.482 179.020 176.600 -0.103 0.000 1.047 439 K CA 1.053 57.299 56.287 -0.069 0.000 0.937 439 K CB -0.358 32.108 32.500 -0.058 0.000 0.718 439 K HN 0.334 nan 8.250 nan 0.000 0.438 440 M N 0.187 119.713 119.600 -0.123 0.000 2.143 440 M HA -0.248 4.232 4.480 0.000 0.000 0.258 440 M C 1.574 177.734 176.300 -0.234 0.000 1.071 440 M CA 1.562 56.751 55.300 -0.185 0.000 1.088 440 M CB 0.039 32.520 32.600 -0.199 0.000 1.360 440 M HN 0.221 nan 8.290 nan 0.000 0.404 441 M N -0.218 119.274 119.600 -0.180 0.000 2.160 441 M HA -0.096 4.384 4.480 0.000 0.000 0.264 441 M C 2.037 178.244 176.300 -0.155 0.000 1.073 441 M CA 1.395 56.596 55.300 -0.165 0.000 1.142 441 M CB -1.197 31.354 32.600 -0.082 0.000 1.358 441 M HN 0.195 nan 8.290 nan 0.000 0.422 442 K N 0.780 121.111 120.400 -0.115 0.000 2.026 442 K HA -0.150 4.170 4.320 0.000 0.000 0.208 442 K C 1.534 178.050 176.600 -0.139 0.000 1.048 442 K CA 1.465 57.691 56.287 -0.102 0.000 0.929 442 K CB -0.442 32.022 32.500 -0.060 0.000 0.713 442 K HN 0.308 nan 8.250 nan 0.000 0.439 443 D N 1.127 121.443 120.400 -0.139 0.000 2.117 443 D HA -0.160 4.480 4.640 0.000 0.000 0.197 443 D C 1.884 178.057 176.300 -0.211 0.000 0.987 443 D CA 0.568 54.482 54.000 -0.144 0.000 0.829 443 D CB -0.339 40.390 40.800 -0.119 0.000 0.961 443 D HN 0.003 nan 8.370 nan 0.000 0.460 444 L N 1.282 122.355 121.223 -0.250 0.000 1.994 444 L HA -0.148 4.192 4.340 0.000 0.000 0.208 444 L C 1.931 178.532 176.870 -0.449 0.000 1.071 444 L CA 1.773 56.421 54.840 -0.320 0.000 0.745 444 L CB -0.687 41.174 42.059 -0.329 0.000 0.892 444 L HN -0.021 nan 8.230 nan 0.000 0.431 445 E N -0.525 119.397 120.200 -0.464 0.000 2.049 445 E HA -0.286 4.065 4.350 0.000 0.000 0.198 445 E C 2.157 178.185 176.600 -0.953 0.000 1.007 445 E CA 1.416 57.331 56.400 -0.809 0.000 0.809 445 E CB -0.378 29.037 29.700 -0.475 0.000 0.749 445 E HN 0.650 nan 8.360 nan 0.000 0.450 446 A N 1.397 123.954 122.820 -0.438 0.000 1.865 446 A HA -0.207 4.113 4.320 0.000 0.000 0.217 446 A C 2.235 179.651 177.584 -0.281 0.000 1.191 446 A CA 1.477 53.372 52.037 -0.235 0.000 0.623 446 A CB -0.811 18.112 19.000 -0.127 0.000 0.826 446 A HN 0.325 nan 8.150 nan 0.000 0.444 447 L N -1.415 119.593 121.223 -0.358 0.000 2.131 447 L HA -0.152 4.188 4.340 0.000 0.000 0.210 447 L C 2.507 178.856 176.870 -0.869 0.000 1.092 447 L CA 1.728 56.312 54.840 -0.427 0.000 0.759 447 L CB -0.167 41.684 42.059 -0.347 0.000 0.903 447 L HN 0.446 nan 8.230 nan 0.000 0.435 448 M N -1.431 117.595 119.600 -0.957 0.000 2.236 448 M HA -0.088 4.393 4.480 0.000 0.000 0.266 448 M C 1.182 177.333 176.300 -0.248 0.000 1.070 448 M CA 1.159 55.865 55.300 -0.989 0.000 1.137 448 M CB 0.020 32.199 32.600 -0.701 0.000 1.378 448 M HN 0.143 nan 8.290 nan 0.000 0.426 449 F N 0.589 120.451 119.950 -0.147 0.000 2.804 449 F HA 0.091 4.618 4.527 0.000 0.000 0.303 449 F C 0.830 176.641 175.800 0.018 0.000 1.154 449 F CA -0.790 57.194 58.000 -0.027 0.000 1.401 449 F CB -1.672 37.309 39.000 -0.031 0.000 1.106 449 F HN 0.119 nan 8.300 nan 0.000 0.568 450 D N -0.183 120.322 120.400 0.176 0.000 2.360 450 D HA 0.015 4.655 4.640 0.000 0.000 0.242 450 D C 1.766 178.182 176.300 0.192 0.000 1.184 450 D CA -0.129 53.971 54.000 0.167 0.000 0.930 450 D CB 0.924 41.812 40.800 0.146 0.000 1.161 450 D HN -0.231 nan 8.370 nan 0.000 0.447 451 R N 0.831 121.412 120.500 0.135 0.000 2.092 451 R HA -0.049 4.291 4.340 0.000 0.000 0.231 451 R C 1.341 177.705 176.300 0.107 0.000 1.119 451 R CA 1.241 57.405 56.100 0.106 0.000 0.970 451 R CB -0.454 29.890 30.300 0.074 0.000 0.864 451 R HN 0.579 nan 8.270 nan 0.000 0.440 452 S N -0.449 115.321 115.700 0.117 0.000 2.556 452 S HA 0.059 4.529 4.470 0.000 0.000 0.216 452 S C 1.321 175.991 174.600 0.117 0.000 0.970 452 S CA -0.367 57.887 58.200 0.089 0.000 0.912 452 S CB -0.079 63.160 63.200 0.065 0.000 0.790 452 S HN 0.241 nan 8.310 nan 0.000 0.504 453 F N 2.658 122.634 119.950 0.043 0.000 2.098 453 F HA 0.050 4.577 4.527 0.000 0.000 0.294 453 F C 0.922 176.768 175.800 0.076 0.000 1.107 453 F CA 0.489 58.526 58.000 0.060 0.000 1.234 453 F CB -0.098 38.950 39.000 0.081 0.000 1.002 453 F HN -0.098 nan 8.300 nan 0.000 0.472 454 V N 1.166 121.160 119.914 0.133 0.000 2.901 454 V HA 0.115 4.235 4.120 0.000 0.000 0.307 454 V C 1.379 177.469 176.094 -0.007 