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 2x9r_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 L N 2.637 123.846 121.223 -0.023 0.000 1.435 2 L HA -0.228 4.112 4.340 -0.000 0.000 0.394 2 L C 1.240 178.092 176.870 -0.031 0.000 1.004 2 L CA 0.956 55.779 54.840 -0.028 0.000 1.225 2 L CB -0.451 41.587 42.059 -0.034 0.000 0.571 2 L HN 0.738 nan 8.230 nan 0.000 0.324 3 T N -1.906 112.630 114.554 -0.031 0.000 2.939 3 T HA 0.020 4.370 4.350 -0.000 0.000 0.254 3 T C 0.400 175.077 174.700 -0.039 0.000 1.041 3 T CA 0.930 63.010 62.100 -0.033 0.000 1.142 3 T CB 0.228 69.079 68.868 -0.030 0.000 0.874 3 T HN 0.619 nan 8.240 nan 0.000 0.452 4 D N 1.665 122.042 120.400 -0.039 0.000 2.473 4 D HA 0.434 5.074 4.640 -0.000 0.000 0.253 4 D C -2.204 174.074 176.300 -0.037 0.000 1.233 4 D CA -2.416 51.559 54.000 -0.041 0.000 0.908 4 D CB 2.096 42.872 40.800 -0.040 0.000 1.170 4 D HN -0.135 nan 8.370 nan 0.000 0.558 5 P HA -0.106 nan 4.420 nan 0.000 0.213 5 P C 1.401 178.689 177.300 -0.020 0.000 1.170 5 P CA 0.588 63.668 63.100 -0.034 0.000 0.898 5 P CB 0.247 31.927 31.700 -0.032 0.000 0.787 6 I N 0.458 121.035 120.570 0.012 0.000 2.074 6 I HA -0.327 3.843 4.170 -0.000 0.000 0.238 6 I C 2.413 178.519 176.117 -0.018 0.000 1.037 6 I CA 2.191 63.508 61.300 0.029 0.000 1.301 6 I CB -1.749 36.310 38.000 0.098 0.000 1.016 6 I HN -0.107 nan 8.210 nan 0.000 0.400 7 A N -0.417 122.387 122.820 -0.027 0.000 1.997 7 A HA -0.344 3.976 4.320 -0.000 0.000 0.221 7 A C 2.037 179.589 177.584 -0.054 0.000 1.172 7 A CA 2.458 54.467 52.037 -0.047 0.000 0.645 7 A CB -1.090 17.884 19.000 -0.044 0.000 0.813 7 A HN 0.584 nan 8.150 nan 0.000 0.454 8 D N -0.951 119.422 120.400 -0.046 0.000 2.077 8 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 8 D C 1.998 178.265 176.300 -0.055 0.000 0.986 8 D CA 1.760 55.732 54.000 -0.047 0.000 0.829 8 D CB -0.294 40.480 40.800 -0.042 0.000 0.983 8 D HN 0.422 nan 8.370 nan 0.000 0.453 9 M N -0.065 119.501 119.600 -0.058 0.000 2.088 9 M HA -0.233 4.247 4.480 -0.000 0.000 0.256 9 M C 2.057 178.308 176.300 -0.082 0.000 1.071 9 M CA 1.638 56.897 55.300 -0.069 0.000 1.097 9 M CB -0.300 32.255 32.600 -0.076 0.000 1.315 9 M HN 0.162 nan 8.290 nan 0.000 0.406 10 L N -0.444 120.724 121.223 -0.091 0.000 2.081 10 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 10 L C 2.338 179.136 176.870 -0.120 0.000 1.080 10 L CA 1.952 56.720 54.840 -0.120 0.000 0.754 10 L CB -1.226 40.755 42.059 -0.129 0.000 0.893 10 L HN 0.436 nan 8.230 nan 0.000 0.433 11 T N -1.046 113.451 114.554 -0.095 0.000 2.812 11 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 11 T C 2.005 176.660 174.700 -0.075 0.000 1.042 11 T CA 0.894 62.943 62.100 -0.086 0.000 1.140 11 T CB -0.115 68.713 68.868 -0.067 0.000 0.870 11 T HN 0.292 nan 8.240 nan 0.000 0.445 12 R N 0.657 121.120 120.500 -0.062 0.000 2.091 12 R HA -0.028 4.312 4.340 -0.000 0.000 0.238 12 R C 2.333 178.599 176.300 -0.056 0.000 1.136 12 R CA 1.114 57.186 56.100 -0.047 0.000 0.959 12 R CB -0.485 29.795 30.300 -0.033 0.000 0.856 12 R HN 0.296 nan 8.270 nan 0.000 0.437 13 I N 0.818 121.343 120.570 -0.075 0.000 2.208 13 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 13 I C 2.534 178.589 176.117 -0.103 0.000 1.097 13 I CA 1.450 62.697 61.300 -0.088 0.000 1.363 13 I CB -0.985 36.949 38.000 -0.112 0.000 1.051 13 I HN 0.232 nan 8.210 nan 0.000 0.413 14 R N 1.083 121.513 120.500 -0.117 0.000 2.066 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 14 R C 1.988 178.229 176.300 -0.098 0.000 1.131 14 R CA 1.539 57.563 56.100 -0.126 0.000 0.955 14 R CB -0.052 30.168 30.300 -0.134 0.000 0.851 14 R HN 0.395 nan 8.270 nan 0.000 0.432 15 N N 0.519 119.172 118.700 -0.077 0.000 2.309 15 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 15 N C 1.524 177.002 175.510 -0.052 0.000 1.018 15 N CA 1.213 54.226 53.050 -0.062 0.000 0.876 15 N CB -0.173 38.286 38.487 -0.046 0.000 0.972 15 N HN 0.293 nan 8.380 nan 0.000 0.434 16 A N 1.072 123.868 122.820 -0.040 0.000 1.841 16 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 16 A C 2.359 179.953 177.584 0.017 0.000 1.195 16 A CA 2.235 54.268 52.037 -0.006 0.000 0.611 16 A CB -1.324 17.679 19.000 0.006 0.000 0.835 16 A HN 0.454 nan 8.150 nan 0.000 0.443 17 T N -2.773 111.778 114.554 -0.005 0.000 2.996 17 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 17 T C 1.752 176.382 174.700 -0.116 0.000 1.126 17 T CA 1.488 63.610 62.100 0.037 0.000 1.103 17 T CB -0.304 68.480 68.868 -0.140 0.000 0.870 17 T HN 0.265 nan 8.240 nan 0.000 0.528 18 R N 1.139 121.532 120.500 -0.178 0.000 2.148 18 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 18 R C 2.391 178.445 176.300 -0.411 0.000 1.088 18 R CA 1.030 56.955 56.100 -0.292 0.000 0.985 18 R CB -0.657 29.547 30.300 -0.161 0.000 0.880 18 R HN 0.615 nan 8.270 nan 0.000 0.451 19 V N -3.904 115.870 119.914 -0.233 0.000 3.621 19 V HA 0.209 4.329 4.120 -0.000 0.000 0.285 19 V C -0.570 175.522 176.094 -0.003 0.000 1.346 19 V CA -0.630 61.594 62.300 -0.126 0.000 1.104 19 V CB -0.895 30.913 31.823 -0.025 0.000 0.913 19 V HN 0.340 nan 8.190 nan 0.000 0.432 20 Y N -0.566 119.792 120.300 0.097 0.000 3.018 20 Y HA -0.196 4.354 4.550 -0.000 0.000 0.181 20 Y C 0.662 176.515 175.900 -0.078 0.000 1.542 20 Y CA 1.056 59.122 58.100 -0.057 0.000 0.975 20 Y CB -1.875 36.421 38.460 -0.273 0.000 1.379 20 Y HN 0.571 nan 8.280 nan 0.000 0.423 21 K N 1.119 121.654 120.400 0.225 0.000 2.130 21 K HA 0.214 4.534 4.320 -0.000 0.000 0.268 21 K C 1.300 178.028 176.600 0.213 0.000 0.983 21 K CA -0.174 56.206 56.287 0.155 0.000 0.893 21 K CB 0.967 33.534 32.500 0.113 0.000 1.066 21 K HN 0.483 nan 8.250 nan 0.000 0.450 22 E N 1.813 122.102 120.200 0.148 0.000 2.045 22 E HA -0.261 4.088 4.350 -0.000 0.000 0.212 22 E C 0.265 177.017 176.600 0.252 0.000 1.039 22 E CA 2.217 58.733 56.400 0.193 0.000 0.860 22 E CB 0.084 29.880 29.700 0.159 0.000 0.776 22 E HN 0.662 nan 8.360 nan 0.000 0.467 23 S N -2.239 113.560 115.700 0.165 0.000 3.331 23 S HA 0.596 5.066 4.470 -0.000 0.000 0.316 23 S C -0.379 174.229 174.600 0.013 0.000 1.104 23 S CA -0.054 58.179 58.200 0.054 0.000 0.977 23 S CB 2.071 65.193 63.200 -0.131 0.000 1.370 23 S HN 0.288 nan 8.310 nan 0.000 0.731 24 T N -0.182 114.338 114.554 -0.058 0.000 3.121 24 T HA 0.394 4.744 4.350 -0.000 0.000 0.377 24 T C -2.473 172.202 174.700 -0.042 0.000 1.820 24 T CA -0.498 61.585 62.100 -0.029 0.000 1.098 24 T CB 0.854 69.718 68.868 -0.007 0.000 1.681 24 T HN 0.712 nan 8.240 nan 0.000 0.492 25 D N 0.681 121.084 120.400 0.006 0.000 2.487 25 D HA 0.759 5.399 4.640 -0.000 0.000 0.262 25 D C -0.493 175.869 176.300 0.103 0.000 1.130 25 D CA -0.147 53.895 54.000 0.071 0.000 1.038 25 D CB 1.735 42.618 40.800 0.138 0.000 1.142 25 D HN 0.594 nan 8.370 nan 0.000 0.575 26 V N 0.073 120.076 119.914 0.149 0.000 2.914 26 V HA 0.234 4.354 4.120 -0.000 0.000 0.259 26 V C -2.917 173.060 176.094 -0.195 0.000 1.631 26 V CA -1.474 60.827 62.300 0.000 0.000 0.886 26 V CB 1.601 33.395 31.823 -0.050 0.000 1.173 26 V HN 0.326 nan 8.190 nan 0.000 0.476 27 P HA 0.008 nan 4.420 nan 0.000 0.267 27 P C 0.095 177.183 177.300 -0.354 0.000 1.145 27 P CA 1.496 64.140 63.100 -0.761 0.000 0.753 27 P CB 0.319 31.674 31.700 -0.576 0.000 0.748 28 A N 2.954 125.601 122.820 -0.287 0.000 2.445 28 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 28 A C 0.426 177.945 177.584 -0.108 0.000 1.075 28 A CA 0.673 52.624 52.037 -0.143 0.000 0.777 28 A CB 0.015 18.970 19.000 -0.076 0.000 1.013 28 A HN 0.463 nan 8.150 nan 0.000 0.493 29 S N 0.404 116.059 115.700 -0.075 0.000 2.582 29 S HA 0.256 4.726 4.470 -0.000 0.000 0.296 29 S C 0.574 175.172 174.600 -0.004 0.000 1.118 29 S CA -0.457 57.728 58.200 -0.025 0.000 0.947 29 S CB 0.758 63.957 63.200 -0.002 0.000 1.131 29 S HN 0.853 nan 8.310 nan 0.000 0.453 30 R N 2.372 122.886 120.500 0.023 0.000 2.185 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.247 30 R C 1.512 177.847 176.300 0.057 0.000 1.159 30 R CA 2.245 58.364 56.100 0.032 0.000 0.988 30 R CB -0.284 30.046 30.300 0.049 0.000 0.871 30 R HN 0.703 nan 8.270 nan 0.000 0.458 31 F N 0.848 120.764 119.950 -0.056 0.000 2.147 31 F HA -0.005 4.522 4.527 -0.000 0.000 0.291 31 F C 1.920 177.673 175.800 -0.078 0.000 1.093 31 F CA 1.253 59.221 58.000 -0.053 0.000 1.263 31 F CB -0.058 38.915 39.000 -0.045 0.000 1.036 31 F HN -0.172 nan 8.300 nan 0.000 0.481 32 K N 0.274 120.684 120.400 0.017 0.000 2.034 32 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 32 K C 2.125 178.571 176.600 -0.256 0.000 1.051 32 K CA 2.173 58.390 56.287 -0.118 0.000 0.931 32 K CB -0.469 31.982 32.500 -0.082 0.000 0.715 32 K HN 0.385 nan 8.250 nan 0.000 0.446 33 E N 0.770 120.814 120.200 -0.260 0.000 2.033 33 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 33 E C 1.975 178.384 176.600 -0.317 0.000 1.011 33 E CA 1.282 57.439 56.400 -0.404 0.000 0.815 33 E CB 0.140 29.664 29.700 -0.292 0.000 0.755 33 E HN 0.173 nan 8.360 nan 0.000 0.451 34 E N 0.324 120.391 120.200 -0.222 0.000 2.187 34 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 34 E C 2.063 178.527 176.600 -0.227 0.000 1.004 34 E CA 0.777 57.067 56.400 -0.183 0.000 0.813 34 E CB -0.140 29.445 29.700 -0.193 0.000 0.736 34 E HN 0.405 nan 8.360 nan 0.000 0.468 35 I N 0.557 120.925 120.570 -0.336 0.000 2.163 35 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 35 I C 2.585 178.612 176.117 -0.150 0.000 1.081 35 I CA 0.776 61.905 61.300 -0.285 0.000 1.353 35 I CB -1.257 36.542 38.000 -0.335 0.000 