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 3dng_1_A DATA FIRST_RESID 80 DATA SEQUENCE MLTPGNPKWE RTNLTYRIRN YTPQLSEAEV ERAIKDAFEL WSVASPLIFT DATA SEQUENCE RISQGEADIN IAFYQRDHGD NSPFDGPNGI LAHAFQPGQG IGGDAHFDAE DATA SEQUENCE ETWTNTSANY NLFLVAAHEF GHSLGLAHSS DPGALMYPNY AFRETSNYSL DATA SEQUENCE PQDDIDGIQA IYG 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 80 M HA 0.000 nan 4.480 nan 0.000 0.227 80 M C 0.000 176.327 176.300 0.045 0.000 1.140 80 M CA 0.000 55.342 55.300 0.070 0.000 0.988 80 M CB 0.000 32.641 32.600 0.068 0.000 1.302 81 L N 1.774 123.009 121.223 0.020 0.000 2.307 81 L HA 0.465 4.811 4.340 0.009 0.000 0.284 81 L C 0.063 176.921 176.870 -0.020 0.000 1.023 81 L CA 0.043 54.878 54.840 -0.008 0.000 0.810 81 L CB 1.340 43.383 42.059 -0.026 0.000 1.231 81 L HN 0.078 nan 8.230 nan 0.000 0.423 82 T N 5.482 120.018 114.554 -0.030 0.000 2.849 82 T HA 0.048 4.403 4.350 0.009 0.000 0.289 82 T C -2.016 172.650 174.700 -0.056 0.000 1.010 82 T CA -0.396 61.679 62.100 -0.041 0.000 1.161 82 T CB -0.162 68.677 68.868 -0.048 0.000 0.989 82 T HN 0.438 nan 8.240 nan 0.000 0.523 83 P HA 0.058 nan 4.420 nan 0.000 0.272 83 P C 1.154 178.415 177.300 -0.065 0.000 1.243 83 P CA 0.505 63.573 63.100 -0.054 0.000 0.803 83 P CB 0.139 31.807 31.700 -0.053 0.000 0.974 84 G N 0.403 109.168 108.800 -0.058 0.000 2.377 84 G HA2 -0.358 3.607 3.960 0.009 0.000 0.250 84 G HA3 -0.358 3.607 3.960 0.009 0.000 0.250 84 G C 0.690 175.548 174.900 -0.069 0.000 1.039 84 G CA 0.605 45.667 45.100 -0.063 0.000 0.625 84 G HN 0.623 nan 8.290 nan 0.000 0.526 85 N N -1.161 117.493 118.700 -0.077 0.000 2.878 85 N HA -0.125 4.621 4.740 0.009 0.000 0.247 85 N C -1.767 173.676 175.510 -0.112 0.000 1.021 85 N CA 1.524 54.520 53.050 -0.090 0.000 0.873 85 N CB -2.216 36.226 38.487 -0.076 0.000 1.128 85 N HN 0.713 nan 8.380 nan 0.000 0.571 86 P HA 0.180 nan 4.420 nan 0.000 0.271 86 P C -0.068 177.114 177.300 -0.197 0.000 1.220 86 P CA 0.607 63.615 63.100 -0.153 0.000 0.768 86 P CB 0.865 32.470 31.700 -0.158 0.000 0.848 87 K N 1.510 121.788 120.400 -0.203 0.000 2.495 87 K HA 0.516 4.841 4.320 0.009 0.000 0.268 87 K C -1.065 175.458 176.600 -0.127 0.000 1.008 87 K CA -1.103 55.077 56.287 -0.179 0.000 0.882 87 K CB 0.926 33.310 32.500 -0.194 0.000 1.443 87 K HN 0.203 nan 8.250 nan 0.000 0.447 88 W N 1.011 122.459 121.300 0.248 0.000 2.184 88 W HA 0.191 4.859 4.660 0.014 0.000 0.338 88 W C 0.879 177.510 176.519 0.186 0.000 1.257 88 W CA -0.229 57.226 57.345 0.183 0.000 1.243 88 W CB 0.589 30.129 29.460 0.134 0.000 1.122 88 W HN 0.591 nan 8.180 nan 0.000 0.585 89 E N 1.416 121.822 120.200 0.344 0.000 2.498 89 E HA 0.139 4.495 4.350 0.009 0.000 0.203 89 E C 0.101 176.797 176.600 0.160 0.000 1.013 89 E CA 0.133 56.657 56.400 0.207 0.000 0.927 89 E CB 0.293 30.069 29.700 0.126 0.000 1.012 89 E HN 0.492 nan 8.360 nan 0.000 0.482 90 R N -0.525 120.070 120.500 0.158 0.000 2.919 90 R HA 0.449 4.794 4.340 0.009 0.000 0.260 90 R C 1.047 177.325 176.300 -0.037 0.000 1.067 90 R CA -0.216 55.907 56.100 0.039 0.000 1.003 90 R CB 0.730 31.026 30.300 -0.006 0.000 1.192 90 R HN -0.086 nan 8.270 nan 0.000 0.488 91 T N -3.792 110.696 114.554 -0.111 0.000 2.990 91 T HA 0.088 4.444 4.350 0.009 0.000 0.250 91 T C 0.406 174.907 174.700 -0.331 0.000 1.041 91 T CA -0.062 61.911 62.100 -0.212 0.000 1.010 91 T CB -0.059 68.724 68.868 -0.142 0.000 1.003 91 T HN 0.541 nan 8.240 nan 0.000 0.499 92 N N 0.975 119.511 118.700 -0.273 0.000 2.469 92 N HA 0.534 5.279 4.740 0.009 0.000 0.253 92 N C -1.236 174.072 175.510 -0.337 0.000 0.970 92 N CA -0.566 52.296 53.050 -0.312 0.000 0.940 92 N CB 0.692 39.057 38.487 -0.204 0.000 1.128 92 N HN 0.238 nan 8.380 nan 0.000 0.503 93 L N 1.921 122.867 121.223 -0.461 0.000 2.334 93 L HA 0.541 4.886 4.340 0.009 0.000 0.273 93 L C 0.504 177.200 176.870 -0.291 0.000 1.013 93 L CA -0.900 53.677 54.840 -0.437 0.000 0.816 93 L CB 1.964 43.646 42.059 -0.628 0.000 1.278 93 L HN 0.471 nan 8.230 nan 0.000 0.431 94 T N -1.562 112.846 114.554 -0.244 0.000 2.925 94 T HA 0.677 5.032 4.350 0.009 0.000 0.285 94 T C -0.802 173.835 174.700 -0.104 0.000 1.021 94 T CA -0.596 61.390 62.100 -0.189 0.000 1.042 94 T CB 1.575 70.340 68.868 -0.172 0.000 1.037 94 T HN 0.499 nan 8.240 nan 0.000 0.481 95 Y N -0.762 119.432 120.300 -0.177 0.000 2.562 95 Y HA 0.816 5.370 4.550 0.006 0.000 0.345 95 Y C -0.810 175.070 175.900 -0.034 0.000 1.045 95 Y CA -1.560 56.468 58.100 -0.119 0.000 1.028 95 Y CB 1.819 40.157 38.460 -0.203 0.000 1.297 95 Y HN 0.875 nan 8.280 nan 0.000 0.463 96 R N 3.690 124.324 120.500 0.222 0.000 2.533 96 R HA 0.498 4.844 4.340 0.009 0.000 0.288 96 R C -1.876 174.534 176.300 0.183 0.000 1.039 96 R CA -0.726 55.455 56.100 0.134 0.000 0.909 96 R CB 1.571 31.905 30.300 0.057 0.000 1.195 96 R HN 1.002 nan 8.270 nan 0.000 0.438 97 I N 6.061 126.722 120.570 0.151 0.000 2.294 97 I HA 0.168 4.344 4.170 0.009 0.000 0.295 97 I C 1.536 177.633 176.117 -0.033 0.000 1.098 97 I CA -0.110 61.198 61.300 0.014 0.000 1.277 97 I CB 0.932 38.881 38.000 -0.085 0.000 1.434 97 I HN 0.510 nan 8.210 nan 0.000 0.498 98 R N 3.799 124.295 120.500 -0.006 0.000 2.115 98 R HA -0.034 4.312 4.340 0.009 0.000 0.226 98 R C 0.193 176.521 176.300 0.046 0.000 1.100 98 R CA 0.808 56.934 56.100 0.043 0.000 0.980 98 R CB -0.145 30.205 30.300 0.084 0.000 0.875 98 R HN 0.763 nan 8.270 nan 0.000 0.445 99 N N -2.061 116.609 118.700 -0.051 0.000 3.243 99 N HA 0.161 4.906 4.740 0.009 0.000 0.280 99 N C -1.250 174.182 175.510 -0.130 0.000 1.545 99 N CA -0.750 52.337 53.050 0.062 0.000 0.854 99 N CB 0.577 39.132 38.487 0.113 0.000 1.612 99 N HN -0.207 nan 8.380 nan 0.000 0.577 100 Y N -1.648 