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 3il4_1_D DATA FIRST_RESID 6 DATA SEQUENCE KNYARISXTS RYVPENXVTN HQLSEMMDTS DEWIHSRTGI SERRIVTQEN DATA SEQUENCE TSDLCHQVAK QLLEKSGKQA SEIDFILVAT VTPDFNMPSV ACQVQGAIGA DATA SEQUENCE TEAFAFDISA ACSGFVYALS MAEKLVLSGR YQTGLVIGGE TFSKMLDWTD DATA SEQUENCE RSTAVLFGDG AAGVLIEAAE TPHFLNEKLQ ADGQRWTALT SGYTINESPF DATA SEQUENCE YQGHKXXSKT LQMEGRSIFD FAIKDVSQNI LSLVTDETVD YLLLHQASVR DATA SEQUENCE IIDKIARKTK ISREKFLTNM DKYGNTSAAS IPILLDEAVE NGTLILGSQQ DATA SEQUENCE RVVLTGFGGG LTWGSLLLTL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.507 176.600 -0.154 0.000 0.988 6 K CA 0.000 56.185 56.287 -0.169 0.000 0.838 6 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 7 N N 0.691 119.227 118.700 -0.274 0.000 2.235 7 N HA 0.036 4.776 4.740 0.000 0.000 0.231 7 N C -0.941 174.600 175.510 0.052 0.000 1.177 7 N CA -0.231 52.755 53.050 -0.106 0.000 0.874 7 N CB 0.117 38.555 38.487 -0.081 0.000 1.097 7 N HN 0.099 nan 8.380 nan 0.000 0.518 8 Y N 1.926 122.284 120.300 0.097 0.000 2.383 8 Y HA 0.595 5.145 4.550 0.000 0.000 0.344 8 Y C 0.956 176.947 175.900 0.152 0.000 0.986 8 Y CA -1.808 56.381 58.100 0.148 0.000 1.175 8 Y CB 0.590 39.168 38.460 0.197 0.000 1.152 8 Y HN 0.104 nan 8.280 nan 0.000 0.511 9 A N 5.128 128.153 122.820 0.341 0.000 2.313 9 A HA 0.823 5.143 4.320 0.000 0.000 0.261 9 A C 0.057 177.841 177.584 0.333 0.000 1.090 9 A CA -0.510 51.689 52.037 0.269 0.000 0.807 9 A CB 0.403 19.479 19.000 0.126 0.000 1.055 9 A HN 0.916 nan 8.150 nan 0.000 0.492 10 R N -0.293 120.311 120.500 0.173 0.000 2.644 10 R HA 0.513 4.853 4.340 0.000 0.000 0.257 10 R C -1.823 174.470 176.300 -0.011 0.000 1.082 10 R CA -0.629 55.383 56.100 -0.146 0.000 0.927 10 R CB 0.260 30.008 30.300 -0.920 0.000 1.258 10 R HN 0.437 nan 8.270 nan 0.000 0.459 11 I N 3.178 123.742 120.570 -0.009 0.000 2.452 11 I HA 0.227 4.397 4.170 0.000 0.000 0.287 11 I C 0.352 176.468 176.117 -0.001 0.000 1.079 11 I CA 0.146 61.473 61.300 0.045 0.000 1.387 11 I CB 1.130 39.170 38.000 0.067 0.000 1.404 11 I HN 0.907 nan 8.210 nan 0.000 0.522 15 S N -0.170 115.526 115.700 -0.007 0.000 2.580 15 S HA 0.737 5.207 4.470 0.000 0.000 0.281 15 S C -1.659 172.934 174.600 -0.011 0.000 1.129 15 S CA -0.800 57.398 58.200 -0.004 0.000 0.862 15 S CB 1.267 64.471 63.200 0.006 0.000 1.090 15 S HN 1.257 nan 8.310 nan 0.000 0.451 16 R N 1.683 122.184 120.500 0.002 0.000 2.836 16 R HA 0.803 5.143 4.340 0.000 0.000 0.269 16 R C -2.121 174.234 176.300 0.093 0.000 1.010 16 R CA -0.885 55.215 56.100 -0.000 0.000 0.930 16 R CB 1.279 31.529 30.300 -0.082 0.000 1.218 16 R HN 0.611 nan 8.270 nan 0.000 0.473 17 Y N 0.832 121.104 120.300 -0.047 0.000 2.376 17 Y HA 0.433 4.983 4.550 0.000 0.000 0.321 17 Y C -1.821 174.086 175.900 0.011 0.000 1.189 17 Y CA -0.577 57.515 58.100 -0.013 0.000 1.069 17 Y CB 2.034 40.483 38.460 -0.019 0.000 1.292 17 Y HN 0.724 nan 8.280 nan 0.000 0.430 18 V N 3.078 122.708 119.914 -0.473 0.000 2.962 18 V HA 0.809 4.929 4.120 0.000 0.000 0.313 18 V C -2.919 172.962 176.094 -0.354 0.000 1.099 18 V CA -2.950 59.240 62.300 -0.184 0.000 0.971 18 V CB 1.868 33.724 31.823 0.055 0.000 1.028 18 V HN 0.629 nan 8.190 nan 0.000 0.430 19 P HA 0.166 nan 4.420 nan 0.000 0.266 19 P C 0.667 177.932 177.300 -0.058 0.000 1.195 19 P CA 0.221 63.321 63.100 0.001 0.000 0.768 19 P CB 0.575 32.323 31.700 0.080 0.000 0.838 20 E N 1.064 121.239 120.200 -0.042 0.000 2.077 20 E HA -0.199 4.151 4.350 0.000 0.000 0.193 20 E C 1.003 177.590 176.600 -0.021 0.000 0.989 20 E CA 0.785 57.160 56.400 -0.042 0.000 0.800 20 E CB -0.179 29.513 29.700 -0.014 0.000 0.746 20 E HN 0.502 nan 8.360 nan 0.000 0.452 24 T N 0.184 114.781 114.554 0.073 0.000 2.881 24 T HA 0.376 4.726 4.350 0.000 0.000 0.278 24 T C 0.929 175.690 174.700 0.101 0.000 0.982 24 T CA -0.367 61.796 62.100 0.105 0.000 0.989 24 T CB 1.143 70.114 68.868 0.171 0.000 1.058 24 T HN 0.452 nan 8.240 nan 0.000 0.529 25 N N -0.061 118.674 118.700 0.058 0.000 2.364 25 N HA -0.047 4.693 4.740 0.000 0.000 0.183 25 N C 1.472 176.921 175.510 -0.102 0.000 1.022 25 N CA 1.070 54.101 53.050 -0.033 0.000 0.883 25 N CB -0.575 37.849 38.487 -0.106 0.000 0.965 25 N HN 0.716 nan 8.380 nan 0.000 0.438 26 H N 0.152 119.252 119.070 0.050 0.000 2.363 26 H HA 0.087 4.643 4.556 0.000 0.000 0.301 26 H C 1.749 177.098 175.328 0.034 0.000 1.074 26 H CA 1.029 57.099 56.048 0.037 0.000 1.354 26 H CB 0.037 29.811 29.762 0.021 0.000 1.397 26 H HN 0.326 nan 8.280 nan 0.000 0.516 27 Q N 0.274 120.163 119.800 0.147 0.000 2.167 27 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 27 Q C 2.010 178.053 176.000 0.072 0.000 0.970 27 Q CA 0.963 56.817 55.803 0.085 0.000 0.855 27 Q CB 0.067 28.839 28.738 0.057 0.000 0.911 27 Q HN 0.487 nan 8.270 nan 0.000 0.438 28 L N 0.752 122.026 121.223 0.086 0.000 2.131 28 L HA -0.106 4.234 4.340 0.000 0.000 0.206 28 L C 2.620 179.534 176.870 0.074 0.000 1.087 28 L CA 1.215 56.117 54.840 0.104 0.000 0.767 28 L CB -0.577 41.565 42.059 0.140 0.000 0.917 28 L HN 0.282 nan 8.230 nan 0.000 0.441 29 S N -0.792 114.937 115.700 0.048 0.000 2.469 29 S HA -0.249 4.221 4.470 0.000 0.000 0.238 29 S C 1.612 176.233 174.600 0.036 0.000 0.998 29 S CA 1.261 59.478 58.200 0.029 0.000 0.957 29 S CB -0.314 62.895 63.200 0.016 0.000 0.764 29 S HN 0.526 nan 8.310 nan 0.000 0.514 30 E N -0.254 119.974 120.200 0.047 0.000 2.479 30 E HA 0.228 4.578 4.350 0.000 0.000 0.193 30 E C 1.388 178.009 176.600 0.035 0.000 1.049 30 E CA 0.033 56.457 56.400 0.039 0.000 0.870 30 E CB 0.008 29.734 29.700 0.043 0.000 0.944 30 E HN 0.633 nan 8.360 nan 0.000 0.492 31 M N -0.564 119.064 119.600 0.046 0.000 2.470 31 M HA 0.272 4.752 4.480 0.000 0.000 0.262 31 M C 0.233 176.566 176.300 0.056 0.000 1.211 31 M CA 0.345 55.678 55.300 0.055 0.000 1.125 31 M CB 0.820 33.469 32.600 0.082 0.000 1.480 31 M HN 0.002 nan 8.290 nan 0.000 0.541 32 M N -1.271 118.357 119.600 0.046 0.000 2.744 32 M HA 0.293 4.773 4.480 0.000 0.000 0.283 32 M C -1.012 175.282 176.300 -0.010 0.000 1.275 32 M CA -0.764 54.547 55.300 0.020 0.000 0.796 32 M CB 1.208 33.819 32.600 0.018 0.000 1.739 32 M HN -0.271 nan 8.290 nan 0.000 0.454 33 D N 1.276 121.652 120.400 -0.041 0.000 2.619 33 D HA 0.297 4.937 4.640 0.000 0.000 0.224 33 D C -1.092 175.142 176.300 -0.110 0.000 1.133 33 D CA 0.482 54.444 54.000 -0.062 0.000 1.017 33 D CB 0.282 41.040 40.800 -0.070 0.000 1.077 33 D HN 0.552 nan 8.370 nan 0.000 0.503 34 T N 0.050 114.555 114.554 -0.082 0.000 2.816 34 T HA 0.683 5.033 4.350 0.000 0.000 0.299 34 T C -1.237 173.448 174.700 -0.025 0.000 1.230 34 T CA -0.561 61.475 62.100 -0.106 0.000 1.007 34 T CB 1.164 69.973 68.868 -0.098 0.000 1.289 34 T HN 0.171 nan 8.240 nan 0.000 0.508 35 S N 1.024 116.741 115.700 0.028 0.000 2.595 35 S HA 0.446 4.916 4.470 0.000 0.000 0.281 35 S C 0.531 175.157 174.600 0.044 0.000 1.117 35 S CA -0.383 57.840 58.200 0.039 0.000 0.873 35 S CB 1.669 64.909 63.200 0.067 0.000 1.108 35 S HN 0.807 nan 8.310 nan 0.000 0.477 36 D N 0.866 121.211 120.400 -0.092 0.000 2.092 36 D HA -0.182 4.458 4.640 0.000 0.000 0.193 36 D C 1.612 177.921 176.300 0.014 0.000 0.994 36 D CA 1.920 55.824 54.000 -0.160 0.000 0.828 36 D CB -0.113 40.386 40.800 -0.502 0.000 0.963 36 D HN 0.664 nan 8.370 nan 0.000 0.450 37 E N -0.606 119.608 120.200 0.024 0.000 2.097 37 E HA -0.172 4.178 4.350 0.000 0.000 0.196 37 E C 1.683 178.344 176.600 0.101 0.000 1.000 37 E CA 1.277 57.708 56.400 0.053 0.000 0.804 37 E CB -0.548 29.176 29.700 0.041 0.000 0.740 37 E HN 0.593 nan 8.360 nan 0.000 0.454 38 W N 0.544 121.838 121.300 -0.010 0.000 2.352 38 W HA -0.140 4.521 4.660 0.000 0.000 0.322 38 W C 2.008 178.524 176.519 -0.005 0.000 1.208 38 W CA 2.163 59.502 57.345 -0.011 0.000 1.286 38 W CB -0.492 28.955 29.460 -0.022 0.000 1.167 38 W HN 0.040 nan 8.180 nan 0.000 0.469 39 I N -0.312 120.559 120.570 0.501 0.000 2.087 39 I HA -0.487 3.683 4.170 0.000 0.000 0.240 39 I C 2.802 178.937 176.117 0.030 0.000 1.054 39 I CA 2.126 63.628 61.300 0.336 0.000 1.311 39 I CB -1.331 36.822 38.000 0.255 0.000 1.024 39 I HN 0.226 nan 8.210 nan 0.000 0.402 40 H N 1.447 120.496 119.070 -0.034 0.000 2.290 40 H HA -0.166 4.390 4.556 0.000 0.000 0.298 40 H C 2.406 177.656 175.328 -0.131 0.000 1.087 40 H CA 2.264 58.270 56.048 -0.071 0.000 1.291 40 H CB -0.082 29.652 29.762 -0.047 0.000 1.369 40 H HN 0.415 nan 8.280 nan 0.000 0.492 41 S N 0.131 115.846 115.700 0.025 0.000 2.507 41 S HA -0.012 4.458 4.470 0.000 0.000 0.235 41 S C 1.933 176.357 174.600 -0.293 0.000 0.988 41 S CA 0.363 58.512 58.200 -0.086 0.000 0.944 41 S CB 0.027 63.168 63.200 -0.099 0.000 0.762 41 S HN 0.294 nan 8.310 nan 0.000 0.526 42 R N 0.761 120.992 120.500 -0.447 0.000 2.175 42 R HA 0.154 4.494 4.340 0.000 0.000 0.202 42 R C 2.114 178.218 176.300 -0.327 0.000 1.018 42 R CA 1.608 57.381 56.100 -0.545 0.000 1.029 42 R CB -0.580 29.077 30.300 -1.072 0.000 0.959 42 R HN 0.755 nan 8.270 nan 0.000 0.480 43 T N -5.219 109.168 114.554 -0.278 0.000 2.964 43 T HA 0.235 4.585 4.350 0.000 0.000 0.250 43 T C 1.273 175.828 174.700 -0.242 0.000 0.982 43 T CA 0.702 62.683 62.100 -0.199 0.000 0.959 43 T CB 1.001 69.781 68.868 -0.146 0.000 1.141 43 T HN 0.266 nan 8.240 nan 0.000 0.494 44 G N 1.800 110.355 108.800 -0.408 0.000 2.157 44 G HA2 -0.155 3.805 3.960 0.000 0.000 0.239 44 G HA3 -0.155 3.805 3.960 0.000 0.000 0.239 44 G C -0.046 174.613 174.900 -0.403 0.000 0.982 44 G CA -0.029 44.722 45.100 -0.582 0.000 0.650 44 G HN 0.678 nan 8.290 nan 0.000 0.527 45 I N 1.161 121.585 120.570 -0.244 0.000 2.395 45 I HA 0.417 4.587 4.170 0.000 0.000 0.289 45 I C 1.207 177.340 176.117 0.027 0.000 1.023 45 I CA -0.091 61.160 61.300 -0.081 0.000 1.350 45 I CB 1.648 39.618 38.000 -0.050 0.000 1.409 45 I HN 0.021 nan 8.210 nan 0.000 0.507 46 S N 3.965 119.706 115.700 0.070 0.000 2.554 46 S HA 0.164 4.634 4.470 0.000 0.000 0.227 46 S C -0.138 174.501 174.600 0.065 0.000 1.050 46 S CA -0.243 58.026 58.200 0.116 0.000 0.927 46 S CB 0.437 63.723 63.200 0.144 0.000 0.859 46 S HN 0.835 nan 8.310 nan 0.000 0.494 47 E N 0.350 120.567 120.200 0.028 0.000 2.417 47 E HA 0.658 5.008 4.350 0.000 0.000 0.280 47 E C -1.705 174.896 176.600 0.001 0.000 1.112 47 E CA -1.296 55.118 56.400 0.022 0.000 0.863 47 E CB 1.002 30.702 29.700 -0.000 0.000 1.346 47 E HN 0.064 nan 8.360 nan 0.000 0.443 48 R N -0.424 120.095 120.500 0.031 0.000 2.716 48 R HA 0.601 4.941 4.340 0.000 0.000 0.271 48 R C -1.322 175.024 176.300 0.076 0.000 1.028 48 R CA -1.153 54.984 56.100 0.062 0.000 0.883 48 R CB 0.431 30.818 30.300 0.145 0.000 1.250 48 R HN 0.313 nan 8.270 nan 0.000 0.465 49 R N 1.073 121.641 120.500 0.115 0.000 2.349 49 R HA 0.528 4.868 4.340 0.000 0.000 0.299 49 R C -0.396 175.992 176.300 0.146 0.000 1.027 49 R CA -0.682 55.482 56.100 0.106 0.000 0.958 49 R CB 0.554 30.924 30.300 0.116 0.000 1.047 49 R HN 0.566 nan 8.270 nan 0.000 0.468 50 I N 3.493 124.127 120.570 0.107 0.000 2.499 50 I HA 