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 1i73_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 0.000 176.321 176.300 0.035 0.000 1.140 80 M CA 0.000 55.335 55.300 0.058 0.000 0.988 80 M CB 0.000 32.645 32.600 0.076 0.000 1.302 81 L N 2.505 123.735 121.223 0.012 0.000 2.331 81 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 81 L C 0.263 177.116 176.870 -0.028 0.000 1.022 81 L CA -1.129 53.703 54.840 -0.013 0.000 0.812 81 L CB 1.757 43.798 42.059 -0.030 0.000 1.257 81 L HN 0.611 nan 8.230 nan 0.000 0.435 82 T N 2.541 117.068 114.554 -0.044 0.000 2.940 82 T HA 0.115 4.465 4.350 -0.000 0.000 0.309 82 T C -2.290 172.373 174.700 -0.062 0.000 1.056 82 T CA -0.592 61.471 62.100 -0.061 0.000 1.137 82 T CB 0.096 68.915 68.868 -0.080 0.000 0.976 82 T HN 0.423 nan 8.240 nan 0.000 0.547 83 P HA 0.104 nan 4.420 nan 0.000 0.261 83 P C 0.961 178.224 177.300 -0.061 0.000 1.183 83 P CA 0.619 63.687 63.100 -0.054 0.000 0.761 83 P CB 0.156 31.824 31.700 -0.053 0.000 0.785 84 G N 3.535 112.301 108.800 -0.056 0.000 2.175 84 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 84 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 84 G C 0.323 175.180 174.900 -0.071 0.000 0.982 84 G CA -0.053 45.011 45.100 -0.060 0.000 0.641 84 G HN 0.584 nan 8.290 nan 0.000 0.527 85 N N -0.052 118.603 118.700 -0.075 0.000 2.689 85 N HA -0.132 4.608 4.740 -0.000 0.000 0.263 85 N C -2.038 173.405 175.510 -0.112 0.000 0.987 85 N CA 1.542 54.537 53.050 -0.091 0.000 0.782 85 N CB -1.126 37.310 38.487 -0.085 0.000 0.903 85 N HN 0.621 nan 8.380 nan 0.000 0.547 86 P HA 0.098 nan 4.420 nan 0.000 0.268 86 P C 0.092 177.283 177.300 -0.181 0.000 1.204 86 P CA 0.476 63.482 63.100 -0.157 0.000 0.768 86 P CB 0.707 32.303 31.700 -0.173 0.000 0.842 87 K N 1.401 121.688 120.400 -0.188 0.000 2.536 87 K HA 0.494 4.814 4.320 -0.000 0.000 0.269 87 K C -1.290 175.270 176.600 -0.067 0.000 0.965 87 K CA -1.028 55.185 56.287 -0.125 0.000 0.860 87 K CB 0.929 33.318 32.500 -0.185 0.000 1.423 87 K HN 0.176 nan 8.250 nan 0.000 0.438 88 W N 1.681 123.129 121.300 0.247 0.000 2.190 88 W HA 0.188 4.848 4.660 -0.000 0.000 0.330 88 W C 0.990 177.607 176.519 0.163 0.000 1.299 88 W CA -0.043 57.408 57.345 0.176 0.000 1.215 88 W CB 0.876 30.420 29.460 0.140 0.000 1.147 88 W HN 0.792 nan 8.180 nan 0.000 0.563 89 E N 0.876 121.276 120.200 0.333 0.000 2.318 89 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 89 E C 0.499 177.200 176.600 0.169 0.000 0.998 89 E CA 0.461 56.980 56.400 0.198 0.000 0.859 89 E CB 0.342 30.119 29.700 0.127 0.000 0.812 89 E HN 0.327 nan 8.360 nan 0.000 0.492 90 R N -0.653 119.953 120.500 0.178 0.000 2.787 90 R HA 0.250 4.590 4.340 -0.000 0.000 0.271 90 R C 0.688 176.988 176.300 0.001 0.000 0.993 90 R CA 0.091 56.230 56.100 0.065 0.000 0.993 90 R CB 1.369 31.676 30.300 0.013 