118.660 120.300 0.015 0.000 2.857 100 Y HA 0.734 5.288 4.550 0.007 0.000 0.318 100 Y C 0.047 175.596 175.900 -0.585 0.000 1.313 100 Y CA -0.868 57.106 58.100 -0.209 0.000 1.117 100 Y CB 1.443 39.816 38.460 -0.145 0.000 1.344 100 Y HN 0.639 nan 8.280 nan 0.000 0.525 101 T N 1.339 115.531 114.554 -0.603 0.000 2.812 101 T HA 0.381 4.736 4.350 0.009 0.000 0.282 101 T C -2.370 172.200 174.700 -0.217 0.000 0.990 101 T CA -2.209 59.544 62.100 -0.579 0.000 0.960 101 T CB 1.106 69.433 68.868 -0.901 0.000 0.948 101 T HN 0.272 nan 8.240 nan 0.000 0.438 102 P HA -0.042 nan 4.420 nan 0.000 0.223 102 P C 1.118 178.392 177.300 -0.043 0.000 1.144 102 P CA 0.884 63.948 63.100 -0.060 0.000 0.783 102 P CB 0.176 31.855 31.700 -0.035 0.000 0.771 103 Q N -1.304 118.476 119.800 -0.034 0.000 2.378 103 Q HA 0.077 4.423 4.340 0.009 0.000 0.205 103 Q C 0.539 176.539 176.000 -0.000 0.000 0.954 103 Q CA 0.616 56.418 55.803 -0.001 0.000 0.901 103 Q CB 0.036 28.802 28.738 0.047 0.000 0.981 103 Q HN 0.325 nan 8.270 nan 0.000 0.483 104 L N 0.002 121.212 121.223 -0.020 0.000 2.376 104 L HA 0.324 4.669 4.340 0.009 0.000 0.258 104 L C -0.009 176.846 176.870 -0.025 0.000 1.013 104 L CA -1.042 53.791 54.840 -0.010 0.000 0.822 104 L CB 2.101 44.164 42.059 0.006 0.000 1.388 104 L HN -0.040 nan 8.230 nan 0.000 0.413 105 S N -0.840 114.848 115.700 -0.020 0.000 2.600 105 S HA 0.138 4.614 4.470 0.009 0.000 0.265 105 S C 0.678 175.259 174.600 -0.031 0.000 1.325 105 S CA -0.454 57.722 58.200 -0.040 0.000 1.002 105 S CB 0.879 64.059 63.200 -0.033 0.000 0.921 105 S HN 0.719 nan 8.310 nan 0.000 0.554 106 E N 1.020 121.149 120.200 -0.119 0.000 2.153 106 E HA -0.122 4.233 4.350 0.009 0.000 0.194 106 E C 2.238 178.866 176.600 0.046 0.000 0.988 106 E CA 1.142 57.433 56.400 -0.182 0.000 0.811 106 E CB -0.426 28.926 29.700 -0.581 0.000 0.746 106 E HN 0.809 nan 8.360 nan 0.000 0.466 107 A N 1.523 124.347 122.820 0.008 0.000 1.930 107 A HA -0.194 4.131 4.320 0.009 0.000 0.217 107 A C 1.900 179.521 177.584 0.061 0.000 1.175 107 A CA 1.153 53.216 52.037 0.043 0.000 0.627 107 A CB -0.242 18.766 19.000 0.013 0.000 0.815 107 A HN 0.137 nan 8.150 nan 0.000 0.443 108 E N -0.362 119.865 120.200 0.045 0.000 2.106 108 E HA -0.090 4.265 4.350 0.009 0.000 0.192 108 E C 1.949 178.586 176.600 0.062 0.000 0.984 108 E CA 1.099 57.523 56.400 0.040 0.000 0.806 108 E CB -0.189 29.525 29.700 0.024 0.000 0.750 108 E HN 0.399 nan 8.360 nan 0.000 0.458 109 V N 1.598 121.572 119.914 0.100 0.000 2.307 109 V HA -0.259 3.866 4.120 0.009 0.000 0.245 109 V C 1.982 178.147 176.094 0.117 0.000 1.045 109 V CA 1.959 64.322 62.300 0.106 0.000 1.024 109 V CB -0.451 31.497 31.823 0.209 0.000 0.651 109 V HN 0.228 nan 8.190 nan 0.000 0.449 110 E N -0.169 120.146 120.200 0.192 0.000 2.110 110 E HA -0.268 4.087 4.350 0.009 0.000 0.193 110 E C 2.366 179.062 176.600 0.159 0.000 0.988 110 E CA 1.257 57.778 56.400 0.202 0.000 0.804 110 E CB -0.172 29.663 29.700 0.226 0.000 0.745 110 E HN 0.322 nan 8.360 nan 0.000 0.458 111 R N 1.119 121.686 120.500 0.111 0.000 2.073 111 R HA -0.019 4.326 4.340 0.009 0.000 0.229 111 R C 1.995 178.339 176.300 0.072 0.000 1.120 111 R CA 1.512 57.660 56.100 0.081 0.000 0.967 111 R CB -0.618 29.705 30.300 0.038 0.000 0.862 111 R HN 0.139 nan 8.270 nan 0.000 0.436 112 A N 0.876 123.735 122.820 0.065 0.000 1.902 112 A HA -0.105 4.221 4.320 0.009 0.000 0.217 112 A C 1.991 179.653 177.584 0.130 0.000 1.181 112 A CA 1.530 53.623 52.037 0.094 0.000 0.623 112 A CB -0.513 18.525 19.000 0.062 0.000 0.818 112 A HN 0.287 nan 8.150 nan 0.000 0.443 113 I N 0.020 120.640 120.570 0.083 0.000 2.202 113 I HA -0.187 3.989 4.170 0.009 0.000 0.242 113 I C 2.354 178.577 176.117 0.176 0.000 1.091 113 I CA 1.848 63.205 61.300 0.095 0.000 1.368 113 I CB -1.250 36.806 38.000 0.092 0.000 1.058 113 I HN 0.451 nan 8.210 nan 0.000 0.410 114 K N 0.912 121.439 120.400 0.212 0.000 2.057 114 K HA -0.217 4.109 4.320 0.009 0.000 0.207 114 K C 1.615 178.361 176.600 0.243 0.000 1.049 114 K CA 1.804 58.249 56.287 0.262 0.000 0.931 114 K CB 0.034 32.672 32.500 0.231 0.000 0.714 114 K HN 0.209 nan 8.250 nan 0.000 0.440 115 D N 0.259 120.774 120.400 0.191 0.000 2.149 115 D HA -0.090 4.556 4.640 0.009 0.000 0.201 115 D C 1.766 178.287 176.300 0.367 0.000 0.972 115 D CA 1.198 55.305 54.000 0.179 0.000 0.835 115 D CB -0.138 40.628 40.800 -0.057 0.000 0.966 115 D HN 0.357 nan 8.370 nan 0.000 0.476 116 A N 0.200 123.262 122.820 0.404 0.000 1.930 116 A HA -0.141 4.185 4.320 0.009 0.000 0.217 116 A C 1.931 179.650 177.584 0.225 0.000 1.175 116 A CA 0.869 53.053 52.037 0.244 0.000 0.627 116 A CB -0.809 18.176 19.000 -0.025 0.000 0.815 116 A HN 0.109 nan 8.150 nan 0.000 0.443 117 F N -0.113 119.955 119.950 0.197 0.000 2.259 117 F HA -0.028 4.502 4.527 0.006 0.000 0.298 117 F C 2.272 178.167 175.800 0.159 0.000 1.088 117 F CA 1.460 59.422 58.000 -0.063 0.000 1.358 117 F CB -0.347 38.343 39.000 -0.518 0.000 1.040 117 F HN 0.317 nan 8.300 nan 0.000 0.505 118 E N 0.627 121.045 120.200 0.363 0.000 2.153 118 E HA -0.169 4.186 4.350 0.009 0.000 0.194 118 E C 2.115 178.855 176.600 0.233 0.000 0.988 118 E CA 1.113 57.690 56.400 0.295 0.000 0.811 118 E CB -0.448 29.381 29.700 0.216 0.000 0.746 118 E HN 0.408 nan 8.360 nan 0.000 0.466 119 L N -1.010 120.307 121.223 0.157 0.000 2.042 119 L HA -0.168 4.177 4.340 0.009 0.000 0.210 119 L C 2.092 178.936 176.870 -0.044 0.000 1.076 119 L CA 1.551 56.376 54.840 -0.026 0.000 0.749 119 L CB -0.437 41.477 42.059 -0.242 0.000 0.893 119 L HN 0.317 nan 8.230 nan 0.000 0.432 120 W N -0.609 120.814 121.300 0.207 0.000 2.476 120 W HA -0.117 4.547 4.660 0.007 0.000 0.281 120 W C 2.985 179.665 176.519 