0.000 1.084 454 V CA 1.045 63.380 62.300 0.058 0.000 1.184 454 V CB 0.090 31.980 31.823 0.111 0.000 0.941 454 V HN 0.737 nan 8.190 nan 0.000 0.493 455 G N 2.223 111.022 108.800 -0.002 0.000 2.382 455 G HA2 -0.336 3.624 3.960 0.000 0.000 0.259 455 G HA3 -0.336 3.624 3.960 0.000 0.000 0.259 455 G C 0.692 175.581 174.900 -0.018 0.000 1.009 455 G CA 0.744 45.847 45.100 0.005 0.000 0.625 455 G HN 0.800 nan 8.290 nan 0.000 0.541 456 K N 1.230 121.580 120.400 -0.082 0.000 2.355 456 K HA 0.264 4.584 4.320 0.000 0.000 0.270 456 K C 0.038 176.592 176.600 -0.077 0.000 1.003 456 K CA 0.058 56.273 56.287 -0.121 0.000 0.957 456 K CB 0.290 32.651 32.500 -0.232 0.000 0.939 456 K HN 0.264 nan 8.250 nan 0.000 0.482 457 Q N 2.600 122.352 119.800 -0.081 0.000 2.295 457 Q HA 0.297 4.637 4.340 0.000 0.000 0.259 457 Q C -1.149 174.805 176.000 -0.077 0.000 0.976 457 Q CA 0.218 56.008 55.803 -0.022 0.000 0.923 457 Q CB 0.378 29.100 28.738 -0.027 0.000 1.185 457 Q HN 0.321 nan 8.270 nan 0.000 0.410 458 F N 0.715 120.701 119.950 0.058 0.000 2.507 458 F HA 0.659 5.186 4.527 0.000 0.000 0.325 458 F C -0.051 175.788 175.800 0.065 0.000 1.116 458 F CA -0.342 57.701 58.000 0.072 0.000 0.930 458 F CB 1.927 40.993 39.000 0.110 0.000 1.146 458 F HN 0.384 nan 8.300 nan 0.000 0.447 459 S N 1.589 117.452 115.700 0.272 0.000 2.547 459 S HA 0.919 5.389 4.470 0.000 0.000 0.270 459 S C -1.600 173.069 174.600 0.116 0.000 1.150 459 S CA -0.808 57.474 58.200 0.137 0.000 0.850 459 S CB 2.058 65.270 63.200 0.021 0.000 1.118 459 S HN 0.846 nan 8.310 nan 0.000 0.461 460 A N 2.557 125.419 122.820 0.070 0.000 2.534 460 A HA 0.687 5.007 4.320 0.000 0.000 0.300 460 A C 0.157 177.748 177.584 0.012 0.000 1.054 460 A CA -0.681 51.386 52.037 0.050 0.000 0.858 460 A CB 0.238 19.280 19.000 0.071 0.000 1.333 460 A HN 0.830 nan 8.150 nan 0.000 0.391 461 N N 1.239 119.933 118.700 -0.010 0.000 1.293 461 N HA -0.319 4.421 4.740 0.000 0.000 0.140 461 N C 0.947 176.421 175.510 -0.060 0.000 0.753 461 N CA 1.939 54.971 53.050 -0.029 0.000 0.979 461 N CB -0.942 37.531 38.487 -0.023 0.000 1.228 461 N HN 0.961 nan 8.380 nan 0.000 0.509 462 D N 1.638 121.995 120.400 -0.072 0.000 2.149 462 D HA -0.063 4.577 4.640 0.000 0.000 0.194 462 D C 0.274 176.479 176.300 -0.159 0.000 1.001 462 D CA 1.954 55.894 54.000 -0.100 0.000 0.849 462 D CB 0.176 40.918 40.800 -0.096 0.000 0.939 462 D HN 0.317 nan 8.370 nan 0.000 0.449 463 K N -0.963 119.285 120.400 -0.253 0.000 2.350 463 K HA 0.494 4.815 4.320 0.000 0.000 0.241 463 K C -1.525 174.714 176.600 -0.602 0.000 0.994 463 K CA -1.081 54.920 56.287 -0.476 0.000 0.839 463 K CB 3.069 35.115 32.500 -0.757 0.000 1.244 463 K HN -0.210 nan 8.250 nan 0.000 0.443 464 V N 3.128 122.702 119.914 -0.566 0.000 2.313 464 V HA 0.311 4.431 4.120 0.000 0.000 0.278 464 V C -1.668 174.190 176.094 -0.394 0.000 1.017 464 V CA -0.455 61.624 62.300 -0.369 0.000 0.823 464 V CB -0.050 31.672 31.823 -0.169 0.000 1.010 464 V HN 0.518 nan 8.190 nan 0.000 0.443 465 Y N 4.209 124.472 120.300 -0.061 0.000 2.535 465 Y HA 0.452 5.002 4.550 0.000 0.000 0.349 465 Y C 1.150 177.156 175.900 0.176 0.000 0.992 465 Y CA -0.780 57.261 58.100 -0.100 0.000 1.248 465 Y CB 0.886 38.977 38.460 -0.615 0.000 1.124 465 Y HN 0.654 nan 8.280 nan 0.000 0.520 466 T N 0.312 115.090 114.554 0.374 0.000 2.738 466 T HA 0.292 4.642 4.350 0.000 0.000 0.298 466 T C 0.083 175.000 174.700 0.362 0.000 0.962 466 T CA -0.924 61.363 62.100 0.310 0.000 0.972 466 T CB 0.676 69.637 68.868 0.155 0.000 0.928 466 T HN 0.305 nan 8.240 nan 0.000 0.474 467 V N 3.906 123.985 119.914 0.275 0.000 2.427 467 V HA -0.040 4.080 4.120 0.000 0.000 0.240 467 V C 1.815 177.913 176.094 0.008 0.000 1.128 467 V CA 0.409 62.729 62.300 0.033 0.000 1.262 467 V CB -1.352 30.336 31.823 -0.225 0.000 1.277 467 V HN 1.003 nan 8.190 nan 0.000 0.482 468 E N 2.530 122.754 120.200 0.039 0.000 2.204 468 E HA -0.094 4.256 4.350 0.000 0.000 0.194 468 E C 0.969 177.596 176.600 0.044 0.000 0.989 468 E CA 0.840 57.269 56.400 0.048 0.000 0.824 468 E CB 0.371 30.110 29.700 0.064 0.000 0.756 468 E HN 0.682 nan 8.360 nan 0.000 0.477 469 K N -1.538 118.879 120.400 0.028 0.000 2.587 469 K HA 0.565 4.885 4.320 0.000 0.000 0.276 469 K C -2.137 174.515 176.600 0.085 0.000 0.956 469 K CA -0.277 56.052 56.287 0.069 