1.054 35 I HN 0.106 nan 8.210 nan 0.000 0.407 36 L N 0.249 121.374 121.223 -0.163 0.000 2.043 36 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 36 L C 2.764 179.690 176.870 0.093 0.000 1.075 36 L CA 1.338 56.142 54.840 -0.061 0.000 0.752 36 L CB -0.736 41.202 42.059 -0.201 0.000 0.891 36 L HN 0.251 nan 8.230 nan 0.000 0.432 37 R N 0.489 121.054 120.500 0.107 0.000 2.153 37 R HA -0.236 4.104 4.340 -0.000 0.000 0.252 37 R C 2.151 178.515 176.300 0.107 0.000 1.158 37 R CA 1.834 58.041 56.100 0.178 0.000 0.975 37 R CB -0.309 30.056 30.300 0.109 0.000 0.871 37 R HN 0.418 nan 8.270 nan 0.000 0.450 38 I N 0.147 120.755 120.570 0.063 0.000 2.400 38 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 38 I C 1.820 178.016 176.117 0.131 0.000 1.109 38 I CA 0.315 61.659 61.300 0.073 0.000 1.425 38 I CB -0.167 37.857 38.000 0.041 0.000 1.094 38 I HN 0.140 nan 8.210 nan 0.000 0.425 39 L N 0.856 122.159 121.223 0.132 0.000 2.261 39 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 39 L C 2.552 179.558 176.870 0.226 0.000 1.114 39 L CA 1.840 56.812 54.840 0.220 0.000 0.777 39 L CB -1.817 40.311 42.059 0.115 0.000 0.910 39 L HN 0.267 nan 8.230 nan 0.000 0.440 40 A N -0.425 122.490 122.820 0.158 0.000 1.884 40 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 40 A C 2.308 179.931 177.584 0.064 0.000 1.265 40 A CA 0.344 52.449 52.037 0.114 0.000 0.626 40 A CB -0.476 18.592 19.000 0.114 0.000 0.943 40 A HN 0.216 nan 8.150 nan 0.000 0.466 41 R N -0.362 120.176 120.500 0.064 0.000 2.417 41 R HA -0.122 4.218 4.340 -0.000 0.000 0.220 41 R C 0.515 176.826 176.300 0.019 0.000 1.128 41 R CA 1.148 57.270 56.100 0.036 0.000 1.048 41 R CB 0.049 30.375 30.300 0.044 0.000 0.835 41 R HN 0.419 nan 8.270 nan 0.000 0.483 42 E N -1.788 118.421 120.200 0.015 0.000 2.571 42 E HA 0.105 4.455 4.350 -0.000 0.000 0.222 42 E C 0.535 176.974 176.600 -0.268 0.000 0.904 42 E CA 0.674 57.027 56.400 -0.078 0.000 1.157 42 E CB 1.399 31.130 29.700 0.051 0.000 1.158 42 E HN 0.381 nan 8.360 nan 0.000 0.540 43 G N 1.551 110.263 108.800 -0.147 0.000 2.182 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 43 G C 0.404 175.173 174.900 -0.219 0.000 1.042 43 G CA 0.416 45.416 45.100 -0.166 0.000 0.775 43 G HN 0.216 nan 8.290 nan 0.000 0.501 44 F N -0.033 119.931 119.950 0.023 0.000 2.582 44 F HA 0.396 4.923 4.527 0.000 0.000 0.290 44 F C 1.610 177.400 175.800 -0.017 0.000 1.115 44 F CA 0.581 58.583 58.000 0.003 0.000 1.445 44 F CB 0.396 39.394 39.000 -0.003 0.000 1.126 44 F HN 0.419 nan 8.300 nan 0.000 0.574 45 I N -3.339 117.341 120.570 0.184 0.000 2.499 45 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 45 I C 0.660 176.854 176.117 0.128 0.000 1.048 45 I CA -0.885 60.494 61.300 0.132 0.000 1.062 45 I CB 2.182 40.262 38.000 0.134 0.000 1.238 45 I HN -0.184 nan 8.210 nan 0.000 0.426 46 K N 3.664 124.147 120.400 0.138 0.000 2.127 46 K HA 0.074 4.394 4.320 -0.000 0.000 0.208 46 K C 0.888 177.567 176.600 0.132 0.000 1.047 46 K CA 1.604 57.966 56.287 0.124 0.000 0.927 46 K CB -0.172 32.414 32.500 0.142 0.000 0.716 46 K HN 1.022 nan 8.250 nan 0.000 0.450 47 G N -1.076 107.852 108.800 0.214 0.000 2.327 47 G HA2 0.282 4.242 3.960 -0.000 0.000 0.291 47 G HA3 0.282 4.242 3.960 -0.000 0.000 0.291 47 G C -2.102 172.985 174.900 0.311 0.000 1.290 47 G CA -0.568 44.650 45.100 0.196 0.000 0.857 47 G HN 0.168 nan 8.290 nan 0.000 0.520 48 Y N -0.799 119.608 120.300 0.178 0.000 2.625 48 Y HA 0.851 5.401 4.550 -0.000 0.000 0.338 48 Y C -0.919 175.062 175.900 0.134 0.000 1.123 48 Y CA -0.997 57.157 58.100 0.089 0.000 1.046 48 Y CB 1.542 40.008 38.460 0.009 0.000 1.299 48 Y HN 1.051 nan 8.280 nan 0.000 0.464 49 E N 0.638 121.052 120.200 0.357 0.000 2.335 49 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 49 E C -1.584 175.177 176.600 0.269 0.000 0.918 49 E CA -1.232 55.319 56.400 0.252 0.000 0.765 49 E CB 1.737 31.559 29.700 0.202 0.000 1.218 49 E HN 0.692 nan 8.360 nan 0.000 0.425 50 R N 2.081 122.722 120.500 0.235 0.000 3.491 50 R HA 0.061 4.401 4.340 -0.000 0.000 0.186 50 R C 0.866 177.241 176.300 0.126 0.000 1.737 50 R CA 0.180 56.380 56.100 0.167 0.000 1.218 50 R CB -0.840 29.543 30.300 0.138 0.000 1.301 50 R HN 0.512 nan 8.270 nan 0.000 0.703 51 V N -1.547 118.441 119.914 0.123 0.000 3.751 51 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 51 V C 0.193 176.345 176.094 0.097 0.000 1.010 51 V CA -0.318 62.041 62.300 0.099 0.000 1.015 51 V CB 1.250 33.121 31.823 0.081 0.000 1.240 51 V HN 0.461 nan 8.190 nan 0.000 0.438 52 D N -2.132 118.309 120.400 0.068 0.000 2.602 52 D HA 0.700 5.340 4.640 -0.000 0.000 0.236 52 D C -1.732 174.566 176.300 -0.004 0.000 1.209 52 D CA -0.313 53.726 54.000 0.064 0.000 0.831 52 D CB 2.381 43.214 40.800 0.055 0.000 1.478 