0.268 0.000 1.230 120 W CA 0.834 58.320 57.345 0.235 0.000 1.287 120 W CB -0.459 29.168 29.460 0.279 0.000 1.108 120 W HN 0.170 nan 8.180 nan 0.000 0.567 121 S N 0.688 116.713 115.700 0.541 0.000 2.382 121 S HA -0.203 4.273 4.470 0.009 0.000 0.228 121 S C 1.825 176.557 174.600 0.219 0.000 1.027 121 S CA 1.463 59.887 58.200 0.373 0.000 0.991 121 S CB -1.318 62.108 63.200 0.377 0.000 0.823 121 S HN 0.203 nan 8.310 nan 0.000 0.469 122 V N -1.329 118.701 119.914 0.194 0.000 3.305 122 V HA 0.518 4.644 4.120 0.009 0.000 0.269 122 V C 1.742 177.909 176.094 0.121 0.000 1.157 122 V CA 0.818 63.195 62.300 0.130 0.000 1.157 122 V CB -1.064 30.821 31.823 0.103 0.000 0.772 122 V HN 0.596 nan 8.190 nan 0.000 0.498 123 A N 0.116 123.033 122.820 0.161 0.000 2.564 123 A HA 0.720 5.046 4.320 0.009 0.000 0.279 123 A C 0.716 178.412 177.584 0.186 0.000 1.232 123 A CA 0.485 52.617 52.037 0.157 0.000 0.950 123 A CB -0.079 19.018 19.000 0.161 0.000 1.138 123 A HN 0.961 nan 8.150 nan 0.000 0.526 124 S N -2.161 113.642 115.700 0.170 0.000 2.661 124 S HA 0.575 5.051 4.470 0.009 0.000 0.268 124 S C -3.014 171.631 174.600 0.076 0.000 1.162 124 S CA -0.638 57.653 58.200 0.151 0.000 0.817 124 S CB 0.735 64.054 63.200 0.198 0.000 1.141 124 S HN -0.121 nan 8.310 nan 0.000 0.477 125 P HA 0.347 nan 4.420 nan 0.000 0.255 125 P C -0.264 176.961 177.300 -0.125 0.000 1.248 125 P CA -0.032 63.057 63.100 -0.020 0.000 0.807 125 P CB -0.146 31.558 31.700 0.006 0.000 1.150 126 L N 0.490 121.590 121.223 -0.204 0.000 2.490 126 L HA 0.109 4.455 4.340 0.009 0.000 0.274 126 L C 0.472 177.032 176.870 -0.516 0.000 1.201 126 L CA 0.438 54.995 54.840 -0.470 0.000 0.869 126 L CB -0.027 41.673 42.059 -0.599 0.000 1.123 126 L HN -0.093 nan 8.230 nan 0.000 0.484 127 I N 3.279 123.450 120.570 -0.664 0.000 2.439 127 I HA 0.307 4.482 4.170 0.009 0.000 0.285 127 I C -0.812 174.901 176.117 -0.674 0.000 1.021 127 I CA -0.307 60.705 61.300 -0.481 0.000 1.091 127 I CB 1.490 39.337 38.000 -0.256 0.000 1.242 127 I HN 0.294 nan 8.210 nan 0.000 0.439 128 F N 3.783 123.626 119.950 -0.179 0.000 2.415 128 F HA 0.489 5.019 4.527 0.005 0.000 0.348 128 F C 0.544 176.257 175.800 -0.145 0.000 1.119 128 F CA -0.468 57.368 58.000 -0.274 0.000 1.069 128 F CB 1.747 40.417 39.000 -0.551 0.000 1.124 128 F HN 0.244 nan 8.300 nan 0.000 0.472 129 T N 3.664 118.180 114.554 -0.064 0.000 2.841 129 T HA 0.398 4.753 4.350 0.009 0.000 0.283 129 T C -0.424 173.984 174.700 -0.487 0.000 1.000 129 T CA -0.830 61.165 62.100 -0.176 0.000 0.977 129 T CB 1.671 70.441 68.868 -0.164 0.000 0.979 129 T HN 0.516 nan 8.240 nan 0.000 0.446 130 R N 3.185 123.310 120.500 -0.624 0.000 2.404 130 R HA 0.718 5.063 4.340 0.009 0.000 0.291 130 R C -0.554 175.495 176.300 -0.419 0.000 1.025 130 R CA -0.560 54.993 56.100 -0.913 0.000 0.991 130 R CB 0.447 30.288 30.300 -0.764 0.000 1.053 130 R HN 0.786 nan 8.270 nan 0.000 0.479 131 I N -0.163 120.201 120.570 -0.345 0.000 2.865 131 I HA 0.387 4.563 4.170 0.009 0.000 0.302 131 I C -0.547 175.510 176.117 -0.100 0.000 1.140 131 I CA -0.766 60.434 61.300 -0.168 0.000 1.021 131 I CB 2.852 40.775 38.000 -0.129 0.000 1.233 131 I HN 0.486 nan 8.210 nan 0.000 0.427 132 S N 2.026 117.700 115.700 -0.042 0.000 2.559 132 S HA 0.333 4.808 4.470 0.009 0.000 0.226 132 S C 0.107 174.718 174.600 0.020 0.000 1.000 132 S CA -0.234 57.971 58.200 0.008 0.000 0.948 132 S CB -0.017 63.200 63.200 0.028 0.000 0.870 132 S HN 0.623 nan 8.310 nan 0.000 0.497 133 Q N 0.003 119.804 119.800 0.002 0.000 2.472 133 Q HA 0.562 4.907 4.340 0.009 0.000 0.281 133 Q C -0.155 175.845 176.000 0.001 0.000 0.997 133 Q CA -0.065 55.745 55.803 0.011 0.000 0.828 133 Q CB 1.806 30.551 28.738 0.011 0.000 1.443 133 Q HN 0.367 nan 8.270 nan 0.000 0.390 134 G N 1.402 110.209 108.800 0.011 0.000 2.661 134 G HA2 -0.143 3.823 3.960 0.009 0.000 0.685 134 G HA3 -0.143 3.823 3.960 0.009 0.000 0.685 134 G C -0.996 173.911 174.900 0.012 0.000 1.298 134 G CA -0.803 44.301 45.100 0.006 0.000 0.855 134 G HN 0.379 nan 8.290 nan 0.000 0.560 135 E N 0.657 120.864 120.200 0.013 0.000 2.052 135 E HA 0.575 4.931 4.350 0.009 0.000 0.283 135 E C 0.939 177.545 176.600 0.011 0.000 1.071 135 E CA 0.606 57.020 56.400 0.023 0.000 0.851 135 E CB 0.757 30.474 29.700 0.028 0.000 1.066 135 E HN 1.021 nan 8.360 nan 0.000 0.396 136 A N 3.635 126.464 122.820 0.015 0.000 2.272 136 A HA 0.166 4.491 4.320 0.009 0.000 0.275 136 A C 0.896 178.485 177.584 0.009 0.000 1.096 136 A CA -0.346 51.686 52.037 -0.008 0.000 0.822 136 A CB 0.459 19.461 19.000 0.003 0.000 1.088 136 A HN 0.510 nan 8.150 nan 0.000 0.495 137 D N -0.277 120.094 120.400 -0.049 0.000 2.162 137 D HA 0.029 4.674 4.640 0.009 0.000 0.203 137 D C 0.163 176.477 176.300 0.024 0.000 0.967 137 D CA 1.496 55.453 54.000 -0.072 0.000 0.840 137 D CB 0.035 40.609 40.800 -0.376 0.000 0.972 137 D HN 0.478 nan 8.370 nan 0.000 0.482 138 I N 1.984 122.569 120.570 0.025 0.000 2.390 138 I HA 0.147 4.322 4.170 0.009 0.000 0.283 138 I C -0.340 175.888 176.117 0.186 0.000 1.016 138 I CA -0.589 60.791 61.300 0.132 0.000 1.151 138 I CB 1.223 39.283 38.000 0.100 0.000 1.293 138 I HN -0.284 nan 8.210 nan 0.000 0.458 139 N N 7.492 126.312 118.700 0.200 0.000 2.455 139 N HA 0.539 5.285 4.740 0.009 0.000 0.280 139 N C -0.668 174.999 175.510 0.261 0.000 1.055 139 N CA -0.193 52.987 53.050 0.217 0.000 0.961 139 N CB 2.279 40.899 38.487 0.221 0.000 1.121 139 N HN 0.445 nan 8.380 nan 0.000 0.476 140 I N 1.351 122.059 120.570 0.229 0.000 2.433 140 I HA 0.628 4.803 4.170 0.009 0.000 0.292 140 I C -0.162 175.980 176.117 0.042 0.000 1.001 140 I CA -0.660 60.763 61.300 0.204 0.000 1.119 140 I CB 1.807 39.918 38.000 0.185 