0.000 0.857 469 K CB 2.167 34.704 32.500 0.060 0.000 1.431 469 K HN -0.042 nan 8.250 nan 0.000 0.420 470 A N 2.719 125.642 122.820 0.172 0.000 2.480 470 A HA 0.608 4.928 4.320 0.000 0.000 0.289 470 A C -1.862 175.899 177.584 0.295 0.000 1.044 470 A CA -0.396 51.765 52.037 0.207 0.000 0.761 470 A CB 0.880 20.069 19.000 0.316 0.000 1.289 470 A HN 0.858 nan 8.150 nan 0.000 0.401 471 D N 0.837 121.403 120.400 0.276 0.000 2.851 471 D HA 0.383 5.023 4.640 0.000 0.000 0.339 471 D C -1.095 175.403 176.300 0.330 0.000 1.347 471 D CA -0.522 53.734 54.000 0.427 0.000 0.888 471 D CB 0.628 41.597 40.800 0.282 0.000 1.431 471 D HN 0.181 nan 8.370 nan 0.000 0.509 472 N N -0.010 118.899 118.700 0.349 0.000 2.626 472 N HA 0.251 4.991 4.740 0.000 0.000 0.249 472 N C -1.438 174.196 175.510 0.206 0.000 1.021 472 N CA -0.596 52.610 53.050 0.259 0.000 0.886 472 N CB 0.197 38.842 38.487 0.263 0.000 1.149 472 N HN 0.410 nan 8.380 nan 0.000 0.517 473 F N 3.340 123.333 119.950 0.072 0.000 2.604 473 F HA -0.053 4.474 4.527 0.000 0.000 0.393 473 F C 0.621 176.427 175.800 0.009 0.000 1.043 473 F CA 0.246 58.268 58.000 0.035 0.000 1.227 473 F CB 0.425 39.429 39.000 0.008 0.000 1.016 473 F HN 0.476 nan 8.300 nan 0.000 0.556 474 E N 5.773 125.537 120.200 -0.726 0.000 2.343 474 E HA 0.429 4.779 4.350 0.000 0.000 0.270 474 E C -2.138 173.943 176.600 -0.865 0.000 0.895 474 E CA -0.987 55.005 56.400 -0.680 0.000 0.767 474 E CB 1.888 31.367 29.700 -0.368 0.000 1.248 474 E HN 0.634 nan 8.360 nan 0.000 0.440 475 Y N 1.175 120.981 120.300 -0.823 0.000 2.462 475 Y HA 0.419 4.969 4.550 0.000 0.000 0.346 475 Y C -1.370 174.241 175.900 -0.482 0.000 0.976 475 Y CA -0.940 56.793 58.100 -0.612 0.000 1.044 475 Y CB 2.003 40.107 38.460 -0.594 0.000 1.230 475 Y HN 0.709 nan 8.280 nan 0.000 0.455 476 H N 3.554 122.271 119.070 -0.587 0.000 2.725 476 H HA 0.170 4.726 4.556 0.000 0.000 0.283 476 H C -0.849 174.137 175.328 -0.570 0.000 1.110 476 H CA -0.863 54.954 56.048 -0.386 0.000 1.289 476 H CB 0.621 30.221 29.762 -0.270 0.000 1.400 476 H HN 0.549 nan 8.280 nan 0.000 0.493 477 D N 4.073 124.357 120.400 -0.193 0.000 2.487 477 D HA -0.039 4.602 4.640 0.000 0.000 0.243 477 D C -1.485 174.780 176.300 -0.058 0.000 1.154 477 D CA -0.957 53.027 54.000 -0.027 0.000 0.876 477 D CB 1.353 42.325 40.800 0.286 0.000 1.161 477 D HN 0.343 nan 8.370 nan 0.000 0.478 478 P HA -0.043 nan 4.420 nan 0.000 0.229 478 P C 1.123 178.406 177.300 -0.028 0.000 1.160 478 P CA 0.215 63.276 63.100 -0.065 0.000 0.777 478 P CB 0.544 32.194 31.700 -0.085 0.000 0.814 479 V N 0.590 120.501 119.914 -0.005 0.000 2.599 479 V HA -0.060 4.061 4.120 0.000 0.000 0.237 479 V C 1.806 177.904 176.094 0.007 0.000 1.081 479 V CA 1.830 64.129 62.300 -0.002 0.000 1.107 479 V CB -0.980 30.840 31.823 -0.006 0.000 0.808 479 V HN 0.157 nan 8.190 nan 0.000 0.486 480 D N 0.243 120.654 120.400 0.019 0.000 2.349 480 D HA 0.176 4.817 4.640 0.000 0.000 0.215 480 D C 1.626 177.941 176.300 0.025 0.000 1.016 480 D CA 1.035 55.046 54.000 0.018 0.000 0.870 480 D CB 0.320 41.127 40.800 0.011 0.000 0.917 480 D HN 0.522 nan 8.370 nan 0.000 0.524 481 G N 0.307 109.124 108.800 0.028 0.000 2.225 481 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 481 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 481 G C 0.518 175.445 174.900 0.045 0.000 0.988 481 G CA 0.553 45.669 45.100 0.028 0.000 0.625 481 G HN 0.933 nan 8.290 nan 0.000 0.527 482 S N -0.639 115.099 115.700 0.064 0.000 2.566 482 S HA 0.504 4.974 4.470 0.000 0.000 0.280 482 S C 0.133 174.774 174.600 0.069 0.000 1.343 482 S CA 0.320 58.567 58.200 0.077 0.000 1.036 482 S CB 1.981 65.247 63.200 0.111 0.000 0.866 482 S HN 1.231 nan 8.310 nan 0.000 0.526 483 V N 2.423 122.353 119.914 0.027 0.000 2.444 483 V HA 0.455 4.575 4.120 0.000 0.000 0.294 483 V C -0.316 175.744 176.094 -0.058 0.000 1.022 483 V CA -0.689 61.556 62.300 -0.091 0.000 0.850 483 V CB 1.823 33.570 31.823 -0.127 0.000 0.992 483 V HN 0.967 nan 8.190 nan 0.000 0.426 484 S N 5.029 120.680 115.700 -0.083 0.000 2.528 484 S HA 0.416 4.886 4.470 0.000 0.000 0.303 484 S C -0.041 174.476 174.600 -0.139 0.000 1.123 484 S CA -0.710 57.466 58.200 -0.039 0.000 1.138 484 S CB 0.324 63.547 63.200 0.039 0.000 0.984 484 S HN 0.642 nan 8.310 nan 0.000 0.474 485 K N 2.768 123.105 