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 1hnz_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.548 123.768 121.223 -0.004 0.000 2.397 2 L HA 0.248 4.588 4.340 -0.000 0.000 0.263 2 L C 1.306 178.172 176.870 -0.006 0.000 1.136 2 L CA 0.109 54.946 54.840 -0.006 0.000 1.019 2 L CB 0.629 42.684 42.059 -0.007 0.000 1.352 2 L HN 1.033 nan 8.230 nan 0.000 0.420 3 T N -1.584 112.966 114.554 -0.006 0.000 2.760 3 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 3 T C 0.711 175.409 174.700 -0.003 0.000 1.047 3 T CA 1.191 63.287 62.100 -0.005 0.000 1.139 3 T CB 0.016 68.879 68.868 -0.008 0.000 0.855 3 T HN 0.433 nan 8.240 nan 0.000 0.471 4 D N 0.940 121.337 120.400 -0.005 0.000 2.330 4 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 4 D C -2.407 173.891 176.300 -0.003 0.000 1.306 4 D CA -2.172 51.828 54.000 0.001 0.000 0.956 4 D CB 1.905 42.701 40.800 -0.006 0.000 1.261 4 D HN -0.052 nan 8.370 nan 0.000 0.544 5 P HA -0.136 nan 4.420 nan 0.000 0.214 5 P C 1.882 179.168 177.300 -0.025 0.000 1.163 5 P CA 0.602 63.699 63.100 -0.005 0.000 0.889 5 P CB 0.427 32.136 31.700 0.015 0.000 0.790 6 I N -0.245 120.322 120.570 -0.006 0.000 2.127 6 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 6 I C 2.296 178.367 176.117 -0.076 0.000 1.075 6 I CA 1.882 63.144 61.300 -0.063 0.000 1.334 6 I CB -2.077 35.907 38.000 -0.025 0.000 1.040 6 I HN -0.080 nan 8.210 nan 0.000 0.405 7 A N 0.560 123.351 122.820 -0.048 0.000 1.892 7 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 7 A C 2.238 179.780 177.584 -0.070 0.000 1.188 7 A CA 2.221 54.221 52.037 -0.061 0.000 0.631 7 A CB -0.949 18.024 19.000 -0.044 0.000 0.822 7 A HN 0.568 nan 8.150 nan 0.000 0.447 8 D N -0.711 119.657 120.400 -0.054 0.000 2.108 8 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 8 D C 2.015 178.275 176.300 -0.066 0.000 0.995 8 D CA 2.047 56.016 54.000 -0.052 0.000 0.834 8 D CB -0.292 40.486 40.800 -0.036 0.000 0.967 8 D HN 0.453 nan 8.370 nan 0.000 0.446 9 M N 0.441 119.997 119.600 -0.075 0.000 2.110 9 M HA -0.258 4.222 4.480 -0.000 0.000 0.257 9 M C 2.532 178.768 176.300 -0.108 0.000 1.071 9 M CA 1.597 56.843 55.300 -0.090 0.000 1.096 9 M CB -0.279 32.252 32.600 -0.116 0.000 1.300 9 M HN 0.104 nan 8.290 nan 0.000 0.411 10 L N -0.556 120.591 121.223 -0.127 0.000 2.021 10 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 10 L C 2.387 179.170 176.870 -0.144 0.000 1.074 10 L CA 2.081 56.831 54.840 -0.151 0.000 0.760 10 L CB -1.455 40.506 42.059 -0.164 0.000 0.889 10 L HN 0.409 nan 8.230 nan 0.000 0.433 11 T N -0.739 113.742 114.554 -0.121 0.000 2.708 11 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 11 T C 2.014 176.657 174.700 -0.096 0.000 1.037 11 T CA 1.209 63.242 62.100 -0.111 0.000 1.146 11 T CB -0.181 68.635 68.868 -0.088 0.000 0.865 11 T HN 0.305 nan 8.240 nan 0.000 0.435 12 R N 0.411 120.864 120.500 -0.079 0.000 2.083 12 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 12 R C 2.449 178.704 176.300 -0.076 0.000 1.137 12 R CA 1.425 57.487 56.100 -0.064 0.000 0.951 12 R CB -0.743 29.530 30.300 -0.046 0.000 0.851 12 R HN 0.382 nan 8.270 nan 0.000 0.434 13 I N 0.499 121.013 120.570 -0.093 0.000 2.151 13 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 13 I C 2.879 178.925 176.117 -0.118 0.000 1.080 13 I CA 1.465 62.702 61.300 -0.104 0.000 1.339 13 I CB -0.321 37.606 38.000 -0.123 0.000 1.039 13 I HN 0.158 nan 8.210 nan 0.000 0.409 14 R N 0.861 121.278 120.500 -0.138 0.000 2.083 14 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 14 R C 2.171 178.399 176.300 -0.121 0.000 1.137 14 R CA 1.907 57.917 56.100 -0.151 0.000 0.951 14 R CB -0.232 29.966 30.300 -0.171 0.000 0.851 14 R HN 0.400 nan 8.270 nan 0.000 0.434 15 N N 0.388 119.029 118.700 -0.098 0.000 2.120 15 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 15 N C 1.610 177.077 175.510 -0.071 0.000 1.024 15 N CA 1.464 54.467 53.050 -0.079 0.000 0.852 15 N CB -0.276 38.174 38.487 -0.062 0.000 1.003 15 N HN 0.317 nan 8.380 nan 0.000 0.424 16 A N 0.731 123.514 122.820 -0.062 0.000 1.969 16 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 16 A C 2.363 179.931 177.584 -0.028 0.000 1.169 16 A CA 2.040 54.056 52.037 -0.036 0.000 0.635 16 A CB -0.935 18.050 19.000 -0.026 0.000 0.810 16 A HN 0.502 nan 8.150 nan 0.000 0.445 17 T N -2.397 112.125 114.554 -0.052 0.000 2.857 17 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 17 T C 1.903 176.428 174.700 -0.292 0.000 1.048 17 T CA 1.227 63.310 62.100 -0.027 0.000 1.139 17 T CB -0.281 68.545 68.868 -0.069 0.000 0.874 17 T HN 0.272 nan 8.240 nan 0.000 0.455 18 R N 1.552 121.911 120.500 -0.236 0.000 2.159 18 R HA 0.030 4.370 4.340 -0.000 0.000 0.237 18 R C 2.316 178.452 176.300 -0.273 0.000 1.131 18 R CA 1.123 57.067 56.100 -0.261 0.000 