0.177 4.347 4.170 0.000 0.000 0.288 50 I C 0.568 176.730 176.117 0.075 0.000 1.048 50 I CA -1.226 60.144 61.300 0.116 0.000 1.062 50 I CB 1.612 39.652 38.000 0.066 0.000 1.238 50 I HN 0.295 nan 8.210 nan 0.000 0.426 51 V N 3.226 123.197 119.914 0.095 0.000 2.999 51 V HA 0.384 4.504 4.120 0.000 0.000 0.307 51 V C 1.027 177.144 176.094 0.038 0.000 1.084 51 V CA 0.533 62.879 62.300 0.077 0.000 1.155 51 V CB 0.627 32.504 31.823 0.089 0.000 0.975 51 V HN 0.995 nan 8.190 nan 0.000 0.490 52 T N -1.440 113.133 114.554 0.032 0.000 2.969 52 T HA 0.275 4.625 4.350 0.000 0.000 0.258 52 T C 0.943 175.653 174.700 0.016 0.000 0.962 52 T CA 0.463 62.568 62.100 0.009 0.000 0.903 52 T CB 0.309 69.179 68.868 0.002 0.000 1.177 52 T HN 0.751 nan 8.240 nan 0.000 0.511 53 Q N 0.343 120.163 119.800 0.033 0.000 2.497 53 Q HA 0.238 4.578 4.340 0.000 0.000 0.201 53 Q C -0.374 175.650 176.000 0.041 0.000 0.724 53 Q CA -0.175 55.647 55.803 0.032 0.000 0.923 53 Q CB 0.793 29.552 28.738 0.035 0.000 1.302 53 Q HN 0.456 nan 8.270 nan 0.000 0.484 54 E N 2.112 122.348 120.200 0.061 0.000 2.436 54 E HA 0.043 4.393 4.350 0.000 0.000 0.262 54 E C -0.310 176.324 176.600 0.057 0.000 1.063 54 E CA 0.218 56.659 56.400 0.068 0.000 0.944 54 E CB 0.451 30.215 29.700 0.108 0.000 0.950 54 E HN 0.049 nan 8.360 nan 0.000 0.444 55 N N -0.139 118.588 118.700 0.046 0.000 2.815 55 N HA 0.206 4.946 4.740 0.000 0.000 0.315 55 N C 0.539 176.072 175.510 0.037 0.000 1.320 55 N CA -0.321 52.746 53.050 0.028 0.000 0.846 55 N CB 1.226 39.717 38.487 0.006 0.000 1.344 55 N HN 0.270 nan 8.380 nan 0.000 0.593 56 T N -0.108 114.457 114.554 0.019 0.000 2.665 56 T HA -0.176 4.174 4.350 0.000 0.000 0.268 56 T C 1.844 176.565 174.700 0.036 0.000 1.035 56 T CA 2.335 64.448 62.100 0.021 0.000 1.151 56 T CB -0.541 68.323 68.868 -0.007 0.000 0.862 56 T HN 0.708 nan 8.240 nan 0.000 0.438 57 S N 1.974 117.699 115.700 0.042 0.000 2.383 57 S HA -0.206 4.264 4.470 0.000 0.000 0.229 57 S C 1.717 176.349 174.600 0.053 0.000 1.030 57 S CA 1.369 59.598 58.200 0.048 0.000 1.002 57 S CB -0.554 62.682 63.200 0.061 0.000 0.829 57 S HN 0.432 nan 8.310 nan 0.000 0.467 58 D N 1.736 122.165 120.400 0.048 0.000 2.117 58 D HA 0.005 4.645 4.640 0.000 0.000 0.198 58 D C 2.100 178.367 176.300 -0.055 0.000 0.982 58 D CA 1.251 55.272 54.000 0.036 0.000 0.828 58 D CB -0.214 40.606 40.800 0.033 0.000 0.967 58 D HN 0.421 nan 8.370 nan 0.000 0.464 59 L N 0.508 121.724 121.223 -0.012 0.000 2.027 59 L HA -0.148 4.192 4.340 0.000 0.000 0.206 59 L C 2.820 179.666 176.870 -0.040 0.000 1.074 59 L CA 0.830 55.665 54.840 -0.008 0.000 0.745 59 L CB -0.599 41.545 42.059 0.142 0.000 0.898 59 L HN 0.122 nan 8.230 nan 0.000 0.433 60 C N -1.020 118.288 119.300 0.013 0.000 2.440 60 C HA -0.170 4.290 4.460 0.000 0.000 0.278 60 C C 2.804 177.808 174.990 0.023 0.000 1.295 60 C CA 0.736 59.767 59.018 0.022 0.000 1.738 60 C CB -1.131 26.629 27.740 0.034 0.000 1.987 60 C HN 0.579 nan 8.230 nan 0.000 0.492 61 H N 1.373 120.388 119.070 -0.092 0.000 2.319 61 H HA -0.149 4.407 4.556 0.000 0.000 0.297 61 H C 2.200 177.445 175.328 -0.139 0.000 1.097 61 H CA 2.000 57.987 56.048 -0.102 0.000 1.285 61 H CB -0.391 29.311 29.762 -0.100 0.000 1.368 61 H HN 0.385 nan 8.280 nan 0.000 0.495 62 Q N 0.014 119.583 119.800 -0.385 0.000 2.050 62 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 62 Q C 2.802 178.666 176.000 -0.227 0.000 0.980 62 Q CA 1.388 56.889 55.803 -0.504 0.000 0.840 62 Q CB -0.741 27.433 28.738 -0.939 0.000 0.898 62 Q HN 0.430 nan 8.270 nan 0.000 0.424 63 V N 1.458 121.306 119.914 -0.110 0.000 2.287 63 V HA -0.294 3.826 4.120 0.000 0.000 0.248 63 V C 2.440 178.516 176.094 -0.029 0.000 1.053 63 V CA 1.915 64.203 62.300 -0.021 0.000 1.027 63 V CB -1.257 30.574 31.823 0.014 0.000 0.646 63 V HN 0.350 nan 8.190 nan 0.000 0.447 64 A N 0.023 122.827 122.820 -0.025 0.000 1.851 64 A HA -0.285 4.035 4.320 0.000 0.000 0.216 64 A C 2.344 179.911 177.584 -0.029 0.000 1.195 64 A CA 2.278 54.307 52.037 -0.013 0.000 0.622 64 A CB -0.690 18.322 19.000 0.021 0.000 0.831 64 A HN 0.406 nan 8.150 nan 0.000 0.444 65 K N -0.100 120.264 120.400 -0.059 0.000 2.052 65 K HA -0.276 4.044 4.320 0.000 0.000 0.215 65 K C 2.086 178.650 176.600 -0.061 0.000 1.053 65 K CA 2.493 58.730 56.287 -0.083 0.000 0.934 65 K CB -0.504 31.857 32.500 -0.231 0.000 0.717 65 K HN 0.689 nan 8.250 nan 0.000 0.450 66 Q N 0.095 119.858 119.800 -0.062 0.000 2.167 66 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 66 Q C 2.333 178.322 176.000 -0.019 0.000 0.970 66 Q CA 1.220 57.005 55.803 -0.030 0.000 0.855 66 Q CB -0.025 28.707 28.738 -0.010 0.000 0.911 66 Q HN 0.310 nan 8.270 nan 0.000 0.438 67 L N -0.236 120.975 121.223 -0.020 0.000 2.046 67 L HA -0.214 4.126 4.340 0.000 0.000 0.208 67 L C 1.946 178.804 176.870 -0.021 0.000 1.077 67 L CA 0.673 55.503 54.840 -0.017 0.000 0.747 67 L CB -0.314 41.734 42.059 -0.018 0.000 0.896 67 L HN 0.244 nan 8.230 nan 0.000 0.432 68 L N -0.600 120.608 121.223 -0.024 0.000 2.056 68 L HA -0.159 4.181 4.340 0.000 0.000 0.207 68 L C 2.535 179.395 176.870 -0.017 0.000 1.078 68 L CA 1.568 56.395 54.840 -0.023 0.000 0.749 68 L CB -0.789 41.257 42.059 -0.021 0.000 0.901 68 L HN 0.188 nan 8.230 nan 0.000 0.433 69 E N 0.011 120.201 120.200 -0.017 0.000 2.038 69 E HA -0.260 4.090 4.350 0.000 0.000 0.195 69 E C 2.176 178.771 176.600 -0.009 0.000 1.000 69 E CA 1.466 57.858 56.400 -0.013 0.000 0.803 69 E CB -0.072 29.619 29.700 -0.014 0.000 0.750 69 E HN 0.469 nan 8.360 nan 0.000 0.448 70 K N 0.388 120.782 120.400 -0.009 0.000 2.097 70 K HA -0.099 4.221 4.320 0.000 0.000 0.206 70 K C 2.320 178.916 176.600 -0.006 0.000 1.049 70 K CA 1.562 57.846 56.287 -0.005 0.000 0.933 70 K CB -0.113 32.385 32.500 -0.004 0.000 0.717 70 K HN 0.070 nan 8.250 nan 0.000 0.442 71 S N -0.791 114.903 115.700 -0.009 0.000 2.528 71 S HA 0.100 4.570 4.470 0.000 0.000 0.219 71 S C 1.551 176.145 174.600 -0.010 0.000 0.985 71 S CA 0.453 58.647 58.200 -0.010 0.000 0.914 71 S CB 0.336 63.527 63.200 -0.016 0.000 0.776 71 S HN 0.445 nan 8.310 nan 0.000 0.526 72 G N 1.187 109.981 108.800 -0.010 0.000 2.189 72 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 72 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 72 G C 0.100 174.994 174.900 -0.011 0.000 0.975 72 G CA 0.591 45.686 45.100 -0.008 0.000 0.644 72 G HN 0.594 nan 8.290 nan 0.000 0.537 73 K N 0.068 120.459 120.400 -0.016 0.000 2.138 73 K HA 0.421 4.741 4.320 0.000 0.000 0.251 73 K C 0.411 176.999 176.600 -0.020 0.000 1.015 73 K CA -0.307 55.967 56.287 -0.020 0.000 0.917 73 K CB 0.298 32.780 32.500 -0.030 0.000 1.021 73 K HN 0.150 nan 8.250 nan 0.000 0.485 74 Q N 0.166 119.955 119.800 -0.019 0.000 2.226 74 Q HA 0.229 4.569 4.340 0.000 0.000 0.256 74 Q C 0.595 176.581 176.000 -0.023 0.000 0.962 74 Q CA -0.221 55.573 55.803 -0.016 0.000 0.887 74 Q CB 1.742 30.474 28.738 -0.010 0.000 1.282 74 Q HN 0.804 nan 8.270 nan 0.000 0.449 75 A N 1.591 124.399 122.820 -0.020 0.000 1.978 75 A HA -0.213 4.107 4.320 0.000 0.000 0.220 75 A C 1.910 179.478 177.584 -0.026 0.000 1.170 75 A CA 2.226 54.248 52.037 -0.026 0.000 0.636 75 A CB -0.541 18.450 19.000 -0.017 0.000 0.810 75 A HN 0.781 nan 8.150 nan 0.000 0.448 76 S N -0.038 115.654 115.700 -0.014 0.000 2.469 76 S HA -0.170 4.300 4.470 0.000 0.000 0.238 76 S C 1.389 175.984 174.600 -0.008 0.000 0.998 76 S CA 1.352 59.548 58.200 -0.006 0.000 0.957 76 S CB -0.401 62.798 63.200 -0.000 0.000 0.764 76 S HN 0.734 nan 8.310 nan 0.000 0.514 77 E N 0.421 120.609 120.200 -0.020 0.000 2.299 77 E HA 0.131 4.481 4.350 0.000 0.000 0.193 77 E C -0.112 176.459 176.600 -0.048 0.000 0.998 77 E CA -0.027 56.359 56.400 -0.025 0.000 0.851 77 E CB 0.008 29.691 29.700 -0.028 0.000 0.795 77 E HN 0.446 nan 8.360 nan 0.000 0.492 78 I N 2.771 123.297 120.570 -0.075 0.000 2.587 78 I HA -0.077 4.093 4.170 0.000 0.000 0.284 78 I C 0.707 176.754 176.117 -0.116 0.000 1.134 78 I CA 0.475 61.689 61.300 -0.143 0.000 1.410 78 I CB 0.444 38.346 38.000 -0.163 0.000 1.392 78 I HN -0.027 nan 8.210 nan 0.000 0.545 79 D N 6.138 126.449 120.400 -0.149 0.000 2.249 79 D HA 0.039 4.679 4.640 0.000 0.000 0.205 79 D C 0.135 176.381 176.300 -0.090 0.000 0.962 79 D CA 1.182 55.199 54.000 0.027 0.000 0.860 79 D CB 0.245 41.188 40.800 0.239 0.000 0.955 79 D HN 0.513 nan 8.370 nan 0.000 0.505 80 F N -1.314 118.414 119.950 -0.371 0.000 2.741 80 F HA 0.557 5.084 4.527 0.000 0.000 0.311 80 F C -1.947 173.552 175.800 -0.501 0.000 1.149 80 F CA -1.513 56.029 58.000 -0.763 0.000 0.930 80 F CB 1.000 39.246 39.000 -1.256 0.000 1.312 80 F HN -0.346 nan 8.300 nan 0.000 0.450 81 I N 2.961 123.407 120.570 -0.206 0.000 2.548 81 I HA 0.448 4.618 4.170 0.000 0.000 0.287 81 I C -1.477 174.497 176.117 -0.239 0.000 1.103 81 I CA -0.622 60.581 61.300 -0.163 0.000 1.049 81 I CB 2.141 40.042 38.000 -0.165 0.000 1.232 81 I HN 0.540 nan 8.210 nan 0.000 0.429 82 L N 6.753 127.863 121.223 -0.189 0.000 2.356 82 L HA 0.662 5.002 4.340 0.000 0.000 0.277 82 L C -0.792 175.973 176.870 -0.174 0.000 0.996 82 L CA -0.981 53.638 54.840 -0.369 0.000 0.822 82 L CB 2.068 43.907 42.059 -0.366 0.000 1.256 82 L HN 0.223 nan 8.230 nan 0.000 0.413 83 V N 2.237 122.058 119.914 -0.155 0.000 2.448 83 V HA 0.609 4.729 4.120 0.000 0.000 0.295 83 V C 0.228 176.324 176.094 0.003 0.000 1.025 83 V CA -0.519 61.761 62.300 -0.033 0.000 0.859 83 V CB 1.808 33.623 31.823 -0.014 0.000 0.988 83 V HN 0.850 nan 8.190 nan 0.000 0.431 84 A N 3.577 126.434 122.820 0.062 0.000 2.253 84 A HA 0.775 5.095 4.320 0.000 0.000 0.316 84 A C -0.034 177.592 177.584 0.069 0.000 1.327 84 A CA -0.237 51.848 52.037 0.080 0.000 0.917 84 A CB 0.935 20.015 19.000 0.134 0.000 1.162 84 A HN 0.796 nan 8.150 nan 0.000 0.535 85 T N 0.473 115.051 114.554 0.040 0.000 2.816 85 T HA 0.516 4.866 4.350 0.000 0.000 0.299 85 T C -0.658 174.035 174.700 -0.012 0.000 1.230 85 T CA 0.021 62.123 62.100 0.004 0.000 1.007 85 T CB 1.698 70.560 68.868 -0.010 0.000 1.289 85 T HN 0.859 nan 8.240 nan 0.000 0.508 86 V N 1.812 121.682 119.914 -0.073 0.000 3.544 86 V HA 0.289 4.409 4.120 0.000 0.000 0.298 86 V C 0.592 176.598 176.094 -0.146 0.000 1.580 86 V CA 0.656 62.918 62.300 -0.063 0.000 1.122 86 V CB 0.842 32.666 31.823 0.001 0.000 0.951 86 V HN 1.085 nan 8.190 nan 0.000 0.448 87 T N -0.817 113.617 114.554 -0.201 0.000 3.633 87 T HA 0.365 4.715 4.350 0.000 0.000 0.278 87 T C -2.281 172.346 174.700 -0.123 0.000 0.991 87 T CA -1.219 60.747 62.100 -0.222 0.000 1.036 87 T CB 0.723 69.347 68.868 -0.406 0.000 1.148 87 T HN 0.311 nan 8.240 nan 0.000 0.501 88 P HA 0.182 nan 4.420 nan 0.000 0.270 88 P C -0.009 177.276 177.300 -0.025 0.000 1.227 88 P CA 0.064 63.156 63.100 -0.013 0.000 0.788 88 P CB 0.978 32.694 31.700 0.027 0.000 0.926 89 D N -0.046 120.366 120.400 0.021 0.000 2.078 89 D HA -0.024 4.616 4.640 0.000 0.000 0.193 89 D C 0.429 176.576 176.300 -0.255 0.000 0.990 89 D CA 1.826 55.770 54.000 -0.093 0.000 0.827 89 D CB -0.396 40.472 40.800 0.114 0.000 0.975 89 D HN 0.350 nan 8.370 nan 0.000 0.451 90 F N -0.756 119.186 119.950 -0.014 0.000 2.618 90 F HA 0.394 4.921 4.527 0.000 0.000 0.332 90 F C 1.345 177.136 175.800 -0.014 0.000 1.061 90 F CA -1.117 56.875 58.000 -0.014 0.000 0.974 90 F CB 0.490 39.483 39.000 -0.012 0.000 1.310 90 F HN -0.336 nan 8.300 nan 0.000 0.491 91 N N 0.644 119.465 118.700 0.202 0.000 2.188 91 N HA -0.037 4.703 4.740 0.000 0.000 0.184 91 N C -0.172 175.398 175.510 0.100 0.000 1.018 91 N CA 1.319 54.429 53.050 0.100 0.000 0.858 91 N CB 0.087 38.609 38.487 0.058 0.000 0.989 91 N HN 0.649 nan 8.380 nan 0.000 0.426 92 M N -0.769 118.901 119.600 0.116 0.000 2.365 92 M HA 0.491 4.971 4.480 0.000 0.000 0.287 92 M C -3.033 173.205 176.300 -0.103 0.000 1.154 92 M CA -1.536 53.779 55.300 0.025 0.000 0.941 92 M CB 2.968 35.567 32.600 -0.001 0.000 1.704 92 M HN -0.278 nan 8.290 nan 0.000 0.479 93 P HA 0.190 nan 4.420 nan 0.000 0.272 93 P C -0.555 176.752 177.300 0.011 0.000 1.254 93 P CA -0.214 62.826 63.100 -0.099 0.000 0.795 93 P CB 0.617 32.222 31.700 -0.158 0.000 1.022 94 S N -0.926 114.794 115.700 0.034 0.000 2.610 94 S HA 0.163 4.633 4.470 0.000 0.000 0.273 94 S C 1.454 176.087 174.600 0.055 0.000 1.274 94 S CA -0.801 57.439 58.200 0.068 0.000 1.023 94 S CB 0.616 63.871 63.200 0.091 0.000 0.962 94 S HN 0.226 nan 8.310 nan 0.000 0.523 95 V N 2.048 121.999 119.914 0.062 0.000 2.392 95 V HA -0.227 3.893 4.120 0.000 0.000 0.249 95 V C 2.955 179.058 176.094 0.016 0.000 1.059 95 V CA 2.347 64.675 62.300 0.047 0.000 1.051 95 V CB -1.890 29.957 31.823 0.039 0.000 0.658 95 V HN 1.035 nan 8.190 nan 0.000 0.455 96 A N -0.909 121.914 122.820 0.006 0.000 1.892 96 A HA -0.306 4.014 4.320 0.000 0.000 0.218 96 A C 2.369 179.942 177.584 -0.020 0.000 1.188 96 A CA 2.459 54.480 52.037 -0.026 0.000 0.631 96 A CB -1.231 17.732 19.000 -0.061 0.000 0.822 96 A HN 0.592 nan 8.150 nan 0.000 0.447 97 C N -0.999 118.303 119.300 0.003 0.000 2.440 97 C HA -0.099 4.361 4.460 0.000 0.000 0.278 97 C C 2.945 177.916 174.990 -0.031 0.000 1.295 97 C CA 1.167 60.182 59.018 -0.005 0.000 1.738 97 C CB -1.378 26.365 27.740 0.005 0.000 1.987 97 C HN 0.691 nan 8.230 nan 0.000 0.492 98 Q N -0.087 119.694 119.800 -0.032 0.000 2.079 98 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 98 Q C 2.310 178.261 176.000 -0.080 0.000 0.974 98 Q CA 1.446 57.218 55.803 -0.052 0.000 0.840 98 Q CB -0.271 28.455 28.738 -0.019 0.000 0.898 98 Q HN 0.554 nan 8.270 nan 0.000 0.430 99 V N 1.249 121.130 119.914 -0.055 0.000 2.343 99 V HA -0.282 3.838 4.120 0.000 0.000 0.247 99 V C 2.409 178.463 176.094 -0.067 0.000 1.051 99 V CA 1.833 64.099 62.300 -0.058 0.000 1.036 99 V CB -0.686 31.128 31.823 -0.015 0.000 0.654 99 V HN 0.418 nan 8.190 nan 0.000 0.451 100 Q N 0.415 120.182 119.800 -0.055 0.000 2.061 100 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 100 Q C 2.261 178.228 176.000 -0.055 0.000 0.984 100 Q CA 2.371 58.144 55.803 -0.050 0.000 0.846 100 Q CB -0.547 28.170 28.738 -0.036 0.000 0.902 100 Q HN 0.648 nan 8.270 nan 0.000 0.421 101 G N -0.086 108.675 108.800 -0.065 0.000 2.448 101 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 101 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 101 G C 1.471 176.309 174.900 -0.104 0.000 1.135 101 G CA 0.810 45.868 45.100 -0.069 0.000 0.784 101 G HN 0.483 nan 8.290 nan 0.000 0.543 102 A N 1.229 123.947 122.820 -0.170 0.000 1.930 102 A HA 0.062 4.382 4.320 0.000 0.000 0.217 102 A C 2.269 179.728 177.584 -0.207 0.000 1.175 102 A CA 1.406 53.253 52.037 -0.317 0.000 0.627 102 A CB -0.346 18.262 19.000 -0.652 0.000 0.815 102 A HN 0.764 nan 8.150 nan 0.000 0.443 103 I N -4.909 115.610 120.570 -0.084 0.000 3.956 103 I HA 0.482 4.652 4.170 0.000 0.000 0.333 103 I C 1.094 177.208 176.117 -0.005 0.000 1.302 103 I CA 0.454 61.764 61.300 0.017 0.000 1.122 103 I CB -0.139 37.893 38.000 0.054 0.000 1.013 103 I HN 0.313 nan 8.210 nan 0.000 0.405 104 G N 2.232 111.016 108.800 -0.027 0.000 2.221 104 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 104 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 104 G C 0.492 175.383 174.900 -0.016 0.000 1.041 104 G CA 0.146 45.234 45.100 -0.019 0.000 0.807 104 G HN 0.897 nan 8.290 nan 0.000 0.502 105 A N 0.700 123.506 122.820 -0.023 0.000 3.077 105 A HA 0.592 4.912 4.320 0.000 0.000 0.255 105 A C 1.927 179.504 177.584 -0.012 0.000 1.728 105 A CA 1.380 53.401 52.037 -0.025 0.000 1.383 105 A CB -0.630 18.342 19.000 -0.047 0.000 1.097 105 A HN 1.603 nan 8.150 nan 0.000 0.634 106 T N -1.450 113.103 114.554 -0.001 0.000 2.822 106 T HA -0.159 4.191 4.350 0.000 0.000 0.270 106 T C 0.955 175.676 174.700 0.034 0.000 1.064 106 T CA 1.753 63.861 62.100 0.013 0.000 1.131 106 T CB -0.206 68.669 68.868 0.012 0.000 0.858 106 T HN 0.465 nan 8.240 nan 0.000 0.483 107 E N 1.506 121.726 120.200 0.033 0.000 2.502 107 E HA 0.450 4.800 4.350 0.000 0.000 0.194 107 E C 0.696 177.350 176.600 0.090 0.000 1.062 107 E CA 0.252 56.689 56.400 0.062 0.000 0.867 107 E CB -0.006 29.724 29.700 0.050 0.000 0.888 107 E HN 0.795 nan 8.360 nan 0.000 0.510 108 A N 0.944 123.794 122.820 0.050 0.000 2.337 108 A HA 0.636 4.956 4.320 0.000 0.000 0.331 108 A C -0.397 177.228 177.584 0.069 0.000 1.137 108 A CA -0.787 51.258 52.037 0.014 0.000 0.807 108 A CB 0.564 19.494 19.000 -0.116 0.000 1.250 108 A HN 0.113 nan 8.150 nan 0.000 0.468 109 F N -0.287 119.702 119.950 0.066 0.000 2.483 109 F HA 0.920 5.447 4.527 0.000 0.000 0.329 109 F C 0.045 175.893 175.800 0.079 0.000 1.064 109 F CA -0.675 57.365 58.000 0.066 0.000 0.986 109 F CB 1.428 40.465 39.000 0.061 0.000 1.218 109 F HN 0.834 nan 8.300 nan 0.000 0.484 110 A N 2.103 125.034 122.820 0.185 0.000 2.602 110 A HA 0.903 5.223 4.320 0.000 0.000 0.290 110 A C -1.648 176.093 177.584 0.263 0.000 1.114 110 A CA -0.567 51.489 52.037 0.031 0.000 0.683 110 A CB 1.483 20.436 19.000 -0.078 0.000 1.281 110 A HN 1.521 nan 8.150 nan 0.000 0.416 111 F N -1.302 118.668 119.950 0.032 0.000 2.799 111 F HA 0.663 5.190 4.527 0.000 0.000 0.316 111 F C -1.722 174.093 175.800 0.025 0.000 1.155 111 F CA -1.075 56.947 58.000 0.036 0.000 0.916 111 F CB 0.569 39.600 39.000 0.050 0.000 1.294 111 F HN 0.403 nan 8.300 nan 0.000 0.447 112 D N 1.677 122.220 120.400 0.239 0.000 2.217 112 D HA 0.607 5.247 4.640 0.000 0.000 0.248 112 D C -0.555 175.903 176.300 0.264 0.000 1.008 112 D CA -0.068 54.010 54.000 0.130 0.000 0.914 112 D CB 2.593 43.452 40.800 0.098 0.000 1.182 112 D HN 0.590 nan 8.370 nan 0.000 0.451 113 I N 0.619 121.285 120.570 0.159 0.000 2.406 113 I HA 0.107 4.277 4.170 0.000 0.000 0.290 113 I C -0.005 176.182 176.117 0.118 0.000 0.999 113 I CA -0.549 60.866 61.300 0.191 0.000 1.124 113 I CB 1.874 39.983 38.000 0.182 0.000 1.289 113 I HN 0.102 nan 8.210 nan 0.000 0.441 114 S N 5.381 121.145 115.700 0.107 0.000 2.466 114 S HA 0.629 5.099 4.470 0.000 0.000 0.313 114 S C 0.201 174.825 174.600 0.040 0.000 1.078 114 S CA -0.280 57.958 58.200 0.063 0.000 1.115 114 S CB 0.292 63.524 63.200 0.055 0.000 1.006 114 S HN 0.729 nan 8.310 nan 0.000 0.487 115 A N 3.670 126.480 122.820 -0.015 0.000 2.573 115 A HA 0.733 5.053 4.320 0.000 0.000 0.269 115 A C 0.912 178.406 177.584 -0.150 0.000 0.901 115 A CA 0.276 52.219 52.037 -0.156 0.000 1.066 115 A CB -0.729 18.021 19.000 -0.416 0.000 1.221 115 A HN 1.747 nan 8.150 nan 0.000 0.483 116 A N -0.983 121.819 122.820 -0.030 0.000 5.476 116 A HA -0.384 3.936 4.320 0.000 0.000 0.327 116 A C 1.631 179.202 177.584 -0.022 0.000 1.778 116 A CA 1.616 53.666 52.037 0.021 0.000 0.721 116 A CB -1.989 17.039 19.000 0.046 0.000 1.388 116 A HN 1.514 nan 8.150 nan 0.000 0.397 117 C N -0.035 119.211 119.300 -0.090 0.000 2.511 117 C HA 0.369 4.829 4.460 0.000 0.000 0.277 117 C C 2.271 177.094 174.990 -0.278 0.000 1.451 117 C CA 0.822 59.644 59.018 -0.328 0.000 1.735 117 C CB -1.687 25.582 27.740 -0.786 0.000 1.704 117 C HN 0.627 nan 8.230 nan 0.000 0.571 118 S N 0.339 115.940 115.700 -0.166 0.000 2.559 118 S HA 0.156 4.626 4.470 0.000 0.000 0.226 118 S C 2.034 176.554 174.600 -0.132 0.000 1.000 118 S CA 0.508 58.626 58.200 -0.136 0.000 0.948 118 S CB 0.177 63.208 63.200 -0.282 0.000 0.870 118 S HN 0.685 nan 8.310 nan 0.000 0.497 119 G N 1.386 110.130 108.800 -0.094 0.000 2.503 119 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 119 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 119 G C 1.092 176.074 174.900 0.136 0.000 1.131 119 G CA 0.879 45.986 45.100 0.012 0.000 0.756 119 G HN 0.510 nan 8.290 nan 0.000 0.572 120 F N 0.837 120.814 119.950 0.045 0.000 2.128 120 F HA 0.032 4.559 4.527 0.000 0.000 0.295 120 F C 2.723 178.601 175.800 0.129 0.000 1.100 120 F CA 1.022 59.069 58.000 0.078 0.000 1.260 120 F CB -0.258 38.781 39.000 0.066 0.000 1.009 120 F HN 0.001 nan 8.300 nan 0.000 0.476 121 V N -0.607 119.418 119.914 0.186 0.000 2.343 121 V HA -0.312 3.808 4.120 0.000 0.000 0.247 121 V C 2.119 178.308 176.094 0.159 0.000 1.051 121 V CA 1.825 64.220 62.300 0.158 0.000 1.036 121 V CB -0.959 31.025 31.823 0.269 0.000 0.654 121 V HN 0.313 nan 8.190 nan 0.000 0.451 122 Y N 0.746 121.038 120.300 -0.013 0.000 2.089 122 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 122 Y C 2.573 178.428 175.900 -0.076 0.000 1.139 122 Y CA 1.175 59.260 58.100 -0.024 0.000 1.123 122 Y CB -1.266 37.202 38.460 0.012 0.000 0.980 122 Y HN 0.180 nan 8.280 nan 0.000 0.493 123 A N -0.348 122.519 122.820 0.078 0.000 1.883 123 A HA -0.213 4.107 4.320 0.000 0.000 0.217 123 A C 2.263 179.744 177.584 -0.173 0.000 1.186 123 A CA 1.829 53.831 52.037 -0.057 0.000 0.624 123 A CB -1.214 17.736 19.000 -0.084 0.000 0.822 123 A HN 0.406 nan 8.150 nan 0.000 0.444 124 L N 0.060 121.097 121.223 -0.310 0.000 1.989 124 L HA -0.140 4.200 4.340 0.000 0.000 0.211 124 L C 2.705 179.448 176.870 -0.212 0.000 1.071 124 L CA 2.661 57.313 54.840 -0.312 0.000 0.749 124 L CB -1.005 40.810 42.059 -0.407 0.000 0.890 124 L HN 0.417 nan 8.230 nan 0.000 0.431 125 S N -1.247 114.363 115.700 -0.151 0.000 2.365 125 S HA -0.299 4.171 4.470 0.000 0.000 0.225 125 S C 2.130 176.613 174.600 -0.195 0.000 1.039 125 S CA 1.874 59.972 58.200 -0.169 0.000 1.033 125 S CB -0.410 62.720 63.200 -0.116 0.000 0.887 125 S HN 0.453 nan 8.310 nan 0.000 0.447 126 M N 2.007 121.519 119.600 -0.147 0.000 2.082 126 M HA -0.016 4.464 4.480 0.000 0.000 0.258 126 M C 2.137 178.328 176.300 -0.182 0.000 1.069 126 M CA 1.871 57.094 55.300 -0.127 0.000 1.102 126 M CB -1.351 31.212 32.600 -0.062 0.000 1.336 126 M HN 0.414 nan 8.290 nan 0.000 0.404 127 A N -0.750 121.950 122.820 -0.200 0.000 1.908 127 A HA -0.218 4.102 4.320 0.000 0.000 0.218 127 A C 2.188 179.684 177.584 -0.147 0.000 1.181 127 A CA 2.006 53.945 52.037 -0.164 0.000 0.627 127 A CB -0.982 18.045 19.000 0.045 0.000 0.818 127 A HN 0.637 nan 8.150 nan 0.000 0.445 128 E N 0.068 120.082 120.200 -0.311 0.000 2.085 128 E HA -0.257 4.093 4.350 0.000 0.000 0.194 128 E C 1.893 178.385 