0.000 1.289 140 I HN 0.425 nan 8.210 nan 0.000 0.438 141 A N 5.166 127.957 122.820 -0.049 0.000 2.604 141 A HA 0.777 5.102 4.320 0.009 0.000 0.295 141 A C -1.705 175.485 177.584 -0.656 0.000 1.067 141 A CA -0.464 51.338 52.037 -0.391 0.000 0.683 141 A CB 1.054 19.707 19.000 -0.578 0.000 1.281 141 A HN 0.458 nan 8.150 nan 0.000 0.407 142 F N 1.515 121.148 119.950 -0.527 0.000 2.385 142 F HA 0.665 5.195 4.527 0.007 0.000 0.360 142 F C -0.566 175.010 175.800 -0.374 0.000 1.122 142 F CA 0.084 57.882 58.000 -0.336 0.000 1.090 142 F CB 1.085 39.966 39.000 -0.199 0.000 1.150 142 F HN 0.472 nan 8.300 nan 0.000 0.472 143 Y N 0.693 121.059 120.300 0.109 0.000 2.602 143 Y HA 0.516 5.072 4.550 0.011 0.000 0.342 143 Y C -0.393 175.586 175.900 0.132 0.000 1.029 143 Y CA -1.528 56.599 58.100 0.045 0.000 1.080 143 Y CB 1.743 40.058 38.460 -0.242 0.000 1.284 143 Y HN 0.445 nan 8.280 nan 0.000 0.485 144 Q N 2.031 122.046 119.800 0.359 0.000 2.365 144 Q HA 0.551 4.896 4.340 0.009 0.000 0.269 144 Q C -0.213 175.995 176.000 0.346 0.000 1.061 144 Q CA -0.655 55.334 55.803 0.310 0.000 0.816 144 Q CB 1.134 29.997 28.738 0.209 0.000 1.325 144 Q HN 0.668 nan 8.270 nan 0.000 0.446 145 R N 1.059 121.774 120.500 0.359 0.000 3.682 145 R HA -0.225 4.120 4.340 0.009 0.000 0.519 145 R C -0.722 175.770 176.300 0.320 0.000 0.241 145 R CA 1.877 58.152 56.100 0.291 0.000 1.619 145 R CB -2.171 28.235 30.300 0.176 0.000 0.923 145 R HN 0.887 nan 8.270 nan 0.000 0.598 146 D N 3.198 123.700 120.400 0.170 0.000 2.425 146 D HA 0.080 4.726 4.640 0.009 0.000 0.247 146 D C 0.944 177.301 176.300 0.096 0.000 1.147 146 D CA 0.559 54.596 54.000 0.062 0.000 0.879 146 D CB 0.129 40.933 40.800 0.006 0.000 1.179 146 D HN 0.579 nan 8.370 nan 0.000 0.456 147 H N 0.456 119.471 119.070 -0.091 0.000 2.907 147 H HA 0.328 4.890 4.556 0.010 0.000 0.233 147 H C 0.981 176.144 175.328 -0.275 0.000 1.285 147 H CA -0.181 55.720 56.048 -0.244 0.000 0.981 147 H CB 0.058 29.578 29.762 -0.402 0.000 2.255 147 H HN 0.618 nan 8.280 nan 0.000 0.601 148 G N 2.553 111.199 108.800 -0.256 0.000 2.199 148 G HA2 -0.333 3.633 3.960 0.009 0.000 0.254 148 G HA3 -0.333 3.633 3.960 0.009 0.000 0.254 148 G C 0.391 175.193 174.900 -0.164 0.000 0.982 148 G CA 0.537 45.525 45.100 -0.186 0.000 0.632 148 G HN 0.600 nan 8.290 nan 0.000 0.529 149 D N -0.478 119.787 120.400 -0.225 0.000 2.538 149 D HA 0.317 4.962 4.640 0.009 0.000 0.231 149 D C 0.790 177.036 176.300 -0.089 0.000 1.229 149 D CA -0.117 53.831 54.000 -0.088 0.000 0.828 149 D CB -0.503 40.356 40.800 0.097 0.000 1.035 149 D HN 0.342 nan 8.370 nan 0.000 0.495 150 N N -0.704 117.907 118.700 -0.147 0.000 2.815 150 N HA -0.208 4.538 4.740 0.009 0.000 0.247 150 N C -1.132 174.301 175.510 -0.130 0.000 1.030 150 N CA 1.192 54.172 53.050 -0.116 0.000 0.881 150 N CB -1.364 37.081 38.487 -0.070 0.000 1.134 150 N HN 0.145 nan 8.380 nan 0.000 0.582 151 S N 0.682 116.271 115.700 -0.185 0.000 2.252 151 S HA 0.345 4.820 4.470 0.009 0.000 0.187 151 S C -2.629 171.876 174.600 -0.159 0.000 1.587 151 S CA -0.825 57.282 58.200 -0.155 0.000 1.215 151 S CB 1.983 65.035 63.200 -0.246 0.000 1.085 151 S HN 0.195 nan 8.310 nan 0.000 0.466 152 P HA 0.282 nan 4.420 nan 0.000 0.275 152 P C -0.536 176.776 177.300 0.021 0.000 1.228 152 P CA -0.389 62.687 63.100 -0.041 0.000 0.786 152 P CB 0.522 32.226 31.700 0.007 0.000 0.927 153 F N 1.581 121.684 119.950 0.255 0.000 2.368 153 F HA 0.150 4.682 4.527 0.009 0.000 0.308 153 F C 1.575 177.432 175.800 0.095 0.000 1.198 153 F CA 0.274 58.361 58.000 0.144 0.000 1.130 153 F CB 0.130 39.191 39.000 0.102 0.000 1.300 153 F HN 0.319 nan 8.300 nan 0.000 0.537 154 D N -1.104 119.470 120.400 0.290 0.000 2.623 154 D HA 0.390 5.035 4.640 0.009 0.000 0.252 154 D C 0.581 176.939 176.300 0.098 0.000 1.294 154 D CA 0.161 54.253 54.000 0.152 0.000 0.824 154 D CB -0.002 40.864 40.800 0.110 0.000 1.070 154 D HN 0.773 nan 8.370 nan 0.000 0.487 155 G N 0.885 109.745 108.800 0.099 0.000 2.741 155 G HA2 -0.196 3.769 3.960 0.009 0.000 0.222 155 G HA3 -0.196 3.769 3.960 0.009 0.000 0.222 155 G C -2.557 172.343 174.900 -0.001 0.000 1.364 155 G CA -0.883 44.245 45.100 0.048 0.000 0.866 155 G HN 0.242 nan 8.290 nan 0.000 0.555 156 P HA 0.093 nan 4.420 nan 0.000 0.261 156 P C 0.679 177.956 177.300 -0.039 0.000 1.173 156 P CA 1.078 64.154 63.100 -0.040 0.000 0.760 156 P CB 0.170 31.856 31.700 -0.024 0.000 0.783 157 N N 1.040 119.700 118.700 -0.066 0.000 4.875 157 N HA -0.244 4.501 4.740 0.009 0.000 0.299 157 N C 0.849 176.295 175.510 -0.106 0.000 0.905 157 N CA 1.572 54.585 53.050 -0.061 0.000 1.035 157 N CB -1.478 37.025 38.487 0.027 0.000 0.829 157 N HN 0.793 nan 8.380 nan 0.000 0.545 158 G N -0.033 108.725 108.800 -0.070 0.000 2.561 158 G HA2 -0.310 3.656 3.960 0.009 0.000 0.289 158 G HA3 -0.310 3.656 3.960 0.009 0.000 0.289 158 G C -0.116 174.735 174.900 -0.081 0.000 1.169 158 G CA 0.419 45.492 45.100 -0.046 0.000 0.980 158 G HN 0.767 nan 8.290 nan 0.000 0.550 159 I N 2.590 123.152 120.570 -0.013 0.000 2.598 159 I HA 0.158 4.334 4.170 0.009 0.000 0.284 159 I C 1.813 177.876 176.117 -0.091 0.000 1.140 159 I CA 0.421 61.739 61.300 0.030 0.000 1.420 159 I CB 0.507 38.629 38.000 0.204 0.000 1.387 159 I HN 0.470 nan 8.210 nan 0.000 0.553 160 L N 5.310 126.438 121.223 -0.158 0.000 2.408 160 L HA 0.355 4.700 4.340 0.009 0.000 0.215 160 L C 0.800 177.568 176.870 -0.169 0.000 1.081 160 L CA 0.311 54.989 54.840 -0.270 0.000 0.840 160 L CB -0.044 41.797 42.059 -0.363 0.000 1.002 160 L HN 0.806 nan 8.230 nan 0.000 0.468 161 A N -0.902 121.863 122.820 -0.093 0.000 2.452 161 A HA 0.541 4.866 4.320 0.009 0.000 0.294 161 A C -1.539 176.081 177.584 0.060 0.000 