0.982 18 R CB -1.054 29.169 30.300 -0.128 0.000 0.868 18 R HN 0.642 nan 8.270 nan 0.000 0.453 19 V N -4.665 115.141 119.914 -0.181 0.000 3.376 19 V HA 0.230 4.350 4.120 -0.000 0.000 0.313 19 V C -0.346 175.790 176.094 0.070 0.000 1.393 19 V CA -0.571 61.722 62.300 -0.012 0.000 1.125 19 V CB -0.855 30.972 31.823 0.007 0.000 1.037 19 V HN 0.394 nan 8.190 nan 0.000 0.440 20 Y N -0.568 119.678 120.300 -0.090 0.000 4.177 20 Y HA -0.207 4.343 4.550 -0.000 0.000 0.227 20 Y C 1.030 176.883 175.900 -0.078 0.000 1.154 20 Y CA 0.588 58.519 58.100 -0.282 0.000 1.887 20 Y CB -2.038 36.138 38.460 -0.473 0.000 1.594 20 Y HN 0.400 nan 8.280 nan 0.000 0.668 21 K N 1.104 121.587 120.400 0.139 0.000 2.494 21 K HA -0.051 4.269 4.320 -0.000 0.000 0.273 21 K C 1.405 178.140 176.600 0.225 0.000 0.970 21 K CA 0.409 56.773 56.287 0.128 0.000 0.963 21 K CB 0.554 33.093 32.500 0.064 0.000 0.913 21 K HN 0.605 nan 8.250 nan 0.000 0.502 22 E N 0.508 120.805 120.200 0.162 0.000 2.075 22 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 22 E C 0.642 177.303 176.600 0.101 0.000 0.969 22 E CA 0.419 56.940 56.400 0.202 0.000 0.815 22 E CB 0.372 30.173 29.700 0.168 0.000 0.776 22 E HN 0.533 nan 8.360 nan 0.000 0.457 23 S N -1.355 114.338 115.700 -0.011 0.000 2.623 23 S HA 0.455 4.925 4.470 -0.000 0.000 0.287 23 S C -0.676 173.838 174.600 -0.144 0.000 1.123 23 S CA 0.119 58.192 58.200 -0.212 0.000 1.016 23 S CB 1.681 64.735 63.200 -0.244 0.000 1.233 23 S HN 0.152 nan 8.310 nan 0.000 0.512 24 T N 1.386 115.832 114.554 -0.181 0.000 3.758 24 T HA 0.213 4.563 4.350 -0.000 0.000 0.443 24 T C -2.517 172.132 174.700 -0.086 0.000 1.245 24 T CA -0.629 61.408 62.100 -0.104 0.000 1.066 24 T CB -0.196 68.629 68.868 -0.073 0.000 1.371 24 T HN 0.567 nan 8.240 nan 0.000 0.434 25 D N 1.982 122.352 120.400 -0.051 0.000 2.312 25 D HA 0.661 5.301 4.640 -0.000 0.000 0.248 25 D C -0.028 176.355 176.300 0.138 0.000 1.086 25 D CA -0.020 54.002 54.000 0.036 0.000 0.948 25 D CB 1.843 42.596 40.800 -0.079 0.000 1.162 25 D HN 0.628 nan 8.370 nan 0.000 0.446 26 V N 0.176 120.260 119.914 0.282 0.000 2.882 26 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 26 V C -2.990 173.116 176.094 0.019 0.000 1.273 26 V CA -2.099 60.299 62.300 0.163 0.000 0.949 26 V CB 2.393 34.224 31.823 0.013 0.000 1.071 26 V HN 0.283 nan 8.190 nan 0.000 0.432 27 P HA 0.192 nan 4.420 nan 0.000 0.258 27 P C -0.066 177.035 177.300 -0.331 0.000 1.172 27 P CA 0.882 63.624 63.100 -0.597 0.000 0.762 27 P CB 0.409 31.907 31.700 -0.336 0.000 0.764 28 A N 3.791 126.408 122.820 -0.339 0.000 2.425 28 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 28 A C 0.377 177.895 177.584 -0.110 0.000 1.084 28 A CA 0.444 52.382 52.037 -0.165 0.000 0.781 28 A CB -0.146 18.789 19.000 -0.108 0.000 1.019 28 A HN 0.575 nan 8.150 nan 0.000 0.490 29 S N 1.844 117.504 115.700 -0.067 0.000 2.542 29 S HA 0.475 4.945 4.470 -0.000 0.000 0.276 29 S C 0.559 175.165 174.600 0.009 0.000 1.148 29 S CA -0.921 57.269 58.200 -0.016 0.000 0.886 29 S CB 1.211 64.417 63.200 0.010 0.000 1.109 29 S HN 0.619 nan 8.310 nan 0.000 0.458 30 R N 0.778 121.304 120.500 0.044 0.000 2.097 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 30 R C 1.754 178.119 176.300 0.107 0.000 1.135 30 R CA 1.951 58.089 56.100 0.063 0.000 0.934 30 R CB -1.339 29.004 30.300 0.071 0.000 0.846 30 R HN 0.735 nan 8.270 nan 0.000 0.431 31 F N 2.002 121.927 119.950 -0.041 0.000 2.087 31 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 31 F C 2.225 177.986 175.800 -0.064 0.000 1.100 31 F CA 1.664 59.639 58.000 -0.042 0.000 1.226 31 F CB -0.290 38.689 39.000 -0.034 0.000 0.983 31 F HN -0.035 nan 8.300 nan 0.000 0.479 32 K N -0.195 120.125 120.400 -0.132 0.000 2.057 32 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 32 K C 2.169 178.597 176.600 -0.288 0.000 1.050 32 K CA 1.484 57.603 56.287 -0.279 0.000 0.935 32 K CB -0.303 32.087 32.500 -0.183 0.000 0.715 32 K HN 0.365 nan 8.250 nan 0.000 0.439 33 E N 0.607 120.676 120.200 -0.219 0.000 2.153 33 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 33 E C 1.604 178.065 176.600 -0.232 0.000 0.988 33 E CA 1.033 57.254 56.400 -0.299 0.000 0.811 33 E CB 0.262 29.884 29.700 -0.131 0.000 0.746 33 E HN 0.188 nan 8.360 nan 0.000 0.466 34 E N 0.574 120.703 120.200 -0.120 0.000 2.047 34 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 34 E C 2.261 178.790 176.600 -0.117 0.000 0.987 34 E CA 1.010 57.377 56.400 -0.055 0.000 0.799 34 E CB -0.250 29.476 29.700 0.042 0.000 0.752 34 E HN 0.461 nan 8.360 nan 0.000 0.449 35 I N 1.065 121.491 120.570 -0.239 0.000 2.163 35 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 35 I C 2.588 178.604 176.117 -0.167 0.000 1.085 35 I CA 1.000 62.158 61.300 -0.236 0.000 1.347 35 I CB -0.477 37.298 38.000 -0.374 0.000 1.044 35 I HN 0.050 nan 8.210 nan 0.000 0.408 36 L N 0.249 121.324 121.223 -0.247 0.000 2.079 36 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 36 L C 2.834 179.674 176.870 -0.051 0.000 1.081 36 L CA 1.296 55.995 54.840 -0.234 0.000 0.752 36 L CB -0.618 41.088 42.059 -0.588 0.000 0.896 36 L HN 0.225 nan 8.230 nan 0.000 0.433 37 R N -0.062 120.424 120.500 -0.023 0.000 2.119 37 R HA -0.231 4.109 4.340 -0.000 0.000 0.246 37 R C 2.178 178.541 176.300 0.105 0.000 1.146 37 R CA 1.792 57.978 56.100 0.144 0.000 0.962 37 R CB -0.282 30.083 30.300 0.108 0.000 0.863 37 R HN 0.228 nan 8.270 nan 0.000 0.442 38 I N 0.369 120.976 120.570 0.060 0.000 2.193 38 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 38 I C 2.030 178.218 176.117 0.118 0.000 1.084 38 I CA 0.922 62.268 61.300 0.077 0.000 1.365 38 I CB -0.449 37.589 38.000 0.064 0.000 1.064 38 I HN 0.138 nan 8.210 nan 0.000 0.410 39 L N 0.281 121.576 121.223 0.120 0.000 2.189 39 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 39 L C 2.440 179.420 176.870 0.182 0.000 1.097 39 L CA 2.112 57.074 54.840 0.204 0.000 0.764 39 L CB -1.910 40.213 42.059 0.107 0.000 0.900 39 L HN 0.317 nan 8.230 nan 0.000 0.436 40 A N -0.563 122.342 122.820 0.140 0.000 1.859 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.212 40 A C 2.450 180.065 177.584 0.051 0.000 1.238 40 A CA 0.799 52.904 52.037 0.114 0.000 0.613 40 A CB -0.532 18.567 19.000 0.164 0.000 0.904 40 A HN 0.256 nan 8.150 nan 0.000 0.457 41 R N -0.304 120.230 120.500 0.057 0.000 2.174 41 R HA -0.195 4.145 4.340 -0.000 0.000 0.253 41 R C 1.158 177.447 176.300 -0.020 0.000 1.165 41 R CA 1.831 57.944 56.100 0.023 0.000 0.984 41 R CB -0.127 30.196 30.300 0.038 0.000 0.873 41 R HN 0.401 nan 8.270 nan 0.000 0.456 42 E N -1.032 119.151 120.200 -0.028 0.000 2.481 42 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 42 E C 0.994 177.378 176.600 -0.358 0.000 1.047 42 E CA 0.811 57.121 56.400 -0.149 0.000 0.867 42 E CB 0.566 30.227 29.700 -0.065 0.000 0.858 42 E HN 0.634 nan 8.360 nan 0.000 0.513 43 G N 0.844 109.516 108.800 -0.214 0.000 2.143 43 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 43 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 43 G C 0.605 175.370 174.900 -0.225 0.000 0.981 43 G CA 0.273 45.243 45.100 -0.217 0.000 0.665 43 G HN 0.267 nan 8.290 nan 0.000 0.528 44 F N 0.774 120.726 119.950 0.004 0.000 2.661 44 F HA 0.391 4.918 4.527 -0.000 0.000 0.298 44 F C 1.696 177.463 175.800 -0.056 0.000 1.137 44 F CA 0.772 58.758 58.000 -0.023 0.000 1.454 44 F CB 0.114 39.102 39.000 -0.019 0.000 1.103 44 F HN 0.522 nan 8.300 nan 0.000 0.577 45 I N -4.457 116.182 120.570 0.116 0.000 2.913 45 I HA 0.334 4.504 4.170 -0.000 0.000 0.302 45 I C 0.627 176.782 176.117 0.063 0.000 1.246 45 I CA -0.948 60.393 61.300 0.068 0.000 1.010 45 I CB 2.074 40.133 38.000 0.098 0.000 1.259 45 I HN -0.360 nan 8.210 nan 0.000 0.434 46 K N 2.323 122.765 120.400 0.069 0.000 2.362 46 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 46 K C 0.729 177.373 176.600 0.074 0.000 1.046 46 K CA 1.036 57.361 56.287 0.062 0.000 0.952 46 K CB -0.106 32.444 32.500 0.084 0.000 0.753 46 K HN 1.009 nan 8.250 nan 0.000 0.466 47 G N 0.090 108.981 108.800 0.151 0.000 2.334 47 G HA2 0.000 3.960 3.960 -0.000 0.000 0.315 47 G HA3 0.000 3.960 3.960 -0.000 0.000 0.315 47 G C -1.741 173.351 174.900 0.321 0.000 1.284 47 G CA -0.540 44.659 45.100 0.165 0.000 0.985 47 G HN 0.183 nan 8.290 nan 0.000 0.504 48 Y N -1.097 119.308 120.300 0.174 0.000 2.670 48 Y HA 0.864 5.414 4.550 -0.000 0.000 0.334 48 Y C -0.749 175.264 175.900 0.188 0.000 1.185 48 Y CA -0.435 57.798 58.100 0.221 0.000 1.053 48 Y CB 1.443 39.963 38.460 0.100 0.000 1.298 48 Y HN 1.183 nan 8.280 nan 0.000 0.459 49 E N 0.650 120.984 120.200 0.224 0.000 2.392 49 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 49 E C -1.728 175.019 176.600 0.246 0.000 0.964 49 E CA -1.327 55.127 56.400 0.091 0.000 0.777 49 E CB 1.893 31.640 29.700 0.080 0.000 1.249 49 E HN 0.747 nan 8.360 nan 0.000 0.449 50 R N 1.050 121.663 120.500 0.188 0.000 2.491 50 R HA 0.464 4.804 4.340 -0.000 0.000 0.283 50 R C -0.494 175.889 176.300 0.139 0.000 1.072 50 R CA -0.203 56.000 56.100 0.171 0.000 1.048 50 R CB 1.011 31.389 30.300 0.131 0.000 0.983 50 R HN 0.354 nan 8.270 nan 0.000 0.450 51 V N 1.778 121.781 119.914 0.148 0.000 3.159 51 V HA 0.213 4.333 4.120 -0.000 0.000 0.308 51 V C -1.193 174.990 176.094 0.149 0.000 1.190 51 V CA -0.870 61.509 62.300 0.132 0.000 1.037 51 V CB 2.770 34.668 31.823 0.126 0.000 1.060 51 V HN 0.683 nan 8.190 nan 0.000 0.437 52 D N 0.881 121.349 120.400 0.113 0.000 2.462 52 D HA 0.581 5.221 4.640 -0.000 0.000 0.245 52 D C -0.984 175.363 176.300 0.079 0.000 1.122 52 D CA 0.025 54.098 54.000 0.122 0.000 0.864 