176.600 -0.181 0.000 0.994 128 E CA 1.725 57.872 56.400 -0.421 0.000 0.801 128 E CB -0.108 29.133 29.700 -0.766 0.000 0.743 128 E HN 0.425 nan 8.360 nan 0.000 0.453 129 K N 0.523 120.835 120.400 -0.147 0.000 2.026 129 K HA -0.064 4.256 4.320 0.000 0.000 0.208 129 K C 2.238 178.829 176.600 -0.015 0.000 1.048 129 K CA 0.816 57.061 56.287 -0.070 0.000 0.929 129 K CB -0.541 31.916 32.500 -0.073 0.000 0.713 129 K HN 0.156 nan 8.250 nan 0.000 0.439 130 L N -0.114 121.087 121.223 -0.036 0.000 2.042 130 L HA -0.214 4.127 4.340 0.000 0.000 0.210 130 L C 2.148 179.148 176.870 0.216 0.000 1.076 130 L CA 1.037 55.915 54.840 0.064 0.000 0.749 130 L CB -0.521 41.400 42.059 -0.230 0.000 0.893 130 L HN -0.024 nan 8.230 nan 0.000 0.432 131 V N -0.034 119.983 119.914 0.172 0.000 2.307 131 V HA -0.284 3.836 4.120 0.000 0.000 0.245 131 V C 2.324 178.489 176.094 0.118 0.000 1.045 131 V CA 1.669 64.086 62.300 0.195 0.000 1.024 131 V CB -0.364 31.558 31.823 0.167 0.000 0.651 131 V HN 0.398 nan 8.190 nan 0.000 0.449 132 L N 1.082 122.358 121.223 0.088 0.000 2.189 132 L HA -0.197 4.143 4.340 0.000 0.000 0.214 132 L C 2.566 179.469 176.870 0.054 0.000 1.097 132 L CA 2.064 56.955 54.840 0.086 0.000 0.764 132 L CB -0.352 41.757 42.059 0.083 0.000 0.900 132 L HN 0.564 nan 8.230 nan 0.000 0.436 133 S N -0.681 115.053 115.700 0.056 0.000 2.507 133 S HA -0.022 4.448 4.470 0.000 0.000 0.235 133 S C 1.687 176.281 174.600 -0.009 0.000 0.988 133 S CA 0.755 58.973 58.200 0.030 0.000 0.944 133 S CB -0.511 62.724 63.200 0.059 0.000 0.762 133 S HN 0.804 nan 8.310 nan 0.000 0.526 134 G N 1.784 110.582 108.800 -0.004 0.000 2.184 134 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 134 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 134 G C 1.054 175.888 174.900 -0.109 0.000 0.975 134 G CA 0.513 45.588 45.100 -0.042 0.000 0.642 134 G HN 0.594 nan 8.290 nan 0.000 0.536 135 R N -1.115 119.265 120.500 -0.200 0.000 2.127 135 R HA 0.216 4.556 4.340 0.000 0.000 0.217 135 R C 0.278 176.122 176.300 -0.761 0.000 1.074 135 R CA 0.996 56.775 56.100 -0.535 0.000 0.991 135 R CB 0.183 30.019 30.300 -0.773 0.000 0.895 135 R HN 0.498 nan 8.270 nan 0.000 0.450 136 Y N -0.344 120.044 120.300 0.147 0.000 2.462 136 Y HA 0.237 4.787 4.550 0.000 0.000 0.346 136 Y C 0.480 176.486 175.900 0.177 0.000 0.976 136 Y CA -0.958 57.275 58.100 0.223 0.000 1.044 136 Y CB 2.039 40.747 38.460 0.413 0.000 1.230 136 Y HN -0.258 nan 8.280 nan 0.000 0.455 137 Q N 0.124 120.073 119.800 0.249 0.000 2.280 137 Q HA 0.266 4.606 4.340 0.000 0.000 0.244 137 Q C -0.502 175.532 176.000 0.057 0.000 0.847 137 Q CA 0.334 56.216 55.803 0.130 0.000 0.945 137 Q CB 1.453 30.230 28.738 0.064 0.000 1.115 137 Q HN 0.625 nan 8.270 nan 0.000 0.513 138 T N -0.221 114.324 114.554 -0.016 0.000 2.916 138 T HA 0.812 5.162 4.350 0.000 0.000 0.298 138 T C -0.435 173.901 174.700 -0.606 0.000 1.031 138 T CA -0.442 61.540 62.100 -0.197 0.000 0.993 138 T CB 1.850 70.638 68.868 -0.134 0.000 1.045 138 T HN 0.204 nan 8.240 nan 0.000 0.454 139 G N 1.278 109.615 108.800 -0.772 0.000 2.623 139 G HA2 0.646 4.606 3.960 0.000 0.000 0.290 139 G HA3 0.646 4.606 3.960 0.000 0.000 0.290 139 G C -2.163 172.368 174.900 -0.614 0.000 1.437 139 G CA -0.805 43.484 45.100 -1.352 0.000 0.798 139 G HN 0.720 nan 8.290 nan 0.000 0.488 140 L N 0.660 121.612 121.223 -0.452 0.000 2.349 140 L HA 0.596 4.936 4.340 0.000 0.000 0.278 140 L C -0.596 176.241 176.870 -0.055 0.000 0.996 140 L CA -1.112 53.625 54.840 -0.172 0.000 0.825 140 L CB 2.115 44.095 42.059 -0.132 0.000 1.243 140 L HN 0.226 nan 8.230 nan 0.000 0.412 141 V N 5.174 125.105 119.914 0.029 0.000 2.334 141 V HA 0.480 4.600 4.120 0.000 0.000 0.281 141 V C -0.000 176.225 176.094 0.219 0.000 1.016 141 V CA -0.190 62.153 62.300 0.071 0.000 0.832 141 V CB 1.691 33.505 31.823 -0.014 0.000 0.999 141 V HN 0.527 nan 8.190 nan 0.000 0.439 142 I N 3.588 124.263 120.570 0.175 0.000 2.509 142 I HA 0.672 4.842 4.170 0.000 0.000 0.293 142 I C 0.609 176.859 176.117 0.221 0.000 1.020 142 I CA -0.513 60.904 61.300 0.196 0.000 1.088 142 I CB 2.239 40.288 38.000 0.082 0.000 1.267 142 I HN 0.664 nan 8.210 nan 0.000 0.430 143 G N 3.617 112.541 108.800 0.206 0.000 2.468 143 G HA2 0.657 4.617 3.960 0.000 0.000 0.315 143 G HA3 0.657 4.617 3.960 0.000 0.000 0.315 143 G C -0.523 174.414 174.900 0.061 0.000 1.203 143 G CA -0.509 44.690 45.100 0.166 0.000 0.962 143 G HN 0.812 nan 8.290 nan 0.000 0.476 144 G N 1.465 110.300 108.800 0.058 0.000 2.591 144 G HA2 0.705 4.665 3.960 0.000 0.000 0.306 144 G HA3 0.705 4.665 3.960 0.000 0.000 0.306 144 G C -1.088 173.818 174.900 0.009 0.000 1.334 144 G CA -0.568 44.556 45.100 0.040 0.000 0.981 144 G HN 0.432 nan 8.290 nan 0.000 0.491 145 E N 0.520 120.725 120.200 0.008 0.000 2.366 145 E HA 0.504 4.854 4.350 0.000 0.000 0.278 145 E C -1.038 175.531 176.600 -0.052 0.000 0.923 145 E CA -0.886 55.455 56.400 -0.098 0.000 0.761 145 E CB 2.202 31.844 29.700 -0.095 0.000 1.231 145 E HN 0.609 nan 8.360 nan 0.000 0.443 146 T N -1.043 113.415 114.554 -0.160 0.000 3.418 146 T HA 0.323 4.673 4.350 0.000 0.000 0.315 146 T C 0.294 174.972 174.700 -0.038 0.000 1.447 146 T CA -0.497 61.595 62.100 -0.014 0.000 1.641 146 T CB -0.785 68.090 68.868 0.013 0.000 0.904 146 T HN 0.177 nan 8.240 nan 0.000 0.640 147 F N 2.133 122.154 119.950 0.118 0.000 2.234 147 F HA -0.065 4.462 4.527 0.000 0.000 0.299 147 F C 2.861 178.728 175.800 0.113 0.000 1.087 147 F CA 1.388 59.426 58.000 0.063 0.000 1.340 147 F CB -0.398 38.635 39.000 0.055 0.000 1.031 147 F HN 0.623 nan 8.300 nan 0.000 0.500 148 S N 0.997 116.953 115.700 0.426 0.000 2.413 148 S HA -0.336 4.134 4.470 0.000 0.000 0.237 148 S C 1.812 176.703 174.600 0.486 0.000 1.044 148 S CA 1.753 60.307 58.200 0.590 0.000 1.024 148 S CB -0.947 62.546 63.200 0.488 0.000 0.829 148 S HN 0.684 nan 8.310 nan 0.000 0.475 149 K N -0.264 120.292 120.400 0.260 0.000 2.459 149 K HA 0.184 4.504 4.320 0.000 0.000 0.193 149 K C 1.559 178.235 176.600 0.128 0.000 1.030 149 K CA 0.482 56.874 56.287 0.175 0.000 1.026 149 K CB -0.111 32.436 32.500 0.078 0.000 0.809 149 K HN 0.306 nan 8.250 nan 0.000 0.504 150 M N 1.073 120.743 119.600 0.117 0.000 2.514 150 M HA 0.246 4.726 4.480 0.000 0.000 0.258 150 M C 0.662 176.959 176.300 -0.006 0.000 1.159 150 M CA 0.216 55.550 55.300 0.057 0.000 1.116 150 M CB -0.220 32.427 32.600 0.079 0.000 1.333 150 M HN 0.058 nan 8.290 nan 0.000 0.487 151 L N 1.480 122.664 121.223 -0.064 0.000 2.439 151 L HA 0.094 4.434 4.340 0.000 0.000 0.269 151 L C 0.296 176.997 176.870 -0.281 0.000 1.179 151 L CA -0.341 54.310 54.840 -0.314 0.000 0.828 151 L CB 0.160 41.779 42.059 -0.733 0.000 1.106 151 L HN 0.063 nan 8.230 nan 0.000 0.467 152 D N 1.384 121.625 120.400 -0.266 0.000 2.456 152 D HA 0.096 4.736 4.640 0.000 0.000 0.219 152 D C 0.105 176.305 176.300 -0.167 0.000 1.126 152 D CA -0.425 53.509 54.000 -0.111 0.000 0.890 152 D CB 0.431 41.194 40.800 -0.062 0.000 1.025 152 D HN 0.271 nan 8.370 nan 0.000 0.511 153 W N 2.594 123.908 121.300 0.022 0.000 3.228 153 W HA 0.034 4.694 4.660 0.000 0.000 0.257 153 W C 1.720 178.245 176.519 0.011 0.000 1.338 153 W CA 0.574 57.933 57.345 0.023 0.000 1.472 153 W CB -0.180 29.296 29.460 0.027 0.000 1.080 153 W HN 0.490 nan 8.180 nan 0.000 0.730 154 T N -5.714 108.904 114.554 0.107 0.000 2.958 154 T HA 0.058 4.408 4.350 0.000 0.000 0.256 154 T C 0.154 174.856 174.700 0.003 0.000 0.983 154 T CA -0.231 61.908 62.100 0.066 0.000 0.924 154 T CB 0.021 68.922 68.868 0.055 0.000 1.136 154 T HN -0.089 nan 8.240 nan 0.000 0.506 155 D N 2.255 122.633 120.400 -0.036 0.000 2.441 155 D HA 0.249 4.889 4.640 0.000 0.000 0.221 155 D C 1.672 177.919 176.300 -0.088 0.000 1.156 155 D CA -0.676 53.284 54.000 -0.067 0.000 0.896 155 D CB 0.778 41.531 40.800 -0.079 0.000 1.028 155 D HN 0.383 nan 8.370 nan 0.000 0.509 156 R N 1.401 121.849 120.500 -0.086 0.000 2.193 156 R HA -0.086 4.254 4.340 0.000 0.000 0.229 156 R C 1.308 177.530 176.300 -0.129 0.000 1.110 156 R CA 0.729 56.765 56.100 -0.107 0.000 0.988 156 R CB -0.273 29.937 30.300 -0.150 0.000 0.871 156 R HN 0.161 nan 8.270 nan 0.000 0.458 157 S N 0.623 116.254 115.700 -0.116 0.000 2.383 157 S HA -0.154 4.316 4.470 0.000 0.000 0.229 157 S C 1.848 176.438 174.600 -0.016 0.000 1.030 157 S CA 1.975 60.127 58.200 -0.079 0.000 1.002 157 S CB -0.145 63.020 63.200 -0.058 0.000 0.829 157 S HN 0.764 nan 8.310 nan 0.000 0.467 158 T N -1.750 112.785 114.554 -0.032 0.000 2.989 158 T HA 0.465 4.815 4.350 0.000 0.000 0.250 158 T C 1.850 176.536 174.700 -0.024 0.000 0.981 158 T CA 0.458 62.578 62.100 0.033 0.000 0.980 158 T CB -0.298 68.562 68.868 -0.013 0.000 1.133 158 T HN 0.240 nan 8.240 nan 0.000 0.489 159 A N 2.149 124.855 122.820 -0.190 0.000 1.986 159 A HA 0.016 4.336 4.320 0.000 0.000 0.220 159 A C 2.438 179.913 177.584 -0.181 0.000 1.171 159 A CA 2.011 53.803 52.037 -0.409 0.000 0.640 159 A CB -1.132 17.652 19.000 -0.360 0.000 0.811 159 A HN 1.032 nan 8.150 nan 0.000 0.451 160 V N -3.113 116.788 119.914 -0.021 0.000 3.461 160 V HA 0.122 4.242 4.120 0.000 0.000 0.267 160 V C 1.756 177.879 176.094 0.049 0.000 1.186 160 V CA 1.182 63.520 62.300 0.064 0.000 1.154 160 V CB -0.614 31.260 31.823 0.086 0.000 0.802 160 V HN 0.441 nan 8.190 nan 0.000 0.474 161 L N -1.492 119.732 121.223 0.002 0.000 2.286 161 L HA 0.377 4.717 4.340 0.000 0.000 0.203 161 L C 0.851 177.528 176.870 -0.322 0.000 1.068 161 L CA 0.406 55.127 54.840 -0.198 0.000 0.811 161 L CB -0.223 41.592 42.059 -0.407 0.000 0.989 161 L HN 0.241 nan 8.230 nan 0.000 0.467 162 F N 0.390 120.277 119.950 -0.104 0.000 2.379 162 F HA 0.599 5.126 4.527 0.000 0.000 0.332 162 F C 0.834 176.702 175.800 0.114 0.000 1.096 162 F CA -0.735 57.219 58.000 -0.076 0.000 1.105 162 F CB 0.966 39.778 39.000 -0.313 0.000 1.189 162 F HN -0.195 nan 8.300 nan 0.000 0.515 163 G N 0.552 109.576 108.800 0.373 0.000 2.658 163 G HA2 0.551 4.511 3.960 0.000 0.000 0.292 163 G HA3 0.551 4.511 3.960 0.000 0.000 0.292 163 G C -1.783 173.358 174.900 0.401 0.000 1.320 163 G CA -0.868 44.446 45.100 0.357 0.000 0.933 163 G HN 0.437 nan 8.290 nan 0.000 0.476 164 D N -0.753 119.836 120.400 0.314 0.000 2.268 164 D HA 0.709 5.349 4.640 0.000 0.000 0.249 164 D C 0.395 176.821 176.300 0.209 0.000 1.008 164 D CA 0.143 54.296 54.000 0.255 0.000 0.939 164 D CB 1.947 42.870 40.800 0.205 0.000 1.170 164 D HN 0.893 nan 8.370 nan 0.000 0.468 165 G N -1.294 107.606 108.800 0.166 0.000 2.325 165 G HA2 0.602 4.562 3.960 0.000 0.000 0.297 165 G HA3 0.602 4.562 3.960 0.000 0.000 0.297 165 G C -2.047 172.910 174.900 0.095 0.000 1.448 165 G CA -0.250 44.927 45.100 0.128 0.000 0.838 165 G HN 0.653 nan 8.290 nan 0.000 0.579 166 A N -1.056 121.813 122.820 0.082 0.000 2.594 166 A HA 1.172 5.492 4.320 0.000 0.000 0.295 166 A C -0.303 177.288 177.584 0.011 0.000 1.071 166 A CA 0.311 52.381 52.037 0.055 0.000 0.685 166 A CB 1.500 20.553 19.000 0.089 0.000 1.285 166 A HN 2.686 nan 8.150 