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 1ef9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYQYVNVVT INKVAVIEFN YGRKLNALSK VFIDDLMQAL SDLNRPEIRC DATA SEQUENCE IILRAPSGSK VFSAGHDIHE LPSGGRDPLS YDDPLRQITR MIQKFPKPII DATA SEQUENCE SMVEGSVWGG AFEMIMSSDL IIAASTSTFS MTPVNLGVPY NLVGIHNLTR DATA SEQUENCE DAGFHIVKEL IFTASPITAQ RALAVGILNH VVEVEELEDF TLQMAHHISE DATA SEQUENCE KAPLAIAVIK EELRVLGEAH TMNSDEFERI QGMRRAVYDS EDYQEGMNAF DATA SEQUENCE LEKRKPNFVG H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.094 176.300 -0.343 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.248 0.000 0.988 1 M CB 0.000 32.356 32.600 -0.406 0.000 1.302 2 S N 0.047 115.390 115.700 -0.595 0.000 2.571 2 S HA 0.775 5.241 4.470 -0.005 0.000 0.284 2 S C -2.123 172.105 174.600 -0.620 0.000 1.128 2 S CA -0.390 57.552 58.200 -0.430 0.000 0.970 2 S CB 1.347 64.420 63.200 -0.211 0.000 1.039 2 S HN 0.408 nan 8.310 nan 0.000 0.485 3 Y N 1.215 121.509 120.300 -0.010 0.000 2.536 3 Y HA 0.378 4.925 4.550 -0.005 0.000 0.347 3 Y C 1.295 177.161 175.900 -0.057 0.000 1.000 3 Y CA -0.938 57.151 58.100 -0.018 0.000 1.051 3 Y CB 1.382 39.855 38.460 0.021 0.000 1.259 3 Y HN 0.679 nan 8.280 nan 0.000 0.468 4 Q N 0.560 120.364 119.800 0.006 0.000 2.020 4 Q HA -0.137 4.200 4.340 -0.005 0.000 0.198 4 Q C 0.457 176.320 176.000 -0.228 0.000 0.974 4 Q CA 1.897 57.562 55.803 -0.231 0.000 0.829 4 Q CB -0.135 28.270 28.738 -0.554 0.000 0.894 4 Q HN 0.843 nan 8.270 nan 0.000 0.433 5 Y N 0.064 120.399 120.300 0.058 0.000 2.490 5 Y HA 0.168 4.715 4.550 -0.005 0.000 0.285 5 Y C 0.753 176.721 175.900 0.113 0.000 1.117 5 Y CA -0.046 58.054 58.100 0.000 0.000 1.262 5 Y CB 0.511 38.907 38.460 -0.108 0.000 1.043 5 Y HN 0.006 nan 8.280 nan 0.000 0.553 6 V N -1.215 118.870 119.914 0.284 0.000 3.103 6 V HA 0.457 4.574 4.120 -0.005 0.000 0.318 6 V C -0.598 175.623 176.094 0.211 0.000 1.114 6 V CA -1.381 61.072 62.300 0.254 0.000 1.020 6 V CB 2.208 34.142 31.823 0.186 0.000 1.085 6 V HN 0.059 nan 8.190 nan 0.000 0.446 7 N N 0.075 118.872 118.700 0.163 0.000 2.609 7 N HA 0.526 5.262 4.740 -0.005 0.000 0.268 7 N C -1.200 174.371 175.510 0.101 0.000 1.106 7 N CA -0.317 52.812 53.050 0.133 0.000 0.823 7 N CB 2.021 40.562 38.487 0.090 0.000 1.263 7 N HN 0.518 nan 8.380 nan 0.000 0.533 8 V N 2.063 122.063 119.914 0.144 0.000 2.732 8 V HA 0.450 4.567 4.120 -0.005 0.000 0.297 8 V C 0.212 176.353 176.094 0.079 0.000 1.060 8 V CA -0.215 62.148 62.300 0.105 0.000 1.038 8 V CB 1.598 33.514 31.823 0.154 0.000 1.003 8 V HN 0.209 nan 8.190 nan 0.000 0.481 9 V N 2.671 122.618 119.914 0.054 0.000 2.777 9 V HA 0.442 4.559 4.120 -0.005 0.000 0.306 9 V C -0.354 175.766 176.094 0.044 0.000 1.112 9 V CA -0.550 61.778 62.300 0.046 0.000 0.917 9 V CB 2.581 34.424 31.823 0.033 0.000 1.018 9 V HN 0.942 nan 8.190 nan 0.000 0.426 10 T N 5.435 120.019 114.554 0.049 0.000 2.797 10 T HA 0.746 5.093 4.350 -0.005 0.000 0.279 10 T C -0.383 174.354 174.700 0.061 0.000 0.991 10 T CA -0.251 61.881 62.100 0.054 0.000 0.979 10 T CB 1.322 70.224 68.868 0.057 0.000 0.943 10 T HN 0.453 nan 8.240 nan 0.000 0.444 11 I N 3.548 124.168 120.570 0.083 0.000 2.521 11 I HA 0.303 4.470 4.170 -0.005 0.000 0.277 11 I C 0.709 176.936 176.117 0.184 0.000 1.054 11 I CA -0.465 60.911 61.300 0.127 0.000 1.117 11 I CB 0.502 38.601 38.000 0.166 0.000 1.217 11 I HN 0.884 nan 8.210 nan 0.000 0.469 12 N N 4.346 123.111 118.700 0.109 0.000 1.298 12 N HA -0.252 4.485 4.740 -0.005 0.000 0.150 12 N C 0.251 175.818 175.510 0.096 0.000 0.831 12 N CA 1.767 54.871 53.050 0.089 0.000 0.997 12 N CB -0.242 38.286 38.487 0.069 0.000 1.257 12 N HN 0.632 nan 8.380 nan 0.000 0.511 13 K N 0.739 121.210 120.400 0.117 0.000 2.440 13 K HA 0.335 4.652 4.320 -0.005 0.000 0.206 13 K C -0.633 176.018 176.600 0.085 0.000 1.025 13 K CA 0.044 56.383 56.287 0.087 0.000 1.135 13 K CB 1.221 33.761 32.500 0.067 0.000 0.856 13 K HN 0.132 nan 8.250 nan 0.000 0.502 14 V N 2.135 122.104 119.914 0.091 0.000 2.328 14 V HA 0.383 4.500 4.120 -0.005 0.000 0.278 14 V C -0.045 176.064 176.094 0.025 0.000 1.021 14 V CA -0.868 61.447 62.300 0.025 0.000 0.838 14 V CB 1.041 32.810 31.823 -0.089 0.000 0.999 14 V HN 0.338 nan 8.190 nan 0.000 0.447 15 A N 5.063 127.900 122.820 0.029 0.000 2.306 15 A HA 0.818 5.135 4.320 -0.005 0.000 0.314 15 A C -0.602 176.984 177.584 0.003 0.000 1.164 15 A CA -0.478 51.577 52.037 0.030 0.000 0.822 15 A CB 1.350 20.380 19.000 0.049 0.000 1.130 15 A HN 0.641 nan 8.150 nan 0.000 0.496 16 V N 4.421 124.335 119.914 0.000 0.000 2.380 16 V HA 0.259 4.375 4.120 -0.005 0.000 0.286 16 V C -0.384 175.692 176.094 -0.030 0.000 1.015 16 V CA -0.130 62.157 62.300 -0.022 0.000 0.834 16 V CB 1.136 32.945 31.823 -0.023 0.000 1.009 16 V HN 0.763 nan 8.190 nan 0.000 0.428 17 I N 4.193 124.727 120.570 -0.059 0.000 2.352 17 I HA 0.379 4.545 4.170 -0.005 0.000 0.290 17 I C 0.335 176.365 176.117 -0.146 0.000 1.036 17 I CA -0.017 61.241 61.300 -0.070 0.000 1.336 17 I CB 1.031 38.983 38.000 -0.078 0.000 1.407 17 I HN 0.609 nan 8.210 nan 0.000 0.497 18 E N 6.261 126.409 120.200 -0.088 0.000 2.165 18 E HA 0.363 4.710 4.350 -0.005 0.000 0.266 18 E C -1.164 175.443 176.600 0.012 0.000 0.889 18 E CA -0.897 55.416 56.400 -0.145 0.000 0.756 18 E CB 1.092 30.761 29.700 -0.052 0.000 1.131 18 E HN 0.239 nan 8.360 nan 0.000 0.411 19 F N 2.801 122.786 119.950 0.058 0.000 2.578 19 F HA 0.083 4.607 4.527 -0.005 0.000 0.381 19 F C 1.245 177.061 175.800 0.027 0.000 1.069 19 F CA -0.449 57.611 58.000 0.100 0.000 1.231 19 F CB 0.108 39.148 39.000 0.066 0.000 1.086 19 F HN 0.376 nan 8.300 nan 0.000 0.564 20 N N 2.183 121.021 118.700 0.229 0.000 2.610 20 N HA 0.026 4.763 4.740 -0.005 0.000 0.309 20 N C -0.653 174.933 175.510 0.128 0.000 1.536 20 N CA -0.014 53.122 53.050 0.142 0.000 0.954 20 N CB -0.377 38.195 38.487 0.143 0.000 1.310 20 N HN 0.485 nan 8.380 nan 0.000 0.502 21 Y N -0.514 119.672 120.300 -0.191 0.000 2.713 21 Y HA 0.410 4.956 4.550 -0.005 0.000 0.269 21 Y C 1.668 177.445 175.900 -0.205 0.000 1.106 21 Y CA -1.045 56.865 58.100 -0.316 0.000 1.174 21 Y CB 0.064 38.034 38.460 -0.817 0.000 1.186 21 Y HN 0.211 nan 8.280 nan 0.000 0.555 22 G N 1.305 110.113 108.800 0.013 0.000 2.547 22 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.221 22 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.221 22 G C 1.878 176.715 174.900 -0.105 0.000 1.140 22 G CA 1.356 46.435 45.100 -0.035 0.000 0.760 22 G HN 0.557 nan 8.290 nan 0.000 0.583 23 R N 0.010 120.446 120.500 -0.107 0.000 2.103 23 R HA -0.043 4.294 4.340 -0.005 0.000 0.242 23 R C 1.300 177.426 176.300 -0.289 0.000 1.142 23 R CA 1.563 57.572 56.100 -0.152 0.000 0.960 23 R CB -0.273 29.980 30.300 -0.078 0.000 0.858 23 R HN 0.152 nan 8.270 nan 0.000 0.439 24 K N 1.005 121.053 120.400 -0.587 0.000 2.577 24 K HA 0.199 4.516 4.320 -0.005 0.000 0.210 24 K C 0.509 176.840 176.600 -0.449 0.000 1.048 24 K CA -0.117 55.774 56.287 -0.660 0.000 1.188 24 K CB 0.275 32.039 32.500 -1.227 0.000 0.910 24 K HN 0.294 nan 8.250 nan 0.000 0.483 25 L N 0.224 121.276 121.223 -0.286 0.000 4.555 25 L HA -0.412 3.925 4.340 -0.005 0.000 0.431 25 L C -0.904 175.887 176.870 -0.132 0.000 1.136 25 L CA 0.856 55.607 54.840 -0.148 0.000 0.972 25 L CB -1.747 40.257 42.059 -0.092 0.000 1.999 25 L HN 0.595 nan 8.230 nan 0.000 0.900 26 N N -2.748 115.808 118.700 -0.240 0.000 2.920 26 N HA -0.066 4.671 4.740 -0.005 0.000 0.247 26 N C 0.274 175.756 175.510 -0.047 0.000 1.123 26 N CA 0.409 53.324 53.050 -0.226 0.000 0.711 26 N CB -0.661 37.683 38.487 -0.238 0.000 1.065 26 N HN 0.587 nan 8.380 nan 0.000 0.554 27 A N 0.036 122.823 122.820 -0.056 0.000 2.406 27 A HA 0.443 4.760 4.320 -0.005 0.000 0.243 27 A C 0.586 178.338 177.584 0.280 0.000 1.082 27 A CA 0.013 52.093 52.037 0.072 0.000 0.786 27 A CB 0.307 19.306 19.000 -0.001 0.000 1.029 27 A HN 0.228 nan 8.150 nan 0.000 0.495 28 L N 2.614 123.954 121.223 0.195 0.000 2.391 28 L HA 0.189 4.525 4.340 -0.005 0.000 0.249 28 L C 0.415 177.375 176.870 0.150 0.000 1.308 28 L CA 0.772 55.696 54.840 0.140 0.000 1.209 28 L CB -0.977 41.000 42.059 -0.137 0.000 1.401 28 L HN 0.585 nan 8.230 nan 0.000 0.416 29 S N 0.058 115.910 115.700 0.253 0.000 2.646 29 S HA 0.292 4.759 4.470 -0.005 0.000 0.276 29 S C 1.285 175.915 174.600 0.051 0.000 1.222 29 S CA -0.940 57.354 58.200 0.156 0.000 1.014 29 S CB 1.834 65.142 63.200 0.180 0.000 0.991 29 S HN 0.415 nan 8.310 nan 0.000 0.533 30 K N 0.925 121.347 120.400 0.037 0.000 2.059 30 K HA -0.181 4.136 4.320 -0.005 0.000 0.212 30 K C 2.094 178.685 176.600 -0.016 0.000 1.050 30 K CA 2.099 58.389 56.287 0.005 0.000 0.927 30 K CB -0.792 31.722 32.500 0.024 0.000 0.714 30 K HN 0.652 nan 8.250 nan 0.000 0.447 31 V N -0.529 119.368 119.914 -0.027 0.000 2.282 31 V HA -0.248 3.868 4.120 -0.005 0.000 0.249 31 V C 2.166 178.239 176.094 -0.033 0.000 1.057 31 V CA 1.987 64.276 62.300 -0.018 0.000 1.032 31 V CB -1.061 30.771 31.823 0.015 0.000 0.645 31 V HN 0.256 nan 8.190 nan 0.000 0.447 32 F N 1.248 120.880 119.950 -0.530 0.000 2.031 32 F HA -0.041 4.483 4.527 -0.005 0.000 0.295 32 F C 2.235 177.902 175.800 -0.222 0.000 1.133 32 F CA 1.595 59.276 58.000 -0.532 0.000 