1.010 161 A CA -0.636 51.302 52.037 -0.164 0.000 0.613 161 A CB 0.725 19.393 19.000 -0.554 0.000 1.363 161 A HN 0.331 nan 8.150 nan 0.000 0.463 162 H N -1.347 117.775 119.070 0.087 0.000 3.017 162 H HA 0.887 5.448 4.556 0.009 0.000 0.346 162 H C -0.676 174.561 175.328 -0.150 0.000 1.286 162 H CA -0.706 55.317 56.048 -0.042 0.000 1.120 162 H CB 1.594 31.306 29.762 -0.083 0.000 1.860 162 H HN 1.893 nan 8.280 nan 0.000 0.542 163 A N 1.191 123.989 122.820 -0.036 0.000 2.587 163 A HA 0.608 4.933 4.320 0.009 0.000 0.293 163 A C -2.008 175.432 177.584 -0.240 0.000 1.087 163 A CA -0.763 51.257 52.037 -0.029 0.000 0.692 163 A CB 1.637 20.691 19.000 0.090 0.000 1.291 163 A HN 0.398 nan 8.150 nan 0.000 0.407 164 F N 0.816 120.723 119.950 -0.071 0.000 2.422 164 F HA 0.491 5.023 4.527 0.008 0.000 0.333 164 F C 1.055 176.828 175.800 -0.045 0.000 1.095 164 F CA -0.251 57.695 58.000 -0.089 0.000 1.038 164 F CB 1.750 40.702 39.000 -0.080 0.000 1.156 164 F HN 0.752 nan 8.300 nan 0.000 0.483 165 Q N 2.330 122.164 119.800 0.057 0.000 2.524 165 Q HA 0.307 4.652 4.340 0.009 0.000 0.246 165 Q C -2.688 173.245 176.000 -0.112 0.000 1.063 165 Q CA -1.702 54.082 55.803 -0.031 0.000 0.945 165 Q CB -0.355 28.329 28.738 -0.089 0.000 1.292 165 Q HN 0.280 nan 8.270 nan 0.000 0.518 166 P HA 0.133 nan 4.420 nan 0.000 0.264 166 P C -0.296 176.585 177.300 -0.697 0.000 1.179 166 P CA 1.142 63.664 63.100 -0.964 0.000 0.763 166 P CB 0.437 31.382 31.700 -1.258 0.000 0.806 167 G N 1.163 109.487 108.800 -0.793 0.000 2.337 167 G HA2 0.344 4.309 3.960 0.009 0.000 0.298 167 G HA3 0.344 4.309 3.960 0.009 0.000 0.298 167 G C -1.556 173.285 174.900 -0.098 0.000 1.335 167 G CA -0.765 44.140 45.100 -0.326 0.000 0.875 167 G HN 0.604 nan 8.290 nan 0.000 0.579 168 Q N -0.427 119.363 119.800 -0.017 0.000 2.222 168 Q HA 0.693 5.038 4.340 0.009 0.000 0.211 168 Q C 1.200 177.217 176.000 0.028 0.000 1.013 168 Q CA 0.589 56.426 55.803 0.057 0.000 0.993 168 Q CB 1.018 29.780 28.738 0.040 0.000 1.151 168 Q HN 2.591 nan 8.270 nan 0.000 0.544 169 G N 0.805 109.627 108.800 0.037 0.000 2.591 169 G HA2 -0.394 3.571 3.960 0.009 0.000 0.298 169 G HA3 -0.394 3.571 3.960 0.009 0.000 0.298 169 G C 0.538 175.426 174.900 -0.021 0.000 1.195 169 G CA 0.381 45.482 45.100 0.001 0.000 0.989 169 G HN 1.070 nan 8.290 nan 0.000 0.551 170 I N 3.286 123.783 120.570 -0.121 0.000 3.176 170 I HA 0.289 4.464 4.170 0.009 0.000 0.275 170 I C 1.829 177.788 176.117 -0.264 0.000 1.298 170 I CA 1.000 62.139 61.300 -0.269 0.000 1.445 170 I CB -0.812 36.853 38.000 -0.558 0.000 1.075 170 I HN 0.730 nan 8.210 nan 0.000 0.482 171 G N 0.131 108.878 108.800 -0.088 0.000 2.380 171 G HA2 0.324 4.290 3.960 0.009 0.000 0.242 171 G HA3 0.324 4.290 3.960 0.009 0.000 0.242 171 G C 1.027 176.038 174.900 0.186 0.000 1.298 171 G CA 0.235 45.347 45.100 0.020 0.000 0.878 171 G HN 0.624 nan 8.290 nan 0.000 0.542 172 G N 2.124 111.086 108.800 0.270 0.000 2.267 172 G HA2 -0.275 3.690 3.960 0.009 0.000 0.257 172 G HA3 -0.275 3.690 3.960 0.009 0.000 0.257 172 G C 0.316 175.430 174.900 0.356 0.000 0.998 172 G CA 0.461 45.843 45.100 0.470 0.000 0.620 172 G HN 0.805 nan 8.290 nan 0.000 0.529 173 D N 1.132 121.679 120.400 0.246 0.000 2.382 173 D HA 0.588 5.233 4.640 0.009 0.000 0.240 173 D C 0.534 176.923 176.300 0.149 0.000 1.146 173 D CA 1.172 55.276 54.000 0.173 0.000 0.897 173 D CB 1.268 42.104 40.800 0.059 0.000 1.197 173 D HN 0.970 nan 8.370 nan 0.000 0.432 174 A N 2.024 124.910 122.820 0.110 0.000 2.374 174 A HA 0.537 4.862 4.320 0.009 0.000 0.305 174 A C -1.162 176.455 177.584 0.054 0.000 1.053 174 A CA -0.773 51.290 52.037 0.043 0.000 0.726 174 A CB 1.041 20.157 19.000 0.193 0.000 1.229 174 A HN 0.519 nan 8.150 nan 0.000 0.431 175 H N 0.992 120.102 119.070 0.067 0.000 2.572 175 H HA 0.657 5.218 4.556 0.008 0.000 0.359 175 H C -1.499 173.645 175.328 -0.307 0.000 1.134 175 H CA -0.990 55.086 56.048 0.048 0.000 1.187 175 H CB 1.235 31.228 29.762 0.386 0.000 1.597 175 H HN 0.507 nan 8.280 nan 0.000 0.524 176 F N 0.419 120.214 119.950 -0.258 0.000 2.495 176 F HA 0.129 4.663 4.527 0.012 0.000 0.327 176 F C 0.757 176.234 175.800 -0.538 0.000 1.103 176 F CA -0.968 56.745 58.000 -0.479 0.000 0.949 176 F CB 1.254 39.706 39.000 -0.914 0.000 1.142 176 F HN 0.376 nan 8.300 nan 0.000 0.457 177 D N 2.162 122.155 120.400 -0.678 0.000 2.382 177 D HA 0.157 4.802 4.640 0.009 0.000 0.259 177 D C 0.888 177.257 176.300 0.114 0.000 1.224 177 D CA 0.267 53.808 54.000 -0.765 0.000 0.894 177 D CB 1.499 41.809 40.800 -0.816 0.000 1.127 177 D HN 0.692 nan 8.370 nan 0.000 0.487 178 A N 4.318 127.239 122.820 0.168 0.000 2.172 178 A HA -0.118 4.207 4.320 0.009 0.000 0.216 178 A C 1.673 179.369 177.584 0.186 0.000 1.154 178 A CA 0.872 53.091 52.037 0.304 0.000 0.701 178 A CB -0.141 19.001 19.000 0.238 0.000 0.789 178 A HN 0.703 nan 8.150 nan 0.000 0.465 179 E N 0.214 120.462 120.200 0.080 0.000 2.489 179 E HA 0.002 4.358 4.350 0.009 0.000 0.193 179 E C -0.148 176.406 176.600 -0.076 0.000 1.057 179 E CA -0.079 56.331 56.400 0.016 0.000 0.866 179 E CB 0.201 29.912 29.700 0.017 0.000 0.916 179 E HN 0.592 nan 8.360 nan 0.000 0.500 180 E N 0.948 121.043 120.200 -0.175 0.000 2.314 180 E HA 0.139 4.495 4.350 0.009 0.000 0.262 180 E C -0.215 176.057 176.600 -0.546 0.000 1.093 180 E CA -0.013 56.114 56.400 -0.454 0.000 0.908 180 E CB 1.156 30.314 29.700 -0.904 0.000 1.091 180 E HN -0.171 nan 8.360 nan 0.000 0.425 181 T N 1.839 116.121 114.554 -0.453 0.000 2.749 181 T HA 0.222 4.578 4.350 0.009 0.000 0.295 181 T C -0.680 173.754 174.700 -0.443 0.000 0.936 181 T CA -0.206 61.703 62.100 -0.318 0.000 1.060 181 T CB 0.019 68.762 68.868 -0.208 0.000 0.904 