52 D CB 1.861 42.711 40.800 0.083 0.000 1.098 52 D HN 0.236 nan 8.370 nan 0.000 0.541 53 V N 2.948 122.918 119.914 0.092 0.000 2.370 53 V HA 0.192 4.312 4.120 -0.000 0.000 0.283 53 V C 0.324 176.420 176.094 0.004 0.000 1.023 53 V CA -0.641 61.617 62.300 -0.070 0.000 0.857 53 V CB 1.577 33.141 31.823 -0.432 0.000 0.985 53 V HN 0.735 nan 8.190 nan 0.000 0.443 54 D N 4.359 124.753 120.400 -0.010 0.000 2.737 54 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 54 D C 1.239 177.569 176.300 0.050 0.000 1.155 54 D CA 2.097 56.106 54.000 0.015 0.000 0.667 54 D CB -0.982 39.821 40.800 0.005 0.000 1.060 54 D HN 1.337 nan 8.370 nan 0.000 0.427 55 G N -1.293 107.542 108.800 0.059 0.000 2.299 55 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.237 55 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.237 55 G C 0.328 175.279 174.900 0.086 0.000 1.027 55 G CA 0.565 45.702 45.100 0.062 0.000 0.619 55 G HN 0.545 nan 8.290 nan 0.000 0.513 56 K N 2.007 122.491 120.400 0.140 0.000 2.118 56 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 56 K C -2.355 174.374 176.600 0.215 0.000 0.961 56 K CA -2.224 54.151 56.287 0.146 0.000 0.876 56 K CB 1.524 34.105 32.500 0.134 0.000 1.077 56 K HN 0.098 nan 8.250 nan 0.000 0.440 57 P HA -0.014 nan 4.420 nan 0.000 0.266 57 P C -1.112 176.064 177.300 -0.206 0.000 1.215 57 P CA 0.398 63.503 63.100 0.007 0.000 0.763 57 P CB 0.300 31.977 31.700 -0.039 0.000 0.806 58 Y N 2.027 122.339 120.300 0.021 0.000 2.944 58 Y HA 0.592 5.142 4.550 -0.000 0.000 0.312 58 Y C 0.264 176.182 175.900 0.031 0.000 1.417 58 Y CA -0.974 57.133 58.100 0.012 0.000 1.105 58 Y CB 1.361 39.822 38.460 0.003 0.000 1.364 58 Y HN 0.089 nan 8.280 nan 0.000 0.540 59 L N 2.218 123.558 121.223 0.195 0.000 2.504 59 L HA 0.426 4.766 4.340 -0.000 0.000 0.265 59 L C -0.937 176.012 176.870 0.131 0.000 0.975 59 L CA -0.858 54.077 54.840 0.157 0.000 0.864 59 L CB 1.378 43.467 42.059 0.050 0.000 1.212 59 L HN 0.400 nan 8.230 nan 0.000 0.416 60 R N 2.213 122.787 120.500 0.123 0.000 2.421 60 R HA 0.274 4.614 4.340 -0.000 0.000 0.305 60 R C -0.608 175.644 176.300 -0.081 0.000 1.039 60 R CA -0.246 55.812 56.100 -0.071 0.000 1.003 60 R CB 1.177 31.391 30.300 -0.143 0.000 0.959 60 R HN 0.252 nan 8.270 nan 0.000 0.427 61 V N 6.418 126.228 119.914 -0.173 0.000 2.313 61 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 61 V C -0.506 175.470 176.094 -0.197 0.000 1.017 61 V CA -0.735 61.531 62.300 -0.056 0.000 0.823 61 V CB 0.643 32.450 31.823 -0.027 0.000 1.010 61 V HN 0.532 nan 8.190 nan 0.000 0.443 62 Y N 5.344 125.683 120.300 0.064 0.000 2.584 62 Y HA 0.317 4.867 4.550 -0.000 0.000 0.351 62 Y C 0.317 176.215 175.900 -0.004 0.000 1.030 62 Y CA -0.521 57.600 58.100 0.035 0.000 1.332 62 Y CB 0.367 38.845 38.460 0.030 0.000 1.148 62 Y HN 0.398 nan 8.280 nan 0.000 0.528 63 L N 3.981 125.223 121.223 0.032 0.000 2.464 63 L HA 0.266 4.606 4.340 -0.000 0.000 0.264 63 L C 0.051 176.792 176.870 -0.216 0.000 1.199 63 L CA -0.516 54.245 54.840 -0.131 0.000 0.818 63 L CB 0.458 42.409 42.059 -0.180 0.000 1.102 63 L HN 0.506 nan 8.230 nan 0.000 0.473 64 K N 0.991 121.104 120.400 -0.480 0.000 2.443 64 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 64 K C -1.766 174.460 176.600 -0.623 0.000 0.933 64 K CA -0.547 55.523 56.287 -0.362 0.000 0.792 64 K CB 1.261 33.681 32.500 -0.134 0.000 1.185 64 K HN 0.378 nan 8.250 nan 0.000 0.425 65 Y N 0.224 120.577 120.300 0.088 0.000 2.602 65 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 65 Y C 0.946 176.897 175.900 0.084 0.000 1.029 65 Y CA -0.852 57.309 58.100 0.103 0.000 1.080 65 Y CB 1.629 40.206 38.460 0.195 0.000 1.284 65 Y HN 0.719 nan 8.280 nan 0.000 0.485 66 G N 0.830 109.785 108.800 0.259 0.000 2.525 66 G HA2 0.405 4.365 3.960 -0.000 0.000 0.276 66 G HA3 0.405 4.365 3.960 -0.000 0.000 0.276 66 G C -2.463 172.525 174.900 0.147 0.000 1.388 66 G CA -1.001 44.198 45.100 0.165 0.000 1.050 66 G HN 0.414 nan 8.290 nan 0.000 0.520 67 P HA 0.257 nan 4.420 nan 0.000 0.279 67 P C -0.279 177.046 177.300 0.042 0.000 1.276 67 P CA -0.740 62.399 63.100 0.066 0.000 0.801 67 P CB 1.122 32.852 31.700 0.050 0.000 1.127 68 R N 0.353 120.858 120.500 0.010 0.000 2.774 68 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 68 R C 0.413 176.710 176.300 -0.004 0.000 1.068 68 R CA 0.052 56.139 56.100 -0.022 0.000 1.180 68 R CB 0.434 30.713 30.300 -0.035 0.000 1.077 68 R HN 0.451 nan 8.270 nan 0.000 0.513 69 R N 0.739 121.231 120.500 -0.014 0.000 2.944 69 R HA 0.288 4.628 4.340 -0.000 0.000 0.233 69 R C -0.488 175.810 176.300 -0.003 0.000 1.346 69 R CA -0.988 55.114 56.100 0.003 0.000 1.082 69 R CB 0.943 31.251 30.300 0.014 0.000 1.434 69 R HN 0.560 nan 8.270 nan 0.000 0.510 70 Q N -0.111 119.692 119.800 0.005 0.000 2.180 70 Q HA 0.330 