nan 0.000 0.405 167 A N -0.149 122.648 122.820 -0.038 0.000 2.599 167 A HA 0.958 5.278 4.320 0.000 0.000 0.294 167 A C -0.241 177.293 177.584 -0.083 0.000 1.055 167 A CA 0.123 52.110 52.037 -0.082 0.000 0.683 167 A CB 0.981 19.875 19.000 -0.178 0.000 1.278 167 A HN 2.613 nan 8.150 nan 0.000 0.412 168 G N -1.193 107.586 108.800 -0.035 0.000 2.619 168 G HA2 0.833 4.793 3.960 0.000 0.000 0.305 168 G HA3 0.833 4.793 3.960 0.000 0.000 0.305 168 G C -0.981 173.984 174.900 0.108 0.000 1.330 168 G CA 0.304 45.458 45.100 0.089 0.000 0.789 168 G HN 2.201 nan 8.290 nan 0.000 0.487 169 V N -2.314 117.713 119.914 0.188 0.000 3.078 169 V HA 0.821 4.941 4.120 0.000 0.000 0.311 169 V C -0.746 175.393 176.094 0.074 0.000 1.138 169 V CA -1.175 61.207 62.300 0.137 0.000 1.007 169 V CB 1.929 33.880 31.823 0.213 0.000 1.045 169 V HN 0.993 nan 8.190 nan 0.000 0.432 170 L N 4.259 125.502 121.223 0.034 0.000 2.264 170 L HA 0.654 4.994 4.340 0.000 0.000 0.289 170 L C -0.795 176.073 176.870 -0.003 0.000 1.044 170 L CA -0.363 54.467 54.840 -0.016 0.000 0.807 170 L CB 1.054 43.097 42.059 -0.026 0.000 1.192 170 L HN 0.955 nan 8.230 nan 0.000 0.425 171 I N 5.910 126.460 120.570 -0.034 0.000 2.433 171 I HA 0.424 4.594 4.170 0.000 0.000 0.292 171 I C -0.928 175.171 176.117 -0.030 0.000 1.001 171 I CA -0.203 61.103 61.300 0.010 0.000 1.119 171 I CB 1.688 39.729 38.000 0.070 0.000 1.289 171 I HN 0.786 nan 8.210 nan 0.000 0.438 172 E N 6.316 126.520 120.200 0.006 0.000 2.383 172 E HA 0.649 4.999 4.350 0.000 0.000 0.275 172 E C -1.307 175.315 176.600 0.037 0.000 0.918 172 E CA -1.188 55.215 56.400 0.005 0.000 0.764 172 E CB 1.690 31.381 29.700 -0.016 0.000 1.252 172 E HN 0.625 nan 8.360 nan 0.000 0.449 173 A N 1.092 123.943 122.820 0.052 0.000 2.483 173 A HA 0.571 4.891 4.320 0.000 0.000 0.238 173 A C -0.126 177.493 177.584 0.057 0.000 1.070 173 A CA 0.512 52.591 52.037 0.069 0.000 0.770 173 A CB 0.287 19.320 19.000 0.055 0.000 1.008 173 A HN 0.767 nan 8.150 nan 0.000 0.497 174 A N 0.803 123.682 122.820 0.098 0.000 2.486 174 A HA 0.696 5.016 4.320 0.000 0.000 0.289 174 A C 0.410 178.076 177.584 0.137 0.000 1.176 174 A CA -0.205 51.904 52.037 0.120 0.000 0.757 174 A CB 0.884 19.977 19.000 0.155 0.000 1.337 174 A HN 0.744 nan 8.150 nan 0.000 0.423 175 E N -0.311 119.974 120.200 0.142 0.000 2.250 175 E HA 0.076 4.426 4.350 0.000 0.000 0.192 175 E C 0.628 177.390 176.600 0.270 0.000 0.986 175 E CA 1.382 57.843 56.400 0.102 0.000 0.849 175 E CB 0.152 29.896 29.700 0.072 0.000 0.797 175 E HN 0.764 nan 8.360 nan 0.000 0.482 176 T N -0.037 114.739 114.554 0.371 0.000 2.859 176 T HA 0.493 4.843 4.350 0.000 0.000 0.281 176 T C -2.655 172.311 174.700 0.443 0.000 1.005 176 T CA -2.319 60.007 62.100 0.376 0.000 1.025 176 T CB 1.797 70.752 68.868 0.146 0.000 0.977 176 T HN -0.151 nan 8.240 nan 0.000 0.458 177 P HA 0.286 nan 4.420 nan 0.000 0.276 177 P C -0.552 176.687 177.300 -0.101 0.000 1.230 177 P CA -0.152 62.796 63.100 -0.253 0.000 0.776 177 P CB 0.991 32.249 31.700 -0.736 0.000 0.888 178 H N 1.560 120.608 119.070 -0.037 0.000 2.521 178 H HA 0.275 4.832 4.556 0.000 0.000 0.267 178 H C 0.177 175.376 175.328 -0.215 0.000 0.963 178 H CA 0.373 56.345 56.048 -0.127 0.000 1.175 178 H CB -0.509 29.145 29.762 -0.180 0.000 1.450 178 H HN 0.283 nan 8.280 nan 0.000 0.472 179 F N 2.059 122.064 119.950 0.092 0.000 2.600 179 F HA 0.035 4.562 4.527 0.000 0.000 0.345 179 F C 0.621 176.410 175.800 -0.019 0.000 1.271 179 F CA -0.427 57.595 58.000 0.036 0.000 1.138 179 F CB 0.226 39.247 39.000 0.036 0.000 1.449 179 F HN 0.045 nan 8.300 nan 0.000 0.645 180 L N 1.153 122.406 121.223 0.050 0.000 1.976 180 L HA -0.142 4.198 4.340 0.000 0.000 0.209 180 L C 1.050 177.941 176.870 0.034 0.000 1.071 180 L CA 1.474 56.319 54.840 0.010 0.000 0.746 180 L CB -0.963 41.082 42.059 -0.024 0.000 0.890 180 L HN 0.576 nan 8.230 nan 0.000 0.432 181 N N -1.355 117.378 118.700 0.054 0.000 2.825 181 N HA 0.353 5.093 4.740 0.000 0.000 0.253 181 N C -1.633 173.915 175.510 0.063 0.000 1.426 181 N CA -0.612 52.467 53.050 0.047 0.000 0.851 181 N CB 1.564 40.066 38.487 0.025 0.000 1.470 181 N HN 0.253 nan 8.380 nan 0.000 0.517 182 E N -0.140 120.086 120.200 0.043 0.000 2.412 182 E HA 0.452 4.802 4.350 0.000 0.000 0.279 182 E C -1.609 174.997 176.600 0.009 0.000 0.984 182 E CA -0.900 55.523 56.400 0.039 0.000 0.788 182 E CB 2.126 31.846 29.700 0.034 0.000 1.277 182 E HN 0.406 nan 8.360 nan 0.000 0.455 183 K N 3.009 123.413 120.400 0.007 0.000 2.740 183 K HA 0.324 4.644 4.320 0.000 0.000 0.246 183 K C -1.653 174.908 176.600 -0.064 0.000 1.021 183 K CA -0.393 55.879 56.287 -0.024 0.000 1.021 183 K CB 0.837 33.343 32.500 0.009 0.000 1.233 183 K HN 0.559 nan 8.250 nan 0.000 0.497 184 L N 3.902 125.042 121.223 -0.138 0.000 2.307 184 L HA 0.471 4.811 4.340 0.000 0.000 0.282 184 L C -0.041 176.651 176.870 -0.297 0.000 1.051 184 L CA -0.532 54.181 54.840 -0.212 0.000 0.804 184 L CB 1.532 43.348 42.059 -0.405 0.000 1.197 184 L HN 0.619 nan 8.230 nan 0.000 0.431 185 Q N 2.048 121.588 119.800 -0.434 0.000 2.687 185 Q HA 0.931 5.271 4.340 0.000 0.000 0.305 185 Q C -1.379 174.260 176.000 -0.601 0.000 1.006 185 Q CA -1.041 54.352 55.803 -0.683 0.000 0.763 185 Q CB 2.788 30.770 28.738 -1.259 0.000 1.506 185 Q HN 0.717 nan 8.270 nan 0.000 0.459 186 A N 0.566 123.069 122.820 -0.528 0.000 2.586 186 A HA 0.605 4.925 4.320 0.000 0.000 0.291 186 A C -2.059 175.633 177.584 0.180 0.000 1.062 186 A CA -0.429 51.584 52.037 -0.040 0.000 0.666 186 A CB 1.908 20.970 19.000 0.102 0.000 1.281 186 A HN 0.655 nan 8.150 nan 0.000 0.421 187 D N 0.092 120.713 120.400 0.367 0.000 2.527 187 D HA 0.385 5.025 4.640 0.000 0.000 0.242 187 D C 0.870 177.312 176.300 0.236 0.000 1.285 187 D CA 0.487 54.681 54.000 0.323 0.000 0.886 187 D CB 0.488 41.550 40.800 0.436 0.000 1.402 187 D HN 0.823 nan 8.370 nan 0.000 0.528 188 G N 1.253 110.177 108.800 0.206 0.000 2.708 188 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 188 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 188 G C 0.910 176.007 174.900 0.328 0.000 1.141 188 G CA 0.303 45.547 45.100 0.240 0.000 0.788 188 G HN 0.466 nan 8.290 nan 0.000 0.531 189 Q N -0.538 119.400 119.800 0.229 0.000 2.403 189 Q HA 0.158 4.498 4.340 0.000 0.000 0.203 189 Q C 1.414 177.472 176.000 0.098 0.000 0.932 189 Q CA 0.160 56.080 55.803 0.195 0.000 0.945 189 Q CB 0.359 29.177 28.738 0.133 0.000 1.045 189 Q HN 0.385 nan 8.270 nan 0.000 0.511 190 R N -0.129 120.414 120.500 0.071 0.000 2.590 190 R HA 0.051 4.391 4.340 0.000 0.000 0.410 190 R C 1.323 177.554 176.300 -0.115 0.000 1.010 190 R CA -0.228 55.820 56.100 -0.087 0.000 1.155 190 R CB 0.271 30.508 30.300 -0.105 0.000 1.455 190 R HN 0.364 nan 8.270 nan 0.000 0.567 191 W N 0.024 121.318 121.300 -0.010 0.000 2.313 191 W HA -0.198 4.462 4.660 0.000 0.000 0.293 191 W C 0.982 177.498 176.519 -0.006 0.000 1.216 191 W CA 1.397 58.740 57.345 -0.002 0.000 1.223 191 W CB -1.063 28.409 29.460 0.020 0.000 1.138 191 W HN -0.097 nan 8.180 nan 0.000 0.535 192 T N 1.625 115.612 114.554 -0.945 0.000 2.929 192 T HA -0.019 4.331 4.350 0.000 0.000 0.271 192 T C 2.175 176.664 174.700 -0.351 0.000 1.085 192 T CA 2.153 63.702 62.100 -0.919 0.000 1.125 192 T CB -0.439 67.774 68.868 -1.092 0.000 0.874 192 T HN 0.274 nan 8.240 nan 0.000 0.494 193 A N 0.361 123.038 122.820 -0.238 0.000 1.940 193 A HA 0.148 4.468 4.320 0.000 0.000 0.219 193 A C 0.912 178.468 177.584 -0.046 0.000 1.176 193 A CA 1.005 52.966 52.037 -0.127 0.000 0.631 193 A CB -0.199 18.722 19.000 -0.131 0.000 0.814 193 A HN 0.521 nan 8.150 nan 0.000 0.446 194 L N -0.166 121.054 121.223 -0.005 0.000 2.528 194 L HA 0.570 4.910 4.340 0.000 0.000 0.267 194 L C -0.588 176.336 176.870 0.091 0.000 0.961 194 L CA 0.531 55.402 54.840 0.051 0.000 0.866 194 L CB 1.789 43.902 42.059 0.090 0.000 1.248 194 L HN 0.294 nan 8.230 nan 0.000 0.404 195 T N 1.026 115.628 114.554 0.080 0.000 2.916 195 T HA 0.950 5.300 4.350 0.000 0.000 0.305 195 T C -0.619 174.135 174.700 0.091 0.000 1.119 195 T CA -0.012 62.167 62.100 0.131 0.000 1.008 195 T CB 1.775 70.757 68.868 0.191 0.000 1.129 195 T HN 1.136 nan 8.240 nan 0.000 0.480 196 S N 0.025 115.794 115.700 0.115 0.000 2.615 196 S HA 0.703 5.173 4.470 0.000 0.000 0.269 196 S C 0.749 175.412 174.600 0.105 0.000 1.161 196 S CA 0.012 58.265 58.200 0.089 0.000 0.817 196 S CB 0.911 64.156 63.200 0.074 0.000 1.131 196 S HN 2.611 nan 8.310 nan 0.000 0.467 197 G N 0.189 109.038 108.800 0.081 0.000 2.225 197 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 197 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 197 G C -0.198 174.742 174.900 0.066 0.000 1.024 197 G CA 0.532 45.665 45.100 0.055 0.000 0.784 197 G HN 1.524 nan 8.290 nan 0.000 0.507 198 Y N 1.720 122.031 120.300 0.019 0.000 2.605 198 Y HA 0.445 4.995 4.550 0.000 0.000 0.336 198 Y C 0.941 176.839 175.900 -0.004 0.000 1.111 198 Y CA 0.398 58.507 58.100 0.015 0.000 1.422 198 Y CB 0.711 39.193 38.460 0.036 0.000 1.193 198 Y HN 0.322 nan 8.280 nan 0.000 0.526 199 T N 8.025 122.182 114.554 -0.663 0.000 2.743 199 T HA 0.479 4.829 4.350 0.000 0.000 0.292 199 T C -0.177 174.043 174.700 -0.800 0.000 0.972 199 T CA -0.914 60.882 62.100 -0.506 0.000 0.967 199 T CB -0.530 68.159 68.868 -0.297 0.000 0.926 199 T HN 0.663 nan 8.240 nan 0.000 0.459 200 I N 2.762 123.062 120.570 -0.450 0.000 2.581 200 I HA 0.518 4.688 4.170 0.000 0.000 0.288 200 I C 0.246 176.211 176.117 -0.254 0.000 1.047 200 I CA -0.860 60.282 61.300 -0.263 0.000 1.374 200 I CB 0.823 38.849 38.000 0.044 0.000 1.423 200 I HN 0.452 nan 8.210 nan 0.000 0.549 201 N N 4.753 123.244 118.700 -0.349 0.000 2.420 201 N HA 0.102 4.842 4.740 0.000 0.000 0.249 201 N C -0.422 174.942 175.510 -0.243 0.000 1.033 201 N CA -0.353 52.455 53.050 -0.404 0.000 0.944 201 N CB 0.707 38.705 38.487 -0.814 0.000 1.113 201 N HN 0.839 nan 8.380 nan 0.000 0.502 202 E N 1.053 121.199 120.200 -0.091 0.000 3.167 202 E HA 0.123 4.473 4.350 0.000 0.000 0.210 202 E C -0.330 176.281 176.600 0.017 0.000 1.004 202 E CA -0.679 55.719 56.400 -0.002 0.000 1.256 202 E CB -0.138 29.559 29.700 -0.005 0.000 1.193 202 E HN 0.432 nan 8.360 nan 0.000 0.448 203 S N 1.156 116.887 115.700 0.051 0.000 2.614 203 S HA 0.215 4.685 4.470 0.000 0.000 0.265 203 S C -0.985 173.617 174.600 0.004 0.000 1.303 203 S CA -1.029 57.209 58.200 0.064 0.000 1.000 203 S CB 0.979 64.295 63.200 0.193 0.000 0.935 203 S HN 0.046 nan 8.310 nan 0.000 0.551 204 P HA -0.008 nan 4.420 nan 0.000 0.230 204 P C 0.593 177.655 177.300 -0.397 0.000 1.158 204 P CA 0.920 63.805 63.100 -0.359 0.000 0.769 204 P CB -0.152 31.216 31.700 -0.553 0.000 0.807 205 F N -2.098 117.883 119.950 0.053 0.000 2.446 205 F HA 0.134 4.661 4.527 -0.000 0.000 0.292 205 F C 1.455 177.287 175.800 0.053 0.000 1.096 205 F CA -0.478 57.548 58.000 0.044 0.000 1.438 205 F CB -1.314 37.713 39.000 0.045 0.000 1.107 205 F HN -0.227 nan 8.300 nan 0.000 0.546 206 Y N 3.614 123.997 