52 D HN 0.643 nan 8.370 nan 0.000 0.438 53 V N 2.828 122.726 119.914 -0.026 0.000 2.653 53 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 53 V C -0.786 175.270 176.094 -0.063 0.000 1.097 53 V CA -0.825 61.401 62.300 -0.123 0.000 0.908 53 V CB 1.853 33.448 31.823 -0.380 0.000 1.024 53 V HN 0.879 nan 8.190 nan 0.000 0.435 54 D N 3.906 124.283 120.400 -0.040 0.000 2.811 54 D HA -0.248 4.392 4.640 -0.000 0.000 0.231 54 D C 1.342 177.653 176.300 0.019 0.000 1.157 54 D CA 1.804 55.797 54.000 -0.012 0.000 0.716 54 D CB -0.756 40.032 40.800 -0.021 0.000 1.077 54 D HN 1.532 nan 8.370 nan 0.000 0.428 55 G N -0.220 108.598 108.800 0.030 0.000 2.299 55 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.237 55 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.237 55 G C 0.273 175.219 174.900 0.076 0.000 1.027 55 G CA 0.483 45.609 45.100 0.045 0.000 0.619 55 G HN 0.434 nan 8.290 nan 0.000 0.513 56 K N 2.839 123.308 120.400 0.115 0.000 2.349 56 K HA 0.388 4.708 4.320 -0.000 0.000 0.289 56 K C -2.429 174.359 176.600 0.314 0.000 1.064 56 K CA -1.285 55.128 56.287 0.210 0.000 0.947 56 K CB 1.370 34.076 32.500 0.343 0.000 1.007 56 K HN 0.218 nan 8.250 nan 0.000 0.478 57 P HA -0.015 nan 4.420 nan 0.000 0.269 57 P C -1.199 176.203 177.300 0.171 0.000 1.252 57 P CA 0.295 63.496 63.100 0.169 0.000 0.780 57 P CB 0.316 32.056 31.700 0.067 0.000 0.829 58 Y N 2.354 122.652 120.300 -0.003 0.000 2.730 58 Y HA 0.565 5.115 4.550 -0.000 0.000 0.325 58 Y C 0.617 176.506 175.900 -0.018 0.000 1.132 58 Y CA -1.149 56.941 58.100 -0.016 0.000 1.206 58 Y CB 1.228 39.677 38.460 -0.018 0.000 1.390 58 Y HN 0.138 nan 8.280 nan 0.000 0.555 59 L N 1.460 122.757 121.223 0.124 0.000 2.409 59 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 59 L C -0.772 176.108 176.870 0.016 0.000 0.980 59 L CA -0.740 54.123 54.840 0.039 0.000 0.826 59 L CB 2.184 44.194 42.059 -0.083 0.000 1.268 59 L HN 0.407 nan 8.230 nan 0.000 0.407 60 R N 1.901 122.391 120.500 -0.017 0.000 2.207 60 R HA 0.561 4.901 4.340 -0.000 0.000 0.334 60 R C -1.045 175.056 176.300 -0.331 0.000 1.013 60 R CA -0.385 55.601 56.100 -0.191 0.000 0.858 60 R CB 1.522 31.668 30.300 -0.257 0.000 1.094 60 R HN 0.360 nan 8.270 nan 0.000 0.457 61 V N 6.010 125.750 119.914 -0.290 0.000 2.347 61 V HA 0.224 4.344 4.120 -0.000 0.000 0.280 61 V C -0.832 175.110 176.094 -0.254 0.000 1.021 61 V CA -0.690 61.493 62.300 -0.194 0.000 0.847 61 V CB 0.918 32.703 31.823 -0.062 0.000 0.990 61 V HN 0.634 nan 8.190 nan 0.000 0.444 62 Y N 5.182 125.543 120.300 0.101 0.000 2.504 62 Y HA 0.344 4.894 4.550 -0.000 0.000 0.351 62 Y C 0.378 176.335 175.900 0.094 0.000 0.988 62 Y CA -0.861 57.297 58.100 0.097 0.000 1.239 62 Y CB 0.306 38.814 38.460 0.080 0.000 1.128 62 Y HN 0.332 nan 8.280 nan 0.000 0.525 63 L N 3.771 125.125 121.223 0.218 0.000 2.452 63 L HA 0.278 4.618 4.340 -0.000 0.000 0.267 63 L C 0.208 177.170 176.870 0.153 0.000 1.188 63 L CA -0.306 54.591 54.840 0.095 0.000 0.821 63 L CB 0.780 42.833 42.059 -0.011 0.000 1.102 63 L HN 0.583 nan 8.230 nan 0.000 0.470 64 K N 1.446 121.808 120.400 -0.062 0.000 2.324 64 K HA 0.543 4.863 4.320 -0.000 0.000 0.253 64 K C -1.576 174.976 176.600 -0.079 0.000 0.932 64 K CA -0.454 55.879 56.287 0.076 0.000 0.799 64 K CB 1.523 34.065 32.500 0.070 0.000 1.154 64 K HN 0.313 nan 8.250 nan 0.000 0.425 65 Y N 0.011 120.361 120.300 0.082 0.000 2.698 65 Y HA 0.508 5.058 4.550 -0.000 0.000 0.332 65 Y C 0.829 176.751 175.900 0.037 0.000 1.119 65 Y CA -0.898 57.247 58.100 0.075 0.000 1.109 65 Y CB 0.827 39.343 38.460 0.092 0.000 1.308 65 Y HN 0.702 nan 8.280 nan 0.000 0.499 66 G N 0.304 109.229 108.800 0.209 0.000 2.525 66 G HA2 0.546 4.506 3.960 -0.000 0.000 0.287 66 G HA3 0.546 4.506 3.960 -0.000 0.000 0.287 66 G C -2.611 172.320 174.900 0.051 0.000 1.350 66 G CA -1.359 43.804 45.100 0.105 0.000 1.039 66 G HN 0.407 nan 8.290 nan 0.000 0.513 67 P HA 0.314 nan 4.420 nan 0.000 0.290 67 P C -0.195 177.086 177.300 -0.031 0.000 1.275 67 P CA -0.738 62.358 63.100 -0.006 0.000 0.841 67 P CB 1.718 33.421 31.700 0.005 0.000 1.042 68 R N 1.931 122.395 120.500 -0.059 0.000 2.802 68 R HA 0.014 4.354 4.340 -0.000 0.000 0.264 68 R C 0.324 176.601 176.300 -0.038 0.000 0.996 68 R CA 0.702 56.759 56.100 -0.072 0.000 1.123 68 R CB 0.367 30.624 30.300 -0.071 0.000 0.996 68 R HN 0.520 nan 8.270 nan 0.000 0.444 69 R N 0.789 121.268 120.500 -0.034 0.000 2.930 69 R HA 0.279 4.619 4.340 -0.000 0.000 0.257 69 R C -0.428 175.867 176.300 -0.009 0.000 1.107 69 R CA -1.062 55.031 56.100 -0.011 0.000 0.999 69 R CB 1.106 31.408 30.300 0.002 0.000 1.209 69 R HN 0.539 nan 8.270 nan 0.000 0.486 70 Q N 0.061 119.861 119.800 0.000 0.000 2.173 70 Q HA 0.335 4.675 4.340 -0.000 0.000 0.186 70 Q C 0.513 176.516 176.000 