4.670 4.340 -0.000 0.000 0.241 70 Q C 0.597 176.598 176.000 0.001 0.000 0.970 70 Q CA 0.064 55.869 55.803 0.002 0.000 0.919 70 Q CB 1.395 30.137 28.738 0.007 0.000 1.222 70 Q HN 0.821 nan 8.270 nan 0.000 0.482 71 G N 2.008 110.807 108.800 -0.001 0.000 2.581 71 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.291 71 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.291 71 G C -1.966 172.932 174.900 -0.004 0.000 1.277 71 G CA -0.258 44.842 45.100 -0.001 0.000 0.959 71 G HN 0.604 nan 8.290 nan 0.000 0.554 72 P HA 0.318 nan 4.420 nan 0.000 0.268 72 P C -0.130 177.168 177.300 -0.002 0.000 1.204 72 P CA 1.183 64.282 63.100 -0.002 0.000 0.768 72 P CB 0.774 32.476 31.700 0.003 0.000 0.842 73 D N 3.613 124.007 120.400 -0.010 0.000 3.908 73 D HA -0.118 4.522 4.640 -0.000 0.000 0.237 73 D C -1.519 174.768 176.300 -0.023 0.000 1.091 73 D CA 0.047 54.038 54.000 -0.015 0.000 1.147 73 D CB -0.372 40.431 40.800 0.004 0.000 0.857 73 D HN 0.317 nan 8.370 nan 0.000 0.410 74 P HA -0.026 nan 4.420 nan 0.000 0.249 74 P C 0.368 177.611 177.300 -0.096 0.000 1.229 74 P CA -0.060 63.006 63.100 -0.057 0.000 0.788 74 P CB 0.227 31.888 31.700 -0.065 0.000 1.072 75 R N 1.563 121.984 120.500 -0.132 0.000 2.494 75 R HA 0.039 4.379 4.340 -0.000 0.000 0.291 75 R C -1.967 174.273 176.300 -0.100 0.000 0.953 75 R CA -0.978 54.974 56.100 -0.246 0.000 1.098 75 R CB -0.758 29.428 30.300 -0.190 0.000 0.911 75 R HN 0.206 nan 8.270 nan 0.000 0.407 76 P HA -0.116 nan 4.420 nan 0.000 0.269 76 P C -0.555 176.873 177.300 0.214 0.000 1.211 76 P CA 0.039 63.181 63.100 0.069 0.000 0.781 76 P CB 0.500 32.262 31.700 0.104 0.000 0.877 77 E N 1.483 121.799 120.200 0.192 0.000 2.354 77 E HA 0.021 4.371 4.350 -0.000 0.000 0.269 77 E C -0.232 176.481 176.600 0.188 0.000 1.036 77 E CA -0.556 55.961 56.400 0.194 0.000 0.876 77 E CB 0.402 30.211 29.700 0.181 0.000 1.009 77 E HN 0.293 nan 8.360 nan 0.000 0.416 78 Q N 2.307 122.153 119.800 0.078 0.000 2.352 78 Q HA 0.043 4.383 4.340 -0.000 0.000 0.260 78 Q C 0.629 176.429 176.000 -0.333 0.000 0.976 78 Q CA 0.004 55.765 55.803 -0.069 0.000 0.881 78 Q CB 1.822 30.453 28.738 -0.177 0.000 1.235 78 Q HN 0.516 nan 8.270 nan 0.000 0.419 79 V N 2.398 122.200 119.914 -0.188 0.000 2.649 79 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 79 V C 0.941 176.978 176.094 -0.097 0.000 1.054 79 V CA 1.017 63.260 62.300 -0.096 0.000 1.073 79 V CB 0.265 32.085 31.823 -0.004 0.000 0.699 79 V HN 0.573 nan 8.190 nan 0.000 0.463 80 I N 0.569 121.025 120.570 -0.191 0.000 2.377 80 I HA 0.222 4.392 4.170 -0.000 0.000 0.282 80 I C 0.754 176.735 176.117 -0.227 0.000 1.091 80 I CA -0.250 60.945 61.300 -0.175 0.000 1.207 80 I CB 0.669 38.542 38.000 -0.211 0.000 1.429 80 I HN 0.348 nan 8.210 nan 0.000 0.491 81 H N 2.032 121.092 119.070 -0.016 0.000 2.535 81 H HA 0.128 4.684 4.556 -0.000 0.000 0.273 81 H C 0.286 175.454 175.328 -0.267 0.000 0.983 81 H CA 0.457 56.488 56.048 -0.028 0.000 1.238 81 H CB -0.141 29.727 29.762 0.176 0.000 1.412 81 H HN 0.571 nan 8.280 nan 0.000 0.562 82 H N -0.673 118.087 119.070 -0.517 0.000 2.985 82 H HA 0.558 5.114 4.556 -0.000 0.000 0.360 82 H C -1.581 173.323 175.328 -0.706 0.000 1.221 82 H CA -1.224 54.258 56.048 -0.943 0.000 1.121 82 H CB 2.029 30.328 29.762 -2.438 0.000 1.854 82 H HN 0.101 nan 8.280 nan 0.000 0.551 83 I N 2.989 122.936 120.570 -1.038 0.000 2.784 83 I HA 0.240 4.410 4.170 -0.000 0.000 0.279 83 I C -2.267 173.474 176.117 -0.627 0.000 1.613 83 I CA -0.240 60.675 61.300 -0.641 0.000 1.161 83 I CB 0.307 38.037 38.000 -0.450 0.000 1.576 83 I HN 0.677 nan 8.210 nan 0.000 0.414 84 R N 7.221 127.445 120.500 -0.461 0.000 2.584 84 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 84 R C -1.028 175.181 176.300 -0.152 0.000 1.046 84 R CA -0.803 55.113 56.100 -0.306 0.000 0.906 84 R CB 2.621 32.732 30.300 -0.314 0.000 1.215 84 R HN 0.714 nan 8.270 nan 0.000 0.449 85 R N 2.829 123.256 120.500 -0.121 0.000 2.734 85 R HA 0.141 4.481 4.340 -0.000 0.000 0.266 85 R C 0.645 176.918 176.300 -0.046 0.000 1.044 85 R CA 0.525 56.579 56.100 -0.075 0.000 1.128 85 R CB 0.614 30.875 30.300 -0.065 0.000 1.010 85 R HN 0.586 nan 8.270 nan 0.000 0.461 86 I N -0.739 119.811 120.570 -0.032 0.000 3.664 86 I HA -0.027 4.143 4.170 -0.000 0.000 0.251 86 I C 0.645 176.737 176.117 -0.042 0.000 1.134 86 I CA 0.003 61.289 61.300 -0.023 0.000 1.520 86 I CB -0.022 37.974 38.000 -0.007 0.000 1.638 86 I HN 0.409 nan 8.210 nan 0.000 0.431 87 S N 2.436 118.106 115.700 -0.049 0.000 2.533 87 S HA 0.255 4.725 4.470 -0.000 0.000 0.282 87 S C -0.574 173.992 174.600 -0.057 0.000 1.304 87 S CA 0.098 58.245 58.200 -0.087 0.000 1.063 87 S CB -0.083 63.058 63.200 -0.098 0.000 0.881 87 S HN 0.128 nan 8.310 nan 0.000 0.493 88 K N 4.565 124.926 120.400 -0.065 0.000 2.502 88 