120.400 -0.105 0.000 2.138 485 K HA 0.189 4.510 4.320 0.000 0.000 0.251 485 K C 0.790 177.364 176.600 -0.043 0.000 1.015 485 K CA -0.569 55.655 56.287 -0.105 0.000 0.917 485 K CB 0.258 32.715 32.500 -0.070 0.000 1.021 485 K HN 0.786 nan 8.250 nan 0.000 0.485 486 N N 1.632 120.319 118.700 -0.021 0.000 2.701 486 N HA -0.275 4.465 4.740 0.000 0.000 0.257 486 N C -0.081 175.475 175.510 0.077 0.000 0.969 486 N CA 0.575 53.651 53.050 0.044 0.000 0.786 486 N CB -0.408 38.112 38.487 0.055 0.000 0.917 486 N HN 0.544 nan 8.380 nan 0.000 0.541 487 Q N -0.557 119.295 119.800 0.087 0.000 2.488 487 Q HA 0.118 4.458 4.340 0.000 0.000 0.211 487 Q C 1.255 177.375 176.000 0.199 0.000 0.967 487 Q CA 1.421 57.315 55.803 0.151 0.000 0.926 487 Q CB 0.171 29.037 28.738 0.214 0.000 0.992 487 Q HN 0.779 nan 8.270 nan 0.000 0.506 488 G N -0.217 108.708 108.800 0.208 0.000 2.308 488 G HA2 0.156 4.116 3.960 0.000 0.000 0.288 488 G HA3 0.156 4.116 3.960 0.000 0.000 0.288 488 G C -1.509 173.509 174.900 0.197 0.000 1.722 488 G CA -0.994 44.220 45.100 0.190 0.000 0.924 488 G HN 0.056 nan 8.290 nan 0.000 0.732 489 L N 2.436 123.777 121.223 0.197 0.000 2.342 489 L HA 0.404 4.744 4.340 0.000 0.000 0.285 489 L C 0.983 177.963 176.870 0.184 0.000 1.095 489 L CA -0.370 54.579 54.840 0.181 0.000 0.843 489 L CB 0.436 42.592 42.059 0.161 0.000 1.201 489 L HN 0.357 nan 8.230 nan 0.000 0.445 490 R N 4.530 125.114 120.500 0.141 0.000 2.368 490 R HA 0.619 4.959 4.340 0.000 0.000 0.302 490 R C -0.943 175.391 176.300 0.057 0.000 1.002 490 R CA -0.757 55.397 56.100 0.091 0.000 0.929 490 R CB 1.668 32.013 30.300 0.075 0.000 1.073 490 R HN 0.477 nan 8.270 nan 0.000 0.464 491 L N 4.635 125.849 121.223 -0.014 0.000 2.388 491 L HA 0.407 4.747 4.340 0.000 0.000 0.267 491 L C -1.095 175.534 176.870 -0.401 0.000 0.995 491 L CA -0.467 54.266 54.840 -0.180 0.000 0.864 491 L CB 1.369 43.348 42.059 -0.133 0.000 1.216 491 L HN 0.464 nan 8.230 nan 0.000 0.430 492 I N 3.311 123.665 120.570 -0.359 0.000 2.330 492 I HA 0.365 4.535 4.170 0.000 0.000 0.289 492 I C -0.368 175.537 176.117 -0.353 0.000 1.001 492 I CA 0.016 61.155 61.300 -0.269 0.000 1.193 492 I CB 0.697 38.658 38.000 -0.065 0.000 1.345 492 I HN 0.160 nan 8.210 nan 0.000 0.461 493 F N 3.634 123.639 119.950 0.092 0.000 2.397 493 F HA 0.504 5.031 4.527 0.000 0.000 0.331 493 F C 1.488 177.364 175.800 0.127 0.000 1.090 493 F CA -0.607 57.471 58.000 0.129 0.000 1.065 493 F CB 1.349 40.458 39.000 0.181 0.000 1.184 493 F HN 0.563 nan 8.300 nan 0.000 0.499 494 A N 1.264 124.257 122.820 0.290 0.000 2.084 494 A HA -0.211 4.110 4.320 0.000 0.000 0.221 494 A C 1.954 179.642 177.584 0.173 0.000 1.161 494 A CA 1.980 54.128 52.037 0.185 0.000 0.653 494 A CB -0.911 18.176 19.000 0.145 0.000 0.802 494 A HN 0.856 nan 8.150 nan 0.000 0.457 495 D N -2.385 118.150 120.400 0.226 0.000 2.234 495 D HA 0.157 4.797 4.640 0.000 0.000 0.205 495 D C 1.290 177.733 176.300 0.238 0.000 0.962 495 D CA 1.464 55.593 54.000 0.214 0.000 0.855 495 D CB -0.216 40.716 40.800 0.220 0.000 0.951 495 D HN 0.733 nan 8.370 nan 0.000 0.500 496 G N -0.207 108.734 108.800 0.235 0.000 2.485 496 G HA2 -0.173 3.787 3.960 0.000 0.000 0.181 496 G HA3 -0.173 3.787 3.960 0.000 0.000 0.181 496 G C 0.221 175.267 174.900 0.243 0.000 0.999 496 G CA 0.087 45.291 45.100 0.174 0.000 0.721 496 G HN 0.347 nan 8.290 nan 0.000 0.486 497 S N 0.371 116.269 115.700 0.329 0.000 2.579 497 S HA 0.659 5.129 4.470 0.000 0.000 0.275 497 S C 0.322 175.122 174.600 0.334 0.000 1.345 497 S CA 0.258 58.647 58.200 0.314 0.000 1.031 497 S CB 1.526 64.886 63.200 0.268 0.000 0.892 497 S HN 0.664 nan 8.310 nan 0.000 0.529 498 R N 1.016 121.657 120.500 0.234 0.000 2.643 498 R HA 0.608 4.948 4.340 0.000 0.000 0.269 498 R C -1.955 174.400 176.300 0.092 0.000 1.037 498 R CA -0.508 55.682 56.100 0.151 0.000 0.894 498 R CB 1.003 31.353 30.300 0.084 0.000 1.238 498 R HN 0.626 nan 8.270 nan 0.000 0.459 499 I N 4.626 125.230 120.570 0.057 0.000 2.499 499 I HA 0.405 4.575 4.170 0.000 0.000 0.288 499 I C -0.935 175.171 176.117 -0.018 0.000 1.048 499 I CA -0.752 60.541 61.300 -0.011 0.000 1.062 499 I CB 2.129 40.157 38.000 0.046 0.000 1.238 499 I HN 0.463 nan 8.210 nan 0.000 0.426 500 I N 6.050 126.579 120.570 -0.068 0.000 2.436 500 I HA 0.371 4.541 4.170 0.000 