0.005 0.000 1.018 70 Q CA 0.285 56.088 55.803 0.001 0.000 1.064 70 Q CB 0.832 29.573 28.738 0.004 0.000 1.130 70 Q HN 0.808 nan 8.270 nan 0.000 0.553 71 G N 0.829 109.633 108.800 0.006 0.000 2.726 71 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.261 71 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.261 71 G C -2.340 172.565 174.900 0.009 0.000 1.352 71 G CA -0.763 44.342 45.100 0.008 0.000 0.906 71 G HN 0.448 nan 8.290 nan 0.000 0.566 72 P HA 0.373 nan 4.420 nan 0.000 0.268 72 P C 0.013 177.323 177.300 0.018 0.000 1.205 72 P CA 1.258 64.366 63.100 0.014 0.000 0.771 72 P CB 0.551 32.261 31.700 0.016 0.000 0.858 73 D N 2.942 123.353 120.400 0.017 0.000 3.241 73 D HA -0.092 4.548 4.640 -0.000 0.000 0.248 73 D C -1.440 174.868 176.300 0.013 0.000 1.093 73 D CA 0.021 54.035 54.000 0.024 0.000 0.940 73 D CB -0.633 40.190 40.800 0.039 0.000 0.980 73 D HN 0.267 nan 8.370 nan 0.000 0.421 74 P HA -0.135 nan 4.420 nan 0.000 0.236 74 P C 0.417 177.682 177.300 -0.058 0.000 1.172 74 P CA 0.330 63.414 63.100 -0.026 0.000 0.759 74 P CB 0.067 31.747 31.700 -0.034 0.000 0.843 75 R N 1.788 122.260 120.500 -0.046 0.000 2.583 75 R HA 0.078 4.418 4.340 -0.000 0.000 0.274 75 R C -1.653 174.587 176.300 -0.100 0.000 0.998 75 R CA -0.968 55.063 56.100 -0.115 0.000 1.081 75 R CB -0.350 29.989 30.300 0.066 0.000 0.940 75 R HN 0.259 nan 8.270 nan 0.000 0.413 76 P HA -0.009 nan 4.420 nan 0.000 0.277 76 P C -0.767 176.569 177.300 0.060 0.000 1.276 76 P CA -0.218 62.824 63.100 -0.095 0.000 0.788 76 P CB 0.622 32.223 31.700 -0.165 0.000 1.114 77 E N -0.466 119.782 120.200 0.080 0.000 2.254 77 E HA 0.205 4.555 4.350 -0.000 0.000 0.261 77 E C -0.557 176.090 176.600 0.078 0.000 1.051 77 E CA -0.574 55.873 56.400 0.079 0.000 0.902 77 E CB 0.844 30.592 29.700 0.081 0.000 1.168 77 E HN 0.315 nan 8.360 nan 0.000 0.423 78 Q N 0.725 120.462 119.800 -0.105 0.000 2.348 78 Q HA 0.252 4.592 4.340 -0.000 0.000 0.271 78 Q C 0.667 176.559 176.000 -0.179 0.000 1.067 78 Q CA -0.744 55.009 55.803 -0.083 0.000 0.839 78 Q CB 2.265 30.964 28.738 -0.064 0.000 1.354 78 Q HN 0.467 nan 8.270 nan 0.000 0.447 79 V N 1.050 120.961 119.914 -0.006 0.000 2.515 79 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 79 V C 0.787 177.087 176.094 0.343 0.000 1.058 79 V CA 1.340 63.746 62.300 0.176 0.000 1.064 79 V CB -0.140 31.779 31.823 0.160 0.000 0.675 79 V HN 0.605 nan 8.190 nan 0.000 0.461 80 I N -0.045 120.590 120.570 0.107 0.000 2.412 80 I HA 0.288 4.458 4.170 -0.000 0.000 0.279 80 I C 0.895 176.990 176.117 -0.036 0.000 1.063 80 I CA -0.337 60.974 61.300 0.018 0.000 1.193 80 I CB 0.950 38.855 38.000 -0.159 0.000 1.370 80 I HN 0.168 nan 8.210 nan 0.000 0.479 81 H N 2.279 121.355 119.070 0.009 0.000 2.436 81 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 81 H C 0.189 175.385 175.328 -0.220 0.000 1.048 81 H CA 1.017 57.072 56.048 0.012 0.000 1.353 81 H CB 0.031 29.951 29.762 0.263 0.000 1.414 81 H HN 0.587 nan 8.280 nan 0.000 0.536 82 H N -0.921 117.822 119.070 -0.545 0.000 3.083 82 H HA 0.370 4.926 4.556 -0.000 0.000 0.339 82 H C -1.958 172.921 175.328 -0.748 0.000 1.020 82 H CA -1.129 54.417 56.048 -0.837 0.000 1.360 82 H CB 0.721 29.500 29.762 -1.638 0.000 1.811 82 H HN 0.064 nan 8.280 nan 0.000 0.493 83 I N 4.997 124.992 120.570 -0.957 0.000 2.439 83 I HA 0.492 4.662 4.170 -0.000 0.000 0.283 83 I C -1.291 174.380 176.117 -0.743 0.000 1.023 83 I CA -0.264 60.568 61.300 -0.781 0.000 1.100 83 I CB 0.812 38.527 38.000 -0.474 0.000 1.238 83 I HN 0.714 nan 8.210 nan 0.000 0.445 84 R N 4.762 124.827 120.500 -0.725 0.000 2.740 84 R HA 0.667 5.007 4.340 -0.000 0.000 0.282 84 R C -0.880 175.300 176.300 -0.199 0.000 0.969 84 R CA -1.058 54.812 56.100 -0.384 0.000 0.918 84 R CB 1.354 31.521 30.300 -0.223 0.000 1.175 84 R HN 0.594 nan 8.270 nan 0.000 0.464 85 R N 4.783 125.208 120.500 -0.125 0.000 2.216 85 R HA 0.177 4.517 4.340 -0.000 0.000 0.332 85 R C 0.468 176.738 176.300 -0.049 0.000 1.056 85 R CA -0.124 55.928 56.100 -0.081 0.000 0.901 85 R CB 0.228 30.486 30.300 -0.070 0.000 1.039 85 R HN 0.602 nan 8.270 nan 0.000 0.456 86 I N 1.438 121.984 120.570 -0.040 0.000 3.158 86 I HA 0.024 4.194 4.170 -0.000 0.000 0.224 86 I C 0.651 176.741 176.117 -0.044 0.000 1.041 86 I CA 0.481 61.764 61.300 -0.027 0.000 1.433 86 I CB -1.294 36.696 38.000 -0.016 0.000 1.288 86 I HN 0.593 nan 8.210 nan 0.000 0.424 87 S N 2.202 117.865 115.700 -0.061 0.000 2.544 87 S HA 0.035 4.505 4.470 -0.000 0.000 0.290 87 S C 0.008 174.558 174.600 -0.084 0.000 1.276 87 S CA 0.038 58.178 58.200 -0.101 0.000 1.075 87 S CB -0.153 62.955 63.200 -0.155 0.000 0.849 87 S HN 0.208 nan 8.310 nan 0.000 0.494 88 K N 4.648 124.997 120.400 -0.086 0.000 2.313 88 K HA 0.442 4.762 4.320 -0.000 0.000 