1.188 32 F CB -0.887 37.719 39.000 -0.655 0.000 0.974 32 F HN 0.104 nan 8.300 nan 0.000 0.473 33 I N 1.354 121.730 120.570 -0.323 0.000 2.181 33 I HA -0.346 3.821 4.170 -0.005 0.000 0.247 33 I C 2.180 178.157 176.117 -0.234 0.000 1.081 33 I CA 1.648 62.710 61.300 -0.397 0.000 1.340 33 I CB -1.517 36.331 38.000 -0.253 0.000 1.036 33 I HN 0.181 nan 8.210 nan 0.000 0.417 34 D N 0.193 120.528 120.400 -0.109 0.000 2.117 34 D HA -0.174 4.463 4.640 -0.005 0.000 0.197 34 D C 1.935 178.211 176.300 -0.041 0.000 0.987 34 D CA 1.235 55.205 54.000 -0.050 0.000 0.829 34 D CB -0.267 40.537 40.800 0.007 0.000 0.961 34 D HN 0.302 nan 8.370 nan 0.000 0.460 35 D N -0.246 120.160 120.400 0.010 0.000 2.144 35 D HA -0.055 4.582 4.640 -0.005 0.000 0.200 35 D C 2.079 178.289 176.300 -0.149 0.000 0.978 35 D CA 0.239 54.249 54.000 0.017 0.000 0.833 35 D CB -0.157 40.761 40.800 0.197 0.000 0.961 35 D HN 0.123 nan 8.370 nan 0.000 0.470 36 L N -0.281 120.829 121.223 -0.188 0.000 2.191 36 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 36 L C 2.130 178.850 176.870 -0.251 0.000 1.103 36 L CA 0.778 55.467 54.840 -0.253 0.000 0.769 36 L CB -0.057 41.767 42.059 -0.392 0.000 0.908 36 L HN 0.139 nan 8.230 nan 0.000 0.438 37 M N -1.869 117.605 119.600 -0.210 0.000 2.388 37 M HA -0.145 4.332 4.480 -0.005 0.000 0.265 37 M C 2.040 178.257 176.300 -0.138 0.000 1.088 37 M CA 0.909 56.108 55.300 -0.167 0.000 1.134 37 M CB 0.088 32.614 32.600 -0.124 0.000 1.384 37 M HN 0.106 nan 8.290 nan 0.000 0.447 38 Q N 0.303 120.013 119.800 -0.150 0.000 2.187 38 Q HA 0.092 4.429 4.340 -0.005 0.000 0.199 38 Q C 1.906 177.765 176.000 -0.234 0.000 0.957 38 Q CA 1.707 57.450 55.803 -0.100 0.000 0.857 38 Q CB -0.233 28.505 28.738 0.000 0.000 0.929 38 Q HN 0.475 nan 8.270 nan 0.000 0.453 39 A N -0.357 122.149 122.820 -0.523 0.000 1.968 39 A HA -0.020 4.297 4.320 -0.005 0.000 0.217 39 A C 2.036 179.464 177.584 -0.259 0.000 1.169 39 A CA 0.711 52.356 52.037 -0.654 0.000 0.638 39 A CB -0.428 18.063 19.000 -0.847 0.000 0.812 39 A HN 0.379 nan 8.150 nan 0.000 0.446 40 L N -1.333 119.741 121.223 -0.248 0.000 2.007 40 L HA -0.117 4.220 4.340 -0.005 0.000 0.205 40 L C 2.844 179.689 176.870 -0.041 0.000 1.073 40 L CA 1.362 56.043 54.840 -0.266 0.000 0.744 40 L CB -0.633 41.138 42.059 -0.480 0.000 0.898 40 L HN 0.376 nan 8.230 nan 0.000 0.435 41 S N -0.247 115.451 115.700 -0.002 0.000 2.389 41 S HA -0.268 4.199 4.470 -0.005 0.000 0.231 41 S C 1.567 176.245 174.600 0.130 0.000 1.052 41 S CA 1.928 60.195 58.200 0.111 0.000 1.053 41 S CB -0.303 62.935 63.200 0.063 0.000 0.886 41 S HN 0.406 nan 8.310 nan 0.000 0.456 42 D N 0.828 121.288 120.400 0.101 0.000 2.084 42 D HA -0.023 4.614 4.640 -0.005 0.000 0.194 42 D C 1.587 177.970 176.300 0.140 0.000 0.990 42 D CA 0.819 54.901 54.000 0.137 0.000 0.826 42 D CB -0.395 40.538 40.800 0.222 0.000 0.971 42 D HN 0.350 nan 8.370 nan 0.000 0.453 43 L N 0.739 122.047 121.223 0.142 0.000 2.749 43 L HA -0.047 4.290 4.340 -0.005 0.000 0.245 43 L C 0.804 177.818 176.870 0.240 0.000 1.156 43 L CA 0.093 55.033 54.840 0.166 0.000 0.890 43 L CB -0.620 41.519 42.059 0.133 0.000 1.036 43 L HN -0.029 nan 8.230 nan 0.000 0.441 44 N N 1.616 120.456 118.700 0.235 0.000 2.968 44 N HA 0.147 4.884 4.740 -0.005 0.000 0.271 44 N C -0.619 174.917 175.510 0.042 0.000 1.174 44 N CA -0.256 52.876 53.050 0.136 0.000 1.096 44 N CB 0.120 38.667 38.487 0.099 0.000 1.403 44 N HN 0.300 nan 8.380 nan 0.000 0.522 45 R N 1.232 121.756 120.500 0.040 0.000 2.626 45 R HA 0.356 4.692 4.340 -0.005 0.000 0.274 45 R C -2.478 173.828 176.300 0.010 0.000 1.031 45 R CA -1.683 54.429 56.100 0.020 0.000 0.898 45 R CB 0.817 31.139 30.300 0.037 0.000 1.222 45 R HN -0.013 nan 8.270 nan 0.000 0.455 46 P HA -0.297 nan 4.420 nan 0.000 0.222 46 P C 0.290 177.594 177.300 0.007 0.000 1.155 46 P CA 1.678 64.775 63.100 -0.005 0.000 0.890 46 P CB 0.216 31.913 31.700 -0.004 0.000 0.790 47 E N -1.528 118.683 120.200 0.018 0.000 2.268 47 E HA -0.043 4.304 4.350 -0.005 0.000 0.195 47 E C 0.662 177.284 176.600 0.036 0.000 0.995 47 E CA 0.542 56.957 56.400 0.025 0.000 0.836 47 E CB -0.384 29.333 29.700 0.029 0.000 0.763 47 E HN 0.245 nan 8.360 nan 0.000 0.491 48 I N 1.533 122.128 120.570 0.042 0.000 2.342 48 I HA 0.162 4.328 4.170 -0.005 0.000 0.291 48 I C 1.156 177.303 176.117 0.050 0.000 1.010 48 I CA -0.012 61.324 61.300 0.059 0.000 1.308 48 I CB 1.189 39.241 38.000 0.087 0.000 1.400 48 I HN 0.032 nan 8.210 nan 0.000 0.488 49 R N 3.173 123.705 120.500 0.054 0.000 2.064 49 R HA 0.181 4.518 4.340 -0.005 0.000 0.210 49 R C 0.164 176.499 176.300 0.060 0.000 1.221 49 R CA 0.627 56.754 56.100 0.045 0.000 1.055 49 R CB 0.022 30.348 30.300 0.043 0.000 0.946 49 R HN 0.600 nan 8.270 nan 0.000 0.459 50 C N 2.161 121.496 119.300 0.060 0.000 2.456 50 C HA 0.637 5.094 4.460 -0.005 0.000 0.325 50 C C -0.485 174.539 174.990 0.057 0.000 1.217 50 C CA -0.793 58.260 59.018 0.058 0.000 1.687 50 C CB 0.084 27.839 27.740 0.025 0.000 2.270 50 C HN 0.208 nan 8.230 nan 0.000 0.499 51 I N 4.902 125.514 120.570 0.070 0.000 2.822 51 I HA 0.642 4.809 4.170 -0.005 0.000 0.312 51 I C 0.121 176.241 176.117 0.005 0.000 1.011 51 I CA -1.538 59.785 61.300 0.038 0.000 1.105 51 I CB 1.346 39.366 38.000 0.032 0.000 1.291 51 I HN 0.555 nan 8.210 nan 0.000 0.474 52 I N 4.108 124.668 120.570 -0.017 0.000 2.649 52 I HA 0.295 4.461 4.170 -0.005 0.000 0.289 52 I C -1.081 175.011 176.117 -0.041 0.000 1.222 52 I CA -0.475 60.814 61.300 -0.019 0.000 1.046 52 I CB 2.261 40.245 38.000 -0.027 0.000 1.272 52 I HN 0.183 nan 8.210 nan 0.000 0.425 53 L N 6.601 127.813 121.223 -0.019 0.000 2.307 53 L HA 0.701 5.038 4.340 -0.005 0.000 0.282 53 L C -0.112 176.700 176.870 -0.096 0.000 1.051 53 L CA -0.556 54.244 54.840 -0.067 0.000 0.804 53 L CB 1.523 43.640 42.059 0.098 0.000 1.197 53 L HN 0.686 nan 8.230 nan 0.000 0.431 54 R N 2.413 122.643 120.500 -0.451 0.000 2.692 54 R HA 0.857 5.194 4.340 -0.005 0.000 0.269 54 R C -1.921 173.912 176.300 -0.779 0.000 1.030 54 R CA -0.791 55.107 56.100 -0.336 0.000 0.882 54 R CB 1.732 31.962 30.300 -0.117 0.000 1.250 54 R HN 0.557 nan 8.270 nan 0.000 0.465 55 A N 2.098 124.719 122.820 -0.330 0.000 2.337 55 A HA 0.700 5.017 4.320 -0.005 0.000 0.329 55 A C -2.490 175.075 177.584 -0.031 0.000 1.146 55 A CA -2.203 49.719 52.037 -0.192 0.000 0.800 55 A CB 0.940 19.908 19.000 -0.053 0.000 1.220 55 A HN 0.586 nan 8.150 nan 0.000 0.472 56 P HA 0.003 nan 4.420 nan 0.000 0.263 56 P C 0.355 177.679 177.300 0.040 0.000 1.175 56 P CA 0.369 63.481 63.100 0.020 0.000 0.761 56 P CB 0.396 32.116 31.700 0.034 0.000 0.794 57 S N 2.913 118.634 115.700 0.035 0.000 2.573 57 S HA 0.218 4.685 4.470 -0.005 0.000 0.297 57 S C 1.576 176.202 174.600 0.043 0.000 1.280 57 S CA 1.017 59.241 58.200 0.041 0.000 1.061 57 S CB -1.047 62.174 63.200 0.034 0.000 0.812 57 S HN 0.949 nan 8.310 nan 0.000 0.500 58 G N 3.050 111.879 108.800 0.047 0.000 2.268 58 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.240 58 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.240 58 G C 0.367 175.298 174.900 0.053 0.000 1.010 58 G CA 0.160 45.286 45.100 0.043 0.000 0.618 58 G HN 1.262 nan 8.290 nan 0.000 0.516 59 S N 0.587 116.327 115.700 0.066 0.000 2.715 59 S HA 0.082 4.549 4.470 -0.005 0.000 0.318 59 S C 1.415 176.068 174.600 0.088 0.000 1.242 59 S CA 1.056 59.306 58.200 0.083 0.000 1.044 59 S CB 1.024 64.289 63.200 0.109 0.000 0.760 59 S HN 0.536 nan 8.310 nan 0.000 0.501 60 K N 1.451 121.900 120.400 0.082 0.000 2.314 60 K HA 0.154 4.471 4.320 -0.005 0.000 0.198 60 K C -0.327 176.347 176.600 0.123 0.000 1.045 60 K CA 0.553 56.890 56.287 0.084 0.000 0.988 60 K CB 0.430 32.970 32.500 0.067 0.000 0.783 60 K HN 0.398 nan 8.250 nan 0.000 0.484 61 V N 1.180 121.183 119.914 0.149 0.000 2.612 61 V HA 0.087 4.203 4.120 -0.005 0.000 0.301 61 V C -0.153 176.094 176.094 0.256 0.000 1.059 61 V CA -0.719 61.715 62.300 0.224 0.000 0.886 61 V CB 1.472 33.426 31.823 0.219 0.000 1.007 61 V HN 0.077 nan 8.190 nan 0.000 0.426 62 F N 3.210 123.243 119.950 0.138 0.000 2.051 62 F HA 0.093 4.617 4.527 -0.005 0.000 0.296 62 F C 1.258 177.199 175.800 0.235 0.000 1.122 62 F CA 2.097 60.216 58.000 0.198 0.000 1.201 62 F CB 0.441 39.522 39.000 0.134 0.000 0.978 62 F HN 0.536 nan 8.300 nan 0.000 0.472 63 S N -1.855 114.085 115.700 0.401 0.000 2.543 63 S HA 0.593 5.059 4.470 -0.005 0.000 0.273 63 S C 0.009 174.852 174.600 0.405 0.000 1.152 63 S CA -0.333 58.014 58.200 0.246 0.000 0.910 63 S CB 1.283 64.565 63.200 0.137 0.000 1.105 63 S HN 0.416 nan 8.310 nan 0.000 0.465 64 A N 2.690 125.653 122.820 0.238 0.000 2.251 64 A HA 0.652 4.968 4.320 -0.005 0.000 0.209 64 A C 1.372 179.058 177.584 0.170 0.000 1.187 64 A CA 0.957 53.087 52.037 0.156 0.000 0.823 64 A CB -1.151 17.804 19.000 -0.075 0.000 0.846 64 A HN 2.195 nan 8.150 nan 0.000 0.486 65 G N -1.316 107.602 108.800 0.197 0.000 2.472 65 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.205 65 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.205 65 G C -0.342 174.632 174.900 0.123 0.000 1.270 65 G CA -0.201 45.003 45.100 0.172 0.000 0.974 65 G HN 0.640 nan 8.290 nan 0.000 0.542 66 H N 0.497 119.622 