0.000 0.289 500 I C -0.991 175.116 176.117 -0.016 0.000 1.010 500 I CA -0.265 61.049 61.300 0.023 0.000 1.098 500 I CB 1.592 39.601 38.000 0.016 0.000 1.266 500 I HN 0.267 nan 8.210 nan 0.000 0.434 501 F N 5.411 125.452 119.950 0.152 0.000 2.411 501 F HA 0.577 5.104 4.527 0.000 0.000 0.352 501 F C 0.364 176.269 175.800 0.175 0.000 1.123 501 F CA -0.419 57.668 58.000 0.144 0.000 1.044 501 F CB 1.157 40.193 39.000 0.059 0.000 1.135 501 F HN 0.216 nan 8.300 nan 0.000 0.461 502 R N 3.653 124.375 120.500 0.370 0.000 2.476 502 R HA 0.451 4.791 4.340 0.000 0.000 0.305 502 R C -1.567 174.876 176.300 0.239 0.000 0.965 502 R CA -1.125 55.162 56.100 0.311 0.000 0.867 502 R CB 2.117 32.656 30.300 0.399 0.000 1.176 502 R HN 0.438 nan 8.270 nan 0.000 0.447 503 L N 3.354 124.687 121.223 0.185 0.000 2.314 503 L HA 0.205 4.545 4.340 0.000 0.000 0.275 503 L C -0.108 176.832 176.870 0.116 0.000 1.068 503 L CA -0.029 54.894 54.840 0.139 0.000 0.894 503 L CB 1.041 43.163 42.059 0.105 0.000 1.275 503 L HN 0.561 nan 8.230 nan 0.000 0.432 504 S N 2.078 117.850 115.700 0.121 0.000 3.869 504 S HA 0.592 5.062 4.470 0.000 0.000 0.241 504 S C 0.557 175.207 174.600 0.083 0.000 1.363 504 S CA -0.446 57.817 58.200 0.104 0.000 0.894 504 S CB -0.043 63.227 63.200 0.115 0.000 1.519 504 S HN 0.648 nan 8.310 nan 0.000 0.470 505 G N 1.413 110.255 108.800 0.070 0.000 2.502 505 G HA2 0.616 4.576 3.960 0.000 0.000 0.305 505 G HA3 0.616 4.576 3.960 0.000 0.000 0.305 505 G C -0.299 174.628 174.900 0.045 0.000 1.190 505 G CA -0.740 44.393 45.100 0.055 0.000 0.933 505 G HN 0.659 nan 8.290 nan 0.000 0.503 506 T N -2.314 112.262 114.554 0.037 0.000 2.840 506 T HA 0.533 4.883 4.350 0.000 0.000 0.287 506 T C 0.489 175.202 174.700 0.023 0.000 0.991 506 T CA -0.168 61.949 62.100 0.030 0.000 0.964 506 T CB 1.712 70.597 68.868 0.028 0.000 0.954 506 T HN 0.812 nan 8.240 nan 0.000 0.438 507 G N 1.356 110.168 108.800 0.020 0.000 3.581 507 G HA2 0.456 4.416 3.960 0.000 0.000 0.255 507 G HA3 0.456 4.416 3.960 0.000 0.000 0.255 507 G C 0.368 175.277 174.900 0.014 0.000 1.121 507 G CA -0.495 44.615 45.100 0.017 0.000 1.739 507 G HN 0.742 nan 8.290 nan 0.000 0.646 508 S N -1.082 114.626 115.700 0.014 0.000 3.050 508 S HA 0.314 4.785 4.470 0.000 0.000 0.261 508 S C 1.657 176.265 174.600 0.012 0.000 1.057 508 S CA 0.613 58.820 58.200 0.012 0.000 1.012 508 S CB 0.263 63.469 63.200 0.010 0.000 0.919 508 S HN 0.583 nan 8.310 nan 0.000 0.429 509 A N 0.496 123.325 122.820 0.016 0.000 1.895 509 A HA 0.794 5.114 4.320 0.000 0.000 0.198 509 A C 0.926 178.521 177.584 0.018 0.000 1.709 509 A CA 0.969 53.015 52.037 0.016 0.000 1.194 509 A CB 0.359 19.369 19.000 0.017 0.000 1.260 509 A HN 0.770 nan 8.150 nan 0.000 0.441 510 G N -1.096 107.717 108.800 0.022 0.000 2.593 510 G HA2 0.610 4.570 3.960 0.000 0.000 0.103 510 G HA3 0.610 4.570 3.960 0.000 0.000 0.103 510 G C -1.197 173.721 174.900 0.030 0.000 1.103 510 G CA 0.362 45.477 45.100 0.024 0.000 1.109 510 G HN 1.625 nan 8.290 nan 0.000 0.516 511 A N -0.445 122.397 122.820 0.037 0.000 2.480 511 A HA 0.718 5.038 4.320 0.000 0.000 0.289 511 A C -0.615 177.006 177.584 0.062 0.000 1.044 511 A CA 0.008 52.072 52.037 0.046 0.000 0.761 511 A CB 1.236 20.259 19.000 0.038 0.000 1.289 511 A HN 1.022 nan 8.150 nan 0.000 0.401 512 T N 3.213 117.812 114.554 0.075 0.000 2.771 512 T HA 0.490 4.840 4.350 0.000 0.000 0.291 512 T C 0.182 174.953 174.700 0.119 0.000 0.954 512 T CA 0.217 62.375 62.100 0.097 0.000 1.045 512 T CB 0.097 69.020 68.868 0.092 0.000 0.917 512 T HN 0.427 nan 8.240 nan 0.000 0.484 513 I N 4.087 124.749 120.570 0.153 0.000 2.325 513 I HA 0.367 4.537 4.170 0.000 0.000 0.291 513 I C 0.679 176.926 176.117 0.217 0.000 1.019 513 I CA -0.433 60.981 61.300 0.191 0.000 1.302 513 I CB 0.627 38.725 38.000 0.164 0.000 1.401 513 I HN 0.312 nan 8.210 nan 0.000 0.485 514 R N 5.923 126.503 120.500 0.134 0.000 2.337 514 R HA 0.470 4.810 4.340 0.000 0.000 0.319 514 R C -1.239 174.917 176.300 -0.240 0.000 0.954 514 R CA -0.971 55.074 56.100 -0.092 0.000 0.840 514 R CB 2.016 32.206 30.300 -0.183 0.000 1.164 514 R HN 0.412 nan 8.270 nan 0.000 0.472 515 L N 4.794 125.857 121.223 -0.266 0.000 2.264 515 L HA 0.354 4.694 4.340 0.000 0.000 0.287 515 L C -1.426 175.166 176.870 -0.464 0.000 1.039 515 L CA -0.460 