0.235 88 K C -1.688 174.868 176.600 -0.073 0.000 1.035 88 K CA -2.327 53.920 56.287 -0.068 0.000 0.868 88 K CB 1.066 33.535 32.500 -0.052 0.000 1.232 88 K HN 0.317 nan 8.250 nan 0.000 0.459 89 P HA -0.107 nan 4.420 nan 0.000 0.221 89 P C 0.623 177.896 177.300 -0.045 0.000 1.150 89 P CA 1.179 64.247 63.100 -0.053 0.000 0.800 89 P CB 0.187 31.860 31.700 -0.046 0.000 0.787 90 G N -0.680 108.094 108.800 -0.042 0.000 3.820 90 G HA2 0.181 4.141 3.960 -0.000 0.000 0.293 90 G HA3 0.181 4.141 3.960 -0.000 0.000 0.293 90 G C 0.480 175.357 174.900 -0.038 0.000 1.152 90 G CA -0.287 44.793 45.100 -0.034 0.000 0.921 90 G HN 0.163 nan 8.290 nan 0.000 0.544 91 R N 0.505 120.972 120.500 -0.054 0.000 2.549 91 R HA 0.022 4.362 4.340 -0.000 0.000 0.169 91 R C -0.484 175.749 176.300 -0.113 0.000 1.299 91 R CA -0.662 55.399 56.100 -0.064 0.000 0.817 91 R CB 0.002 30.271 30.300 -0.052 0.000 1.406 91 R HN 0.120 nan 8.270 nan 0.000 0.483 92 R N 0.619 121.032 120.500 -0.144 0.000 2.640 92 R HA 0.181 4.521 4.340 -0.000 0.000 0.270 92 R C -0.015 176.023 176.300 -0.435 0.000 1.024 92 R CA -0.004 55.915 56.100 -0.302 0.000 1.085 92 R CB 0.606 30.734 30.300 -0.287 0.000 0.963 92 R HN 0.044 nan 8.270 nan 0.000 0.426 93 V N 4.025 123.581 119.914 -0.596 0.000 2.604 93 V HA 0.476 4.596 4.120 -0.000 0.000 0.305 93 V C -1.142 174.557 176.094 -0.659 0.000 1.043 93 V CA -0.720 61.300 62.300 -0.466 0.000 0.888 93 V CB 1.639 33.339 31.823 -0.205 0.000 0.995 93 V HN 0.585 nan 8.190 nan 0.000 0.429 94 Y N 2.657 122.964 120.300 0.010 0.000 2.504 94 Y HA 0.770 5.320 4.550 -0.000 0.000 0.344 94 Y C -0.315 175.593 175.900 0.013 0.000 1.023 94 Y CA -1.191 56.916 58.100 0.012 0.000 1.020 94 Y CB 2.378 40.843 38.460 0.008 0.000 1.282 94 Y HN 0.510 nan 8.280 nan 0.000 0.454 95 V N -0.700 119.313 119.914 0.166 0.000 2.891 95 V HA 0.963 5.083 4.120 -0.000 0.000 0.304 95 V C 0.068 176.208 176.094 0.078 0.000 1.171 95 V CA -0.875 61.483 62.300 0.097 0.000 0.943 95 V CB 1.318 33.179 31.823 0.064 0.000 1.037 95 V HN 1.030 nan 8.190 nan 0.000 0.427 96 G N 1.216 110.050 108.800 0.058 0.000 2.732 96 G HA2 0.334 4.294 3.960 -0.000 0.000 0.244 96 G HA3 0.334 4.294 3.960 -0.000 0.000 0.244 96 G C 0.917 175.840 174.900 0.039 0.000 1.226 96 G CA 0.257 45.383 45.100 0.042 0.000 0.860 96 G HN 1.558 nan 8.290 nan 0.000 0.583 97 V N 0.624 120.557 119.914 0.032 0.000 2.490 97 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 97 V C 2.640 178.750 176.094 0.026 0.000 1.061 97 V CA 2.608 64.926 62.300 0.029 0.000 1.064 97 V CB -0.489 31.349 31.823 0.024 0.000 0.670 97 V HN 0.870 nan 8.190 nan 0.000 0.461 98 K N -0.494 119.920 120.400 0.023 0.000 2.589 98 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 98 K C 1.145 177.758 176.600 0.022 0.000 1.029 98 K CA 1.359 57.658 56.287 0.020 0.000 1.031 98 K CB -0.072 32.438 32.500 0.017 0.000 0.821 98 K HN 0.618 nan 8.250 nan 0.000 0.502 99 E N 0.857 121.073 120.200 0.027 0.000 2.508 99 E HA 0.180 4.529 4.350 -0.000 0.000 0.217 99 E C -0.131 176.487 176.600 0.031 0.000 0.896 99 E CA -0.373 56.044 56.400 0.028 0.000 1.118 99 E CB 0.359 30.078 29.700 0.032 0.000 1.133 99 E HN 0.204 nan 8.360 nan 0.000 0.526 100 I N 4.721 125.312 120.570 0.034 0.000 3.085 100 I HA -0.080 4.090 4.170 -0.000 0.000 0.302 100 I C -2.139 173.999 176.117 0.035 0.000 1.234 100 I CA -0.974 60.349 61.300 0.037 0.000 1.396 100 I CB -0.592 37.431 38.000 0.038 0.000 1.385 100 I HN -0.220 nan 8.210 nan 0.000 0.533 101 P HA -0.068 nan 4.420 nan 0.000 0.266 101 P C -0.542 176.782 177.300 0.040 0.000 1.180 101 P CA 0.171 63.294 63.100 0.040 0.000 0.765 101 P CB 0.419 32.148 31.700 0.049 0.000 0.806 102 R N 2.152 122.672 120.500 0.032 0.000 3.070 102 R HA 0.242 4.582 4.340 -0.000 0.000 0.252 102 R C -0.848 175.467 176.300 0.026 0.000 1.370 102 R CA -0.545 55.570 56.100 0.026 0.000 1.482 102 R CB -0.561 29.746 30.300 0.011 0.000 1.220 102 R HN 0.205 nan 8.270 nan 0.000 0.622 103 V N 2.580 122.525 119.914 0.052 0.000 2.617 103 V HA -0.039 4.081 4.120 -0.000 0.000 0.304 103 V C 1.239 177.339 176.094 0.009 0.000 1.040 103 V CA -0.185 62.159 62.300 0.074 0.000 1.149 103 V CB 0.359 32.272 31.823 0.151 0.000 0.914 103 V HN 0.716 nan 8.190 nan 0.000 0.487 104 R N 2.955 123.400 120.500 -0.092 0.000 3.591 104 R HA -0.244 4.096 4.340 -0.000 0.000 0.268 104 R C 0.878 177.088 176.300 -0.149 0.000 1.102 104 R CA 1.036 56.986 56.100 -0.251 0.000 0.732 104 R CB -1.819 28.252 30.300 -0.381 0.000 1.117 104 R HN 0.909 nan 8.270 nan 0.000 0.472 105 R N -1.978 118.470 120.500 -0.087 0.000 3.416 105 R HA -0.232 4.108 4.340 -0.000 0.000 0.263 105 R C 1.103 177.380 176.300 -0.038 0.000 1.053 105 R CA 1.987 58.051 56.100 -0.059 0.000 0.705 105 R CB -1.618 28.636 30.300 -0.076 0.000 1.124 105 