0.000 1.155 90 R HN -0.011 nan 8.270 nan 0.000 0.486 91 T N -3.496 111.009 114.554 -0.081 0.000 3.044 91 T HA 0.082 4.432 4.350 -0.000 0.000 0.260 91 T C 0.354 174.866 174.700 -0.313 0.000 1.019 91 T CA -0.234 61.748 62.100 -0.196 0.000 0.921 91 T CB -0.089 68.698 68.868 -0.136 0.000 1.053 91 T HN 0.540 nan 8.240 nan 0.000 0.533 92 N N 1.415 119.965 118.700 -0.250 0.000 2.527 92 N HA 0.442 5.182 4.740 -0.000 0.000 0.236 92 N C -1.007 174.318 175.510 -0.308 0.000 0.999 92 N CA -0.469 52.410 53.050 -0.285 0.000 0.935 92 N CB 0.500 38.876 38.487 -0.185 0.000 1.132 92 N HN 0.286 nan 8.380 nan 0.000 0.511 93 L N 2.180 123.147 121.223 -0.426 0.000 2.331 93 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 93 L C 0.725 177.441 176.870 -0.258 0.000 1.022 93 L CA -0.827 53.766 54.840 -0.411 0.000 0.812 93 L CB 1.892 43.601 42.059 -0.582 0.000 1.257 93 L HN 0.477 nan 8.230 nan 0.000 0.435 94 T N -1.487 112.934 114.554 -0.223 0.000 2.944 94 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 94 T C -0.745 173.893 174.700 -0.103 0.000 1.010 94 T CA -0.593 61.407 62.100 -0.166 0.000 1.025 94 T CB 1.627 70.400 68.868 -0.157 0.000 1.079 94 T HN 0.499 nan 8.240 nan 0.000 0.516 95 Y N -1.144 119.026 120.300 -0.215 0.000 2.581 95 Y HA 0.810 5.360 4.550 -0.000 0.000 0.345 95 Y C -0.761 175.104 175.900 -0.057 0.000 1.036 95 Y CA -1.519 56.484 58.100 -0.161 0.000 1.042 95 Y CB 1.804 40.084 38.460 -0.301 0.000 1.289 95 Y HN 0.868 nan 8.280 nan 0.000 0.471 96 R N 3.467 124.050 120.500 0.137 0.000 2.574 96 R HA 0.535 4.875 4.340 -0.000 0.000 0.288 96 R C -1.895 174.501 176.300 0.160 0.000 1.004 96 R CA -0.823 55.315 56.100 0.063 0.000 0.895 96 R CB 1.684 32.002 30.300 0.031 0.000 1.191 96 R HN 1.000 nan 8.270 nan 0.000 0.444 97 I N 5.853 126.491 120.570 0.114 0.000 2.291 97 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 97 I C 1.500 177.553 176.117 -0.107 0.000 1.064 97 I CA -0.185 61.113 61.300 -0.004 0.000 1.269 97 I CB 1.126 39.095 38.000 -0.051 0.000 1.418 97 I HN 0.520 nan 8.210 nan 0.000 0.485 98 R N 3.775 124.230 120.500 -0.075 0.000 2.119 98 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 98 R C 0.204 176.465 176.300 -0.063 0.000 1.088 98 R CA 0.700 56.784 56.100 -0.026 0.000 0.984 98 R CB -0.131 30.192 30.300 0.039 0.000 0.884 98 R HN 0.758 nan 8.270 nan 0.000 0.447 99 N N -1.726 116.866 118.700 -0.179 0.000 3.106 99 N HA 0.144 4.883 4.740 -0.000 0.000 0.253 99 N C -1.376 173.956 175.510 -0.297 0.000 1.506 99 N CA -0.763 52.218 53.050 -0.116 0.000 0.876 99 N CB 0.640 39.155 38.487 0.047 0.000 1.452 99 N HN -0.164 nan 8.380 nan 0.000 0.542 100 Y N -1.669 118.658 120.300 0.045 0.000 2.665 100 Y HA 0.669 5.219 4.550 -0.000 0.000 0.336 100 Y C 0.250 175.814 175.900 -0.559 0.000 1.085 100 Y CA -0.871 57.114 58.100 -0.192 0.000 1.096 100 Y CB 2.018 