119.070 0.092 0.000 2.852 66 H HA 0.392 4.945 4.556 -0.005 0.000 0.362 66 H C 0.137 175.498 175.328 0.054 0.000 1.122 66 H CA 1.052 57.139 56.048 0.065 0.000 1.419 66 H CB 0.832 30.618 29.762 0.040 0.000 1.401 66 H HN 0.598 nan 8.280 nan 0.000 0.609 67 D N 2.563 123.107 120.400 0.240 0.000 2.365 67 D HA 0.047 4.684 4.640 -0.005 0.000 0.237 67 D C 0.672 177.047 176.300 0.125 0.000 1.190 67 D CA -0.092 54.017 54.000 0.182 0.000 0.867 67 D CB 0.391 41.313 40.800 0.204 0.000 1.050 67 D HN 0.410 nan 8.370 nan 0.000 0.491 68 I N 2.936 123.518 120.570 0.021 0.000 2.113 68 I HA -0.375 3.792 4.170 -0.005 0.000 0.242 68 I C 1.727 177.800 176.117 -0.073 0.000 1.057 68 I CA 1.677 62.927 61.300 -0.085 0.000 1.314 68 I CB -0.491 37.400 38.000 -0.181 0.000 1.022 68 I HN 0.635 nan 8.210 nan 0.000 0.408 69 H N 0.014 119.122 119.070 0.065 0.000 2.394 69 H HA -0.188 4.364 4.556 -0.005 0.000 0.297 69 H C 1.967 177.312 175.328 0.028 0.000 1.113 69 H CA 1.595 57.665 56.048 0.037 0.000 1.277 69 H CB -0.395 29.385 29.762 0.029 0.000 1.370 69 H HN 0.459 nan 8.280 nan 0.000 0.506 70 E N 0.188 120.476 120.200 0.148 0.000 2.418 70 E HA -0.047 4.300 4.350 -0.005 0.000 0.197 70 E C 0.012 176.631 176.600 0.031 0.000 1.026 70 E CA -0.163 56.292 56.400 0.092 0.000 0.862 70 E CB 0.154 29.922 29.700 0.114 0.000 0.799 70 E HN 0.168 nan 8.360 nan 0.000 0.518 71 L N 1.902 123.129 121.223 0.007 0.000 2.467 71 L HA 0.089 4.426 4.340 -0.005 0.000 0.270 71 L C -1.877 174.978 176.870 -0.024 0.000 1.205 71 L CA -1.811 53.005 54.840 -0.040 0.000 0.828 71 L CB -0.285 41.764 42.059 -0.018 0.000 1.101 71 L HN -0.085 nan 8.230 nan 0.000 0.479 72 P HA 0.048 nan 4.420 nan 0.000 0.270 72 P C 0.269 177.566 177.300 -0.004 0.000 1.223 72 P CA -0.178 62.886 63.100 -0.059 0.000 0.785 72 P CB 0.492 32.093 31.700 -0.166 0.000 0.923 73 S N 1.013 116.708 115.700 -0.009 0.000 2.458 73 S HA 0.191 4.658 4.470 -0.005 0.000 0.223 73 S C 1.088 175.712 174.600 0.041 0.000 1.019 73 S CA 0.807 59.007 58.200 0.000 0.000 0.937 73 S CB -1.011 62.187 63.200 -0.003 0.000 0.788 73 S HN 0.891 nan 8.310 nan 0.000 0.511 74 G N -0.696 108.133 108.800 0.048 0.000 2.462 74 G HA2 0.115 4.072 3.960 -0.005 0.000 0.124 74 G HA3 0.115 4.072 3.960 -0.005 0.000 0.124 74 G C 0.421 175.347 174.900 0.043 0.000 1.062 74 G CA -0.045 45.111 45.100 0.093 0.000 0.764 74 G HN 0.880 nan 8.290 nan 0.000 0.485 75 G N -0.367 108.431 108.800 -0.004 0.000 2.780 75 G HA2 0.542 4.499 3.960 -0.005 0.000 0.198 75 G HA3 0.542 4.499 3.960 -0.005 0.000 0.198 75 G C 0.655 175.547 174.900 -0.013 0.000 1.067 75 G CA 1.118 46.217 45.100 -0.001 0.000 0.765 75 G HN 0.993 nan 8.290 nan 0.000 0.581 76 R N -0.385 120.081 120.500 -0.057 0.000 3.176 76 R HA 0.463 4.799 4.340 -0.005 0.000 0.247 76 R C -1.673 174.531 176.300 -0.160 0.000 1.382 76 R CA -0.629 55.434 56.100 -0.062 0.000 1.040 76 R CB 0.487 30.764 30.300 -0.038 0.000 1.426 76 R HN -0.103 nan 8.270 nan 0.000 0.485 77 D N 0.305 120.635 120.400 -0.117 0.000 2.313 77 D HA 0.221 4.858 4.640 -0.005 0.000 0.239 77 D C -1.690 174.488 176.300 -0.205 0.000 1.142 77 D CA -2.184 51.734 54.000 -0.137 0.000 0.847 77 D CB 1.816 42.634 40.800 0.031 0.000 1.082 77 D HN 0.243 nan 8.370 nan 0.000 0.480 78 P HA -0.069 nan 4.420 nan 0.000 0.215 78 P C 1.097 178.289 177.300 -0.180 0.000 1.157 78 P CA 0.848 63.764 63.100 -0.306 0.000 0.868 78 P CB 0.258 31.724 31.700 -0.390 0.000 0.788 79 L N -0.311 120.840 121.223 -0.121 0.000 2.779 79 L HA 0.085 4.421 4.340 -0.005 0.000 0.239 79 L C 1.104 177.967 176.870 -0.012 0.000 1.245 79 L CA -0.303 54.486 54.840 -0.084 0.000 1.064 79 L CB -1.092 40.898 42.059 -0.115 0.000 1.350 79 L HN -0.063 nan 8.230 nan 0.000 0.455 80 S N -1.689 114.008 115.700 -0.006 0.000 2.731 80 S HA -0.167 4.300 4.470 -0.005 0.000 0.249 80 S C 1.035 175.695 174.600 0.100 0.000 1.390 80 S CA 0.117 58.346 58.200 0.049 0.000 0.964 80 S CB 0.212 63.436 63.200 0.039 0.000 0.965 80 S HN 0.306 nan 8.310 nan 0.000 0.579 81 Y N 0.648 120.943 120.300 -0.008 0.000 2.206 81 Y HA -0.022 4.525 4.550 -0.004 0.000 0.292 81 Y C 1.275 177.175 175.900 0.001 0.000 1.123 81 Y CA 1.298 59.396 58.100 -0.003 0.000 1.142 81 Y CB 0.070 38.531 38.460 0.002 0.000 1.006 81 Y HN 0.525 nan 8.280 nan 0.000 0.518 82 D N 0.895 121.330 120.400 0.058 0.000 2.413 82 D HA 0.006 4.643 4.640 -0.005 0.000 0.237 82 D C -0.667 175.619 176.300 -0.024 0.000 1.171 82 D CA 0.277 54.269 54.000 -0.013 0.000 0.839 82 D CB -0.600 40.226 40.800 0.045 0.000 0.950 82 D HN 0.399 nan 8.370 nan 0.000 0.499 83 D N 0.521 120.903 120.400 -0.030 0.000 2.264 83 D HA 0.080 4.717 4.640 -0.005 0.000 0.250 83 D C -1.459 174.832 176.300 -0.015 0.000 1.113 83 D CA -1.812 52.184 54.000 -0.007 0.000 0.871 83 D CB 1.874 42.675 40.800 0.003 0.000 1.167 83 D HN -0.235 nan 8.370 nan 0.000 0.447 84 P HA -0.279 nan 4.420 nan 0.000 0.224 84 P C 1.763 179.023 177.300 -0.067 0.000 1.153 84 P CA 1.228 64.309 63.100 -0.033 0.000 0.947 84 P CB 0.076 31.768 31.700 -0.013 0.000 0.790 85 L N -1.801 119.404 121.223 -0.030 0.000 2.012 85 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 85 L C 2.814 179.648 176.870 -0.061 0.000 1.073 85 L CA 1.631 56.429 54.840 -0.071 0.000 0.748 85 L CB -0.373 41.675 42.059 -0.018 0.000 0.891 85 L HN -0.084 nan 8.230 nan 0.000 0.431 86 R N -0.043 120.422 120.500 -0.058 0.000 2.096 86 R HA -0.204 4.133 4.340 -0.005 0.000 0.240 86 R C 2.089 178.296 176.300 -0.155 0.000 1.139 86 R CA 1.578 57.610 56.100 -0.113 0.000 0.952 86 R CB -0.917 29.279 30.300 -0.174 0.000 0.854 86 R HN 0.589 nan 8.270 nan 0.000 0.436 87 Q N -0.009 119.696 119.800 -0.158 0.000 2.030 87 Q HA -0.150 4.187 4.340 -0.005 0.000 0.204 87 Q C 2.215 178.143 176.000 -0.119 0.000 0.986 87 Q CA 1.495 57.209 55.803 -0.149 0.000 0.843 87 Q CB -0.383 28.280 28.738 -0.124 0.000 0.904 87 Q HN 0.206 nan 8.270 nan 0.000 0.420 88 I N 1.225 121.721 120.570 -0.123 0.000 2.361 88 I HA -0.260 3.907 4.170 -0.005 0.000 0.251 88 I C 2.297 178.353 176.117 -0.101 0.000 1.133 88 I CA 1.723 62.946 61.300 -0.128 0.000 1.413 88 I CB -0.238 37.662 38.000 -0.167 0.000 1.073 88 I HN 0.352 nan 8.210 nan 0.000 0.424 89 T N -1.885 112.617 114.554 -0.086 0.000 2.737 89 T HA -0.185 4.162 4.350 -0.005 0.000 0.265 89 T C 2.183 176.850 174.700 -0.054 0.000 1.038 89 T CA 1.144 63.206 62.100 -0.063 0.000 1.144 89 T CB -0.585 68.255 68.868 -0.047 0.000 0.866 89 T HN 0.282 nan 8.240 nan 0.000 0.434 90 R N 0.333 120.793 120.500 -0.066 0.000 2.091 90 R HA -0.028 4.309 4.340 -0.005 0.000 0.238 90 R C 2.630 178.917 176.300 -0.021 0.000 1.136 90 R CA 1.908 57.977 56.100 -0.050 0.000 0.959 90 R CB -0.476 29.773 30.300 -0.084 0.000 0.856 90 R HN 0.533 nan 8.270 nan 0.000 0.437 91 M N 0.406 119.986 119.600 -0.033 0.000 2.065 91 M HA -0.203 4.274 4.480 -0.005 0.000 0.259 91 M C 1.911 178.230 176.300 0.033 0.000 1.071 91 M CA 1.841 57.141 55.300 0.000 0.000 1.109 91 M CB -0.156 32.417 32.600 -0.045 0.000 1.313 91 M HN 0.124 nan 8.290 nan 0.000 0.408 92 I N 0.222 120.774 120.570 -0.030 0.000 2.194 92 I HA -0.365 3.802 4.170 -0.005 0.000 0.246 92 I C 2.438 178.593 176.117 0.064 0.000 1.093 92 I CA 1.840 63.126 61.300 -0.023 0.000 1.355 92 I CB -0.939 37.029 38.000 -0.053 0.000 1.046 92 I HN 0.563 nan 8.210 nan 0.000 0.413 93 Q N 0.768 120.588 119.800 0.033 0.000 2.020 93 Q HA -0.203 4.134 4.340 -0.005 0.000 0.202 93 Q C 1.951 177.986 176.000 0.058 0.000 0.982 93 Q CA 1.375 57.195 55.803 0.029 0.000 0.838 93 Q CB -0.194 28.539 28.738 -0.008 0.000 0.899 93 Q HN 0.475 nan 8.270 nan 0.000 0.423 94 K N 0.037 120.478 120.400 0.068 0.000 2.525 94 K HA 0.005 4.322 4.320 -0.005 0.000 0.192 94 K C -0.085 176.576 176.600 0.101 0.000 1.029 94 K CA -0.163 56.163 56.287 0.065 0.000 1.029 94 K CB 0.002 32.535 32.500 0.056 0.000 0.814 94 K HN 0.012 nan 8.250 nan 0.000 0.503 95 F N 2.804 122.743 119.950 -0.018 0.000 2.506 95 F HA 0.097 4.620 4.527 -0.006 0.000 0.371 95 F C -1.699 174.095 175.800 -0.010 0.000 1.078 95 F CA -2.676 55.315 58.000 -0.014 0.000 1.195 95 F CB 1.022 40.012 39.000 -0.016 0.000 1.099 95 F HN -0.071 nan 8.300 nan 0.000 0.548 96 P HA -0.085 nan 4.420 nan 0.000 0.242 96 P C -0.757 176.405 177.300 -0.229 0.000 1.198 96 P CA 1.114 64.034 63.100 -0.302 0.000 0.756 96 P CB -0.020 31.471 31.700 -0.348 0.000 0.911 97 K N -0.736 119.576 120.400 -0.147 0.000 2.433 97 K HA 0.550 4.866 4.320 -0.005 0.000 0.252 97 K C -2.849 173.840 176.600 0.148 0.000 1.015 97 K CA -2.506 53.800 56.287 0.031 0.000 0.860 97 K CB 1.269 33.837 32.500 0.113 0.000 1.359 97 K HN -0.297 nan 8.250 nan 0.000 0.452 98 P HA 0.302 nan 4.420 nan 0.000 0.284 98 P C -0.888 176.477 177.300 0.108 0.000 1.253 98 P CA -0.073 63.084 63.100 0.094 0.000 0.800 98 P CB 0.558 32.293 31.700 0.058 0.000 0.961 99 I N 4.170 124.791 120.570 0.084 0.000 2.420 99 I HA 0.342 4.509 4.170 -0.005 0.000 0.282 99 I C 0.230 176.369 176.117 0.037 0.000 1.019 99 I CA -0.510 60.822 61.300 0.054 0.000 1.130 99 I CB 0.897 38.919 38.000 0.036 0.000 1.262 99 I HN 0.084 nan 8.210 nan 0.000 0.454 100 I N 4.235 124.825 120.570 0.033 0.000 2.499 100 I HA 0.287 4.454 4.170 -0.005 0.000 0.296 100 I C 0.188 176.334 176.117 0.048 0.000 0.992 100 I CA -0.228 