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 88 K C -2.874 173.701 176.600 -0.041 0.000 0.938 88 K CA -2.252 54.011 56.287 -0.040 0.000 0.819 88 K CB 1.764 34.243 32.500 -0.036 0.000 1.333 88 K HN 0.375 nan 8.250 nan 0.000 0.434 89 P HA -0.141 nan 4.420 nan 0.000 0.267 89 P C 0.587 177.874 177.300 -0.021 0.000 1.201 89 P CA 0.897 63.986 63.100 -0.017 0.000 0.775 89 P CB 0.301 31.996 31.700 -0.007 0.000 0.854 90 G N 1.033 109.823 108.800 -0.016 0.000 2.203 90 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 90 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 90 G C 0.506 175.391 174.900 -0.024 0.000 1.012 90 G CA 0.280 45.371 45.100 -0.015 0.000 0.749 90 G HN 0.732 nan 8.290 nan 0.000 0.512 91 R N -1.335 119.140 120.500 -0.041 0.000 2.388 91 R HA 0.082 4.422 4.340 -0.000 0.000 0.157 91 R C 0.220 176.458 176.300 -0.104 0.000 1.187 91 R CA -0.579 55.487 56.100 -0.057 0.000 0.794 91 R CB -0.475 29.799 30.300 -0.043 0.000 1.319 91 R HN 0.273 nan 8.270 nan 0.000 0.545 92 R N -0.267 120.144 120.500 -0.150 0.000 2.623 92 R HA 0.322 4.662 4.340 -0.000 0.000 0.271 92 R C -0.162 175.861 176.300 -0.462 0.000 1.043 92 R CA 0.290 56.194 56.100 -0.327 0.000 1.083 92 R CB 0.684 30.764 30.300 -0.367 0.000 0.974 92 R HN 0.046 nan 8.270 nan 0.000 0.436 93 V N 5.604 125.181 119.914 -0.561 0.000 2.380 93 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 93 V C -1.092 174.757 176.094 -0.408 0.000 1.015 93 V CA -0.750 61.310 62.300 -0.400 0.000 0.834 93 V CB 0.708 32.427 31.823 -0.172 0.000 1.009 93 V HN 0.621 nan 8.190 nan 0.000 0.428 94 Y N 3.633 123.942 120.300 0.016 0.000 2.387 94 Y HA 0.793 5.343 4.550 -0.000 0.000 0.336 94 Y C 0.202 176.112 175.900 0.017 0.000 1.067 94 Y CA -1.255 56.855 58.100 0.016 0.000 1.114 94 Y CB 2.246 40.712 38.460 0.010 0.000 1.208 94 Y HN 0.515 nan 8.280 nan 0.000 0.458 95 V N -0.616 119.404 119.914 0.177 0.000 2.925 95 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 95 V C -0.046 176.098 176.094 0.083 0.000 1.104 95 V CA -0.909 61.453 62.300 0.104 0.000 0.954 95 V CB 1.376 33.242 31.823 0.072 0.000 1.022 95 V HN 0.909 nan 8.190 nan 0.000 0.427 96 G N 0.804 109.640 108.800 0.060 0.000 2.539 96 G HA2 0.408 4.368 3.960 -0.000 0.000 0.258 96 G HA3 0.408 4.368 3.960 -0.000 0.000 0.258 96 G C 0.759 175.683 174.900 0.039 0.000 1.202 96 G CA 0.086 45.212 45.100 0.043 0.000 0.851 96 G HN 1.422 nan 8.290 nan 0.000 0.556 97 V N 0.566 120.500 119.914 0.032 0.000 2.546 97 V HA -0.146 3.974 4.120 -0.000 0.000 0.254 97 V C 2.445 178.556 176.094 0.028 0.000 1.076 97 V CA 2.267 64.586 62.300 0.031 0.000 1.087 97 V CB -0.428 31.410 31.823 0.025 0.000 0.674 97 V HN 0.775 nan 8.190 nan 0.000 0.470 98 K N -0.326 120.089 120.400 0.025 0.000 2.486 98 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 98 K C 1.077 177.691 176.600 0.023 0.000 1.033 98 K CA 0.758 57.057 56.287 0.021 0.000 1.004 98 K CB 0.062 32.573 32.500 0.018 0.000 0.798 98 K HN 0.579 nan 8.250 nan 0.000 0.495 99 E N 0.844 121.062 120.200 0.029 0.000 2.651 99 E HA 0.168 4.518 4.350 -0.000 0.000 0.208 99 E C -0.440 176.181 176.600 0.035 0.000 0.997 99 E CA -0.175 56.243 56.400 0.031 0.000 1.020 99 E CB 0.476 30.197 29.700 0.035 0.000 1.052 99 E HN 0.188 nan 8.360 nan 0.000 0.465 100 I N 4.674 125.265 120.570 0.035 0.000 2.363 100 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 100 I C -1.746 174.393 176.117 0.036 0.000 1.075 100 I CA -1.865 59.459 61.300 0.040 0.000 1.333 100 I CB 0.307 38.332 38.000 0.042 0.000 1.415 100 I HN -0.115 nan 8.210 nan 0.000 0.502 101 P HA 0.013 nan 4.420 nan 0.000 0.266 101 P C -0.686 176.636 177.300 0.037 0.000 1.193 101 P CA -0.126 62.995 63.100 0.036 0.000 0.770 101 P CB 0.613 32.339 31.700 0.043 0.000 0.836 102 R N 1.553 122.067 120.500 0.024 0.000 2.346 102 R HA 0.314 4.654 4.340 -0.000 0.000 0.309 102 R C -0.436 175.869 176.300 0.008 0.000 1.119 102 R CA -0.806 55.306 56.100 0.019 0.000 1.112 102 R CB 0.574 30.876 30.300 0.004 0.000 1.132 102 R HN 0.303 nan 8.270 nan 0.000 0.538 103 V N 4.357 124.294 119.914 0.039 0.000 2.557 103 V HA -0.085 4.035 4.120 -0.000 0.000 0.301 103 V C 1.259 177.318 176.094 -0.060 0.000 1.026 103 V CA 0.229 62.553 62.300 0.041 0.000 1.137 103 V CB 0.149 32.068 31.823 0.161 0.000 0.917 103 V HN 0.815 nan 8.190 nan 0.000 0.484 104 R N 3.598 123.960 120.500 -0.229 0.000 3.225 104 R HA -0.208 4.132 4.340 -0.000 0.000 0.245 104 R C 0.851 177.029 176.300 -0.204 0.000 0.928 104 R CA 0.640 56.512 56.100 -0.379 0.000 0.632 104 R CB -1.142 28.794 30.300 -0.606 0.000 1.038 104 R HN 0.791 nan 8.270 nan 0.000 0.461 105 R N -1.027 119.391 120.500 -0.136 0.000 3.502 105 R HA -0.286 4.054 4.340 -0.000 0.000 0.266 105 R C 1.228 177.497 176.300 -0.053 0.000 1.077 105 R CA 2.005 58.053 56.100 -0.085 0.000 