54.142 54.840 -0.396 0.000 0.829 515 L CB 0.264 42.216 42.059 -0.178 0.000 1.211 515 L HN 0.438 nan 8.230 nan 0.000 0.427 516 Y N 5.861 125.973 120.300 -0.313 0.000 2.328 516 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 516 Y C 0.014 175.638 175.900 -0.460 0.000 1.008 516 Y CA -1.095 56.785 58.100 -0.368 0.000 1.129 516 Y CB 1.113 39.499 38.460 -0.124 0.000 1.185 516 Y HN 0.271 nan 8.280 nan 0.000 0.476 517 I N 3.426 123.688 120.570 -0.514 0.000 2.410 517 I HA 0.175 4.345 4.170 0.000 0.000 0.286 517 I C -0.891 175.014 176.117 -0.353 0.000 1.009 517 I CA -0.771 60.299 61.300 -0.383 0.000 1.111 517 I CB 1.464 39.225 38.000 -0.399 0.000 1.262 517 I HN 0.636 nan 8.210 nan 0.000 0.443 518 D N 5.309 125.665 120.400 -0.073 0.000 2.441 518 D HA 0.351 4.991 4.640 0.000 0.000 0.231 518 D C -0.443 175.951 176.300 0.156 0.000 1.073 518 D CA -0.182 53.909 54.000 0.152 0.000 0.850 518 D CB 1.136 42.110 40.800 0.290 0.000 1.062 518 D HN 0.489 nan 8.370 nan 0.000 0.524 519 S N 3.473 119.285 115.700 0.186 0.000 2.530 519 S HA 0.340 4.810 4.470 0.000 0.000 0.322 519 S C -0.493 174.304 174.600 0.328 0.000 1.085 519 S CA -0.922 57.409 58.200 0.218 0.000 1.096 519 S CB 0.592 63.865 63.200 0.123 0.000 0.988 519 S HN 0.387 nan 8.310 nan 0.000 0.466 520 Y N 2.244 122.660 120.300 0.192 0.000 2.346 520 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 520 Y C 0.204 176.219 175.900 0.191 0.000 1.178 520 Y CA 0.155 58.361 58.100 0.176 0.000 1.331 520 Y CB 0.919 39.461 38.460 0.138 0.000 1.253 520 Y HN 0.866 nan 8.280 nan 0.000 0.529 521 E N 3.434 123.210 120.200 -0.707 0.000 2.314 521 E HA 0.312 4.662 4.350 0.000 0.000 0.272 521 E C -0.804 175.321 176.600 -0.793 0.000 0.884 521 E CA -0.575 55.542 56.400 -0.472 0.000 0.753 521 E CB 1.858 31.580 29.700 0.036 0.000 1.213 521 E HN 0.465 nan 8.360 nan 0.000 0.432 522 K N 1.889 122.054 120.400 -0.392 0.000 2.435 522 K HA 0.204 4.525 4.320 0.000 0.000 0.199 522 K C -0.539 176.001 176.600 -0.101 0.000 1.153 522 K CA 0.031 56.195 56.287 -0.205 0.000 0.974 522 K CB 0.398 32.891 32.500 -0.011 0.000 0.997 522 K HN 0.507 nan 8.250 nan 0.000 0.547 523 D N 0.663 121.018 120.400 -0.076 0.000 2.401 523 D HA -0.051 4.589 4.640 0.000 0.000 0.254 523 D C 0.974 177.247 176.300 -0.044 0.000 1.192 523 D CA 0.258 54.227 54.000 -0.052 0.000 0.885 523 D CB 0.693 41.476 40.800 -0.029 0.000 1.147 523 D HN 0.148 nan 8.370 nan 0.000 0.478 524 N N 3.909 122.543 118.700 -0.111 0.000 2.132 524 N HA -0.289 4.451 4.740 0.000 0.000 0.191 524 N C 1.366 176.913 175.510 0.061 0.000 1.015 524 N CA 2.321 55.252 53.050 -0.198 0.000 0.864 524 N CB -0.115 38.231 38.487 -0.234 0.000 1.006 524 N HN 0.441 nan 8.380 nan 0.000 0.430 525 A N 0.089 122.938 122.820 0.049 0.000 1.861 525 A HA 0.049 4.369 4.320 0.000 0.000 0.212 525 A C 2.096 179.736 177.584 0.094 0.000 1.199 525 A CA 1.020 53.105 52.037 0.080 0.000 0.613 525 A CB -0.298 18.726 19.000 0.041 0.000 0.846 525 A HN 0.326 nan 8.150 nan 0.000 0.446 526 K N -0.329 120.112 120.400 0.067 0.000 2.365 526 K HA 0.099 4.419 4.320 0.000 0.000 0.199 526 K C 1.590 178.296 176.600 0.176 0.000 1.045 526 K CA 0.607 56.939 56.287 0.075 0.000 0.962 526 K CB -0.271 32.241 32.500 0.019 0.000 0.759 526 K HN 0.492 nan 8.250 nan 0.000 0.469 527 I N 1.781 122.462 120.570 0.184 0.000 2.236 527 I HA -0.340 3.831 4.170 0.000 0.000 0.249 527 I C 1.635 177.829 176.117 0.128 0.000 1.102 527 I CA 1.257 62.651 61.300 0.156 0.000 1.365 527 I CB -0.099 38.021 38.000 0.199 0.000 1.051 527 I HN 0.270 nan 8.210 nan 0.000 0.420 528 N N 0.034 118.856 118.700 0.204 0.000 2.280 528 N HA 0.007 4.747 4.740 0.000 0.000 0.192 528 N C 0.375 176.011 175.510 0.211 0.000 1.109 528 N CA 0.051 53.227 53.050 0.210 0.000 0.855 528 N CB 0.341 38.964 38.487 0.227 0.000 0.974 528 N HN 0.302 nan 8.380 nan 0.000 0.482 529 Q N 1.222 121.140 119.800 0.196 0.000 2.394 529 Q HA 0.045 4.386 4.340 0.000 0.000 0.248 529 Q C -0.488 175.605 176.000 0.155 0.000 0.992 529 Q CA -0.042 55.838 55.803 0.128 0.000 0.888 529 Q CB 0.517 29.281 28.738 0.043 0.000 1.257 529 Q HN 0.121 nan 8.270 nan 0.000 0.462 530 D N 2.074 122.534 120.400 0.099 0.000 2.571 530 D HA -0.071 4.569 4.640 0.000 0.000 0.231 530 D C -1.747 174.577 176.300 0.039 0.000 1.133 530 D CA -0.700 53.360 54.000 0.101 0.000 