61.095 61.300 0.038 0.000 1.297 100 I CB 1.683 39.703 38.000 0.034 0.000 1.410 100 I HN 0.470 nan 8.210 nan 0.000 0.507 101 S N 6.756 122.490 115.700 0.056 0.000 2.566 101 S HA 0.417 4.884 4.470 -0.005 0.000 0.324 101 S C -0.336 174.299 174.600 0.059 0.000 1.081 101 S CA -0.602 57.643 58.200 0.076 0.000 1.105 101 S CB 1.161 64.402 63.200 0.067 0.000 0.981 101 S HN 0.524 nan 8.310 nan 0.000 0.464 102 M N 4.948 124.598 119.600 0.083 0.000 2.063 102 M HA 0.377 4.853 4.480 -0.005 0.000 0.348 102 M C -1.386 174.963 176.300 0.081 0.000 1.180 102 M CA -0.395 54.952 55.300 0.078 0.000 1.059 102 M CB 0.266 32.914 32.600 0.079 0.000 1.544 102 M HN 0.325 nan 8.290 nan 0.000 0.447 103 V N 5.106 125.005 119.914 -0.024 0.000 2.427 103 V HA 0.423 4.540 4.120 -0.005 0.000 0.286 103 V C -0.346 175.738 176.094 -0.017 0.000 1.034 103 V CA -0.459 61.735 62.300 -0.176 0.000 0.893 103 V CB 1.723 33.319 31.823 -0.378 0.000 0.982 103 V HN 0.787 nan 8.190 nan 0.000 0.452 104 E N 2.683 122.957 120.200 0.125 0.000 2.256 104 E HA 0.594 4.941 4.350 -0.005 0.000 0.268 104 E C 0.156 176.853 176.600 0.162 0.000 0.877 104 E CA 0.326 56.803 56.400 0.127 0.000 0.757 104 E CB 2.031 31.821 29.700 0.149 0.000 1.183 104 E HN 1.012 nan 8.360 nan 0.000 0.418 105 G N 2.170 110.996 108.800 0.043 0.000 2.642 105 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.231 105 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.231 105 G C -0.302 174.536 174.900 -0.105 0.000 1.338 105 G CA -0.266 44.855 45.100 0.036 0.000 0.883 105 G HN 0.861 nan 8.290 nan 0.000 0.570 106 S N -1.182 114.493 115.700 -0.042 0.000 2.586 106 S HA 0.717 5.184 4.470 -0.005 0.000 0.274 106 S C -0.074 174.376 174.600 -0.250 0.000 1.281 106 S CA 0.026 58.071 58.200 -0.258 0.000 1.035 106 S CB 1.888 65.025 63.200 -0.106 0.000 0.962 106 S HN 1.723 nan 8.310 nan 0.000 0.512 107 V N 2.202 121.695 119.914 -0.702 0.000 2.495 107 V HA 0.579 4.696 4.120 -0.005 0.000 0.298 107 V C -1.156 174.537 176.094 -0.670 0.000 1.031 107 V CA -0.756 61.318 62.300 -0.378 0.000 0.871 107 V CB 0.774 32.463 31.823 -0.223 0.000 0.988 107 V HN 1.007 nan 8.190 nan 0.000 0.432 108 W N 2.320 123.679 121.300 0.098 0.000 2.781 108 W HA 0.676 5.333 4.660 -0.006 0.000 0.333 108 W C 0.873 177.473 176.519 0.135 0.000 1.047 108 W CA 0.394 57.784 57.345 0.075 0.000 1.236 108 W CB 1.646 31.135 29.460 0.047 0.000 1.394 108 W HN 1.081 nan 8.180 nan 0.000 0.466 109 G N 1.750 110.763 108.800 0.355 0.000 2.660 109 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.321 109 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.321 109 G C 1.355 176.465 174.900 0.351 0.000 1.246 109 G CA 1.135 46.441 45.100 0.343 0.000 1.000 109 G HN 1.260 nan 8.290 nan 0.000 0.550 110 G N 0.288 109.294 108.800 0.343 0.000 2.550 110 G HA2 0.070 4.027 3.960 -0.005 0.000 0.222 110 G HA3 0.070 4.027 3.960 -0.005 0.000 0.222 110 G C 2.114 177.116 174.900 0.169 0.000 1.113 110 G CA 3.288 48.531 45.100 0.237 0.000 0.748 110 G HN 1.887 nan 8.290 nan 0.000 0.585 111 A N 0.296 123.250 122.820 0.223 0.000 1.858 111 A HA 0.081 4.398 4.320 -0.005 0.000 0.216 111 A C 2.186 179.950 177.584 0.299 0.000 1.190 111 A CA 1.479 53.674 52.037 0.263 0.000 0.617 111 A CB -0.608 18.605 19.000 0.356 0.000 0.827 111 A HN 0.411 nan 8.150 nan 0.000 0.443 112 F N 0.488 120.513 119.950 0.124 0.000 2.065 112 F HA -0.258 4.266 4.527 -0.005 0.000 0.298 112 F C 2.467 178.299 175.800 0.053 0.000 1.112 112 F CA 2.139 60.191 58.000 0.087 0.000 1.212 112 F CB -0.041 38.997 39.000 0.063 0.000 0.975 112 F HN 0.434 nan 8.300 nan 0.000 0.476 113 E N 0.216 120.437 120.200 0.035 0.000 2.160 113 E HA -0.302 4.045 4.350 -0.005 0.000 0.195 113 E C 2.231 178.797 176.600 -0.057 0.000 0.991 113 E CA 1.416 57.768 56.400 -0.080 0.000 0.810 113 E CB -0.234 29.506 29.700 0.068 0.000 0.742 113 E HN 0.579 nan 8.360 nan 0.000 0.466 114 M N 0.921 120.533 119.600 0.020 0.000 2.123 114 M HA -0.112 4.365 4.480 -0.005 0.000 0.263 114 M C 2.250 178.562 176.300 0.020 0.000 1.069 114 M CA 1.470 56.781 55.300 0.019 0.000 1.133 114 M CB -0.189 32.434 32.600 0.038 0.000 1.356 114 M HN 0.245 nan 8.290 nan 0.000 0.415 115 I N -2.104 118.498 120.570 0.053 0.000 2.928 115 I HA -0.120 4.047 4.170 -0.005 0.000 0.266 115 I C 2.045 178.110 176.117 -0.086 0.000 1.234 115 I CA 0.591 61.913 61.300 0.037 0.000 1.483 115 I CB -0.590 37.459 38.000 0.082 0.000 1.097 115 I HN 0.225 nan 8.210 nan 0.000 0.455 116 M N 1.733 121.211 119.600 -0.204 0.000 2.175 116 M HA -0.087 4.390 4.480 -0.005 0.000 0.264 116 M C 2.460 178.652 176.300 -0.180 0.000 1.063 116 M CA 1.924 57.039 55.300 -0.309 0.000 1.119 116 M CB -1.094 31.218 32.600 -0.479 0.000 1.377 116 M HN 0.606 nan 8.290 nan 0.000 0.415 117 S N -0.579 115.047 115.700 -0.123 0.000 2.603 117 S HA 0.011 4.478 4.470 -0.005 0.000 0.229 117 S C 0.964 175.531 174.600 -0.055 0.000 0.972 117 S CA 0.238 58.387 58.200 -0.086 0.000 0.935 117 S CB -0.651 62.508 63.200 -0.068 0.000 0.769 117 S HN 0.472 nan 8.310 nan 0.000 0.536 118 S N 0.972 116.645 115.700 -0.046 0.000 2.707 118 S HA 0.354 4.821 4.470 -0.005 0.000 0.276 118 S C 0.403 174.990 174.600 -0.021 0.000 1.179 118 S CA -0.526 57.663 58.200 -0.018 0.000 0.992 118 S CB 0.747 63.951 63.200 0.007 0.000 1.030 118 S HN 0.292 nan 8.310 nan 0.000 0.554 119 D N -0.145 120.255 120.400 0.001 0.000 2.183 119 D HA 0.167 4.804 4.640 -0.005 0.000 0.205 119 D C 0.203 176.505 176.300 0.003 0.000 0.962 119 D CA 0.880 54.881 54.000 0.002 0.000 0.849 119 D CB -0.156 40.655 40.800 0.018 0.000 0.978 119 D HN 0.238 nan 8.370 nan 0.000 0.488 120 L N -0.325 120.907 121.223 0.015 0.000 2.341 120 L HA 0.470 4.807 4.340 -0.005 0.000 0.254 120 L C -1.051 175.836 176.870 0.028 0.000 1.040 120 L CA -0.647 54.210 54.840 0.028 0.000 0.837 120 L CB 3.184 45.276 42.059 0.054 0.000 1.425 120 L HN -0.177 nan 8.230 nan 0.000 0.414 121 I N 2.739 123.332 120.570 0.039 0.000 2.590 121 I HA 0.349 4.516 4.170 -0.005 0.000 0.283 121 I C -1.262 174.893 176.117 0.063 0.000 1.154 121 I CA -0.242 61.077 61.300 0.031 0.000 1.067 121 I CB 1.609 39.597 38.000 -0.019 0.000 1.243 121 I HN 0.281 nan 8.210 nan 0.000 0.451 122 I N 4.597 125.220 120.570 0.087 0.000 2.460 122 I HA 0.781 4.948 4.170 -0.005 0.000 0.298 122 I C 0.306 176.458 176.117 0.059 0.000 0.989 122 I CA -0.319 61.042 61.300 0.103 0.000 1.173 122 I CB 1.884 39.974 38.000 0.150 0.000 1.338 122 I HN 0.619 nan 8.210 nan 0.000 0.456 123 A N 4.053 126.894 122.820 0.035 0.000 2.587 123 A HA 0.840 5.157 4.320 -0.005 0.000 0.293 123 A C -0.690 176.902 177.584 0.013 0.000 1.087 123 A CA -0.653 51.415 52.037 0.052 0.000 0.692 123 A CB 1.572 20.669 19.000 0.163 0.000 1.291 123 A HN 0.783 nan 8.150 nan 0.000 0.407 124 A N 0.639 123.469 122.820 0.018 0.000 2.401 124 A HA 0.503 4.820 4.320 -0.005 0.000 0.259 124 A C 1.454 179.043 177.584 0.009 0.000 1.103 124 A CA 0.374 52.411 52.037 0.000 0.000 0.789 124 A CB -0.125 18.878 19.000 0.005 0.000 1.035 124 A HN 2.122 nan 8.150 nan 0.000 0.491 125 S N 1.313 117.009 115.700 -0.007 0.000 2.461 125 S HA -0.225 4.242 4.470 -0.005 0.000 0.246 125 S C 1.376 175.981 174.600 0.007 0.000 1.007 125 S CA 2.121 60.319 58.200 -0.002 0.000 0.976 125 S CB -0.873 62.319 63.200 -0.013 0.000 0.763 125 S HN 1.314 nan 8.310 nan 0.000 0.508 126 T N -0.914 113.639 114.554 -0.000 0.000 3.015 126 T HA 0.228 4.575 4.350 -0.005 0.000 0.250 126 T C 0.969 175.642 174.700 -0.045 0.000 1.057 126 T CA 0.234 62.327 62.100 -0.012 0.000 1.066 126 T CB -0.529 68.334 68.868 -0.009 0.000 0.959 126 T HN 0.534 nan 8.240 nan 0.000 0.488 127 S N 2.369 118.024 115.700 -0.074 0.000 2.580 127 S HA 0.422 4.888 4.470 -0.005 0.000 0.261 127 S C 0.378 174.801 174.600 -0.296 0.000 1.366 127 S CA -0.152 57.897 58.200 -0.251 0.000 0.996 127 S CB 0.398 63.367 63.200 -0.385 0.000 0.902 127 S HN 0.869 nan 8.310 nan 0.000 0.566 128 T N -1.680 112.499 114.554 -0.626 0.000 2.883 128 T HA 0.748 5.095 4.350 -0.005 0.000 0.301 128 T C -1.373 172.780 174.700 -0.912 0.000 1.158 128 T CA -0.899 60.922 62.100 -0.464 0.000 1.007 128 T CB 0.842 69.539 68.868 -0.286 0.000 1.186 128 T HN 0.469 nan 8.240 nan 0.000 0.499 129 F N 0.691 120.341 119.950 -0.499 0.000 2.578 129 F HA 0.814 5.338 4.527 -0.005 0.000 0.311 129 F C 0.124 175.432 175.800 -0.819 0.000 1.094 129 F CA -0.774 56.769 58.000 -0.763 0.000 0.923 129 F CB 2.436 40.874 39.000 -0.935 0.000 1.230 129 F HN 0.976 nan 8.300 nan 0.000 0.450 130 S N 2.720 117.985 115.700 -0.725 0.000 2.562 130 S HA 0.652 5.119 4.470 -0.005 0.000 0.274 130 S C -1.550 172.905 174.600 -0.242 0.000 1.160 130 S CA -0.747 57.169 58.200 -0.473 0.000 0.933 130 S CB 1.634 64.640 63.200 -0.325 0.000 1.100 130 S HN 0.533 nan 8.310 nan 0.000 0.468 131 M N 3.803 123.339 119.600 -0.107 0.000 2.108 131 M HA 0.453 4.930 4.480 -0.005 0.000 0.354 131 M C 0.732 177.088 176.300 0.094 0.000 1.229 131 M CA -0.470 54.871 55.300 0.069 0.000 1.081 131 M CB 0.667 33.316 32.600 0.082 0.000 1.606 131 M HN 0.992 nan 8.290 nan 0.000 0.467 132 T N 1.264 115.912 114.554 0.157 0.000 3.288 132 T HA 0.323 4.670 4.350 -0.005 0.000 0.293 132 T C -1.790 172.993 174.700 0.139 0.000 1.008 132 T CA -0.638 61.553 62.100 0.151 