0.718 105 R CB -1.767 28.475 30.300 -0.096 0.000 1.120 105 R HN 0.967 nan 8.270 nan 0.000 0.457 106 G N -1.635 107.147 108.800 -0.029 0.000 2.267 106 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 106 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 106 G C 0.785 175.703 174.900 0.030 0.000 0.998 106 G CA 0.247 45.352 45.100 0.007 0.000 0.620 106 G HN 0.356 nan 8.290 nan 0.000 0.529 107 L N 0.931 122.158 121.223 0.006 0.000 2.456 107 L HA 0.309 4.649 4.340 -0.000 0.000 0.224 107 L C 1.557 178.521 176.870 0.157 0.000 1.148 107 L CA 0.933 55.801 54.840 0.047 0.000 0.825 107 L CB -0.607 41.448 42.059 -0.006 0.000 0.937 107 L HN 0.486 nan 8.230 nan 0.000 0.450 108 G N 0.282 109.184 108.800 0.171 0.000 2.571 108 G HA2 0.590 4.550 3.960 -0.000 0.000 0.304 108 G HA3 0.590 4.550 3.960 -0.000 0.000 0.304 108 G C -0.647 174.421 174.900 0.279 0.000 1.314 108 G CA -0.563 44.743 45.100 0.343 0.000 0.975 108 G HN 0.051 nan 8.290 nan 0.000 0.485 109 I N -0.683 120.091 120.570 0.340 0.000 3.078 109 I HA 0.893 5.063 4.170 -0.000 0.000 0.318 109 I C -0.002 176.223 176.117 0.180 0.000 1.016 109 I CA -1.174 60.271 61.300 0.241 0.000 1.130 109 I CB 2.227 40.398 38.000 0.286 0.000 1.397 109 I HN 0.633 nan 8.210 nan 0.000 0.570 110 A N 4.258 127.156 122.820 0.131 0.000 2.402 110 A HA 0.686 5.006 4.320 -0.000 0.000 0.291 110 A C -0.867 176.764 177.584 0.078 0.000 1.051 110 A CA -0.509 51.587 52.037 0.098 0.000 0.716 110 A CB 0.805 19.862 19.000 0.095 0.000 1.223 110 A HN 0.660 nan 8.150 nan 0.000 0.425 111 I N 4.011 124.614 120.570 0.054 0.000 2.353 111 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 111 I C -0.142 176.008 176.117 0.055 0.000 0.992 111 I CA -0.457 60.871 61.300 0.047 0.000 1.268 111 I CB 1.183 39.189 38.000 0.011 0.000 1.387 111 I HN 0.682 nan 8.210 nan 0.000 0.478 112 L N 2.629 123.897 121.223 0.074 0.000 2.327 112 L HA 0.732 5.072 4.340 -0.000 0.000 0.258 112 L C -0.523 176.421 176.870 0.124 0.000 1.024 112 L CA -0.705 54.194 54.840 0.098 0.000 0.825 112 L CB 1.955 44.068 42.059 0.090 0.000 1.386 112 L HN 0.432 nan 8.230 nan 0.000 0.417 113 S N 0.534 116.326 115.700 0.154 0.000 2.456 113 S HA 0.715 5.185 4.470 -0.000 0.000 0.316 113 S C -0.291 174.373 174.600 0.106 0.000 1.089 113 S CA -0.058 58.237 58.200 0.160 0.000 1.101 113 S CB 0.869 64.192 63.200 0.207 0.000 0.995 113 S HN 0.938 nan 8.310 nan 0.000 0.468 114 T N 0.887 115.488 114.554 0.078 0.000 2.926 114 T HA 0.462 4.812 4.350 -0.000 0.000 0.289 114 T C 1.051 175.769 174.700 0.030 0.000 1.054 114 T CA -0.228 61.901 62.100 0.050 0.000 1.015 114 T CB 1.134 70.030 68.868 0.046 0.000 1.167 114 T HN 0.633 nan 8.240 nan 0.000 0.526 115 S N -0.746 114.960 115.700 0.011 0.000 2.660 115 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 115 S C 0.888 175.494 174.600 0.009 0.000 0.966 115 S CA 0.014 58.213 58.200 -0.000 0.000 0.940 115 S CB -0.571 62.622 63.200 -0.013 0.000 0.773 115 S HN 0.728 nan 8.310 nan 0.000 0.535 116 K N 1.079 121.491 120.400 0.020 0.000 2.537 116 K HA 0.406 4.726 4.320 -0.000 0.000 0.206 116 K C 0.756 177.377 176.600 0.034 0.000 1.041 116 K CA 0.179 56.480 56.287 0.023 0.000 1.090 116 K CB 0.462 32.976 32.500 0.023 0.000 0.833 116 K HN 0.515 nan 8.250 nan 0.000 0.493 117 G N 0.282 109.106 108.800 0.040 0.000 2.627 117 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 117 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 117 G C -0.844 174.104 174.900 0.081 0.000 1.331 117 G CA -0.847 44.288 45.100 0.059 0.000 0.891 117 G HN -0.027 nan 8.290 nan 0.000 0.539 118 V N 1.616 121.589 119.914 0.098 0.000 2.364 118 V HA 0.606 4.726 4.120 -0.000 0.000 0.272 118 V C 0.918 177.057 176.094 0.076 0.000 1.036 118 V CA -0.181 62.184 62.300 0.109 0.000 0.880 118 V CB 0.343 32.242 31.823 0.128 0.000 0.991 118 V HN 0.707 nan 8.190 nan 0.000 0.460 119 L N 3.522 124.789 121.223 0.072 0.000 2.260 119 L HA 0.817 5.157 4.340 -0.000 0.000 0.265 119 L C 0.439 177.348 176.870 0.064 0.000 1.015 119 L CA -0.788 54.089 54.840 0.062 0.000 0.826 119 L CB 2.066 44.158 42.059 0.055 0.000 1.373 119 L HN 0.607 nan 8.230 nan 0.000 0.450 120 T N -3.903 110.689 114.554 0.064 0.000 2.943 120 T HA 0.164 4.514 4.350 -0.000 0.000 0.284 120 T C 0.760 175.500 174.700 0.066 0.000 1.015 120 T CA -0.428 61.715 62.100 0.073 0.000 1.042 120 T CB 1.392 70.309 68.868 0.082 0.000 1.055 120 T HN 0.752 nan 8.240 nan 0.000 0.500 121 D N 2.433 122.875 120.400 0.070 0.000 2.192 121 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 121 D C 1.761 178.091 176.300 0.051 0.000 1.007 121 D CA 1.566 55.602 54.000 0.060 0.000 0.859 121 D CB -0.327 40.510 40.800 0.062 0.000 0.936 121 D HN 0.683 nan 8.370 nan 0.000 0.447 122 R N 0.824 121.354 120.500 0.050 0.000 2.070 122 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 