40.401 38.460 -0.128 0.000 1.301 100 Y HN 0.630 nan 8.280 nan 0.000 0.493 101 T N 1.576 115.698 114.554 -0.720 0.000 2.824 101 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 101 T C -2.202 172.365 174.700 -0.222 0.000 0.995 101 T CA -2.323 59.412 62.100 -0.607 0.000 1.009 101 T CB 1.045 69.399 68.868 -0.856 0.000 0.955 101 T HN 0.347 nan 8.240 nan 0.000 0.452 102 P HA -0.003 nan 4.420 nan 0.000 0.237 102 P C 1.127 178.404 177.300 -0.039 0.000 1.178 102 P CA 0.538 63.605 63.100 -0.055 0.000 0.766 102 P CB 0.110 31.795 31.700 -0.025 0.000 0.876 103 Q N -1.066 118.720 119.800 -0.025 0.000 2.425 103 Q HA 0.121 4.461 4.340 -0.000 0.000 0.204 103 Q C 0.302 176.307 176.000 0.008 0.000 0.933 103 Q CA 0.483 56.290 55.803 0.007 0.000 0.939 103 Q CB 0.006 28.769 28.738 0.042 0.000 1.044 103 Q HN 0.290 nan 8.270 nan 0.000 0.513 104 L N 1.249 122.462 121.223 -0.016 0.000 2.371 104 L HA 0.373 4.713 4.340 -0.000 0.000 0.262 104 L C 0.102 176.948 176.870 -0.040 0.000 1.006 104 L CA -1.120 53.714 54.840 -0.010 0.000 0.818 104 L CB 2.196 44.260 42.059 0.008 0.000 1.354 104 L HN 0.055 nan 8.230 nan 0.000 0.415 105 S N -0.494 115.185 115.700 -0.036 0.000 2.589 105 S HA 0.112 4.582 4.470 -0.000 0.000 0.265 105 S C 0.738 175.283 174.600 -0.092 0.000 1.342 105 S CA -0.336 57.823 58.200 -0.068 0.000 1.005 105 S CB 0.932 64.101 63.200 -0.052 0.000 0.909 105 S HN 0.731 nan 8.310 nan 0.000 0.555 106 E N 1.075 121.156 120.200 -0.197 0.000 2.077 106 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 106 E C 2.398 178.945 176.600 -0.089 0.000 0.989 106 E CA 1.262 57.456 56.400 -0.342 0.000 0.800 106 E CB -0.526 28.787 29.700 -0.645 0.000 0.746 106 E HN 0.817 nan 8.360 nan 0.000 0.452 107 A N 1.426 124.209 122.820 -0.063 0.000 1.908 107 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 107 A C 1.908 179.513 177.584 0.035 0.000 1.181 107 A CA 1.662 53.700 52.037 0.002 0.000 0.627 107 A CB -0.438 18.556 19.000 -0.009 0.000 0.818 107 A HN 0.191 nan 8.150 nan 0.000 0.445 108 E N -0.546 119.667 120.200 0.021 0.000 2.106 108 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 108 E C 1.962 178.601 176.600 0.064 0.000 0.984 108 E CA 1.092 57.513 56.400 0.036 0.000 0.806 108 E CB -0.209 29.505 29.700 0.024 0.000 0.750 108 E HN 0.410 nan 8.360 nan 0.000 0.458 109 V N 1.842 121.807 119.914 0.086 0.000 2.295 109 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 109 V C 2.191 178.380 176.094 0.158 0.000 1.049 109 V CA 1.641 64.016 62.300 0.125 0.000 1.024 109 V CB -0.404 31.559 31.823 0.233 0.000 0.648 109 V HN 0.219 nan 8.190 nan 0.000 0.447 110 E N 0.157 120.484 120.200 0.212 0.000 2.085 110 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 110 E C 2.313 179.019 176.600 0.177 0.000 0.994 110 E CA 1.542 58.077 56.400 0.224 0.000 0.801 110 E CB -0.254 29.574 29.700 0.213 