0.000 0.929 132 T CB -0.380 68.605 68.868 0.194 0.000 1.152 132 T HN 0.398 nan 8.240 nan 0.000 0.517 133 P HA -0.144 nan 4.420 nan 0.000 0.217 133 P C 1.944 179.293 177.300 0.083 0.000 1.148 133 P CA 1.238 64.447 63.100 0.180 0.000 0.828 133 P CB -0.308 31.555 31.700 0.271 0.000 0.783 134 V N -2.146 117.797 119.914 0.049 0.000 2.515 134 V HA -0.136 3.980 4.120 -0.005 0.000 0.250 134 V C 1.825 177.885 176.094 -0.057 0.000 1.058 134 V CA 1.991 64.267 62.300 -0.040 0.000 1.064 134 V CB -1.732 30.070 31.823 -0.035 0.000 0.675 134 V HN -0.073 nan 8.190 nan 0.000 0.461 135 N N 0.512 119.235 118.700 0.039 0.000 2.443 135 N HA 0.005 4.742 4.740 -0.005 0.000 0.184 135 N C 1.118 176.729 175.510 0.168 0.000 1.037 135 N CA 1.480 54.591 53.050 0.102 0.000 0.896 135 N CB -0.212 38.322 38.487 0.079 0.000 0.959 135 N HN 0.524 nan 8.380 nan 0.000 0.442 136 L N -2.022 119.272 121.223 0.119 0.000 2.966 136 L HA 0.370 4.707 4.340 -0.005 0.000 0.262 136 L C 0.947 177.957 176.870 0.234 0.000 1.165 136 L CA 0.102 55.057 54.840 0.191 0.000 0.978 136 L CB 0.382 42.504 42.059 0.106 0.000 1.337 136 L HN 0.070 nan 8.230 nan 0.000 0.563 137 G N 0.602 109.429 108.800 0.044 0.000 2.204 137 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.244 137 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.244 137 G C -0.141 174.776 174.900 0.028 0.000 1.062 137 G CA 0.074 45.157 45.100 -0.029 0.000 0.798 137 G HN 0.059 nan 8.290 nan 0.000 0.496 138 V N 1.318 121.248 119.914 0.028 0.000 2.407 138 V HA 0.523 4.640 4.120 -0.005 0.000 0.278 138 V C -1.475 174.590 176.094 -0.049 0.000 1.037 138 V CA -1.454 60.842 62.300 -0.007 0.000 0.900 138 V CB 1.766 33.633 31.823 0.075 0.000 0.983 138 V HN 0.251 nan 8.190 nan 0.000 0.459 139 P HA 0.242 nan 4.420 nan 0.000 0.241 139 P C -0.236 177.019 177.300 -0.076 0.000 1.780 139 P CA -0.400 62.580 63.100 -0.199 0.000 1.111 139 P CB -0.055 31.357 31.700 -0.480 0.000 1.852 140 Y N 2.804 123.069 120.300 -0.058 0.000 2.131 140 Y HA -0.166 4.380 4.550 -0.006 0.000 0.372 140 Y C 1.624 177.519 175.900 -0.008 0.000 1.225 140 Y CA 1.260 59.359 58.100 -0.001 0.000 1.622 140 Y CB 0.322 38.791 38.460 0.015 0.000 1.359 140 Y HN 0.365 nan 8.280 nan 0.000 0.765 141 N N -0.435 118.408 118.700 0.238 0.000 2.525 141 N HA 0.149 4.886 4.740 -0.005 0.000 0.288 141 N C 0.271 175.880 175.510 0.165 0.000 1.242 141 N CA -0.549 52.577 53.050 0.128 0.000 0.905 141 N CB 0.842 39.361 38.487 0.053 0.000 1.258 141 N HN 0.715 nan 8.380 nan 0.000 0.551 142 L N 0.301 121.561 121.223 0.060 0.000 1.994 142 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 142 L C 2.275 179.201 176.870 0.092 0.000 1.071 142 L CA 1.106 55.968 54.840 0.035 0.000 0.745 142 L CB -0.218 41.800 42.059 -0.067 0.000 0.892 142 L HN 0.368 nan 8.230 nan 0.000 0.431 143 V N -0.163 119.809 119.914 0.097 0.000 2.287 143 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 143 V C 2.591 178.781 176.094 0.161 0.000 1.053 143 V CA 2.003 64.389 62.300 0.142 0.000 1.027 143 V CB -1.457 30.427 31.823 0.102 0.000 0.646 143 V HN 0.614 nan 8.190 nan 0.000 0.447 144 G N 0.180 109.109 108.800 0.215 0.000 2.440 144 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.218 144 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.218 144 G C 1.493 176.460 174.900 0.113 0.000 1.154 144 G CA 0.998 46.282 45.100 0.307 0.000 0.767 144 G HN 0.374 nan 8.290 nan 0.000 0.552 145 I N 0.441 121.069 120.570 0.096 0.000 2.142 145 I HA -0.150 4.016 4.170 -0.005 0.000 0.240 145 I C 2.243 178.367 176.117 0.012 0.000 1.078 145 I CA 1.590 62.858 61.300 -0.053 0.000 1.343 145 I CB -1.521 36.458 38.000 -0.035 0.000 1.046 145 I HN 0.366 nan 8.210 nan 0.000 0.405 146 H N 1.712 120.760 119.070 -0.037 0.000 2.289 146 H HA -0.226 4.328 4.556 -0.004 0.000 0.294 146 H C 1.656 176.942 175.328 -0.069 0.000 1.095 146 H CA 1.771 57.800 56.048 -0.033 0.000 1.256 146 H CB 0.210 29.970 29.762 -0.004 0.000 1.359 146 H HN 0.323 nan 8.280 nan 0.000 0.487 147 N N 0.675 119.389 118.700 0.023 0.000 2.659 147 N HA -0.129 4.608 4.740 -0.005 0.000 0.194 147 N C 1.157 176.594 175.510 -0.122 0.000 1.140 147 N CA 0.882 53.869 53.050 -0.105 0.000 0.936 147 N CB -0.100 38.330 38.487 -0.095 0.000 0.970 147 N HN 0.511 nan 8.380 nan 0.000 0.449 148 L N -0.675 120.488 121.223 -0.100 0.000 2.693 148 L HA 0.141 4.478 4.340 -0.005 0.000 0.235 148 L C 1.474 178.278 176.870 -0.109 0.000 1.127 148 L CA 0.303 55.047 54.840 -0.160 0.000 0.914 148 L CB 0.124 42.069 42.059 -0.190 0.000 1.193 148 L HN 0.056 nan 8.230 nan 0.000 0.502 149 T N -3.235 111.300 114.554 -0.032 0.000 3.244 149 T HA 0.168 4.515 4.350 -0.005 0.000 0.254 149 T C 1.193 175.922 174.700 0.049 0.000 1.024 149 T CA -0.310 61.814 62.100 0.040 0.000 0.920 149 T CB -0.068 68.891 68.868 0.151 0.000 1.042 149 T HN 0.238 nan 8.240 nan 0.000 0.572 150 R N 0.124 120.607 120.500 -0.028 0.000 2.509 150 R HA 0.321 4.657 4.340 -0.005 0.000 0.300 150 R C 0.386 176.651 176.300 -0.057 0.000 0.985 150 R CA -0.018 56.053 56.100 -0.049 0.000 1.092 150 R CB 0.480 30.723 30.300 -0.097 0.000 1.237 150 R HN 0.430 nan 8.270 nan 0.000 0.546 151 D N 0.113 120.479 120.400 -0.057 0.000 2.760 151 D HA 0.131 4.768 4.640 -0.005 0.000 0.285 151 D C 0.156 176.427 176.300 -0.048 0.000 1.178 151 D CA 0.179 54.140 54.000 -0.065 0.000 1.031 151 D CB 0.477 41.217 40.800 -0.099 0.000 1.544 151 D HN 0.102 nan 8.370 nan 0.000 0.468 152 A N 1.163 123.957 122.820 -0.043 0.000 2.282 152 A HA 0.621 4.938 4.320 -0.005 0.000 0.319 152 A C 0.596 178.187 177.584 0.012 0.000 1.121 152 A CA 0.007 52.029 52.037 -0.026 0.000 0.836 152 A CB 0.918 19.898 19.000 -0.033 0.000 1.146 152 A HN 0.074 nan 8.150 nan 0.000 0.494 153 G N -0.868 107.940 108.800 0.012 0.000 2.636 153 G HA2 0.351 4.308 3.960 -0.005 0.000 0.246 153 G HA3 0.351 4.308 3.960 -0.005 0.000 0.246 153 G C 0.339 175.307 174.900 0.113 0.000 1.216 153 G CA -0.195 44.928 45.100 0.039 0.000 0.854 153 G HN 0.496 nan 8.290 nan 0.000 0.572 154 F N -0.231 119.635 119.950 -0.140 0.000 2.102 154 F HA -0.044 4.479 4.527 -0.006 0.000 0.298 154 F C 2.667 178.441 175.800 -0.044 0.000 1.105 154 F CA 1.796 59.729 58.000 -0.111 0.000 1.239 154 F CB -0.695 38.224 39.000 -0.136 0.000 0.991 154 F HN 0.671 nan 8.300 nan 0.000 0.474 155 H N -1.170 117.976 119.070 0.128 0.000 2.352 155 H HA -0.189 4.364 4.556 -0.006 0.000 0.299 155 H C 2.375 177.670 175.328 -0.054 0.000 1.097 155 H CA 1.380 57.438 56.048 0.017 0.000 1.311 155 H CB -0.193 29.590 29.762 0.034 0.000 1.377 155 H HN 0.207 nan 8.280 nan 0.000 0.504 156 I N -0.110 120.516 120.570 0.093 0.000 2.142 156 I HA -0.258 3.909 4.170 -0.005 0.000 0.240 156 I C 2.356 178.437 176.117 -0.059 0.000 1.078 156 I CA 0.857 62.164 61.300 0.013 0.000 1.343 156 I CB -0.104 37.903 38.000 0.010 0.000 1.046 156 I HN 0.055 nan 8.210 nan 0.000 0.405 157 V N 0.530 120.386 119.914 -0.096 0.000 2.392 157 V HA -0.336 3.781 4.120 -0.005 0.000 0.249 157 V C 2.421 178.342 176.094 -0.287 0.000 1.059 157 V CA 1.851 64.051 62.300 -0.168 0.000 1.051 157 V CB -0.614 31.074 31.823 -0.226 0.000 0.658 157 V HN 0.370 nan 8.190 nan 0.000 0.455 158 K N -0.318 119.861 120.400 -0.369 0.000 2.057 158 K HA -0.229 4.088 4.320 -0.005 0.000 0.207 158 K C 2.225 178.509 176.600 -0.527 0.000 1.049 158 K CA 1.752 57.621 56.287 -0.696 0.000 0.931 158 K CB -0.143 31.977 32.500 -0.633 0.000 0.714 158 K HN 0.607 nan 8.250 nan 0.000 0.440 159 E N 0.611 120.688 120.200 -0.205 0.000 2.150 159 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 159 E C 1.885 178.466 176.600 -0.031 0.000 0.985 159 E CA 0.690 57.056 56.400 -0.056 0.000 0.814 159 E CB 0.088 29.779 29.700 -0.015 0.000 0.752 159 E HN 0.081 nan 8.360 nan 0.000 0.466 160 L N 1.029 122.209 121.223 -0.072 0.000 1.976 160 L HA -0.170 4.167 4.340 -0.005 0.000 0.209 160 L C 2.362 179.222 176.870 -0.017 0.000 1.071 160 L CA 1.552 56.367 54.840 -0.043 0.000 0.746 160 L CB -0.381 41.658 42.059 -0.032 0.000 0.890 160 L HN 0.272 nan 8.230 nan 0.000 0.432 161 I N -1.783 118.751 120.570 -0.061 0.000 2.142 161 I HA -0.324 3.842 4.170 -0.005 0.000 0.240 161 I C 2.393 178.623 176.117 0.188 0.000 1.078 161 I CA 1.137 62.441 61.300 0.008 0.000 1.343 161 I CB -0.592 37.354 38.000 -0.090 0.000 1.046 161 I HN 0.140 nan 8.210 nan 0.000 0.405 162 F N 1.894 121.819 119.950 -0.041 0.000 2.025 162 F HA -0.261 4.262 4.527 -0.006 0.000 0.297 162 F C 3.145 178.930 175.800 -0.024 0.000 1.132 162 F CA 2.103 60.081 58.000 -0.037 0.000 1.191 162 F CB -1.807 37.172 39.000 -0.035 0.000 0.963 162 F HN 0.224 nan 8.300 nan 0.000 0.481 163 T N -1.916 112.751 114.554 0.189 0.000 2.995 163 T HA 0.250 4.597 4.350 -0.005 0.000 0.269 163 T C 1.516 176.266 174.700 0.083 0.000 1.091 163 T CA 0.977 63.139 62.100 0.103 0.000 1.128 163 T CB -0.539 68.374 68.868 0.074 0.000 0.891 163 T HN 0.567 nan 8.240 nan 0.000 0.492 164 A N 0.445 123.315 122.820 0.083 0.000 2.816 164 A HA -0.166 4.150 4.320 -0.005 0.000 0.270 164 A C 0.860 178.487 177.584 0.072 0.000 1.413 164 A CA 0.846 52.929 52.037 0.076 0.000 0.866 164 A CB -2.502 16.555 19.000 0.095 0.000 1.032 164 A HN 0.663 nan 8.150 nan 0.000 0.642 165 S N 0.805 116.532 115.700 0.045 0.000 2.632 165 