122 R C 2.674 178.996 176.300 0.037 0.000 1.138 122 R CA 1.545 57.669 56.100 0.040 0.000 0.936 122 R CB -0.413 29.910 30.300 0.038 0.000 0.839 122 R HN 0.391 nan 8.270 nan 0.000 0.429 123 E N 0.536 120.760 120.200 0.041 0.000 2.097 123 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 123 E C 2.062 178.684 176.600 0.037 0.000 1.000 123 E CA 1.458 57.881 56.400 0.038 0.000 0.804 123 E CB -0.162 29.563 29.700 0.043 0.000 0.740 123 E HN 0.400 nan 8.360 nan 0.000 0.454 124 A N 1.182 124.028 122.820 0.043 0.000 1.855 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 124 A C 2.100 179.705 177.584 0.035 0.000 1.191 124 A CA 1.498 53.560 52.037 0.042 0.000 0.613 124 A CB -0.462 18.567 19.000 0.049 0.000 0.829 124 A HN 0.063 nan 8.150 nan 0.000 0.442 125 R N -0.167 120.353 120.500 0.034 0.000 2.105 125 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 125 R C 2.329 178.643 176.300 0.024 0.000 1.135 125 R CA 1.948 58.065 56.100 0.029 0.000 0.967 125 R CB -0.220 30.096 30.300 0.028 0.000 0.861 125 R HN 0.651 nan 8.270 nan 0.000 0.442 126 K N 0.308 120.722 120.400 0.024 0.000 1.973 126 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 126 K C 1.658 178.269 176.600 0.019 0.000 1.047 126 K CA 1.248 57.548 56.287 0.020 0.000 0.937 126 K CB -0.128 32.384 32.500 0.021 0.000 0.721 126 K HN 0.134 nan 8.250 nan 0.000 0.440 127 L N 1.458 122.694 121.223 0.022 0.000 2.651 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.236 127 L C 0.802 177.683 176.870 0.019 0.000 1.173 127 L CA 1.596 56.448 54.840 0.020 0.000 0.843 127 L CB -1.860 40.213 42.059 0.023 0.000 0.964 127 L HN 0.732 nan 8.230 nan 0.000 0.454 128 G N 1.177 109.989 108.800 0.019 0.000 2.370 128 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.293 128 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.293 128 G C 0.099 175.010 174.900 0.018 0.000 0.992 128 G CA 0.601 45.712 45.100 0.018 0.000 1.247 128 G HN 0.481 nan 8.290 nan 0.000 0.505 129 V N -2.066 117.861 119.914 0.023 0.000 3.258 129 V HA 1.059 5.179 4.120 -0.000 0.000 0.299 129 V C 0.422 176.535 176.094 0.032 0.000 1.376 129 V CA -0.019 62.295 62.300 0.024 0.000 1.063 129 V CB 1.669 33.505 31.823 0.023 0.000 1.103 129 V HN 1.638 nan 8.190 nan 0.000 0.451 130 G N -1.262 107.558 108.800 0.034 0.000 3.105 130 G HA2 1.051 5.011 3.960 -0.000 0.000 0.277 130 G HA3 1.051 5.011 3.960 -0.000 0.000 0.277 130 G C -0.155 174.779 174.900 0.058 0.000 1.375 130 G CA -0.337 44.792 45.100 0.048 0.000 0.962 130 G HN 2.204 nan 8.290 nan 0.000 0.541 131 G N -1.529 107.325 108.800 0.090 0.000 2.343 131 G HA2 0.367 4.327 3.960 -0.000 0.000 0.289 131 G HA3 0.367 4.327 3.960 -0.000 0.000 0.289 131 G C -1.101 173.930 174.900 0.218 0.000 1.295 131 G CA -0.460 44.715 45.100 0.125 0.000 0.869 131 G HN 0.714 nan 8.290 nan 0.000 0.522 132 E N -0.298 120.096 120.200 0.324 0.000 2.585 132 E HA 0.082 4.432 4.350 -0.000 0.000 0.252 132 E C 0.137 176.823 176.600 0.143 0.000 0.981 132 E CA -0.150 56.434 56.400 0.307 0.000 0.943 132 E CB 0.322 30.206 29.700 0.307 0.000 0.923 132 E HN 0.442 nan 8.360 nan 0.000 0.486 133 L N 7.608 128.871 121.223 0.067 0.000 2.387 133 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 133 L C 1.006 177.897 176.870 0.035 0.000 1.197 133 L CA -0.352 54.519 54.840 0.051 0.000 1.070 133 L CB 0.072 42.150 42.059 0.031 0.000 1.349 133 L HN 0.822 nan 8.230 nan 0.000 0.422 134 I N 2.516 123.125 120.570 0.064 0.000 2.068 134 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 134 I C 1.211 177.328 176.117 0.001 0.000 1.046 134 I CA 1.591 62.922 61.300 0.050 0.000 1.306 134 I CB -0.257 37.779 38.000 0.059 0.000 1.023 134 I HN 0.723 nan 8.210 nan 0.000 0.399 135 C N -2.105 117.191 119.300 -0.007 0.000 3.214 135 C HA 0.635 5.095 4.460 -0.000 0.000 0.378 135 C C -0.733 174.258 174.990 0.002 0.000 2.231 135 C CA -0.777 58.224 59.018 -0.029 0.000 1.192 135 C CB 1.589 29.279 27.740 -0.082 0.000 2.621 135 C HN 0.490 nan 8.230 nan 0.000 0.433 136 E N 0.636 120.829 120.200 -0.011 0.000 2.551 136 E HA 0.495 4.845 4.350 -0.000 0.000 0.321 136 E C -1.949 174.658 176.600 0.011 0.000 0.975 136 E CA -0.178 56.261 56.400 0.066 0.000 0.784 136 E CB 1.630 31.422 29.700 0.153 0.000 1.493 136 E HN 0.651 nan 8.360 nan 0.000 0.385 137 V N 5.906 125.776 119.914 -0.073 0.000 2.481 137 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 137 V C 0.080 176.116 176.094 -0.097 0.000 1.042 137 V CA -0.123 61.999 62.300 -0.297 0.000 0.928 137 V CB 0.735 32.175 31.823 -0.637 0.000 0.986 137 V HN 0.646 nan 8.190 nan 0.000 0.462 138 W N 0.000 121.241 121.300 -0.099 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.387 57.345 0.070 0.000 1.226 138 W CB 0.000 29.490 29.460 0.050 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535