R HN 1.191 nan 8.270 nan 0.000 0.444 106 G N -1.325 107.467 108.800 -0.014 0.000 2.490 106 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.214 106 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.214 106 G C 0.938 175.854 174.900 0.025 0.000 1.151 106 G CA 0.091 45.196 45.100 0.008 0.000 0.684 106 G HN 0.301 nan 8.290 nan 0.000 0.518 107 L N 1.738 122.963 121.223 0.003 0.000 2.129 107 L HA 0.155 4.495 4.340 -0.000 0.000 0.212 107 L C 2.092 179.036 176.870 0.125 0.000 1.087 107 L CA 1.379 56.237 54.840 0.031 0.000 0.757 107 L CB -1.009 41.035 42.059 -0.024 0.000 0.896 107 L HN 0.573 nan 8.230 nan 0.000 0.434 108 G N -0.825 108.056 108.800 0.135 0.000 2.613 108 G HA2 0.582 4.542 3.960 -0.000 0.000 0.303 108 G HA3 0.582 4.542 3.960 -0.000 0.000 0.303 108 G C -1.038 174.008 174.900 0.244 0.000 1.312 108 G CA -0.438 44.833 45.100 0.285 0.000 1.036 108 G HN 0.002 nan 8.290 nan 0.000 0.513 109 I N -1.390 119.339 120.570 0.265 0.000 2.934 109 I HA 0.700 4.870 4.170 -0.000 0.000 0.306 109 I C -0.917 175.272 176.117 0.120 0.000 1.110 109 I CA -1.421 59.991 61.300 0.187 0.000 1.019 109 I CB 2.352 40.497 38.000 0.242 0.000 1.227 109 I HN 0.624 nan 8.210 nan 0.000 0.434 110 A N 7.594 130.465 122.820 0.086 0.000 2.702 110 A HA 0.535 4.855 4.320 -0.000 0.000 0.305 110 A C -0.586 177.020 177.584 0.037 0.000 1.213 110 A CA -0.480 51.589 52.037 0.054 0.000 0.745 110 A CB 0.105 19.143 19.000 0.063 0.000 1.161 110 A HN 0.588 nan 8.150 nan 0.000 0.445 111 I N 1.930 122.507 120.570 0.012 0.000 2.993 111 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 111 I C 0.104 176.232 176.117 0.017 0.000 1.215 111 I CA 0.243 61.545 61.300 0.004 0.000 1.393 111 I CB 0.656 38.635 38.000 -0.034 0.000 1.371 111 I HN 0.678 nan 8.210 nan 0.000 0.602 112 L N 1.820 123.059 121.223 0.027 0.000 2.973 112 L HA 0.319 4.659 4.340 -0.000 0.000 0.254 112 L C -0.520 176.397 176.870 0.078 0.000 0.947 112 L CA -0.627 54.247 54.840 0.057 0.000 1.064 112 L CB 1.208 43.301 42.059 0.057 0.000 1.534 112 L HN 0.461 nan 8.230 nan 0.000 0.504 113 S N 2.287 118.063 115.700 0.126 0.000 2.546 113 S HA 0.427 4.897 4.470 -0.000 0.000 0.290 113 S C 0.461 175.139 174.600 0.130 0.000 1.262 113 S CA 0.890 59.187 58.200 0.161 0.000 1.083 113 S CB 0.036 63.414 63.200 0.296 0.000 0.859 113 S HN 0.927 nan 8.310 nan 0.000 0.495 114 T N 1.032 115.644 114.554 0.097 0.000 2.910 114 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 114 T C 1.161 175.898 174.700 0.061 0.000 1.050 114 T CA -0.193 61.951 62.100 0.073 0.000 1.011 114 T CB 1.050 69.951 68.868 0.055 0.000 1.195 114 T HN 0.574 nan 8.240 nan 0.000 0.540 115 S N -0.725 114.999 115.700 0.040 0.000 2.603 115 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 115 S C 0.630 175.248 174.600 0.030 0.000 0.972 115 S CA 0.079 58.296 58.200 0.029 0.000 0.935 115 S CB -0.694 62.513 63.200 0.012 0.000 0.769 115 S HN 0.724 nan 8.310 nan 0.000 0.536 116 K N 1.702 122.123 120.400 0.034 0.000 3.167 116 K HA 0.482 4.802 4.320 -0.000 0.000 0.208 116 K C 0.459 177.079 176.600 0.034 0.000 1.159 116 K CA -0.039 56.266 56.287 0.030 0.000 1.018 116 K CB 0.599 33.114 32.500 0.024 0.000 0.927 116 K HN 0.398 nan 8.250 nan 0.000 0.476 117 G N 0.330 109.155 108.800 0.043 0.000 2.819 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.682 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.682 117 G C -0.241 174.682 174.900 0.038 0.000 1.481 117 G CA -1.006 44.120 45.100 0.042 0.000 0.904 117 G HN 0.078 nan 8.290 nan 0.000 0.563 118 V N 1.872 121.795 119.914 0.015 0.000 2.540 118 V HA 0.423 4.543 4.120 -0.000 0.000 0.297 118 V C 1.335 177.427 176.094 -0.003 0.000 1.024 118 V CA 0.634 62.927 62.300 -0.012 0.000 1.105 118 V CB 0.207 31.962 31.823 -0.113 0.000 0.938 118 V HN 0.682 nan 8.190 nan 0.000 0.482 119 L N 3.809 125.040 121.223 0.013 0.000 2.161 119 L HA 0.797 5.137 4.340 -0.000 0.000 0.248 119 L C 0.222 177.107 176.870 0.026 0.000 1.088 119 L CA -0.753 54.099 54.840 0.021 0.000 0.987 119 L CB 2.337 44.413 42.059 0.029 0.000 1.563 119 L HN 0.686 nan 8.230 nan 0.000 0.472 120 T N -4.402 110.173 114.554 0.035 0.000 2.887 120 T HA 0.221 4.571 4.350 -0.000 0.000 0.292 120 T C 0.330 175.058 174.700 0.046 0.000 1.087 120 T CA -0.358 61.769 62.100 0.045 0.000 1.009 120 T CB 1.721 70.624 68.868 0.058 0.000 1.203 120 T HN 0.733 nan 8.240 nan 0.000 0.518 121 D N 1.742 122.174 120.400 0.052 0.000 2.242 121 D HA -0.293 4.347 4.640 -0.000 0.000 0.193 121 D C 1.749 178.073 176.300 0.041 0.000 1.005 121 D CA 1.512 55.541 54.000 0.048 0.000 0.856 121 D CB -0.505 40.327 40.800 0.054 0.000 1.001 121 D HN 0.688 nan 8.370 nan 0.000 0.452 122 R N 0.987 121.512 120.500 0.042 0.000 2.096 122 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 