S HA 0.613 5.080 4.470 -0.005 0.000 0.267 165 S C -2.099 172.486 174.600 -0.024 0.000 1.276 165 S CA -0.487 57.733 58.200 0.035 0.000 0.998 165 S CB 0.838 64.056 63.200 0.030 0.000 0.953 165 S HN 0.528 nan 8.310 nan 0.000 0.547 166 P HA 0.454 nan 4.420 nan 0.000 0.298 166 P C -0.801 176.445 177.300 -0.090 0.000 1.314 166 P CA -0.616 62.405 63.100 -0.132 0.000 0.854 166 P CB 0.611 32.218 31.700 -0.156 0.000 1.019 167 I N -0.143 120.366 120.570 -0.102 0.000 2.707 167 I HA 0.627 4.794 4.170 -0.005 0.000 0.309 167 I C 0.253 176.385 176.117 0.025 0.000 1.001 167 I CA -0.793 60.479 61.300 -0.046 0.000 1.129 167 I CB 2.121 40.081 38.000 -0.067 0.000 1.308 167 I HN 0.272 nan 8.210 nan 0.000 0.466 168 T N 1.484 116.053 114.554 0.026 0.000 2.847 168 T HA 0.528 4.875 4.350 -0.005 0.000 0.279 168 T C 1.105 175.870 174.700 0.108 0.000 0.984 168 T CA 0.011 62.150 62.100 0.063 0.000 0.988 168 T CB 1.599 70.480 68.868 0.021 0.000 1.040 168 T HN 0.844 nan 8.240 nan 0.000 0.528 169 A N 0.838 123.753 122.820 0.158 0.000 1.845 169 A HA -0.075 4.242 4.320 -0.005 0.000 0.215 169 A C 2.371 179.947 177.584 -0.013 0.000 1.195 169 A CA 1.805 53.920 52.037 0.131 0.000 0.616 169 A CB -1.428 17.673 19.000 0.169 0.000 0.832 169 A HN 0.893 nan 8.150 nan 0.000 0.443 170 Q N -0.541 119.255 119.800 -0.006 0.000 2.197 170 Q HA -0.265 4.072 4.340 -0.005 0.000 0.211 170 Q C 2.124 178.097 176.000 -0.046 0.000 0.993 170 Q CA 2.404 58.189 55.803 -0.029 0.000 0.883 170 Q CB -0.389 28.338 28.738 -0.018 0.000 0.916 170 Q HN 0.776 nan 8.270 nan 0.000 0.418 171 R N -0.055 120.419 120.500 -0.044 0.000 2.055 171 R HA 0.059 4.396 4.340 -0.005 0.000 0.226 171 R C 2.097 178.346 176.300 -0.085 0.000 1.135 171 R CA 1.100 57.168 56.100 -0.053 0.000 0.959 171 R CB -0.448 29.828 30.300 -0.040 0.000 0.854 171 R HN 0.230 nan 8.270 nan 0.000 0.431 172 A N 1.047 123.789 122.820 -0.129 0.000 2.131 172 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 172 A C 1.908 179.380 177.584 -0.187 0.000 1.158 172 A CA 1.223 53.132 52.037 -0.213 0.000 0.665 172 A CB -0.496 18.227 19.000 -0.463 0.000 0.795 172 A HN 0.424 nan 8.150 nan 0.000 0.460 173 L N -0.727 120.409 121.223 -0.146 0.000 2.062 173 L HA 0.214 4.551 4.340 -0.005 0.000 0.202 173 L C 2.661 179.468 176.870 -0.106 0.000 1.079 173 L CA 2.008 56.769 54.840 -0.131 0.000 0.755 173 L CB -1.128 40.864 42.059 -0.110 0.000 0.913 173 L HN 0.267 nan 8.230 nan 0.000 0.445 174 A N -0.448 122.322 122.820 -0.083 0.000 2.009 174 A HA -0.220 4.097 4.320 -0.005 0.000 0.222 174 A C 1.998 179.546 177.584 -0.060 0.000 1.175 174 A CA 2.423 54.421 52.037 -0.065 0.000 0.651 174 A CB -1.436 17.534 19.000 -0.050 0.000 0.815 174 A HN 0.618 nan 8.150 nan 0.000 0.459 175 V N -3.847 116.027 119.914 -0.067 0.000 3.649 175 V HA 0.516 4.633 4.120 -0.005 0.000 0.275 175 V C 1.263 177.318 176.094 -0.065 0.000 1.281 175 V CA 0.479 62.745 62.300 -0.057 0.000 1.143 175 V CB -1.072 30.721 31.823 -0.050 0.000 0.892 175 V HN 1.640 nan 8.190 nan 0.000 0.441 176 G N 0.598 109.350 108.800 -0.081 0.000 2.212 176 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.255 176 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.255 176 G C 0.317 175.156 174.900 -0.101 0.000 1.062 176 G CA 0.581 45.628 45.100 -0.087 0.000 0.815 176 G HN 0.490 nan 8.290 nan 0.000 0.497 177 I N -0.976 119.518 120.570 -0.125 0.000 2.685 177 I HA 0.195 4.362 4.170 -0.005 0.000 0.251 177 I C 1.481 177.501 176.117 -0.163 0.000 1.102 177 I CA 0.829 62.039 61.300 -0.150 0.000 1.442 177 I CB -0.210 37.691 38.000 -0.164 0.000 1.194 177 I HN 0.168 nan 8.210 nan 0.000 0.448 178 L N -0.005 121.112 121.223 -0.176 0.000 2.352 178 L HA 0.382 4.719 4.340 -0.005 0.000 0.269 178 L C 0.691 177.488 176.870 -0.121 0.000 1.034 178 L CA -0.446 54.308 54.840 -0.143 0.000 0.806 178 L CB 0.504 42.470 42.059 -0.155 0.000 1.244 178 L HN -0.074 nan 8.230 nan 0.000 0.447 179 N N -1.361 117.302 118.700 -0.062 0.000 2.148 179 N HA 0.030 4.767 4.740 -0.005 0.000 0.186 179 N C -0.104 175.207 175.510 -0.331 0.000 1.031 179 N CA 1.027 54.022 53.050 -0.092 0.000 0.848 179 N CB 0.127 38.690 38.487 0.127 0.000 1.005 179 N HN 0.494 nan 8.380 nan 0.000 0.427 180 H N -1.559 117.500 119.070 -0.019 0.000 2.949 180 H HA 0.556 5.109 4.556 -0.005 0.000 0.356 180 H C -1.281 173.965 175.328 -0.137 0.000 1.212 180 H CA -0.754 55.245 56.048 -0.082 0.000 1.136 180 H CB 2.116 31.812 29.762 -0.110 0.000 1.869 180 H HN -0.281 nan 8.280 nan 0.000 0.556 181 V N 2.559 122.435 119.914 -0.064 0.000 2.532 181 V HA 0.234 4.351 4.120 -0.005 0.000 0.294 181 V C -0.435 175.563 176.094 -0.160 0.000 1.036 181 V CA -0.621 61.624 62.300 -0.091 0.000 0.876 181 V CB 1.645 33.431 31.823 -0.062 0.000 1.012 181 V HN 0.516 nan 8.190 nan 0.000 0.432 182 V N 1.812 121.612 119.914 -0.190 0.000 3.113 182 V HA 0.701 4.817 4.120 -0.005 0.000 0.316 182 V C -0.169 175.867 176.094 -0.096 0.000 1.125 182 V CA -1.137 61.042 62.300 -0.203 0.000 1.026 182 V CB 2.041 33.657 31.823 -0.344 0.000 1.080 182 V HN 0.611 nan 8.190 nan 0.000 0.444 183 E N 0.680 120.837 120.200 -0.073 0.000 2.354 183 E HA 0.218 4.565 4.350 -0.005 0.000 0.269 183 E C 1.224 177.813 176.600 -0.019 0.000 1.036 183 E CA -0.000 56.380 56.400 -0.032 0.000 0.876 183 E CB 1.778 31.466 29.700 -0.020 0.000 1.009 183 E HN 0.563 nan 8.360 nan 0.000 0.416 184 V N 3.601 123.513 119.914 -0.004 0.000 2.250 184 V HA -0.354 3.763 4.120 -0.005 0.000 0.253 184 V C 2.203 178.307 176.094 0.017 0.000 1.065 184 V CA 2.384 64.689 62.300 0.009 0.000 1.039 184 V CB -0.919 30.913 31.823 0.015 0.000 0.647 184 V HN 0.697 nan 8.190 nan 0.000 0.446 185 E N 1.430 121.640 120.200 0.017 0.000 2.171 185 E HA -0.304 4.043 4.350 -0.005 0.000 0.197 185 E C 1.749 178.368 176.600 0.032 0.000 0.997 185 E CA 2.114 58.528 56.400 0.023 0.000 0.810 185 E CB -0.478 29.235 29.700 0.021 0.000 0.738 185 E HN 0.823 nan 8.360 nan 0.000 0.467 186 E N 0.439 120.656 120.200 0.028 0.000 2.474 186 E HA 0.085 4.432 4.350 -0.005 0.000 0.194 186 E C 1.931 178.572 176.600 0.069 0.000 1.041 186 E CA -0.085 56.345 56.400 0.050 0.000 0.874 186 E CB -0.011 29.718 29.700 0.047 0.000 0.914 186 E HN 0.096 nan 8.360 nan 0.000 0.498 187 L N 1.700 122.946 121.223 0.038 0.000 1.997 187 L HA -0.290 4.047 4.340 -0.005 0.000 0.216 187 L C 2.231 179.162 176.870 0.102 0.000 1.074 187 L CA 1.993 56.863 54.840 0.050 0.000 0.763 187 L CB -0.099 41.974 42.059 0.024 0.000 0.890 187 L HN 0.093 nan 8.230 nan 0.000 0.434 188 E N -0.857 119.391 120.200 0.080 0.000 2.051 188 E HA -0.237 4.110 4.350 -0.005 0.000 0.192 188 E C 1.870 178.516 176.600 0.077 0.000 0.991 188 E CA 1.385 57.827 56.400 0.069 0.000 0.799 188 E CB -0.106 29.624 29.700 0.050 0.000 0.748 188 E HN 0.604 nan 8.360 nan 0.000 0.449 189 D N -0.090 120.363 120.400 0.089 0.000 2.095 189 D HA -0.197 4.440 4.640 -0.005 0.000 0.192 189 D C 1.822 178.176 176.300 0.090 0.000 0.990 189 D CA 1.165 55.215 54.000 0.083 0.000 0.836 189 D CB -0.462 40.390 40.800 0.086 0.000 0.979 189 D HN 0.126 nan 8.370 nan 0.000 0.447 190 F N 1.738 121.678 119.950 -0.018 0.000 2.063 190 F HA -0.326 4.198 4.527 -0.005 0.000 0.298 190 F C 2.548 178.311 175.800 -0.063 0.000 1.105 190 F CA 2.492 60.464 58.000 -0.046 0.000 1.215 190 F CB -0.596 38.371 39.000 -0.055 0.000 0.972 190 F HN -0.056 nan 8.300 nan 0.000 0.483 191 T N 1.413 116.099 114.554 0.219 0.000 2.788 191 T HA -0.191 4.156 4.350 -0.005 0.000 0.268 191 T C 2.032 176.700 174.700 -0.053 0.000 1.044 191 T CA 1.683 63.841 62.100 0.097 0.000 1.139 191 T CB -0.564 68.372 68.868 0.113 0.000 0.867 191 T HN 0.265 nan 8.240 nan 0.000 0.454 192 L N 0.548 121.736 121.223 -0.058 0.000 1.988 192 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 192 L C 3.034 179.796 176.870 -0.181 0.000 1.071 192 L CA 1.449 56.197 54.840 -0.152 0.000 0.744 192 L CB -0.667 41.341 42.059 -0.085 0.000 0.893 192 L HN 0.216 nan 8.230 nan 0.000 0.433 193 Q N -0.417 119.339 119.800 -0.073 0.000 2.096 193 Q HA -0.332 4.005 4.340 -0.005 0.000 0.208 193 Q C 2.296 178.247 176.000 -0.081 0.000 0.993 193 Q CA 2.599 58.385 55.803 -0.028 0.000 0.862 193 Q CB -0.256 28.400 28.738 -0.136 0.000 0.915 193 Q HN 0.466 nan 8.270 nan 0.000 0.416 194 M N -0.396 119.063 119.600 -0.235 0.000 2.108 194 M HA -0.185 4.292 4.480 -0.005 0.000 0.261 194 M C 1.991 178.241 176.300 -0.085 0.000 1.066 194 M CA 1.952 57.117 55.300 -0.226 0.000 1.107 194 M CB -0.131 32.270 32.600 -0.332 0.000 1.356 194 M HN 0.197 nan 8.290 nan 0.000 0.406 195 A N -0.328 122.426 122.820 -0.111 0.000 1.930 195 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 195 A C 1.877 179.437 177.584 -0.041 0.000 1.175 195 A CA 1.696 53.678 52.037 -0.092 0.000 0.627 195 A CB -1.163 17.748 19.000 -0.149 0.000 0.815 195 A HN 0.694 nan 8.150 nan 0.000 0.443 196 H N -1.166 117.912 119.070 0.013 0.000 2.293 196 H HA -0.145 4.408 4.556 -0.005 0.000 0.300 196 H C 2.121 177.473 175.328 0.040 0.000 1.082 196 H CA 1.746 57.804 56.048 0.017 0.000 1.308 196 H CB -0.702 29.062 29.762 0.005 0.000 1.375 196 H HN 0.692 nan 8.280 nan 0.000 0.495 197 H N 1.206 120.318 119.070 0.070 0.000 2.289 197 H HA -0.105 4.447 4.556 -0.005 0.000 0.296 197 H C 2.341 177.673 