0.000 0.743 110 E HN 0.523 nan 8.360 nan 0.000 0.453 111 R N 1.117 121.692 120.500 0.124 0.000 2.070 111 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 111 R C 2.280 178.640 176.300 0.100 0.000 1.137 111 R CA 1.703 57.861 56.100 0.095 0.000 0.945 111 R CB -0.545 29.785 30.300 0.051 0.000 0.845 111 R HN 0.115 nan 8.270 nan 0.000 0.430 112 A N 1.198 124.077 122.820 0.098 0.000 1.892 112 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 112 A C 2.112 179.799 177.584 0.172 0.000 1.188 112 A CA 1.833 53.958 52.037 0.147 0.000 0.631 112 A CB -0.673 18.389 19.000 0.104 0.000 0.822 112 A HN 0.358 nan 8.150 nan 0.000 0.447 113 I N -0.055 120.578 120.570 0.104 0.000 2.179 113 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 113 I C 2.386 178.604 176.117 0.169 0.000 1.088 113 I CA 2.000 63.360 61.300 0.101 0.000 1.357 113 I CB -1.328 36.740 38.000 0.114 0.000 1.051 113 I HN 0.482 nan 8.210 nan 0.000 0.409 114 K N 0.984 121.519 120.400 0.226 0.000 2.032 114 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 114 K C 1.662 178.413 176.600 0.251 0.000 1.048 114 K CA 2.101 58.551 56.287 0.272 0.000 0.927 114 K CB -0.033 32.614 32.500 0.245 0.000 0.712 114 K HN 0.181 nan 8.250 nan 0.000 0.441 115 D N 0.225 120.752 120.400 0.211 0.000 2.178 115 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 115 D C 1.752 178.294 176.300 0.402 0.000 0.974 115 D CA 1.233 55.364 54.000 0.218 0.000 0.841 115 D CB -0.207 40.588 40.800 -0.008 0.000 0.953 115 D HN 0.388 nan 8.370 nan 0.000 0.478 116 A N 0.184 123.248 122.820 0.406 0.000 1.902 116 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 116 A C 1.980 179.694 177.584 0.218 0.000 1.181 116 A CA 0.988 53.145 52.037 0.200 0.000 0.623 116 A CB -0.925 18.029 19.000 -0.077 0.000 0.818 116 A HN 0.128 nan 8.150 nan 0.000 0.443 117 F N -0.117 119.933 119.950 0.166 0.000 2.134 117 F HA -0.100 4.426 4.527 -0.000 0.000 0.299 117 F C 2.332 178.217 175.800 0.141 0.000 1.097 117 F CA 1.680 59.594 58.000 -0.142 0.000 1.264 117 F CB -0.624 37.984 39.000 -0.653 0.000 1.001 117 F HN 0.324 nan 8.300 nan 0.000 0.479 118 E N 0.656 121.075 120.200 0.366 0.000 2.160 118 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 118 E C 2.106 178.857 176.600 0.252 0.000 0.991 118 E CA 1.101 57.688 56.400 0.312 0.000 0.810 118 E CB -0.450 29.387 29.700 0.228 0.000 0.742 118 E HN 0.410 nan 8.360 nan 0.000 0.466 119 L N -1.043 120.289 121.223 0.181 0.000 2.012 119 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 119 L C 2.195 179.048 176.870 -0.029 0.000 1.073 119 L CA 1.721 56.564 54.840 0.005 0.000 0.748 119 L CB -0.587 41.349 42.059 -0.204 0.000 0.891 119 L HN 0.328 nan 8.230 nan 0.000 0.431 120 W N -1.079 120.365 121.300 0.239 0.000 2.453 120 W HA -0.105 4.555 4.660 0.000 0.000 0.289 120 W C 3.015 179.702 176.519 0.279 0.000 