181 T HN 0.205 nan 8.240 nan 0.000 0.500 182 W N 2.694 124.007 121.300 0.020 0.000 2.478 182 W HA 0.523 5.190 4.660 0.012 0.000 0.318 182 W C 0.735 177.251 176.519 -0.005 0.000 1.062 182 W CA -0.793 56.571 57.345 0.031 0.000 1.210 182 W CB 1.413 30.886 29.460 0.021 0.000 1.325 182 W HN 0.673 nan 8.180 nan 0.000 0.496 183 T N -1.597 113.112 114.554 0.258 0.000 2.831 183 T HA 0.399 4.755 4.350 0.009 0.000 0.287 183 T C -0.067 174.709 174.700 0.127 0.000 1.070 183 T CA -0.998 61.173 62.100 0.118 0.000 1.010 183 T CB 1.481 70.356 68.868 0.012 0.000 1.264 183 T HN 0.593 nan 8.240 nan 0.000 0.532 184 N N -0.842 117.893 118.700 0.059 0.000 2.299 184 N HA 0.260 5.005 4.740 0.009 0.000 0.246 184 N C 0.326 175.842 175.510 0.010 0.000 1.254 184 N CA -0.609 52.473 53.050 0.054 0.000 0.879 184 N CB 0.816 39.320 38.487 0.028 0.000 1.214 184 N HN 0.829 nan 8.380 nan 0.000 0.510 185 T N -2.724 111.805 114.554 -0.041 0.000 2.768 185 T HA 0.276 4.631 4.350 0.009 0.000 0.268 185 T C 1.208 175.690 174.700 -0.364 0.000 0.969 185 T CA -0.119 61.910 62.100 -0.119 0.000 1.008 185 T CB 1.139 69.943 68.868 -0.106 0.000 1.371 185 T HN 0.042 nan 8.240 nan 0.000 0.587 186 S N -0.486 114.922 115.700 -0.487 0.000 2.562 186 S HA 0.384 4.860 4.470 0.009 0.000 0.221 186 S C 1.054 175.274 174.600 -0.633 0.000 0.975 186 S CA -0.186 57.382 58.200 -1.054 0.000 0.918 186 S CB -0.890 62.009 63.200 -0.502 0.000 0.772 186 S HN 1.086 nan 8.310 nan 0.000 0.531 187 A N 2.026 124.632 122.820 -0.356 0.000 2.407 187 A HA 0.483 4.809 4.320 0.009 0.000 0.248 187 A C 0.065 177.476 177.584 -0.288 0.000 1.082 187 A CA -0.631 51.250 52.037 -0.260 0.000 0.785 187 A CB -0.126 18.762 19.000 -0.187 0.000 1.020 187 A HN 0.384 nan 8.150 nan 0.000 0.489 188 N N 0.725 119.190 118.700 -0.392 0.000 2.440 188 N HA 0.332 5.077 4.740 0.009 0.000 0.265 188 N C -1.358 173.774 175.510 -0.631 0.000 1.239 188 N CA 0.965 53.545 53.050 -0.784 0.000 0.909 188 N CB -0.106 37.616 38.487 -1.273 0.000 1.066 188 N HN 0.520 nan 8.380 nan 0.000 0.474 189 Y N 0.227 120.354 120.300 -0.288 0.000 2.425 189 Y HA 0.288 4.843 4.550 0.008 0.000 0.344 189 Y C 0.575 176.534 175.900 0.099 0.000 0.969 189 Y CA -1.025 56.930 58.100 -0.242 0.000 1.052 189 Y CB 1.248 39.359 38.460 -0.582 0.000 1.215 189 Y HN 0.421 nan 8.280 nan 0.000 0.451 190 N N 3.427 122.361 118.700 0.390 0.000 2.431 190 N HA -0.044 4.702 4.740 0.009 0.000 0.265 190 N C 0.800 176.617 175.510 0.512 0.000 1.184 190 N CA 0.080 53.372 53.050 0.403 0.000 0.943 190 N CB 0.911 39.646 38.487 0.414 0.000 1.080 190 N HN 0.844 nan 8.380 nan 0.000 0.477 191 L N 6.831 128.319 121.223 0.441 0.000 2.012 191 L HA -0.130 4.216 4.340 0.009 0.000 0.210 191 L C 1.914 178.839 176.870 0.091 0.000 1.073 191 L CA 1.764 56.719 54.840 0.193 0.000 0.748 191 L CB -1.094 40.956 42.059 -0.015 0.000 0.891 191 L HN 0.668 nan 8.230 nan 0.000 0.431 192 F N -0.412 119.553 119.950 0.026 0.000 2.091 192 F HA -0.267 4.267 4.527 0.012 0.000 0.299 192 F C 2.125 177.938 175.800 0.021 0.000 1.103 192 F CA 2.115 60.102 58.000 -0.022 0.000 1.228 192 F CB -0.710 38.281 39.000 -0.016 0.000 0.984 192 F HN 0.185 nan 8.300 nan 0.000 0.477 193 L N 0.051 121.171 121.223 -0.171 0.000 2.017 193 L HA -0.132 4.214 4.340 0.009 0.000 0.208 193 L C 2.313 179.162 176.870 -0.035 0.000 1.073 193 L CA 1.690 56.393 54.840 -0.228 0.000 0.745 193 L CB -0.878 41.270 42.059 0.149 0.000 0.894 193 L HN 0.092 nan 8.230 nan 0.000 0.432 194 V N -0.084 119.949 119.914 0.198 0.000 2.343 194 V HA -0.287 3.839 4.120 0.009 0.000 0.247 194 V C 2.754 178.900 176.094 0.086 0.000 1.051 194 V CA 1.597 64.043 62.300 0.245 0.000 1.036 194 V CB -1.356 30.733 31.823 0.443 0.000 0.654 194 V HN 0.593 nan 8.190 nan 0.000 0.451 195 A N 0.071 122.862 122.820 -0.049 0.000 1.902 195 A HA -0.121 4.204 4.320 0.009 0.000 0.217 195 A C 2.453 179.565 177.584 -0.787 0.000 1.181 195 A CA 2.105 53.867 52.037 -0.457 0.000 0.623 195 A CB -0.829 17.779 19.000 -0.653 0.000 0.818 195 A HN 0.569 nan 8.150 nan 0.000 0.443 196 A N -0.834 121.706 122.820 -0.467 0.000 1.883 196 A HA -0.231 4.094 4.320 0.009 0.000 0.217 196 A C 2.036 179.677 177.584 0.095 0.000 1.186 196 A CA 2.236 54.147 52.037 -0.210 0.000 0.624 196 A CB -0.976 17.762 19.000 -0.436 0.000 0.822 196 A HN 0.797 nan 8.150 nan 0.000 0.444 197 H N -0.424 118.608 119.070 -0.063 0.000 2.321 197 H HA -0.095 4.467 4.556 0.008 0.000 0.300 197 H C 1.975 177.276 175.328 -0.044 0.000 1.087 197 H CA 1.893 57.953 56.048 0.021 0.000 1.319 197 H CB 0.085 29.864 29.762 0.029 0.000 1.379 197 H HN 0.384 nan 8.280 nan 0.000 0.501 198 E N -0.006 120.180 120.200 -0.022 0.000 2.106 198 E HA -0.131 4.224 4.350 0.009 0.000 0.192 198 E C 2.025 178.640 176.600 0.025 0.000 0.984 198 E CA 0.602 56.976 56.400 -0.043 0.000 0.806 198 E CB -0.350 29.194 29.700 -0.260 0.000 0.750 198 E HN 0.504 nan 8.360 nan 0.000 0.458 199 F N 0.757 120.642 119.950 -0.108 0.000 2.293 199 F HA 0.006 4.537 4.527 0.007 0.000 0.300 199 F C 2.425 178.010 175.800 -0.358 0.000 1.086 199 F CA 0.856 58.726 58.000 -0.217 0.000 1.375 199 F CB -1.374 37.385 39.000 -0.401 0.000 1.045 199 F HN 0.059 nan 8.300 nan 0.000 0.516 200 G N -0.736 107.904 108.800 -0.266 0.000 2.440 200 G HA2 -0.240 3.725 3.960 0.009 0.000 0.218 200 G HA3 -0.240 3.725 3.960 0.009 0.000 0.218 200 G C 1.626 176.317 174.900 -0.347 0.000 1.154 200 G CA 0.865 45.575 45.100 -0.651 0.000 0.767 200 G HN 0.334 nan 8.290 nan 0.000 0.552 201 H N 0.795 119.761 119.070 -0.174 0.000 2.357 201 H HA 0.024 4.586 4.556 0.009 0.000 0.301 201 H C 2.985 178.296 175.328 -0.029 0.000 1.082 201 H CA 1.327 57.298 56.048 -0.129 0.000 1.342 201 H CB -0.360 29.318 29.762 -0.140 0.000 