175.328 0.006 0.000 1.091 197 H CA 1.630 57.686 56.048 0.014 0.000 1.274 197 H CB -0.362 29.381 29.762 -0.031 0.000 1.364 197 H HN 0.255 nan 8.280 nan 0.000 0.490 198 I N 1.016 121.730 120.570 0.240 0.000 2.700 198 I HA -0.200 3.966 4.170 -0.005 0.000 0.261 198 I C 2.212 178.376 176.117 0.078 0.000 1.219 198 I CA 1.370 62.766 61.300 0.159 0.000 1.463 198 I CB -0.222 37.832 38.000 0.090 0.000 1.092 198 I HN 0.271 nan 8.210 nan 0.000 0.452 199 S N -0.908 114.834 115.700 0.070 0.000 2.605 199 S HA 0.083 4.550 4.470 -0.005 0.000 0.217 199 S C 1.394 176.006 174.600 0.019 0.000 0.958 199 S CA -0.088 58.142 58.200 0.050 0.000 0.919 199 S CB -0.120 63.126 63.200 0.077 0.000 0.780 199 S HN 0.438 nan 8.310 nan 0.000 0.507 200 E N 1.099 121.287 120.200 -0.019 0.000 2.318 200 E HA 0.086 4.433 4.350 -0.005 0.000 0.193 200 E C 0.217 176.784 176.600 -0.055 0.000 0.998 200 E CA 0.285 56.647 56.400 -0.064 0.000 0.859 200 E CB 0.269 29.871 29.700 -0.164 0.000 0.812 200 E HN 0.518 nan 8.360 nan 0.000 0.492 201 K N 0.543 120.922 120.400 -0.036 0.000 2.138 201 K HA 0.281 4.598 4.320 -0.005 0.000 0.251 201 K C -0.075 176.520 176.600 -0.009 0.000 1.015 201 K CA -0.187 56.089 56.287 -0.019 0.000 0.917 201 K CB 0.634 33.135 32.500 0.003 0.000 1.021 201 K HN -0.101 nan 8.250 nan 0.000 0.485 202 A N 3.840 126.655 122.820 -0.009 0.000 2.901 202 A HA 0.072 4.389 4.320 -0.005 0.000 0.289 202 A C -1.155 176.424 177.584 -0.007 0.000 1.779 202 A CA -1.000 51.032 52.037 -0.009 0.000 1.352 202 A CB -0.753 18.242 19.000 -0.009 0.000 1.008 202 A HN 0.437 nan 8.150 nan 0.000 0.596 203 P HA -0.264 nan 4.420 nan 0.000 0.219 203 P C 1.310 178.598 177.300 -0.020 0.000 1.153 203 P CA 1.358 64.451 63.100 -0.013 0.000 0.865 203 P CB 0.040 31.731 31.700 -0.016 0.000 0.788 204 L N -1.509 119.703 121.223 -0.019 0.000 2.217 204 L HA -0.079 4.257 4.340 -0.005 0.000 0.211 204 L C 2.728 179.588 176.870 -0.017 0.000 1.107 204 L CA 1.314 56.141 54.840 -0.022 0.000 0.783 204 L CB -1.019 41.029 42.059 -0.019 0.000 0.919 204 L HN -0.051 nan 8.230 nan 0.000 0.442 205 A N 0.560 123.373 122.820 -0.012 0.000 1.841 205 A HA -0.162 4.155 4.320 -0.005 0.000 0.214 205 A C 2.218 179.798 177.584 -0.008 0.000 1.195 205 A CA 1.425 53.458 52.037 -0.008 0.000 0.611 205 A CB -0.704 18.293 19.000 -0.004 0.000 0.835 205 A HN 0.281 nan 8.150 nan 0.000 0.443 206 I N 0.085 120.652 120.570 -0.005 0.000 2.185 206 I HA -0.375 3.792 4.170 -0.005 0.000 0.246 206 I C 2.921 179.031 176.117 -0.011 0.000 1.088 206 I CA 1.279 62.577 61.300 -0.003 0.000 1.347 206 I CB -0.366 37.636 38.000 0.002 0.000 1.041 206 I HN 0.392 nan 8.210 nan 0.000 0.415 207 A N -0.148 122.659 122.820 -0.023 0.000 1.933 207 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 207 A C 2.495 180.063 177.584 -0.027 0.000 1.175 207 A CA 1.885 53.901 52.037 -0.036 0.000 0.628 207 A CB -0.861 18.108 19.000 -0.053 0.000 0.814 207 A HN 0.314 nan 8.150 nan 0.000 0.444 208 V N -0.267 119.635 119.914 -0.020 0.000 2.407 208 V HA -0.124 3.993 4.120 -0.005 0.000 0.245 208 V C 2.236 178.324 176.094 -0.010 0.000 1.041 208 V CA 1.717 64.008 62.300 -0.015 0.000 1.040 208 V CB -0.321 31.495 31.823 -0.013 0.000 0.671 208 V HN 0.570 nan 8.190 nan 0.000 0.455 209 I N 0.385 120.950 120.570 -0.007 0.000 2.142 209 I HA -0.258 3.909 4.170 -0.005 0.000 0.240 209 I C 2.496 178.610 176.117 -0.005 0.000 1.078 209 I CA 2.183 63.480 61.300 -0.005 0.000 1.343 209 I CB -0.460 37.539 38.000 -0.002 0.000 1.046 209 I HN 0.310 nan 8.210 nan 0.000 0.405 210 K N 1.070 121.467 120.400 -0.005 0.000 2.286 210 K HA -0.274 4.043 4.320 -0.005 0.000 0.203 210 K C 1.888 178.485 176.600 -0.006 0.000 1.045 210 K CA 1.868 58.154 56.287 -0.003 0.000 0.935 210 K CB -0.008 32.494 32.500 0.003 0.000 0.737 210 K HN 0.199 nan 8.250 nan 0.000 0.460 211 E N 0.555 120.750 120.200 -0.008 0.000 2.250 211 E HA -0.053 4.294 4.350 -0.005 0.000 0.192 211 E C 1.280 177.877 176.600 -0.005 0.000 0.986 211 E CA 0.945 57.340 56.400 -0.007 0.000 0.849 211 E CB 0.208 29.902 29.700 -0.010 0.000 0.797 211 E HN 0.455 nan 8.360 nan 0.000 0.482 212 E N 0.156 120.352 120.200 -0.005 0.000 2.028 212 E HA -0.082 4.265 4.350 -0.005 0.000 0.190 212 E C 2.103 178.699 176.600 -0.006 0.000 0.984 212 E CA 0.967 57.365 56.400 -0.003 0.000 0.800 212 E CB -0.103 29.596 29.700 -0.002 0.000 0.758 212 E HN 0.252 nan 8.360 nan 0.000 0.448 213 L N 0.957 122.174 121.223 -0.010 0.000 2.081 213 L HA -0.245 4.092 4.340 -0.005 0.000 0.212 213 L C 2.798 179.651 176.870 -0.028 0.000 1.080 213 L CA 1.344 56.173 54.840 -0.018 0.000 0.754 213 L CB -0.472 41.575 42.059 -0.019 0.000 0.893 213 L HN 0.125 nan 8.230 nan 0.000 0.433 214 R N 0.101 120.587 120.500 -0.024 0.000 2.075 214 R HA -0.123 4.214 4.340 -0.005 0.000 0.232 214 R C 2.120 178.404 176.300 -0.027 0.000 1.126 214 R CA 1.358 57.439 56.100 -0.032 0.000 0.963 214 R CB -0.167 30.121 30.300 -0.020 0.000 0.858 214 R HN 0.171 nan 8.270 nan 0.000 0.435 215 V N 1.405 121.314 119.914 -0.009 0.000 2.720 215 V HA -0.194 3.923 4.120 -0.005 0.000 0.256 215 V C 2.210 178.310 176.094 0.010 0.000 1.082 215 V CA 1.320 63.623 62.300 0.005 0.000 1.101 215 V CB -0.234 31.595 31.823 0.010 0.000 0.693 215 V HN 0.335 nan 8.190 nan 0.000 0.479 216 L N -0.030 121.192 121.223 -0.002 0.000 2.084 216 L HA 0.104 4.441 4.340 -0.005 0.000 0.202 216 L C 2.533 179.396 176.870 -0.013 0.000 1.074 216 L CA 1.434 56.277 54.840 0.005 0.000 0.757 216 L CB -0.981 41.077 42.059 -0.002 0.000 0.918 216 L HN 0.419 nan 8.230 nan 0.000 0.444 217 G N -0.902 107.861 108.800 -0.063 0.000 2.653 217 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.212 217 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.212 217 G C 1.235 176.017 174.900 -0.197 0.000 1.138 217 G CA 0.282 45.296 45.100 -0.144 0.000 0.782 217 G HN 0.344 nan 8.290 nan 0.000 0.535 218 E N -0.317 119.842 120.200 -0.067 0.000 2.526 218 E HA 0.194 4.540 4.350 -0.005 0.000 0.208 218 E C 2.020 178.713 176.600 0.154 0.000 0.997 218 E CA 0.040 56.453 56.400 0.021 0.000 0.961 218 E CB 0.670 30.379 29.700 0.016 0.000 1.030 218 E HN 0.320 nan 8.360 nan 0.000 0.483 219 A N 1.014 123.919 122.820 0.142 0.000 2.247 219 A HA -0.073 4.244 4.320 -0.005 0.000 0.205 219 A C 0.235 178.008 177.584 0.315 0.000 1.261 219 A CA 0.350 52.501 52.037 0.189 0.000 0.853 219 A CB -0.816 18.266 19.000 0.137 0.000 0.793 219 A HN 0.221 nan 8.150 nan 0.000 0.487 220 H N 0.725 119.897 119.070 0.169 0.000 2.690 220 H HA 0.310 4.863 4.556 -0.004 0.000 0.289 220 H C 0.280 175.691 175.328 0.138 0.000 1.089 220 H CA 0.159 56.288 56.048 0.136 0.000 1.299 220 H CB 0.854 30.684 29.762 0.113 0.000 1.405 220 H HN 0.390 nan 8.280 nan 0.000 0.463 221 T N 2.515 117.163 114.554 0.156 0.000 2.930 221 T HA 0.661 5.008 4.350 -0.005 0.000 0.290 221 T C -0.335 174.389 174.700 0.039 0.000 1.052 221 T CA -0.960 61.217 62.100 0.128 0.000 1.017 221 T CB 2.174 71.096 68.868 0.089 0.000 1.137 221 T HN 0.676 nan 8.240 nan 0.000 0.511 222 M N 2.070 121.639 119.600 -0.052 0.000 2.490 222 M HA 0.402 4.879 4.480 -0.005 0.000 0.286 222 M C -1.141 174.860 176.300 -0.498 0.000 1.185 222 M CA -1.035 54.149 55.300 -0.194 0.000 0.912 222 M CB 1.948 34.508 32.600 -0.068 0.000 1.744 222 M HN 0.824 nan 8.290 nan 0.000 0.494 223 N N 2.285 120.782 118.700 -0.338 0.000 2.305 223 N HA 0.022 4.759 4.740 -0.005 0.000 0.232 223 N C 0.270 175.530 175.510 -0.417 0.000 1.274 223 N CA 0.909 53.769 53.050 -0.316 0.000 0.870 223 N CB 0.603 38.990 38.487 -0.167 0.000 1.105 223 N HN 0.859 nan 8.380 nan 0.000 0.436 224 S N 0.849 116.386 115.700 -0.272 0.000 2.368 224 S HA -0.255 4.211 4.470 -0.005 0.000 0.226 224 S C 1.151 175.691 174.600 -0.100 0.000 1.044 224 S CA 1.769 59.862 58.200 -0.179 0.000 1.062 224 S CB -0.599 62.548 63.200 -0.088 0.000 0.931 224 S HN 0.761 nan 8.310 nan 0.000 0.440 225 D N 0.997 121.348 120.400 -0.080 0.000 2.108 225 D HA -0.119 4.518 4.640 -0.005 0.000 0.190 225 D C 2.187 178.483 176.300 -0.007 0.000 0.995 225 D CA 1.245 55.225 54.000 -0.033 0.000 0.834 225 D CB -0.219 40.558 40.800 -0.037 0.000 0.967 225 D HN 0.197 nan 8.370 nan 0.000 0.446 226 E N -0.383 119.794 120.200 -0.038 0.000 2.147 226 E HA -0.195 4.152 4.350 -0.005 0.000 0.199 226 E C 2.330 179.019 176.600 0.149 0.000 1.005 226 E CA 0.759 57.172 56.400 0.021 0.000 0.810 226 E CB -0.426 29.267 29.700 -0.012 0.000 0.736 226 E HN 0.523 nan 8.360 nan 0.000 0.460 227 F N 0.964 120.918 119.950 0.008 0.000 2.084 227 F HA -0.130 4.397 4.527 -0.001 0.000 0.296 227 F C 2.474 178.280 175.800 0.010 0.000 1.111 227 F CA 0.526 58.532 58.000 0.012 0.000 1.224 227 F CB -0.135 38.874 39.000 0.014 0.000 0.991 227 F HN 0.035 nan 8.300 nan 0.000 0.471 228 E N 0.286 120.601 120.200 0.192 0.000 2.160 228 E HA -0.248 4.099 4.350 -0.005 0.000 0.195 228 E C 2.052 178.700 176.600 0.080 0.000 0.991 228 E CA 0.821 57.288 56.400 0.111 0.000 0.810 228 E CB -0.249 29.494 29.700 0.073 0.000 0.742 228 E HN 0.302 nan 8.360 nan 0.000 0.466 229 R N 0.858 121.404 120.500 0.077 0.000 2.080 229 R HA -0.164 4.173 4.340 -0.005 0.000 0.236 229 R C 2.160 178.490 176.300 0.049 0.000 1.137 229 R CA 1.544 57.675 56.100 0.053 0.000 0.943 229 R CB -0.113 30.215 