120.300 0.139 0.000 2.620 206 Y HA -0.007 4.543 4.550 0.000 0.000 0.330 206 Y C 1.416 177.312 175.900 -0.006 0.000 1.186 206 Y CA -0.379 57.758 58.100 0.061 0.000 1.467 206 Y CB 0.413 38.895 38.460 0.037 0.000 1.262 206 Y HN 0.298 nan 8.280 nan 0.000 0.550 207 Q N 3.312 122.732 119.800 -0.633 0.000 2.185 207 Q HA 0.303 4.643 4.340 0.000 0.000 0.234 207 Q C 0.779 176.344 176.000 -0.725 0.000 0.819 207 Q CA 0.109 55.614 55.803 -0.497 0.000 0.961 207 Q CB 0.400 28.988 28.738 -0.249 0.000 1.140 207 Q HN 0.749 nan 8.270 nan 0.000 0.492 208 G N 0.763 108.841 108.800 -1.203 0.000 2.594 208 G HA2 0.111 4.071 3.960 0.000 0.000 0.243 208 G HA3 0.111 4.071 3.960 0.000 0.000 0.243 208 G C -0.740 173.968 174.900 -0.319 0.000 1.229 208 G CA -0.302 44.423 45.100 -0.625 0.000 0.843 208 G HN 0.361 nan 8.290 nan 0.000 0.578 209 H N 0.043 119.149 119.070 0.060 0.000 2.503 209 H HA 0.202 4.758 4.556 0.000 0.000 0.296 209 H C 0.910 176.329 175.328 0.152 0.000 1.097 209 H CA -0.371 55.747 56.048 0.116 0.000 1.055 209 H CB 0.125 29.919 29.762 0.054 0.000 1.580 209 H HN 0.352 nan 8.280 nan 0.000 0.546 214 K N 1.409 121.870 120.400 0.103 0.000 2.262 214 K HA 0.125 4.445 4.320 0.000 0.000 0.200 214 K C 0.874 177.512 176.600 0.062 0.000 1.049 214 K CA 0.845 57.186 56.287 0.090 0.000 0.979 214 K CB -0.404 32.127 32.500 0.051 0.000 0.773 214 K HN 0.572 nan 8.250 nan 0.000 0.474 215 T N -0.256 114.322 114.554 0.041 0.000 2.899 215 T HA 0.217 4.567 4.350 0.000 0.000 0.295 215 T C 0.227 174.921 174.700 -0.010 0.000 1.033 215 T CA -1.060 61.044 62.100 0.007 0.000 1.084 215 T CB 0.989 69.849 68.868 -0.013 0.000 0.979 215 T HN 0.263 nan 8.240 nan 0.000 0.532 216 L N 1.871 123.062 121.223 -0.053 0.000 2.514 216 L HA 0.214 4.554 4.340 0.000 0.000 0.280 216 L C 0.022 176.835 176.870 -0.093 0.000 1.223 216 L CA 0.236 55.020 54.840 -0.094 0.000 0.864 216 L CB 0.204 42.123 42.059 -0.234 0.000 1.118 216 L HN 0.769 nan 8.230 nan 0.000 0.494 217 Q N 6.060 125.824 119.800 -0.059 0.000 2.340 217 Q HA 0.576 4.916 4.340 0.000 0.000 0.276 217 Q C -1.315 174.674 176.000 -0.019 0.000 1.048 217 Q CA -0.715 55.064 55.803 -0.041 0.000 0.832 217 Q CB 2.865 31.586 28.738 -0.029 0.000 1.373 217 Q HN 0.757 nan 8.270 nan 0.000 0.409 218 M N -0.785 118.814 119.600 -0.002 0.000 2.578 218 M HA 0.545 5.025 4.480 0.000 0.000 0.276 218 M C -1.785 174.526 176.300 0.019 0.000 1.245 218 M CA -0.706 54.608 55.300 0.023 0.000 0.871 218 M CB 2.542 35.192 32.600 0.084 0.000 1.722 218 M HN 0.349 nan 8.290 nan 0.000 0.473 219 E N 1.678 121.885 120.200 0.012 0.000 2.014 219 E HA 0.369 4.719 4.350 0.000 0.000 0.275 219 E C 0.946 177.576 176.600 0.051 0.000 0.997 219 E CA -0.136 56.270 56.400 0.010 0.000 0.804 219 E CB 1.420 31.106 29.700 -0.023 0.000 1.090 219 E HN 0.882 nan 8.360 nan 0.000 0.401 220 G N 3.115 111.950 108.800 0.057 0.000 2.628 220 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 220 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 220 G C 1.591 176.557 174.900 0.111 0.000 1.240 220 G CA 0.890 46.040 45.100 0.083 0.000 0.792 220 G HN 0.380 nan 8.290 nan 0.000 0.593 221 R N 0.770 121.311 120.500 0.068 0.000 2.094 221 R HA -0.085 4.255 4.340 0.000 0.000 0.239 221 R C 3.060 179.455 176.300 0.157 0.000 1.137 221 R CA 1.958 58.117 56.100 0.098 0.000 0.943 221 R CB -1.030 29.297 30.300 0.044 0.000 0.850 221 R HN 0.355 nan 8.270 nan 0.000 0.433 222 S N 0.236 115.994 115.700 0.097 0.000 2.389 222 S HA -0.227 4.243 4.470 0.000 0.000 0.229 222 S C 1.978 176.670 174.600 0.153 0.000 1.048 222 S CA 1.928 60.177 58.200 0.082 0.000 1.117 222 S CB -0.525 62.684 63.200 0.015 0.000 1.020 222 S HN 0.349 nan 8.310 nan 0.000 0.430 223 I N 0.057 120.735 120.570 0.180 0.000 2.286 223 I HA -0.165 4.005 4.170 0.000 0.000 0.248 223 I C 2.155 178.483 176.117 0.350 0.000 1.115 223 I CA 1.134 62.622 61.300 0.314 0.000 1.392 223 I CB -0.401 37.769 38.000 0.283 0.000 1.065 223 I HN 0.173 nan 8.210 nan 0.000 0.418 224 F N 2.430 122.446 119.950 0.110 0.000 2.010 224 F HA -0.302 4.225 4.527 0.000 0.000 0.296 224 F C 2.289 178.068 175.800 -0.035 0.000 1.146 224 F CA 2.079 60.094 58.000 0.025 0.000 1.181 224 F CB -0.461 38.543 39.000 0.006 0.000 0.965 224 F HN 0.085 nan 8.300 nan 0.000 0.480 225 D N 0.059 120.547 120.400 0.147 0.000 2.116 225 D HA -0.286 4.354 4.640 0.000 0.000 0.193 225 D C 2.127 178.357 176.300 -0.117 0.000 0.998 225 D CA 1.967 55.965 54.000 -0.003 0.000 0.836 225 D CB -1.121 39.731 40.800 0.086 0.000 0.951 225 D HN 0.443 nan 8.370 nan 0.000 0.449 226 F N 1.697 121.548 119.950 -0.165 0.000 2.065 226 F HA -0.235 4.292 4.527 0.000 0.000 0.298 226 F C 2.235 177.800 175.800 -0.393 0.000 1.112 226 F CA 2.147 59.999 58.000 -0.247 0.000 1.212 226 F CB -0.389 38.496 39.000 -0.193 0.000 0.975 226 F HN -0.040 nan 8.300 nan 0.000 0.476 227 A N 1.858 124.061 122.820 -1.027 0.000 1.859 227 A HA -0.194 4.126 4.320 0.000 0.000 0.217 227 A C 2.225 179.215 177.584 -0.990 0.000 1.198 227 A CA 2.258 53.479 52.037 -1.360 0.000 0.629 227 A CB -1.284 17.069 19.000 -1.080 0.000 0.830 227 A HN 0.511 nan 8.150 nan 0.000 0.446 228 I N 0.172 120.295 120.570 -0.745 0.000 2.185 228 I HA -0.283 3.887 4.170 0.000 0.000 0.246 228 I C 2.400 178.254 176.117 -0.438 0.000 1.088 228 I CA 2.363 63.323 61.300 -0.567 0.000 1.347 228 I CB -1.279 36.401 38.000 -0.533 0.000 1.041 228 I HN 0.544 nan 8.210 nan 0.000 0.415 229 K N 0.776 120.926 120.400 -0.417 0.000 2.020 229 K HA -0.124 4.196 4.320 0.000 0.000 0.206 229 K C 1.717 178.121 176.600 -0.326 0.000 1.038 229 K CA 1.312 57.420 56.287 -0.298 0.000 0.947 229 K CB 0.017 32.394 32.500 -0.205 0.000 0.744 229 K HN 0.135 nan 8.250 nan 0.000 0.442 230 D N 0.559 120.662 120.400 -0.495 0.000 2.224 230 D HA -0.090 4.550 4.640 0.000 0.000 0.205 230 D C 1.970 177.968 176.300 -0.504 0.000 0.965 230 D CA 0.748 54.449 54.000 -0.499 0.000 0.852 230 D CB 0.251 40.595 40.800 -0.760 0.000 0.947 230 D HN 0.073 nan 8.370 nan 0.000 0.494 231 V N 0.816 120.320 119.914 -0.683 0.000 2.323 231 V HA -0.167 3.953 4.120 0.000 0.000 0.244 231 V C 2.503 178.510 176.094 -0.145 0.000 1.041 231 V CA 1.288 63.347 62.300 -0.402 0.000 1.025 231 V CB -0.470 31.002 31.823 -0.584 0.000 0.656 231 V HN 0.109 nan 8.190 nan 0.000 0.451 232 S N -0.489 115.094 115.700 -0.195 0.000 2.370 232 S HA -0.322 4.148 4.470 0.000 0.000 0.226 232 S C 1.995 176.582 174.600 -0.021 0.000 1.033 232 S CA 1.921 60.070 58.200 -0.085 0.000 1.011 232 S CB -0.375 62.752 63.200 -0.122 0.000 0.852 232 S HN 0.663 nan 8.310 nan 0.000 0.457 233 Q N 1.034 120.817 119.800 -0.029 0.000 2.167 233 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 233 Q C 2.134 178.188 176.000 0.090 0.000 0.970 233 Q CA 0.899 56.719 55.803 0.028 0.000 0.855 233 Q CB -0.140 28.617 28.738 0.032 0.000 0.911 233 Q HN 0.488 nan 8.270 nan 0.000 0.438 234 N N 0.806 119.592 118.700 0.144 0.000 2.080 234 N HA -0.132 4.608 4.740 0.000 0.000 0.189 234 N C 1.890 177.487 175.510 0.145 0.000 1.036 234 N CA 1.287 54.468 53.050 0.219 0.000 0.846 234 N CB -0.213 38.520 38.487 0.410 0.000 1.015 234 N HN 0.292 nan 8.380 nan 0.000 0.423 235 I N 1.259 121.905 120.570 0.126 0.000 2.208 235 I HA -0.270 3.900 4.170 0.000 0.000 0.245 235 I C 2.119 178.279 176.117 0.070 0.000 1.097 235 I CA 0.876 62.237 61.300 0.101 0.000 1.363 235 I CB -0.287 37.776 38.000 0.104 0.000 1.051 235 I HN 0.133 nan 8.210 nan 0.000 0.413 236 L N 0.045 121.305 121.223 0.062 0.000 2.362 236 L HA -0.129 4.211 4.340 0.000 0.000 0.219 236 L C 2.522 179.417 176.870 0.042 0.000 1.134 236 L CA 0.606 55.473 54.840 0.045 0.000 0.807 236 L CB -0.459 41.621 42.059 0.036 0.000 0.927 236 L HN 0.184 nan 8.230 nan 0.000 0.447 237 S N 0.043 115.776 115.700 0.055 0.000 2.383 237 S HA -0.070 4.400 4.470 0.000 0.000 0.227 237 S C 1.868 176.491 174.600 0.038 0.000 1.026 237 S CA 1.125 59.354 58.200 0.049 0.000 0.981 237 S CB -0.059 63.179 63.200 0.063 0.000 0.818 237 S HN 0.363 nan 8.310 nan 0.000 0.472 238 L N 0.537 121.785 121.223 0.041 0.000 2.221 238 L HA 0.241 4.581 4.340 0.000 0.000 0.202 238 L C 0.779 177.660 176.870 0.018 0.000 1.074 238 L CA 0.136 54.994 54.840 0.031 0.000 0.795 238 L CB -0.180 41.903 42.059 0.039 0.000 0.960 238 L HN 0.253 nan 8.230 nan 0.000 0.458 239 V N -4.099 115.825 119.914 0.018 0.000 3.103 239 V HA 0.829 4.949 4.120 0.000 0.000 0.311 239 V C -0.678 175.420 176.094 0.008 0.000 1.322 239 V CA -0.308 61.995 62.300 0.005 0.000 1.063 239 V CB 1.687 33.504 31.823 -0.009 0.000 1.090 239 V HN 0.153 nan 8.190 nan 0.000 0.462 240 T N -3.516 111.038 114.554 -0.001 0.000 2.843 240 T HA 0.432 4.782 4.350 0.000 0.000 0.302 240 T C 0.277 174.973 174.700 -0.007 0.000 1.232 240 T CA 0.247 62.349 62.100 0.004 0.000 1.009 240 T CB 1.626 70.495 68.868 0.002 0.000 1.254 240 T HN 0.799 nan 8.240 nan 0.000 0.504 241 D N 0.224 120.625 120.400 0.001 0.000 2.172 241 D HA -0.144 4.496 4.640 0.000 0.000 0.196 241 D C 1.557 177.840 176.300 -0.028 0.000 0.999 241 D CA 1.301 55.295 54.000 -0.010 0.000 0.856 241 D CB 0.078 40.880 40.800 0.004 0.000 0.934 241 D HN 0.590 nan 8.370 nan 0.000 0.453 242 E N -0.981 119.207 120.200 -0.020 0.000 2.516 242 E HA -0.035 4.315 4.350 0.000 0.000 0.199 242 E C 1.242 177.825 176.600 -0.030 0.000 1.069 242 E CA 0.709 57.095 56.400 -0.025 0.000 0.876 242 E CB -0.055 29.635 29.700 -0.017 0.000 0.843 242 E HN 0.499 nan 8.360 nan 0.000 0.530 243 T N -3.391 111.144 114.554 -0.032 0.000 3.332 243 T HA 0.333 4.683 4.350 0.000 0.000 0.304 243 T C -0.046 174.627 174.700 -0.044 0.000 0.971 243 T CA -0.421 61.659 62.100 -0.034 0.000 0.954 243 T CB 0.253 69.107 68.868 -0.023 0.000 1.175 243 T HN -0.074 nan 8.240 nan 0.000 0.519 244 V N 0.057 119.933 119.914 -0.063 0.000 2.925 244 V HA 0.512 4.632 4.120 0.000 0.000 0.311 244 V C -0.886 175.128 176.094 -0.133 0.000 1.104 244 V CA -0.680 61.570 62.300 -0.083 0.000 0.954 244 V CB 2.444 34.211 31.823 -0.093 0.000 1.022 244 V HN 0.207 nan 8.190 nan 0.000 0.427 245 D N 3.177 123.490 120.400 -0.145 0.000 2.431 245 D HA 0.199 4.839 4.640 0.000 0.000 0.235 245 D C -0.748 175.220 176.300 -0.555 0.000 0.980 245 D CA 1.308 55.135 54.000 -0.288 0.000 0.912 245 D CB 0.768 41.492 40.800 -0.127 0.000 1.056 245 D HN 0.550 nan 8.370 nan 0.000 0.494 246 Y N -0.611 119.635 120.300 -0.089 0.000 2.571 246 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 246 Y C -1.093 174.705 175.900 -0.169 0.000 1.076 246 Y CA -1.081 56.949 58.100 -0.116 0.000 1.029 246 Y CB 1.840 40.261 38.460 -0.066 0.000 1.308 246 Y HN -0.324 nan 8.280 nan 0.000 0.461 247 L N 3.695 124.875 121.223 -0.072 0.000 2.409 247 L HA 0.525 4.865 4.340 0.000 0.000 0.272 247 L C -1.188 175.646 176.870 -0.060 0.000 0.980 247 L CA -0.351 54.377 54.840 -0.188 0.000 0.826 247 L CB 1.728 43.425 42.059 -0.605 0.000 1.268 247 L HN 0.414 nan 8.230 nan 0.000 0.407 248 L N 4.666 125.903 121.223 0.023 0.000 2.313 248 L HA 0.503 4.843 4.340 0.000 0.000 0.273 248 L C -0.758 176.186 176.870 0.124 