122 R C 2.701 179.019 176.300 0.030 0.000 1.139 122 R CA 1.874 57.994 56.100 0.034 0.000 0.952 122 R CB -0.377 29.943 30.300 0.034 0.000 0.854 122 R HN 0.509 nan 8.270 nan 0.000 0.436 123 E N 0.643 120.863 120.200 0.033 0.000 2.051 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 123 E C 2.033 178.649 176.600 0.028 0.000 0.991 123 E CA 1.173 57.590 56.400 0.029 0.000 0.799 123 E CB -0.173 29.545 29.700 0.030 0.000 0.748 123 E HN 0.392 nan 8.360 nan 0.000 0.449 124 A N 1.236 124.075 122.820 0.031 0.000 2.121 124 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 124 A C 2.038 179.640 177.584 0.029 0.000 1.154 124 A CA 0.913 52.969 52.037 0.032 0.000 0.679 124 A CB -0.306 18.716 19.000 0.037 0.000 0.795 124 A HN 0.033 nan 8.150 nan 0.000 0.458 125 R N -0.585 119.931 120.500 0.028 0.000 2.210 125 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 125 R C 2.066 178.378 176.300 0.021 0.000 1.010 125 R CA 0.986 57.100 56.100 0.024 0.000 1.008 125 R CB -0.108 30.207 30.300 0.024 0.000 0.923 125 R HN 0.500 nan 8.270 nan 0.000 0.469 126 K N 0.094 120.506 120.400 0.020 0.000 2.148 126 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 126 K C 1.162 177.772 176.600 0.016 0.000 1.050 126 K CA 0.805 57.103 56.287 0.017 0.000 0.942 126 K CB 0.277 32.787 32.500 0.017 0.000 0.724 126 K HN 0.133 nan 8.250 nan 0.000 0.446 127 L N 0.455 121.689 121.223 0.018 0.000 2.592 127 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 127 L C 0.683 177.563 176.870 0.017 0.000 1.127 127 L CA 0.953 55.803 54.840 0.017 0.000 0.884 127 L CB -0.733 41.337 42.059 0.019 0.000 1.065 127 L HN 0.416 nan 8.230 nan 0.000 0.457 128 G N 1.897 110.708 108.800 0.018 0.000 2.363 128 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.286 128 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.286 128 G C 0.050 174.962 174.900 0.019 0.000 0.975 128 G CA 0.606 45.717 45.100 0.018 0.000 1.309 128 G HN 0.379 nan 8.290 nan 0.000 0.491 129 V N -1.276 118.653 119.914 0.024 0.000 3.087 129 V HA 1.031 5.151 4.120 -0.000 0.000 0.306 129 V C 0.620 176.735 176.094 0.035 0.000 1.187 129 V CA -0.112 62.203 62.300 0.026 0.000 0.999 129 V CB 1.688 33.526 31.823 0.025 0.000 1.049 129 V HN 1.377 nan 8.190 nan 0.000 0.431 130 G N -0.100 108.723 108.800 0.038 0.000 2.671 130 G HA2 0.989 4.949 3.960 -0.000 0.000 0.275 130 G HA3 0.989 4.949 3.960 -0.000 0.000 0.275 130 G C 0.108 175.051 174.900 0.071 0.000 1.368 130 G CA -0.336 44.797 45.100 0.055 0.000 1.044 130 G HN 2.096 nan 8.290 nan 0.000 0.543 131 G N -1.620 107.247 108.800 0.112 0.000 2.351 131 G HA2 0.286 4.246 3.960 -0.000 0.000 0.279 131 G HA3 0.286 4.246 3.960 -0.000 0.000 0.279 131 G C -1.247 173.812 174.900 0.265 0.000 1.297 131 G CA -0.361 44.834 45.100 0.158 0.000 0.886 131 G HN 0.673 nan 8.290 nan 0.000 0.493 132 E N 0.406 120.778 120.200 0.285 0.000 2.003 132 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 132 E C 0.291 176.942 176.600 0.086 0.000 1.132 132 E CA -0.518 56.000 56.400 0.197 0.000 0.888 132 E CB 0.372 30.185 29.700 0.188 0.000 1.056 132 E HN 0.470 nan 8.360 nan 0.000 0.399 133 L N 7.154 128.398 121.223 0.035 0.000 2.774 133 L HA -0.075 4.265 4.340 -0.000 0.000 0.284 133 L C 0.972 177.846 176.870 0.007 0.000 1.149 133 L CA -0.429 54.426 54.840 0.024 0.000 1.069 133 L CB 0.124 42.189 42.059 0.010 0.000 1.407 133 L HN 0.785 nan 8.230 nan 0.000 0.460 134 I N 3.420 124.010 120.570 0.033 0.000 2.179 134 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 134 I C 1.061 177.175 176.117 -0.006 0.000 1.088 134 I CA 1.097 62.416 61.300 0.032 0.000 1.357 134 I CB -1.142 36.897 38.000 0.065 0.000 1.051 134 I HN 0.811 nan 8.210 nan 0.000 0.409 135 C N -0.653 118.636 119.300 -0.018 0.000 3.176 135 C HA 0.519 4.979 4.460 -0.000 0.000 0.343 135 C C -0.795 174.168 174.990 -0.044 0.000 1.332 135 C CA -1.192 57.797 59.018 -0.048 0.000 1.200 135 C CB 1.125 28.811 27.740 -0.091 0.000 1.440 135 C HN 0.535 nan 8.230 nan 0.000 0.458 136 E N 0.955 121.115 120.200 -0.067 0.000 2.244 136 E HA 0.856 5.206 4.350 -0.000 0.000 0.266 136 E C -1.212 175.286 176.600 -0.171 0.000 0.914 136 E CA -0.854 55.531 56.400 -0.025 0.000 0.794 136 E CB 2.177 31.938 29.700 0.103 0.000 1.210 136 E HN 1.047 nan 8.360 nan 0.000 0.414 137 V N 1.977 121.819 119.914 -0.121 0.000 2.711 137 V HA 0.575 4.694 4.120 -0.000 0.000 0.304 137 V C -0.721 175.316 176.094 -0.094 0.000 1.097 137 V CA -0.812 61.277 62.300 -0.352 0.000 0.906 137 V CB 0.753 32.220 31.823 -0.593 0.000 1.015 137 V HN 0.925 nan 8.190 nan 0.000 0.427 138 W N 0.000 121.232 121.300 -0.113 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.412 57.345 0.112 0.000 1.226 138 W CB 0.000 29.529 29.460 0.114 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535