30.300 0.046 0.000 0.846 229 R HN 0.134 nan 8.270 nan 0.000 0.431 230 I N 1.141 121.752 120.570 0.069 0.000 2.493 230 I HA -0.220 3.947 4.170 -0.005 0.000 0.254 230 I C 2.485 178.612 176.117 0.018 0.000 1.160 230 I CA 1.147 62.473 61.300 0.044 0.000 1.445 230 I CB -1.124 36.912 38.000 0.061 0.000 1.086 230 I HN 0.478 nan 8.210 nan 0.000 0.433 231 Q N 1.324 121.147 119.800 0.038 0.000 2.123 231 Q HA -0.117 4.220 4.340 -0.005 0.000 0.199 231 Q C 2.173 178.180 176.000 0.012 0.000 0.966 231 Q CA 1.718 57.536 55.803 0.024 0.000 0.845 231 Q CB -0.074 28.692 28.738 0.048 0.000 0.907 231 Q HN 0.480 nan 8.270 nan 0.000 0.439 232 G N 1.387 110.199 108.800 0.020 0.000 2.480 232 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.216 232 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.216 232 G C 1.523 176.416 174.900 -0.012 0.000 1.200 232 G CA 1.308 46.415 45.100 0.013 0.000 0.782 232 G HN 0.360 nan 8.290 nan 0.000 0.554 233 M N -0.034 119.554 119.600 -0.020 0.000 2.144 233 M HA -0.078 4.399 4.480 -0.005 0.000 0.260 233 M C 2.673 178.910 176.300 -0.106 0.000 1.067 233 M CA 1.356 56.627 55.300 -0.047 0.000 1.095 233 M CB -0.381 32.196 32.600 -0.038 0.000 1.365 233 M HN 0.127 nan 8.290 nan 0.000 0.406 234 R N -0.166 120.265 120.500 -0.114 0.000 2.073 234 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 234 R C 2.495 178.610 176.300 -0.307 0.000 1.134 234 R CA 1.274 57.234 56.100 -0.234 0.000 0.952 234 R CB -0.439 29.765 30.300 -0.160 0.000 0.850 234 R HN 0.360 nan 8.270 nan 0.000 0.433 235 R N 0.765 121.213 120.500 -0.087 0.000 2.080 235 R HA -0.141 4.196 4.340 -0.005 0.000 0.236 235 R C 2.094 178.388 176.300 -0.011 0.000 1.137 235 R CA 1.804 57.922 56.100 0.031 0.000 0.943 235 R CB -0.405 29.933 30.300 0.063 0.000 0.846 235 R HN 0.240 nan 8.270 nan 0.000 0.431 236 A N 0.155 122.952 122.820 -0.038 0.000 2.024 236 A HA -0.109 4.208 4.320 -0.005 0.000 0.220 236 A C 2.211 179.758 177.584 -0.061 0.000 1.164 236 A CA 1.560 53.582 52.037 -0.025 0.000 0.643 236 A CB -0.307 18.681 19.000 -0.019 0.000 0.806 236 A HN 0.255 nan 8.150 nan 0.000 0.451 237 V N -1.851 117.948 119.914 -0.192 0.000 2.951 237 V HA -0.172 3.945 4.120 -0.005 0.000 0.255 237 V C 2.081 178.028 176.094 -0.245 0.000 1.088 237 V CA 1.128 63.286 62.300 -0.237 0.000 1.109 237 V CB -0.934 30.671 31.823 -0.363 0.000 0.724 237 V HN 0.709 nan 8.190 nan 0.000 0.471 238 Y N 0.436 120.641 120.300 -0.158 0.000 2.114 238 Y HA -0.171 4.376 4.550 -0.005 0.000 0.284 238 Y C 2.441 178.380 175.900 0.065 0.000 1.119 238 Y CA 1.108 59.078 58.100 -0.215 0.000 1.108 238 Y CB -0.166 38.200 38.460 -0.155 0.000 0.995 238 Y HN 0.242 nan 8.280 nan 0.000 0.491 239 D N 0.530 121.068 120.400 0.230 0.000 2.411 239 D HA -0.094 4.543 4.640 -0.005 0.000 0.226 239 D C 0.941 177.351 176.300 0.184 0.000 0.988 239 D CA 0.618 54.733 54.000 0.191 0.000 0.938 239 D CB -0.489 40.384 40.800 0.123 0.000 0.883 239 D HN 0.099 nan 8.370 nan 0.000 0.525 240 S N -0.031 115.788 115.700 0.197 0.000 2.580 240 S HA 0.007 4.474 4.470 -0.005 0.000 0.266 240 S C 1.208 175.954 174.600 0.242 0.000 1.354 240 S CA -0.207 58.111 58.200 0.197 0.000 1.008 240 S CB 1.770 65.074 63.200 0.172 0.000 0.898 240 S HN 0.028 nan 8.310 nan 0.000 0.555 241 E N 0.537 120.871 120.200 0.223 0.000 2.140 241 E HA -0.020 4.327 4.350 -0.005 0.000 0.191 241 E C 1.177 177.893 176.600 0.194 0.000 0.973 241 E CA 0.587 57.107 56.400 0.199 0.000 0.829 241 E CB -0.064 29.784 29.700 0.246 0.000 0.781 241 E HN 0.738 nan 8.360 nan 0.000 0.466 242 D N -0.169 120.363 120.400 0.220 0.000 2.182 242 D HA -0.191 4.446 4.640 -0.005 0.000 0.201 242 D C 1.442 177.967 176.300 0.375 0.000 0.986 242 D CA 0.681 54.859 54.000 0.297 0.000 0.847 242 D CB -0.083 40.897 40.800 0.299 0.000 0.942 242 D HN 0.136 nan 8.370 nan 0.000 0.467 243 Y N 1.891 122.291 120.300 0.167 0.000 2.006 243 Y HA -0.293 4.255 4.550 -0.004 0.000 0.266 243 Y C 2.174 178.163 175.900 0.147 0.000 1.133 243 Y CA 1.738 59.931 58.100 0.155 0.000 1.098 243 Y CB -0.956 37.593 38.460 0.148 0.000 0.969 243 Y HN -0.029 nan 8.280 nan 0.000 0.482 244 Q N 0.124 119.866 119.800 -0.097 0.000 2.082 244 Q HA -0.321 4.016 4.340 -0.005 0.000 0.211 244 Q C 2.128 178.063 176.000 -0.109 0.000 1.002 244 Q CA 2.349 58.008 55.803 -0.241 0.000 0.868 244 Q CB -0.929 27.752 28.738 -0.095 0.000 0.931 244 Q HN 0.707 nan 8.270 nan 0.000 0.414 245 E N 0.511 120.707 120.200 -0.006 0.000 2.273 245 E HA -0.141 4.206 4.350 -0.005 0.000 0.198 245 E C 1.862 178.456 176.600 -0.010 0.000 1.002 245 E CA 1.524 57.908 56.400 -0.028 0.000 0.828 245 E CB -0.594 29.076 29.700 -0.050 0.000 0.747 245 E HN 0.393 nan 8.360 nan 0.000 0.491 246 G N 0.341 109.211 108.800 0.118 0.000 2.404 246 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.214 246 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.214 246 G C 1.565 176.531 174.900 0.111 0.000 1.189 246 G CA 1.017 46.253 45.100 0.227 0.000 0.789 246 G HN 0.191 nan 8.290 nan 0.000 0.533 247 M N 0.649 120.249 119.600 0.000 0.000 2.084 247 M HA -0.106 4.371 4.480 -0.005 0.000 0.259 247 M C 2.389 178.712 176.300 0.039 0.000 1.072 247 M CA 1.526 56.821 55.300 -0.009 0.000 1.107 247 M CB -1.365 31.152 32.600 -0.138 0.000 1.299 247 M HN 0.321 nan 8.290 nan 0.000 0.413 248 N N 0.519 119.205 118.700 -0.024 0.000 2.103 248 N HA -0.268 4.469 4.740 -0.005 0.000 0.200 248 N C 1.743 177.249 175.510 -0.006 0.000 1.016 248 N CA 1.773 54.807 53.050 -0.026 0.000 0.890 248 N CB -0.373 38.086 38.487 -0.047 0.000 1.075 248 N HN 0.412 nan 8.380 nan 0.000 0.506 249 A N 0.855 123.673 122.820 -0.002 0.000 1.909 249 A HA -0.277 4.040 4.320 -0.005 0.000 0.221 249 A C 2.040 179.657 177.584 0.056 0.000 1.223 249 A CA 1.873 53.911 52.037 0.002 0.000 0.658 249 A CB -1.285 17.707 19.000 -0.014 0.000 0.831 249 A HN 0.478 nan 8.150 nan 0.000 0.462 250 F N -0.402 119.516 119.950 -0.054 0.000 2.031 250 F HA -0.173 4.351 4.527 -0.005 0.000 0.295 250 F C 2.045 177.804 175.800 -0.068 0.000 1.133 250 F CA 1.606 59.571 58.000 -0.059 0.000 1.188 250 F CB -0.183 38.780 39.000 -0.063 0.000 0.974 250 F HN 0.171 nan 8.300 nan 0.000 0.473 251 L N 0.720 121.891 121.223 -0.087 0.000 2.051 251 L HA -0.267 4.070 4.340 -0.005 0.000 0.214 251 L C 2.018 178.784 176.870 -0.175 0.000 1.076 251 L CA 1.852 56.592 54.840 -0.166 0.000 0.758 251 L CB -1.180 40.846 42.059 -0.055 0.000 0.890 251 L HN 0.240 nan 8.230 nan 0.000 0.433 252 E N -0.509 119.620 120.200 -0.118 0.000 2.489 252 E HA -0.015 4.332 4.350 -0.005 0.000 0.193 252 E C -0.078 176.447 176.600 -0.125 0.000 1.057 252 E CA -0.165 56.173 56.400 -0.103 0.000 0.866 252 E CB 0.160 29.820 29.700 -0.067 0.000 0.916 252 E HN 0.196 nan 8.360 nan 0.000 0.500 253 K N 1.097 121.382 120.400 -0.191 0.000 4.075 253 K HA -0.261 4.056 4.320 -0.005 0.000 0.278 253 K C -0.447 176.100 176.600 -0.088 0.000 0.862 253 K CA 0.775 56.947 56.287 -0.191 0.000 0.762 253 K CB -1.733 30.616 32.500 -0.252 0.000 1.660 253 K HN 0.311 nan 8.250 nan 0.000 0.437 254 R N -0.759 119.714 120.500 -0.046 0.000 2.771 254 R HA 0.392 4.729 4.340 -0.005 0.000 0.274 254 R C -0.829 175.462 176.300 -0.016 0.000 0.987 254 R CA -1.315 54.765 56.100 -0.034 0.000 0.908 254 R CB 1.576 31.847 30.300 -0.047 0.000 1.213 254 R HN 0.091 nan 8.270 nan 0.000 0.468 255 K N 3.212 123.599 120.400 -0.022 0.000 2.383 255 K HA 0.188 4.505 4.320 -0.005 0.000 0.286 255 K C -1.906 174.641 176.600 -0.088 0.000 1.051 255 K CA -1.405 54.867 56.287 -0.024 0.000 0.974 255 K CB 0.626 33.118 32.500 -0.013 0.000 0.968 255 K HN 0.492 nan 8.250 nan 0.000 0.475 256 P HA 0.077 nan 4.420 nan 0.000 0.272 256 P C -1.149 175.859 177.300 -0.487 0.000 1.240 256 P CA -0.335 62.542 63.100 -0.370 0.000 0.791 256 P CB 0.538 31.895 31.700 -0.571 0.000 0.978 257 N N 0.825 119.154 118.700 -0.618 0.000 2.576 257 N HA 0.261 4.998 4.740 -0.005 0.000 0.269 257 N C -1.270 173.932 175.510 -0.514 0.000 1.058 257 N CA -0.349 52.436 53.050 -0.443 0.000 0.860 257 N CB 0.499 38.860 38.487 -0.211 0.000 1.249 257 N HN 0.214 nan 8.380 nan 0.000 0.525 258 F N 1.754 121.684 119.950 -0.034 0.000 2.396 258 F HA 0.219 4.744 4.527 -0.005 0.000 0.343 258 F C 1.478 177.220 175.800 -0.096 0.000 1.104 258 F CA -0.590 57.376 58.000 -0.056 0.000 1.161 258 F CB 1.478 40.452 39.000 -0.042 0.000 1.146 258 F HN 0.162 nan 8.300 nan 0.000 0.522 259 V N 1.709 121.633 119.914 0.017 0.000 2.788 259 V HA 0.239 4.356 4.120 -0.005 0.000 0.241 259 V C 1.456 177.423 176.094 -0.213 0.000 1.083 259 V CA 1.056 63.249 62.300 -0.178 0.000 1.103 259 V CB 0.107 31.677 31.823 -0.422 0.000 0.800 259 V HN 1.118 nan 8.190 nan 0.000 0.476 260 G N 0.252 108.941 108.800 -0.186 0.000 2.173 260 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.142 260 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.142 260 G C 0.038 174.929 174.900 -0.015 0.000 1.019 260 G CA 0.205 45.254 45.100 -0.085 0.000 0.699 260 G HN 1.017 nan 8.290 nan 0.000 0.495 261 H N 0.000 119.109 119.070 0.064 0.000 2.539 261 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 261 H CA 0.000 56.082 56.048 0.057 0.000 1.023 261 H CB 0.000 29.787 29.762 0.041 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496