0.862 530 D CB 0.809 41.644 40.800 0.059 0.000 1.179 530 D HN 0.270 nan 8.370 nan 0.000 0.474 531 P HA -0.169 nan 4.420 nan 0.000 0.216 531 P C 1.108 178.387 177.300 -0.035 0.000 1.150 531 P CA 1.096 64.274 63.100 0.131 0.000 0.837 531 P CB 0.162 32.021 31.700 0.264 0.000 0.786 532 Q N -0.817 118.976 119.800 -0.012 0.000 2.119 532 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 532 Q C 2.185 178.143 176.000 -0.070 0.000 0.972 532 Q CA 1.071 56.854 55.803 -0.033 0.000 0.847 532 Q CB -1.249 27.492 28.738 0.005 0.000 0.903 532 Q HN 0.172 nan 8.270 nan 0.000 0.433 533 V N 1.017 120.882 119.914 -0.080 0.000 2.229 533 V HA -0.253 3.867 4.120 0.000 0.000 0.243 533 V C 2.364 178.354 176.094 -0.173 0.000 1.042 533 V CA 1.539 63.780 62.300 -0.099 0.000 1.000 533 V CB -0.499 31.276 31.823 -0.079 0.000 0.637 533 V HN 0.325 nan 8.190 nan 0.000 0.446 534 M N -0.804 118.613 119.600 -0.305 0.000 2.202 534 M HA -0.153 4.327 4.480 0.000 0.000 0.262 534 M C 2.046 178.127 176.300 -0.365 0.000 1.063 534 M CA 1.855 56.869 55.300 -0.476 0.000 1.097 534 M CB -1.013 30.919 32.600 -1.114 0.000 1.382 534 M HN 0.288 nan 8.290 nan 0.000 0.413 535 L N -0.901 120.149 121.223 -0.288 0.000 2.509 535 L HA 0.050 4.391 4.340 0.000 0.000 0.222 535 L C 2.572 179.348 176.870 -0.157 0.000 1.123 535 L CA 0.087 54.806 54.840 -0.203 0.000 0.856 535 L CB -0.637 41.310 42.059 -0.187 0.000 0.985 535 L HN 0.197 nan 8.230 nan 0.000 0.456 536 A N 1.328 124.076 122.820 -0.121 0.000 1.915 536 A HA -0.200 4.121 4.320 0.000 0.000 0.220 536 A C -0.093 177.453 177.584 -0.063 0.000 1.198 536 A CA 2.065 54.058 52.037 -0.074 0.000 0.647 536 A CB -1.806 17.163 19.000 -0.052 0.000 0.825 536 A HN 0.267 nan 8.150 nan 0.000 0.456 537 P HA -0.150 nan 4.420 nan 0.000 0.214 537 P C 1.509 178.746 177.300 -0.105 0.000 1.163 537 P CA 0.995 64.090 63.100 -0.008 0.000 0.889 537 P CB -0.160 31.602 31.700 0.103 0.000 0.790 538 L N -1.551 119.535 121.223 -0.228 0.000 2.141 538 L HA -0.127 4.213 4.340 0.000 0.000 0.209 538 L C 2.345 179.076 176.870 -0.230 0.000 1.094 538 L CA 1.106 55.716 54.840 -0.383 0.000 0.763 538 L CB -0.608 41.177 42.059 -0.457 0.000 0.908 538 L HN -0.046 nan 8.230 nan 0.000 0.437 539 I N -0.717 119.753 120.570 -0.167 0.000 2.286 539 I HA -0.247 3.923 4.170 0.000 0.000 0.245 539 I C 2.710 178.817 176.117 -0.016 0.000 1.104 539 I CA 1.393 62.629 61.300 -0.107 0.000 1.397 539 I CB -0.300 37.650 38.000 -0.084 0.000 1.072 539 I HN 0.308 nan 8.210 nan 0.000 0.417 540 S N 1.321 117.009 115.700 -0.020 0.000 2.368 540 S HA -0.107 4.363 4.470 0.000 0.000 0.224 540 S C 2.023 176.622 174.600 -0.002 0.000 1.029 540 S CA 0.865 59.071 58.200 0.010 0.000 0.988 540 S CB -0.837 62.369 63.200 0.010 0.000 0.838 540 S HN 0.370 nan 8.310 nan 0.000 0.462 541 I N 2.510 123.042 120.570 -0.063 0.000 2.226 541 I HA -0.181 3.989 4.170 0.000 0.000 0.245 541 I C 3.064 179.142 176.117 -0.067 0.000 1.100 541 I CA 1.162 62.396 61.300 -0.109 0.000 1.374 541 I CB -0.699 37.127 38.000 -0.290 0.000 1.057 541 I HN 0.408 nan 8.210 nan 0.000 0.413 542 A N 0.545 123.354 122.820 -0.019 0.000 1.940 542 A HA -0.191 4.129 4.320 0.000 0.000 0.219 542 A C 2.139 179.853 177.584 0.217 0.000 1.176 542 A CA 1.577 53.700 52.037 0.142 0.000 0.631 542 A CB -0.599 18.459 19.000 0.096 0.000 0.814 542 A HN 0.309 nan 8.150 nan 0.000 0.446 543 L N -0.700 120.604 121.223 0.135 0.000 2.179 543 L HA 0.006 4.346 4.340 0.000 0.000 0.208 543 L C 2.285 179.189 176.870 0.056 0.000 1.096 543 L CA 2.070 56.974 54.840 0.106 0.000 0.779 543 L CB -0.568 41.551 42.059 0.099 0.000 0.922 543 L HN 0.409 nan 8.230 nan 0.000 0.443 544 K N -0.804 119.629 120.400 0.055 0.000 2.155 544 K HA -0.045 4.275 4.320 0.000 0.000 0.203 544 K C 1.765 178.409 176.600 0.074 0.000 1.052 544 K CA 1.316 57.641 56.287 0.062 0.000 0.948 544 K CB -0.160 32.389 32.500 0.082 0.000 0.728 544 K HN 0.127 nan 8.250 nan 0.000 0.448 545 V N 0.522 120.475 119.914 0.064 0.000 2.500 545 V HA -0.111 4.009 4.120 0.000 0.000 0.243 545 V C 2.176 178.250 176.094 -0.033 0.000 1.039 545 V CA 1.587 63.932 62.300 0.076 0.000 1.053 545 V CB -0.242 31.630 31.823 0.081 0.000 0.695 545 V HN 0.527 nan 8.190 nan 0.000 0.463 546 S N -0.815 114.826 115.700 -0.098 0.000 2.428 546 S HA -0.197 4.273 4.470 0.000 0.000 0.230 546 S C 1.112 