0.000 1.028 248 L CA -0.477 54.404 54.840 0.068 0.000 0.871 248 L CB 0.941 43.032 42.059 0.055 0.000 1.242 248 L HN 0.392 nan 8.230 nan 0.000 0.434 249 L N 1.368 122.693 121.223 0.171 0.000 2.387 249 L HA 0.381 4.721 4.340 0.000 0.000 0.266 249 L C 0.403 177.389 176.870 0.193 0.000 1.059 249 L CA -0.590 54.403 54.840 0.256 0.000 0.801 249 L CB 0.355 42.644 42.059 0.384 0.000 1.223 249 L HN 0.352 nan 8.230 nan 0.000 0.456 250 H N 1.669 120.750 119.070 0.018 0.000 3.070 250 H HA 0.013 4.569 4.556 0.000 0.000 0.313 250 H C -0.320 174.947 175.328 -0.103 0.000 0.997 250 H CA 0.262 56.182 56.048 -0.213 0.000 1.438 250 H CB 0.516 29.820 29.762 -0.762 0.000 1.455 250 H HN 0.307 nan 8.280 nan 0.000 0.575 251 Q N 5.082 124.640 119.800 -0.404 0.000 3.179 251 Q HA 0.158 4.498 4.340 0.000 0.000 0.328 251 Q C 0.953 176.647 176.000 -0.509 0.000 1.336 251 Q CA 0.412 56.020 55.803 -0.325 0.000 0.939 251 Q CB 0.243 28.896 28.738 -0.142 0.000 1.658 251 Q HN 0.789 nan 8.270 nan 0.000 0.486 252 A N 0.972 123.406 122.820 -0.643 0.000 1.835 252 A HA 0.022 4.342 4.320 0.000 0.000 0.213 252 A C 1.138 178.615 177.584 -0.178 0.000 1.210 252 A CA 0.968 52.747 52.037 -0.429 0.000 0.605 252 A CB 0.312 19.210 19.000 -0.169 0.000 0.860 252 A HN 0.383 nan 8.150 nan 0.000 0.447 253 S N -2.305 113.364 115.700 -0.051 0.000 2.548 253 S HA 0.388 4.858 4.470 0.000 0.000 0.276 253 S C 0.367 174.957 174.600 -0.016 0.000 1.129 253 S CA 0.045 58.229 58.200 -0.026 0.000 0.931 253 S CB 1.717 64.954 63.200 0.062 0.000 1.068 253 S HN 0.705 nan 8.310 nan 0.000 0.480 254 V N 5.777 125.656 119.914 -0.058 0.000 2.515 254 V HA -0.030 4.090 4.120 0.000 0.000 0.250 254 V C 2.345 178.410 176.094 -0.048 0.000 1.058 254 V CA 1.955 64.222 62.300 -0.056 0.000 1.064 254 V CB -0.594 31.175 31.823 -0.091 0.000 0.675 254 V HN 0.926 nan 8.190 nan 0.000 0.461 255 R N -0.433 120.052 120.500 -0.024 0.000 2.152 255 R HA -0.064 4.276 4.340 0.000 0.000 0.232 255 R C 2.112 178.427 176.300 0.025 0.000 1.117 255 R CA 1.797 57.909 56.100 0.020 0.000 0.981 255 R CB -0.308 30.036 30.300 0.074 0.000 0.870 255 R HN 0.507 nan 8.270 nan 0.000 0.451 256 I N 0.255 120.831 120.570 0.009 0.000 2.233 256 I HA -0.238 3.932 4.170 0.000 0.000 0.243 256 I C 2.182 178.181 176.117 -0.198 0.000 1.093 256 I CA 1.238 62.431 61.300 -0.178 0.000 1.380 256 I CB -0.194 37.739 38.000 -0.111 0.000 1.067 256 I HN 0.111 nan 8.210 nan 0.000 0.413 257 I N 0.818 121.326 120.570 -0.104 0.000 2.286 257 I HA -0.303 3.867 4.170 0.000 0.000 0.248 257 I C 2.039 177.972 176.117 -0.307 0.000 1.115 257 I CA 1.300 62.516 61.300 -0.139 0.000 1.392 257 I CB -0.462 37.529 38.000 -0.015 0.000 1.065 257 I HN 0.240 nan 8.210 nan 0.000 0.418 258 D N 1.292 121.565 120.400 -0.212 0.000 2.088 258 D HA -0.192 4.448 4.640 0.000 0.000 0.191 258 D C 2.152 178.300 176.300 -0.253 0.000 0.992 258 D CA 1.374 55.244 54.000 -0.217 0.000 0.831 258 D CB -0.255 40.471 40.800 -0.122 0.000 0.973 258 D HN 0.205 nan 8.370 nan 0.000 0.447 259 K N 0.033 120.305 120.400 -0.213 0.000 2.211 259 K HA -0.088 4.232 4.320 0.000 0.000 0.204 259 K C 2.239 178.682 176.600 -0.260 0.000 1.047 259 K CA 0.564 56.721 56.287 -0.217 0.000 0.935 259 K CB -0.056 32.306 32.500 -0.229 0.000 0.728 259 K HN 0.260 nan 8.250 nan 0.000 0.452 260 I N 0.564 120.945 120.570 -0.315 0.000 2.277 260 I HA -0.191 3.979 4.170 0.000 0.000 0.243 260 I C 2.481 178.405 176.117 -0.321 0.000 1.094 260 I CA 0.666 61.797 61.300 -0.283 0.000 1.393 260 I CB -0.333 37.532 38.000 -0.225 0.000 1.078 260 I HN 0.085 nan 8.210 nan 0.000 0.417 261 A N 1.252 123.682 122.820 -0.649 0.000 1.948 261 A HA -0.237 4.083 4.320 0.000 0.000 0.220 261 A C 2.357 179.779 177.584 -0.270 0.000 1.177 261 A CA 1.674 53.261 52.037 -0.750 0.000 0.636 261 A CB -0.583 17.803 19.000 -1.024 0.000 0.815 261 A HN 0.351 nan 8.150 nan 0.000 0.449 262 R N -0.666 119.695 120.500 -0.231 0.000 2.061 262 R HA -0.083 4.257 4.340 0.000 0.000 0.230 262 R C 2.391 178.633 176.300 -0.096 0.000 1.140 262 R CA 1.572 57.592 56.100 -0.134 0.000 0.940 262 R CB -0.368 29.857 30.300 -0.124 0.000 0.839 262 R HN 0.529 nan 8.270 nan 0.000 0.429 263 K N 0.173 120.507 120.400 -0.110 0.000 2.211 263 K HA -0.106 4.214 4.320 0.000 0.000 0.203 263 K C 1.955 178.524 176.600 -0.051 0.000 1.050 263 K CA 1.434 57.671 56.287 -0.084 0.000 0.945 263 K CB 0.008 32.441 32.500 -0.111 0.000 0.732 263 K HN 0.035 nan 8.250 nan 0.000 0.451 264 T N 0.090 114.621 114.554 -0.038 0.000 3.023 264 T HA -0.010 4.340 4.350 0.000 0.000 0.266 264 T C 0.007 174.729 174.700 0.036 0.000 1.093 264 T CA 0.594 62.709 62.100 0.024 0.000 1.129 264 T CB 0.056 68.991 68.868 0.113 0.000 0.899 264 T HN 0.237 nan 8.240 nan 0.000 0.491 265 K N 0.670 121.078 120.400 0.014 0.000 3.192 265 K HA -0.133 4.187 4.320 0.000 0.000 0.278 265 K C -0.557 176.075 176.600 0.053 0.000 1.164 265 K CA 0.479 56.777 56.287 0.018 0.000 0.816 265 K CB -2.320 30.186 32.500 0.010 0.000 1.256 265 K HN 0.490 nan 8.250 nan 0.000 0.497 266 I N 0.756 121.394 120.570 0.114 0.000 2.406 266 I HA 0.084 4.254 4.170 0.000 0.000 0.290 266 I C 0.892 177.142 176.117 0.222 0.000 0.999 266 I CA -0.749 60.659 61.300 0.181 0.000 1.124 266 I CB 1.887 40.065 38.000 0.297 0.000 1.289 266 I HN 0.012 nan 8.210 nan 0.000 0.441 267 S N 4.231 120.009 115.700 0.130 0.000 3.074 267 S HA -0.124 4.346 4.470 0.000 0.000 0.359 267 S C 1.371 176.103 174.600 0.221 0.000 1.207 267 S CA -0.013 58.252 58.200 0.107 0.000 1.061 267 S CB 0.004 63.228 63.200 0.041 0.000 0.769 267 S HN 0.622 nan 8.310 nan 0.000 0.512 268 R N 4.050 124.633 120.500 0.139 0.000 2.241 268 R HA -0.095 4.245 4.340 0.000 0.000 0.224 268 R C 1.525 177.964 176.300 0.232 0.000 1.101 268 R CA 2.086 58.270 56.100 0.139 0.000 0.995 268 R CB -0.300 29.980 30.300 -0.033 0.000 0.870 268 R HN 0.773 nan 8.270 nan 0.000 0.463 269 E N -0.000 120.298 120.200 0.163 0.000 2.268 269 E HA -0.110 4.240 4.350 0.000 0.000 0.195 269 E C 1.399 178.123 176.600 0.207 0.000 0.995 269 E CA 1.162 57.653 56.400 0.152 0.000 0.836 269 E CB 0.037 29.793 29.700 0.094 0.000 0.763 269 E HN 0.351 nan 8.360 nan 0.000 0.491 270 K N 0.005 120.514 120.400 0.181 0.000 2.288 270 K HA -0.015 4.305 4.320 0.000 0.000 0.201 270 K C -0.251 176.417 176.600 0.114 0.000 1.048 270 K CA 0.367 56.689 56.287 0.060 0.000 0.956 270 K CB 0.033 32.446 32.500 -0.146 0.000 0.746 270 K HN 0.099 nan 8.250 nan 0.000 0.461 271 F N 2.119 122.131 119.950 0.104 0.000 2.405 271 F HA 0.191 4.718 4.527 0.000 0.000 0.358 271 F C 0.352 176.210 175.800 0.097 0.000 1.151 271 F CA -0.652 57.406 58.000 0.096 0.000 1.161 271 F CB 0.069 39.102 39.000 0.055 0.000 1.245 271 F HN -0.191 nan 8.300 nan 0.000 0.545 272 L N 3.330 124.677 121.223 0.207 0.000 2.416 272 L HA 0.281 4.621 4.340 0.000 0.000 0.272 272 L C 0.569 177.506 176.870 0.112 0.000 1.161 272 L CA 0.049 54.967 54.840 0.130 0.000 0.845 272 L CB 0.484 42.569 42.059 0.044 0.000 1.119 272 L HN 0.482 nan 8.230 nan 0.000 0.464 273 T N 1.958 116.564 114.554 0.087 0.000 2.918 273 T HA 0.338 4.688 4.350 0.000 0.000 0.286 273 T C 0.498 175.231 174.700 0.056 0.000 1.026 273 T CA -0.377 61.762 62.100 0.065 0.000 1.031 273 T CB 1.782 70.682 68.868 0.053 0.000 1.046 273 T HN 0.713 nan 8.240 nan 0.000 0.479 274 N N -0.075 118.660 118.700 0.058 0.000 1.921 274 N HA -0.031 4.709 4.740 0.000 0.000 0.237 274 N C 1.991 177.581 175.510 0.134 0.000 1.352 274 N CA -0.012 53.105 53.050 0.112 0.000 0.805 274 N CB 0.183 38.742 38.487 0.121 0.000 1.159 274 N HN 0.541 nan 8.380 nan 0.000 0.473 275 M N 1.637 121.271 119.600 0.056 0.000 2.331 275 M HA -0.160 4.320 4.480 0.000 0.000 0.260 275 M C 0.867 177.171 176.300 0.008 0.000 1.072 275 M CA 1.812 57.128 55.300 0.025 0.000 1.065 275 M CB -1.155 31.410 32.600 -0.057 0.000 1.392 275 M HN 0.069 nan 8.290 nan 0.000 0.427 276 D N 0.839 121.238 120.400 -0.001 0.000 2.218 276 D HA -0.170 4.470 4.640 0.000 0.000 0.204 276 D C 1.401 177.673 176.300 -0.047 0.000 0.976 276 D CA 1.308 55.301 54.000 -0.012 0.000 0.853 276 D CB -0.427 40.385 40.800 0.020 0.000 0.939 276 D HN 0.414 nan 8.370 nan 0.000 0.481 277 K N -0.953 119.375 120.400 -0.120 0.000 2.348 277 K HA 0.082 4.402 4.320 0.000 0.000 0.194 277 K C 0.978 177.215 176.600 -0.604 0.000 1.052 277 K CA 0.295 56.344 56.287 -0.396 0.000 1.004 277 K CB 0.215 32.341 32.500 -0.622 0.000 0.873 277 K HN 0.344 nan 8.250 nan 0.000 0.523 278 Y N -0.186 120.119 120.300 0.007 0.000 2.423 278 Y HA 0.258 4.808 4.550 0.000 0.000 0.257 278 Y C 1.239 177.151 175.900 0.020 0.000 1.087 278 Y CA 0.033 58.144 58.100 0.018 0.000 1.258 278 Y CB 0.666 39.133 38.460 0.011 0.000 1.237 278 Y HN 0.151 nan 8.280 nan 0.000 0.517 279 G N 1.629 110.495 108.800 0.109 0.000 2.645 279 G HA2 -0.325 3.635 3.960 0.000 0.000 0.239 279 G HA3 -0.325 3.635 3.960 0.000 0.000 0.239 279 G C -0.499 174.386 174.900 -0.024 0.000 1.331 279 G CA -0.239 44.871 45.100 0.017 0.000 0.890 279 G HN 0.310 nan 8.290 nan 0.000 0.572 280 N N 1.187 119.793 118.700 -0.156 0.000 2.411 280 N HA 0.362 5.102 4.740 0.000 0.000 0.259 280 N C 1.270 176.820 175.510 0.066 0.000 1.103 280 N CA 0.764 53.685 53.050 -0.215 0.000 0.954 280 N CB 0.596 38.688 38.487 -0.658 0.000 1.085 280 N HN 0.992 nan 8.380 nan 0.000 0.485 281 T N 0.193 114.865 114.554 0.196 0.000 3.174 281 T HA 0.141 4.491 4.350 0.000 0.000 0.269 281 T C 0.984 175.952 174.700 0.446 0.000 1.017 281 T CA 0.087 62.397 62.100 0.351 0.000 0.899 281 T CB -0.141 68.852 68.868 0.208 0.000 1.077 281 T HN 0.480 nan 8.240 nan 0.000 0.552 282 S N 2.118 118.130 115.700 0.520 0.000 4.150 282 S HA -0.407 4.063 4.470 0.000 0.000 0.541 282 S C 1.908 176.630 174.600 0.203 0.000 1.860 282 S CA 2.127 60.593 58.200 0.443 0.000 4.226 282 S CB -1.704 61.899 63.200 0.673 0.000 0.445 282 S HN 1.548 nan 8.310 nan 0.000 0.470 283 A N 1.026 123.946 122.820 0.166 0.000 2.172 283 A HA 0.458 4.778 4.320 0.000 0.000 0.216 283 A C 2.229 179.866 177.584 0.088 0.000 1.154 283 A CA 2.061 54.167 52.037 0.115 0.000 0.701 283 A CB -0.980 18.089 19.000 0.115 0.000 0.789 283 A HN 1.602 nan 8.150 nan 0.000 0.465 284 A N -0.245 122.621 122.820 0.076 0.000 2.220 284 A HA 0.223 4.543 4.320 0.000 0.000 0.211 284 A C 2.224 179.758 177.584 -0.083 0.000 1.176 284 A CA 1.130 53.150 52.037 -0.027 0.000 0.834 284 A CB -0.552 18.456 19.000 0.014 0.000 0.868 284 A HN 0.797 nan 8.150 nan 0.000 0.488 285 S N 1.081 116.791 115.700 0.017 0.000 2.359 285 S HA -0.223 4.247 4.470 0.000 0.000 0.223 285 S C 1.845 176.393 174.600 -0.086 0.000 1.039 285 S CA 1.675 59.870 58.200 -0.008 0.000 1.042 285 S CB -0.835 62.426 63.200 0.103 0.000 0.915 285 S HN 0.474 nan 8.310 nan 0.000 0.439 286 I N 2.976 123.500 120.570 -0.076 0.000 2.179 286 I HA -0.069 4.101 4.170 0.000 0.000 0.242 286 I C -0.355 175.593 176.117 -0.283 0.000 1.088 286 I CA 1.206 62.439 61.300 -0.111 0.000 1.357 286 I CB -1.437 36.571 38.000 0.014 0.000 1.051 286 I HN 0.338 nan 8.210 nan 0.000 0.409 287 P HA -0.116 nan 4.420 