1.389 201 H HN 0.286 nan 8.280 nan 0.000 0.511 202 S N 0.519 116.334 115.700 0.191 0.000 2.419 202 S HA -0.060 4.416 4.470 0.009 0.000 0.233 202 S C 2.256 177.083 174.600 0.380 0.000 1.016 202 S CA 0.645 59.017 58.200 0.286 0.000 0.974 202 S CB -0.103 63.295 63.200 0.331 0.000 0.786 202 S HN 0.275 nan 8.310 nan 0.000 0.492 203 L N -0.049 121.311 121.223 0.228 0.000 2.509 203 L HA 0.257 4.602 4.340 0.009 0.000 0.222 203 L C 1.674 178.688 176.870 0.240 0.000 1.123 203 L CA 0.517 55.557 54.840 0.334 0.000 0.856 203 L CB -0.062 42.052 42.059 0.093 0.000 0.985 203 L HN 0.502 nan 8.230 nan 0.000 0.456 204 G N -0.157 108.684 108.800 0.068 0.000 2.175 204 G HA2 -0.168 3.798 3.960 0.009 0.000 0.182 204 G HA3 -0.168 3.798 3.960 0.009 0.000 0.182 204 G C -0.006 174.874 174.900 -0.033 0.000 1.003 204 G CA -0.629 44.466 45.100 -0.008 0.000 0.666 204 G HN 0.081 nan 8.290 nan 0.000 0.506 205 L N 0.848 122.039 121.223 -0.054 0.000 2.357 205 L HA 0.760 5.105 4.340 0.009 0.000 0.273 205 L C 0.987 177.848 176.870 -0.015 0.000 1.080 205 L CA -0.180 54.624 54.840 -0.060 0.000 0.803 205 L CB 1.517 43.504 42.059 -0.120 0.000 1.174 205 L HN 0.328 nan 8.230 nan 0.000 0.443 206 A N 1.527 124.347 122.820 0.001 0.000 2.326 206 A HA 0.463 4.789 4.320 0.009 0.000 0.303 206 A C -0.522 177.101 177.584 0.065 0.000 1.164 206 A CA -0.495 51.553 52.037 0.019 0.000 0.929 206 A CB 0.315 19.318 19.000 0.006 0.000 1.363 206 A HN 0.781 nan 8.150 nan 0.000 0.498 207 H N -0.412 118.725 119.070 0.111 0.000 2.690 207 H HA 0.373 4.934 4.556 0.009 0.000 0.365 207 H C 0.365 175.738 175.328 0.076 0.000 1.142 207 H CA 0.700 56.804 56.048 0.094 0.000 1.417 207 H CB 0.854 30.669 29.762 0.087 0.000 1.446 207 H HN 0.586 nan 8.280 nan 0.000 0.599 208 S N 0.441 116.287 115.700 0.243 0.000 2.578 208 S HA 0.165 4.640 4.470 0.009 0.000 0.301 208 S C 0.693 175.422 174.600 0.214 0.000 1.091 208 S CA -0.777 57.539 58.200 0.193 0.000 1.032 208 S CB 1.585 64.901 63.200 0.192 0.000 1.064 208 S HN 0.626 nan 8.310 nan 0.000 0.508 209 S N 1.607 117.421 115.700 0.189 0.000 2.501 209 S HA 0.096 4.571 4.470 0.009 0.000 0.220 209 S C 0.249 175.002 174.600 0.255 0.000 0.997 209 S CA -0.072 58.258 58.200 0.217 0.000 0.919 209 S CB -0.196 63.083 63.200 0.132 0.000 0.778 209 S HN 0.810 nan 8.310 nan 0.000 0.523 210 D N 3.099 123.609 120.400 0.183 0.000 2.363 210 D HA 0.064 4.709 4.640 0.009 0.000 0.263 210 D C -1.407 174.861 176.300 -0.055 0.000 1.258 210 D CA -1.810 52.230 54.000 0.067 0.000 0.907 210 D CB 1.219 42.051 40.800 0.053 0.000 1.107 210 D HN 0.105 nan 8.370 nan 0.000 0.495 211 P HA -0.085 nan 4.420 nan 0.000 0.223 211 P C 0.939 177.938 177.300 -0.501 0.000 1.144 211 P CA 0.667 63.264 63.100 -0.838 0.000 0.783 211 P CB 0.299 31.660 31.700 -0.564 0.000 0.771 212 G N -1.037 107.622 108.800 -0.234 0.000 3.233 212 G HA2 0.396 4.362 3.960 0.009 0.000 0.234 212 G HA3 0.396 4.362 3.960 0.009 0.000 0.234 212 G C 0.497 175.351 174.900 -0.076 0.000 1.137 212 G CA 0.158 45.169 45.100 -0.148 0.000 0.763 212 G HN 0.449 nan 8.290 nan 0.000 0.549 213 A N 0.019 122.825 122.820 -0.024 0.000 2.304 213 A HA 0.591 4.916 4.320 0.009 0.000 0.301 213 A C 1.233 178.876 177.584 0.098 0.000 1.132 213 A CA -0.601 51.467 52.037 0.052 0.000 0.819 213 A CB 1.010 20.078 19.000 0.113 0.000 1.094 213 A HN 0.300 nan 8.150 nan 0.000 0.492 214 L N 1.820 123.091 121.223 0.079 0.000 2.079 214 L HA -0.097 4.248 4.340 0.009 0.000 0.210 214 L C 1.626 178.686 176.870 0.316 0.000 1.081 214 L CA 1.972 56.881 54.840 0.116 0.000 0.752 214 L CB -0.375 41.693 42.059 0.016 0.000 0.896 214 L HN 0.654 nan 8.230 nan 0.000 0.433 215 M N -0.951 118.811 119.600 0.270 0.000 2.633 215 M HA 0.041 4.527 4.480 0.009 0.000 0.226 215 M C -0.047 176.480 176.300 0.379 0.000 1.137 215 M CA -0.302 55.163 55.300 0.275 0.000 1.020 215 M CB -1.723 30.960 32.600 0.139 0.000 1.675 215 M HN 0.180 nan 8.290 nan 0.000 0.500 216 Y N 2.230 122.636 120.300 0.177 0.000 2.480 216 Y HA 0.085 4.640 4.550 0.009 0.000 0.338 216 Y C -1.419 174.468 175.900 -0.021 0.000 1.220 216 Y CA -1.201 56.932 58.100 0.056 0.000 1.430 216 Y CB 0.405 38.871 38.460 0.010 0.000 1.311 216 Y HN 0.053 nan 8.280 nan 0.000 0.575 217 P HA -0.129 nan 4.420 nan 0.000 0.216 217 P C -0.905 176.136 177.300 -0.433 0.000 1.150 217 P CA 1.712 64.311 63.100 -0.835 0.000 0.837 217 P CB 0.203 31.395 31.700 -0.846 0.000 0.786 218 N N -1.522 116.990 118.700 -0.313 0.000 2.400 218 N HA 0.192 4.937 4.740 0.009 0.000 0.288 218 N C -0.802 174.789 175.510 0.135 0.000 1.024 218 N CA -0.816 52.224 53.050 -0.016 0.000 0.894 218 N CB 0.676 39.199 38.487 0.060 0.000 1.173 218 N HN -0.046 nan 8.380 nan 0.000 0.487 219 Y N 2.448 122.746 120.300 -0.003 0.000 2.526 219 Y HA 0.290 4.845 4.550 0.008 0.000 0.330 219 Y C -0.479 175.490 175.900 0.116 0.000 1.156 219 Y CA -0.449 57.680 58.100 0.048 0.000 1.419 219 Y CB 0.408 38.912 38.460 0.072 0.000 1.250 219 Y HN 0.558 nan 8.280 nan 0.000 0.540 220 A N 7.740 130.354 122.820 -0.343 0.000 2.741 220 A HA 0.257 4.583 4.320 0.009 0.000 0.298 220 A C -1.464 175.929 177.584 -0.318 0.000 1.153 220 A CA -0.645 51.278 52.037 -0.191 0.000 0.816 220 A CB -0.646 18.329 19.000 -0.041 0.000 1.396 220 A HN 0.727 nan 8.150 nan 0.000 0.407 221 F N 1.806 121.464 119.950 -0.487 0.000 2.602 221 F HA 0.397 4.928 4.527 0.007 0.000 0.385 221 F C 0.740 176.474 175.800 -0.110 0.000 1.063 221 F CA 0.939 58.773 58.000 -0.277 0.000 1.233 221 F CB 0.473 39.421 39.000 -0.086 0.000 1.067 221 F HN 0.538 nan 8.300 nan 0.000 0.564 222 R N 4.985 125.103 120.500 -0.635 0.000 2.337 222 R HA 0.156 4.502 4.340 0.009 0.000 0.319 222 R C -0.823 175.235 176.300 -0.404 0.000 0.954 222 R CA -0.638 55.245 56.100 -0.361 0.000 0.840 222 R CB 0.840 30.984 30.300 -0.260 0.000 1.164 222 R HN 0.696 nan 8.270 nan 0.000 0.472 223 E N 2.461 122.599 120.200 -0.103 0.000 2.415 223 E HA 0.079 4.435 4.350 0.009 0.000 0.260 223 E C -0.744 175.838 176.600 -0.031 0.000 1.016 223 E CA 0.525 56.948 56.400 0.039 0.000 0.924 223 E CB 0.588 30.363 29.700 0.125 0.000 0.961 223 E HN 0.474 nan 8.360 nan 0.000 0.459 224 T N 2.019 116.558 114.554 -0.025 0.000 2.769 224 T HA 0.269 4.624 4.350 0.009 0.000 0.306 224 T C 0.037 174.556 174.700 -0.301 0.000 1.400 224 T CA -0.371 61.651 62.100 -0.131 0.000 1.007 224 T CB 1.504 70.274 68.868 -0.163 0.000 1.392 224 T HN 0.301 nan 8.240 nan 0.000 0.500 225 S N 1.090 116.566 115.700 -0.374 0.000 2.506 225 S HA 0.191 4.667 4.470 0.009 0.000 0.219 225 S C 0.572 174.767 174.600 -0.674 0.000 1.031 225 S CA -0.216 57.686 58.200 -0.496 0.000 0.911 225 S CB -0.070 62.990 63.200 -0.234 0.000 0.812 225 S HN 0.677 nan 8.310 nan 0.000 0.497 226 N N 1.355 119.758 118.700 -0.495 0.000 2.469 226 N HA 0.134 4.879 4.740 0.009 0.000 0.239 226 N C -1.269 174.067 175.510 -0.289 0.000 1.053 226 N CA -0.216 52.637 53.050 -0.328 0.000 0.937 226 N CB -0.002 38.386 38.487 -0.166 0.000 1.163 226 N HN 0.227 nan 8.380 nan 0.000 0.509 227 Y N 2.350 122.645 120.300 -0.009 0.000 2.812 227 Y HA 0.202 4.758 4.550 0.009 0.000 0.354 227 Y C 0.459 176.371 175.900 0.020 0.000 1.276 227 Y CA -0.810 57.300 58.100 0.017 0.000 1.639 227 Y CB -0.053 38.411 38.460 0.005 0.000 1.741 227 Y HN 0.451 nan 8.280 nan 0.000 0.479 228 S N 0.043 115.811 115.700 0.112 0.000 2.599 228 S HA 0.517 4.993 4.470 0.009 0.000 0.287 228 S C -0.962 173.626 174.600 -0.020 0.000 1.105 228 S CA -1.043 57.182 58.200 0.041 0.000 0.899 228 S CB 1.769 64.977 63.200 0.014 0.000 1.100 228 S HN 0.281 nan 8.310 nan 0.000 0.482 229 L N 2.215 123.386 121.223 -0.086 0.000 2.525 229 L HA 0.350 4.696 4.340 0.009 0.000 0.278 229 L C -2.285 174.526 176.870 -0.098 0.000 1.218 229 L CA -0.910 53.825 54.840 -0.174 0.000 0.878 229 L CB -0.446 41.455 42.059 -0.263 0.000 1.127 229 L HN 0.554 nan 8.230 nan 0.000 0.492 230 P HA 0.085 nan 4.420 nan 0.000 0.271 230 P C -0.035 177.251 177.300 -0.023 0.000 1.218 230 P CA -0.319 62.752 63.100 -0.049 0.000 0.780 230 P CB 0.617 32.291 31.700 -0.044 0.000 0.901 231 Q N 1.899 121.694 119.800 -0.007 0.000 2.173 231 Q HA -0.265 4.081 4.340 0.009 0.000 0.208 231 Q C 1.473 177.494 176.000 0.036 0.000 0.989 231 Q CA 2.112 57.924 55.803 0.014 0.000 0.872 231 Q CB -0.853 27.892 28.738 0.011 0.000 0.909 231 Q HN 0.497 nan 8.270 nan 0.000 0.420 232 D N -0.699 119.723 120.400 0.037 0.000 2.178 232 D HA -0.151 4.495 4.640 0.009 0.000 0.201 232 D C 0.946 177.306 176.300 0.100 0.000 0.980 232 D CA 1.426 55.464 54.000 0.063 0.000 0.842 232 D CB -0.028 40.809 40.800 0.061 0.000 0.948 232 D HN 0.335 nan 8.370 nan 0.000 0.472 233 D N -0.291 120.168 120.400 0.099 0.000 2.234 233 D HA -0.052 4.593 4.640 0.009 0.000 0.205 233 D C 2.200 178.642 176.300 0.237 0.000 0.962 233 D CA 0.371 54.483 54.000 0.186 0.000 0.855 233 D CB 0.187 41.028 40.800 0.069 0.000 0.951 233 D HN 0.397 nan 8.370 nan 0.000 0.500 234 I N 1.543 122.193 120.570 0.133 0.000 2.252 234 I HA -0.216 3.959 4.170 0.009 0.000 0.245 234 I C 1.914 178.124 176.117 0.155 0.000 1.102 234 I CA 0.973 62.360 61.300 0.145 0.000 1.385 234 I CB -0.085 37.963 38.000 0.081 0.000 1.064 234 I HN -0.169 nan 8.210 nan 0.000 0.414 235 D N 1.040 121.511 120.400 0.120 0.000 2.117 235 D HA -0.136 4.509 4.640 0.009 0.000 0.197 235 D C 2.169 178.540 176.300 0.118 0.000 0.987 235 D CA 1.621 55.682 54.000 0.101 0.000 0.829 235 D CB -0.613 40.233 40.800 0.077 0.000 0.961 235 D HN 0.391 nan 8.370 nan 0.000 0.460 236 G N 1.502 110.390 108.800 0.147 0.000 2.459 236 G HA2 -0.239 3.727 3.960 0.009 0.000 0.217 236 G HA3 -0.239 3.727 3.960 0.009 0.000 0.217 236 G C 1.576 176.571 174.900 0.157 0.000 1.183 236 G CA 0.249 45.435 45.100 0.144 0.000 0.776 236 G HN 0.204 nan 8.290 nan 0.000 0.552 237 I N 0.509 121.235 120.570 0.259 0.000 2.252 237 I HA -0.080 4.095 4.170 0.009 0.000 0.245 237 I C 2.607 178.874 176.117 0.250 0.000 1.102 237 I CA 1.260 62.739 61.300 0.298 0.000 1.385 237 I CB -0.581 37.703 38.000 0.473 0.000 1.064 237 I HN 0.206 nan 8.210 nan 0.000 0.414 238 Q N 0.528 120.448 119.800 0.201 0.000 2.170 238 Q HA -0.129 4.217 4.340 0.009 0.000 0.203 238 Q C 2.209 178.265 176.000 0.093 0.000 0.976 238 Q CA 1.647 57.540 55.803 0.151 0.000 0.858 238 Q CB -0.270 28.541 28.738 0.120 0.000 0.907 238 Q HN 0.606 nan 8.270 nan 0.000 0.433 239 A N 0.352 123.213 122.820 0.069 0.000 2.019 239 A HA -0.121 4.205 4.320 0.009 0.000 0.219 239 A C 1.991 179.553 177.584 -0.037 0.000 1.164 239 A CA 0.973 53.023 52.037 0.021 0.000 0.644 239 A CB -0.323 18.690 19.000 0.021 0.000 0.805 239 A HN 0.294 nan 8.150 nan 0.000 0.449 240 I N -3.262 117.259 120.570 -0.081 0.000 2.556 240 I HA -0.045 4.130 4.170 0.009 0.000 0.251 240 I C 1.618 177.490 176.117 -0.408 0.000 1.105 240 I CA 0.885 62.004 61.300 -0.301 0.000 1.436 240 I CB 0.007 37.717 38.000 -0.483 0.000 1.139 240 I HN 0.327 nan 8.210 nan 0.000 0.438 241 Y N 1.041 121.378 120.300 0.061 0.000 2.467 241 Y HA 0.445 5.002 4.550 0.011 0.000 0.250 241 Y C 1.279 177.211 175.900 0.054 0.000 1.155 241 Y CA 0.092 58.228 58.100 0.061 0.000 1.249 241 Y CB -0.039 38.466 38.460 0.075 0.000 1.146 241 Y HN 0.194 nan 8.280 nan 0.000 0.524 242 G N 0.000 108.894 108.800 0.156 0.000 5.446 242 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 242 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 242 G CA 0.000 45.170 45.100 0.117 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925