175.599 174.600 -0.188 0.000 1.014 546 S CA 0.565 58.591 58.200 -0.290 0.000 0.957 546 S CB -0.305 62.589 63.200 -0.510 0.000 0.784 546 S HN 0.584 nan 8.310 nan 0.000 0.499 547 Q N -0.267 119.480 119.800 -0.087 0.000 2.475 547 Q HA -0.191 4.149 4.340 0.000 0.000 0.280 547 Q C 0.620 176.568 176.000 -0.087 0.000 1.234 547 Q CA 0.821 56.587 55.803 -0.062 0.000 0.873 547 Q CB -2.459 26.245 28.738 -0.055 0.000 1.256 547 Q HN 0.692 nan 8.270 nan 0.000 0.475 548 L N 0.097 121.260 121.223 -0.101 0.000 1.989 548 L HA -0.226 4.114 4.340 0.000 0.000 0.211 548 L C 2.437 179.243 176.870 -0.107 0.000 1.071 548 L CA 2.031 56.788 54.840 -0.138 0.000 0.749 548 L CB -0.142 41.811 42.059 -0.176 0.000 0.890 548 L HN 0.341 nan 8.230 nan 0.000 0.431 549 Q N -0.325 119.436 119.800 -0.064 0.000 2.234 549 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 549 Q C 1.887 177.867 176.000 -0.032 0.000 0.980 549 Q CA 1.822 57.603 55.803 -0.036 0.000 0.869 549 Q CB 0.154 28.888 28.738 -0.007 0.000 0.912 549 Q HN 0.622 nan 8.270 nan 0.000 0.436 550 E N -0.371 119.807 120.200 -0.037 0.000 2.014 550 E HA -0.044 4.306 4.350 0.000 0.000 0.190 550 E C 1.906 178.482 176.600 -0.040 0.000 0.980 550 E CA 0.906 57.287 56.400 -0.032 0.000 0.807 550 E CB -0.093 29.589 29.700 -0.030 0.000 0.770 550 E HN 0.180 nan 8.360 nan 0.000 0.451 551 R N 0.038 120.505 120.500 -0.056 0.000 2.276 551 R HA 0.035 4.375 4.340 0.000 0.000 0.203 551 R C 1.380 177.647 176.300 -0.055 0.000 1.017 551 R CA 1.552 57.619 56.100 -0.056 0.000 1.010 551 R CB 0.052 30.309 30.300 -0.071 0.000 0.900 551 R HN 0.314 nan 8.270 nan 0.000 0.469 552 T N -5.496 109.021 114.554 -0.062 0.000 3.016 552 T HA 0.259 4.609 4.350 0.000 0.000 0.271 552 T C 1.425 176.102 174.700 -0.038 0.000 0.968 552 T CA 0.454 62.520 62.100 -0.056 0.000 0.891 552 T CB 1.099 69.916 68.868 -0.085 0.000 1.149 552 T HN 0.254 nan 8.240 nan 0.000 0.524 553 G N 2.703 111.482 108.800 -0.035 0.000 2.507 553 G HA2 -0.336 3.624 3.960 0.000 0.000 0.240 553 G HA3 -0.336 3.624 3.960 0.000 0.000 0.240 553 G C 0.344 175.239 174.900 -0.008 0.000 1.119 553 G CA 0.106 45.195 45.100 -0.018 0.000 0.664 553 G HN 0.746 nan 8.290 nan 0.000 0.516 554 R N 1.803 122.301 120.500 -0.003 0.000 2.486 554 R HA 0.299 4.639 4.340 0.000 0.000 0.303 554 R C 2.016 178.351 176.300 0.059 0.000 0.958 554 R CA 0.774 56.898 56.100 0.040 0.000 1.077 554 R CB 0.370 30.726 30.300 0.094 0.000 0.921 554 R HN 0.654 nan 8.270 nan 0.000 0.406 555 T N 0.080 114.671 114.554 0.060 0.000 2.781 555 T HA 0.060 4.410 4.350 0.000 0.000 0.252 555 T C 1.000 175.750 174.700 0.083 0.000 1.039 555 T CA 0.420 62.554 62.100 0.056 0.000 1.147 555 T CB 0.211 69.093 68.868 0.023 0.000 0.865 555 T HN 0.563 nan 8.240 nan 0.000 0.423 556 A N 3.293 126.133 122.820 0.034 0.000 2.295 556 A HA 0.705 5.025 4.320 0.000 0.000 0.318 556 A C -2.414 175.062 177.584 -0.180 0.000 1.134 556 A CA -2.035 49.956 52.037 -0.077 0.000 0.827 556 A CB 0.426 19.358 19.000 -0.113 0.000 1.136 556 A HN 0.432 nan 8.150 nan 0.000 0.493 557 P HA 0.195 nan 4.420 nan 0.000 0.274 557 P C 0.449 177.393 177.300 -0.593 0.000 1.231 557 P CA -0.069 62.413 63.100 -1.030 0.000 0.790 557 P CB 0.931 31.747 31.700 -1.474 0.000 0.951 558 T N 0.353 114.606 114.554 -0.501 0.000 2.701 558 T HA 0.017 4.367 4.350 0.000 0.000 0.263 558 T C 0.902 175.452 174.700 -0.250 0.000 1.040 558 T CA 1.111 63.051 62.100 -0.266 0.000 1.147 558 T CB -0.145 68.626 68.868 -0.161 0.000 0.865 558 T HN 0.287 nan 8.240 nan 0.000 0.426 559 V N 1.085 120.841 119.914 -0.264 0.000 2.823 559 V HA 0.531 4.651 4.120 0.000 0.000 0.312 559 V C -0.672 175.317 176.094 -0.175 0.000 1.072 559 V CA -1.084 61.106 62.300 -0.183 0.000 0.937 559 V CB 2.308 34.074 31.823 -0.095 0.000 1.013 559 V HN 0.250 nan 8.190 nan 0.000 0.430 560 I N 2.624 123.129 120.570 -0.108 0.000 2.406 560 I HA 0.636 4.807 4.170 0.000 0.000 0.290 560 I C 0.019 176.147 176.117 0.018 0.000 0.999 560 I CA 0.015 61.317 61.300 0.004 0.000 1.124 560 I CB 2.225 40.226 38.000 0.001 0.000 1.289 560 I HN 0.685 nan 8.210 nan 0.000 0.441 561 T N 0.000 114.602 114.554 0.080 0.000 3.816 561 T HA 0.000 4.350 4.350 0.000 0.000 0.228 561 T CA 0.000 62.178 62.100 0.130 0.000 1.349 561 T CB 0.000 69.018 68.868 0.250 0.000 0.612 561 T HN 0.000 nan 8.240 nan 0.000 0.658