nan 0.000 0.221 287 P C 1.846 178.952 177.300 -0.324 0.000 1.150 287 P CA 1.527 64.258 63.100 -0.615 0.000 0.800 287 P CB 0.008 31.096 31.700 -1.020 0.000 0.787 288 I N -0.655 119.737 120.570 -0.297 0.000 2.286 288 I HA -0.197 3.974 4.170 0.000 0.000 0.245 288 I C 2.486 178.456 176.117 -0.245 0.000 1.104 288 I CA 0.842 61.963 61.300 -0.298 0.000 1.397 288 I CB -0.678 37.058 38.000 -0.439 0.000 1.072 288 I HN -0.089 nan 8.210 nan 0.000 0.417 289 L N 0.720 121.825 121.223 -0.197 0.000 2.083 289 L HA -0.187 4.153 4.340 0.000 0.000 0.209 289 L C 2.199 179.009 176.870 -0.100 0.000 1.083 289 L CA 1.717 56.486 54.840 -0.118 0.000 0.752 289 L CB -0.631 41.385 42.059 -0.072 0.000 0.899 289 L HN 0.175 nan 8.230 nan 0.000 0.433 290 L N -0.349 120.807 121.223 -0.111 0.000 2.027 290 L HA -0.172 4.168 4.340 0.000 0.000 0.206 290 L C 2.124 178.948 176.870 -0.078 0.000 1.074 290 L CA 2.264 57.054 54.840 -0.082 0.000 0.745 290 L CB -1.095 40.927 42.059 -0.062 0.000 0.898 290 L HN 0.450 nan 8.230 nan 0.000 0.433 291 D N -0.655 119.691 120.400 -0.090 0.000 2.084 291 D HA -0.225 4.415 4.640 0.000 0.000 0.194 291 D C 2.056 178.321 176.300 -0.059 0.000 0.990 291 D CA 1.593 55.553 54.000 -0.067 0.000 0.826 291 D CB -0.041 40.716 40.800 -0.071 0.000 0.971 291 D HN 0.498 nan 8.370 nan 0.000 0.453 292 E N -0.368 119.791 120.200 -0.068 0.000 2.097 292 E HA -0.232 4.118 4.350 0.000 0.000 0.196 292 E C 2.062 178.635 176.600 -0.045 0.000 1.000 292 E CA 0.996 57.372 56.400 -0.041 0.000 0.804 292 E CB -0.182 29.505 29.700 -0.023 0.000 0.740 292 E HN 0.378 nan 8.360 nan 0.000 0.454 293 A N 0.668 123.446 122.820 -0.069 0.000 1.930 293 A HA -0.120 4.200 4.320 0.000 0.000 0.217 293 A C 2.457 179.985 177.584 -0.093 0.000 1.175 293 A CA 1.007 52.983 52.037 -0.101 0.000 0.627 293 A CB -0.478 18.433 19.000 -0.147 0.000 0.815 293 A HN 0.114 nan 8.150 nan 0.000 0.443 294 V N -0.026 119.845 119.914 -0.072 0.000 2.343 294 V HA -0.262 3.858 4.120 0.000 0.000 0.247 294 V C 2.507 178.577 176.094 -0.039 0.000 1.051 294 V CA 2.276 64.544 62.300 -0.053 0.000 1.036 294 V CB -0.669 31.132 31.823 -0.036 0.000 0.654 294 V HN 0.758 nan 8.190 nan 0.000 0.451 295 E N 0.335 120.515 120.200 -0.033 0.000 2.085 295 E HA -0.245 4.105 4.350 0.000 0.000 0.194 295 E C 1.953 178.542 176.600 -0.019 0.000 0.994 295 E CA 1.450 57.838 56.400 -0.021 0.000 0.801 295 E CB -0.065 29.626 29.700 -0.015 0.000 0.743 295 E HN 0.597 nan 8.360 nan 0.000 0.453 296 N N -0.680 118.005 118.700 -0.027 0.000 2.396 296 N HA -0.058 4.682 4.740 0.000 0.000 0.180 296 N C 1.234 176.729 175.510 -0.026 0.000 1.028 296 N CA 1.204 54.241 53.050 -0.022 0.000 0.893 296 N CB 0.629 39.100 38.487 -0.027 0.000 0.967 296 N HN 0.384 nan 8.380 nan 0.000 0.440 297 G N -0.397 108.381 108.800 -0.037 0.000 2.175 297 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 297 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 297 G C 1.101 175.970 174.900 -0.051 0.000 0.982 297 G CA 0.769 45.850 45.100 -0.032 0.000 0.641 297 G HN 0.322 nan 8.290 nan 0.000 0.527 298 T N 0.403 114.902 114.554 -0.092 0.000 2.788 298 T HA 0.158 4.508 4.350 0.000 0.000 0.268 298 T C 1.182 175.743 174.700 -0.232 0.000 1.044 298 T CA 1.292 63.291 62.100 -0.167 0.000 1.139 298 T CB 0.024 68.736 68.868 -0.259 0.000 0.867 298 T HN 0.406 nan 8.240 nan 0.000 0.454 299 L N 0.651 121.757 121.223 -0.195 0.000 2.342 299 L HA 0.635 4.975 4.340 0.000 0.000 0.271 299 L C -0.878 175.955 176.870 -0.061 0.000 1.008 299 L CA -0.947 53.807 54.840 -0.144 0.000 0.818 299 L CB 2.113 44.077 42.059 -0.159 0.000 1.296 299 L HN 0.061 nan 8.230 nan 0.000 0.427 300 I N 2.940 123.496 120.570 -0.022 0.000 2.534 300 I HA 0.274 4.444 4.170 0.000 0.000 0.286 300 I C -0.455 175.668 176.117 0.010 0.000 1.094 300 I CA -0.480 60.818 61.300 -0.004 0.000 1.055 300 I CB 1.960 39.963 38.000 0.005 0.000 1.225 300 I HN 0.371 nan 8.210 nan 0.000 0.435 301 L N 5.855 127.085 121.223 0.011 0.000 2.490 301 L HA 0.251 4.591 4.340 0.000 0.000 0.274 301 L C 1.440 178.332 176.870 0.037 0.000 1.201 301 L CA 0.831 55.687 54.840 0.026 0.000 0.869 301 L CB 0.152 42.224 42.059 0.022 0.000 1.123 301 L HN 1.064 nan 8.230 nan 0.000 0.484 302 G N 1.298 110.133 108.800 0.058 0.000 2.258 302 G HA2 -0.364 3.596 3.960 0.000 0.000 0.233 302 G HA3 -0.364 3.596 3.960 0.000 0.000 0.233 302 G C 1.109 176.030 174.900 0.035 0.000 1.006 302 G CA 0.586 45.722 45.100 0.059 0.000 0.620 302 G HN 0.739 nan 8.290 nan 0.000 0.511 303 S N -0.029 115.688 115.700 0.028 0.000 2.419 303 S HA 0.005 4.475 4.470 0.000 0.000 0.233 303 S C 1.432 176.039 174.600 0.011 0.000 1.016 303 S CA 1.892 60.105 58.200 0.021 0.000 0.974 303 S CB -0.246 62.971 63.200 0.028 0.000 0.786 303 S HN 1.415 nan 8.310 nan 0.000 0.492 304 Q N -0.062 119.740 119.800 0.003 0.000 2.429 304 Q HA -0.187 4.153 4.340 0.000 0.000 0.232 304 Q C -0.448 175.541 176.000 -0.018 0.000 0.724 304 Q CA 0.963 56.749 55.803 -0.028 0.000 1.287 304 Q CB -1.761 26.953 28.738 -0.040 0.000 1.429 304 Q HN 0.982 nan 8.270 nan 0.000 0.721 305 Q N 0.967 120.775 119.800 0.013 0.000 2.364 305 Q HA 0.196 4.536 4.340 0.000 0.000 0.267 305 Q C -0.442 175.566 176.000 0.014 0.000 0.999 305 Q CA -0.041 55.781 55.803 0.033 0.000 0.886 305 Q CB 0.514 29.314 28.738 0.104 0.000 1.243 305 Q HN 0.170 nan 8.270 nan 0.000 0.415 306 R N 2.000 122.499 120.500 -0.001 0.000 2.272 306 R HA 0.280 4.620 4.340 0.000 0.000 0.334 306 R C -0.723 175.578 176.300 0.000 0.000 1.117 306 R CA -0.252 55.837 56.100 -0.019 0.000 0.966 306 R CB 0.254 30.533 30.300 -0.035 0.000 1.049 306 R HN 0.395 nan 8.270 nan 0.000 0.477 307 V N 3.376 123.295 119.914 0.008 0.000 2.547 307 V HA 0.396 4.516 4.120 0.000 0.000 0.299 307 V C -0.121 175.979 176.094 0.010 0.000 1.040 307 V CA -0.898 61.421 62.300 0.031 0.000 0.913 307 V CB 2.031 33.880 31.823 0.042 0.000 0.992 307 V HN 0.436 nan 8.190 nan 0.000 0.449 308 V N 6.205 126.127 119.914 0.013 0.000 2.588 308 V HA 0.622 4.742 4.120 0.000 0.000 0.304 308 V C -0.960 175.170 176.094 0.060 0.000 1.042 308 V CA -0.464 61.853 62.300 0.029 0.000 0.877 308 V CB 1.762 33.590 31.823 0.008 0.000 0.996 308 V HN 0.742 nan 8.190 nan 0.000 0.425 309 L N 6.702 127.990 121.223 0.109 0.000 2.298 309 L HA 0.684 5.024 4.340 0.000 0.000 0.284 309 L C -0.072 176.915 176.870 0.194 0.000 1.013 309 L CA -0.336 54.600 54.840 0.160 0.000 0.824 309 L CB 1.894 44.081 42.059 0.213 0.000 1.221 309 L HN 0.853 nan 8.230 nan 0.000 0.418 310 T N -0.240 114.444 114.554 0.218 0.000 2.848 310 T HA 0.779 5.129 4.350 0.000 0.000 0.285 310 T C -0.173 174.728 174.700 0.335 0.000 0.995 310 T CA -0.614 61.656 62.100 0.284 0.000 0.970 310 T CB 1.998 71.040 68.868 0.290 0.000 0.976 310 T HN 0.641 nan 8.240 nan 0.000 0.441 311 G N 2.186 111.190 108.800 0.340 0.000 2.537 311 G HA2 0.859 4.819 3.960 0.000 0.000 0.308 311 G HA3 0.859 4.819 3.960 0.000 0.000 0.308 311 G C -1.312 173.815 174.900 0.377 0.000 1.237 311 G CA -1.246 43.981 45.100 0.212 0.000 0.968 311 G HN 1.100 nan 8.290 nan 0.000 0.481 312 F N -1.646 118.433 119.950 0.215 0.000 2.688 312 F HA 0.840 5.367 4.527 0.000 0.000 0.308 312 F C 0.148 176.095 175.800 0.245 0.000 1.117 312 F CA -0.494 57.707 58.000 0.334 0.000 0.976 312 F CB 1.272 40.458 39.000 0.310 0.000 1.291 312 F HN 1.386 nan 8.300 nan 0.000 0.439 313 G N 0.318 109.405 108.800 0.479 0.000 2.441 313 G HA2 0.466 4.426 3.960 0.000 0.000 0.222 313 G HA3 0.466 4.426 3.960 0.000 0.000 0.222 313 G C -0.198 174.800 174.900 0.163 0.000 1.254 313 G CA -0.111 45.154 45.100 0.275 0.000 0.959 313 G HN 1.534 nan 8.290 nan 0.000 0.474 314 G N -0.107 108.763 108.800 0.118 0.000 2.115 314 G HA2 0.473 4.433 3.960 0.000 0.000 0.244 314 G HA3 0.473 4.433 3.960 0.000 0.000 0.244 314 G C 1.134 176.097 174.900 0.105 0.000 1.105 314 G CA 2.036 47.201 45.100 0.108 0.000 0.893 314 G HN 2.270 nan 8.290 nan 0.000 0.443 315 G N 1.702 110.579 108.800 0.127 0.000 3.957 315 G HA2 -0.011 3.949 3.960 0.000 0.000 0.131 315 G HA3 -0.011 3.949 3.960 0.000 0.000 0.131 315 G C -0.062 174.955 174.900 0.195 0.000 2.236 315 G CA -0.373 44.819 45.100 0.153 0.000 1.096 315 G HN 0.727 nan 8.290 nan 0.000 0.322 316 L N 2.958 124.268 121.223 0.145 0.000 2.426 316 L HA 0.621 4.961 4.340 0.000 0.000 0.271 316 L C 1.004 178.075 176.870 0.334 0.000 1.169 316 L CA 0.614 55.516 54.840 0.104 0.000 0.836 316 L CB 1.155 43.094 42.059 -0.200 0.000 1.112 316 L HN 0.720 nan 8.230 nan 0.000 0.465 317 T N -0.981 113.809 114.554 0.393 0.000 2.906 317 T HA 0.831 5.181 4.350 0.000 0.000 0.295 317 T C -1.101 174.035 174.700 0.727 0.000 1.061 317 T CA -0.788 61.559 62.100 0.411 0.000 1.000 317 T CB 1.811 70.674 68.868 -0.007 0.000 1.103 317 T HN 0.730 nan 8.240 nan 0.000 0.486 318 W N -0.435 121.057 121.300 0.321 0.000 3.319 318 W HA 0.663 5.323 4.660 0.000 0.000 0.300 318 W C -1.102 175.641 176.519 0.373 0.000 1.244 318 W CA -0.654 56.910 57.345 0.365 0.000 1.193 318 W CB 0.441 30.157 29.460 0.426 0.000 1.359 318 W HN 1.237 nan 8.180 nan 0.000 0.568 319 G N 1.039 110.092 108.800 0.423 0.000 2.411 319 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 319 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 319 G C -1.828 173.233 174.900 0.269 0.000 1.542 319 G CA -0.745 44.498 45.100 0.238 0.000 0.814 319 G HN 0.737 nan 8.290 nan 0.000 0.557 320 S N -0.740 115.074 115.700 0.190 0.000 2.600 320 S HA 0.825 5.295 4.470 0.000 0.000 0.300 320 S C -0.683 173.998 174.600 0.135 0.000 1.087 320 S CA -0.704 57.602 58.200 0.176 0.000 0.965 320 S CB 1.680 64.975 63.200 0.159 0.000 1.089 320 S HN 0.589 nan 8.310 nan 0.000 0.496 321 L N 2.438 123.744 121.223 0.138 0.000 2.404 321 L HA 0.480 4.820 4.340 0.000 0.000 0.272 321 L C -1.368 175.561 176.870 0.098 0.000 0.980 321 L CA -0.757 54.166 54.840 0.137 0.000 0.836 321 L CB 1.576 43.750 42.059 0.191 0.000 1.238 321 L HN 0.424 nan 8.230 nan 0.000 0.408 322 L N 6.523 127.791 121.223 0.075 0.000 2.261 322 L HA 0.601 4.941 4.340 0.000 0.000 0.289 322 L C -0.768 176.101 176.870 -0.001 0.000 1.059 322 L CA -0.177 54.681 54.840 0.030 0.000 0.816 322 L CB 0.801 42.873 42.059 0.021 0.000 1.191 322 L HN 0.452 nan 8.230 nan 0.000 0.431 323 L N 2.314 123.501 121.223 -0.059 0.000 2.415 323 L HA 0.746 5.086 4.340 0.000 0.000 0.256 323 L C -0.264 176.526 176.870 -0.133 0.000 1.010 323 L CA -0.725 54.013 54.840 -0.170 0.000 0.826 323 L CB 1.465 43.259 42.059 -0.442 0.000 1.405 323 L HN 0.392 nan 8.230 nan 0.000 0.410 324 T N 1.465 115.931 114.554 -0.146 0.000 2.756 324 T HA 0.643 4.993 4.350 0.000 0.000 0.290 324 T C 0.016 174.693 174.700 -0.038 0.000 0.985 324 T CA -0.242 61.797 62.100 -0.101 0.000 0.955 324 T CB 0.044 68.818 68.868 -0.156 0.000 0.930 324 T HN 0.555 nan 8.240 nan 0.000 0.451 325 L N 0.000 121.217 121.223 -0.010 0.000 2.949 325 L HA 0.000 4.340 4.340 0.000 0.000 0.249 325 L CA 0.000 54.860 54.840 0.033 0.000 0.813 325 L CB 0.000 42.068 42.059 0.014 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502