1.215 120 W CA 0.844 58.344 57.345 0.259 0.000 1.297 120 W CB -0.445 29.197 29.460 0.303 0.000 1.113 120 W HN -0.006 nan 8.180 nan 0.000 0.551 121 S N 0.744 116.781 115.700 0.561 0.000 2.368 121 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 121 S C 1.835 176.558 174.600 0.205 0.000 1.030 121 S CA 1.814 60.226 58.200 0.355 0.000 0.999 121 S CB -0.647 62.775 63.200 0.369 0.000 0.844 121 S HN 0.121 nan 8.310 nan 0.000 0.459 122 V N -0.885 119.137 119.914 0.180 0.000 3.510 122 V HA 0.528 4.648 4.120 -0.000 0.000 0.270 122 V C 1.350 177.504 176.094 0.100 0.000 1.201 122 V CA 0.954 63.321 62.300 0.112 0.000 1.166 122 V CB -0.587 31.287 31.823 0.085 0.000 0.825 122 V HN 0.463 nan 8.190 nan 0.000 0.484 123 A N 0.146 123.049 122.820 0.139 0.000 2.538 123 A HA 0.710 5.030 4.320 -0.000 0.000 0.269 123 A C 0.816 178.503 177.584 0.172 0.000 1.231 123 A CA 0.510 52.630 52.037 0.137 0.000 0.948 123 A CB 0.043 19.124 19.000 0.135 0.000 1.110 123 A HN 0.933 nan 8.150 nan 0.000 0.529 124 S N -2.067 113.728 115.700 0.158 0.000 2.727 124 S HA 0.606 5.076 4.470 -0.000 0.000 0.278 124 S C -2.976 171.666 174.600 0.071 0.000 1.186 124 S CA -0.651 57.636 58.200 0.145 0.000 0.836 124 S CB 0.836 64.149 63.200 0.188 0.000 1.186 124 S HN -0.121 nan 8.310 nan 0.000 0.499 125 P HA 0.357 nan 4.420 nan 0.000 0.251 125 P C -0.161 177.065 177.300 -0.124 0.000 1.223 125 P CA -0.132 62.956 63.100 -0.020 0.000 0.796 125 P CB -0.143 31.563 31.700 0.009 0.000 1.068 126 L N 0.529 121.619 121.223 -0.221 0.000 2.559 126 L HA 0.020 4.360 4.340 -0.000 0.000 0.282 126 L C 0.490 177.053 176.870 -0.511 0.000 1.232 126 L CA 0.738 55.294 54.840 -0.474 0.000 0.885 126 L CB -0.211 41.480 42.059 -0.613 0.000 1.131 126 L HN -0.067 nan 8.230 nan 0.000 0.498 127 I N 3.136 123.314 120.570 -0.654 0.000 2.478 127 I HA 0.320 4.489 4.170 -0.000 0.000 0.287 127 I C -0.791 174.931 176.117 -0.657 0.000 1.042 127 I CA -0.326 60.687 61.300 -0.478 0.000 1.067 127 I CB 1.622 39.476 38.000 -0.243 0.000 1.233 127 I HN 0.261 nan 8.210 nan 0.000 0.431 128 F N 3.439 123.304 119.950 -0.140 0.000 2.420 128 F HA 0.501 5.028 4.527 -0.000 0.000 0.342 128 F C 0.514 176.244 175.800 -0.118 0.000 1.113 128 F CA -0.549 57.313 58.000 -0.229 0.000 1.059 128 F CB 1.895 40.635 39.000 -0.434 0.000 1.128 128 F HN 0.224 nan 8.300 nan 0.000 0.475 129 T N 3.762 118.305 114.554 -0.018 0.000 2.809 129 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 129 T C -0.246 174.254 174.700 -0.333 0.000 0.992 129 T CA -0.734 61.297 62.100 -0.115 0.000 0.957 129 T CB 1.038 69.830 68.868 -0.127 0.000 0.942 129 T HN 0.500 nan 8.240 nan 0.000 0.439 130 R N 3.843 124.042 120.500 -0.502 0.000 2.438 130 R HA 0.551 4.890 4.340 -0.000 0.000 0.287 130 R C -0.139 175.910 176.300 -0.417 0.000 1.077 130 R CA -0.326 55.260 56.100 -0.856 0.000 1.034 130 R CB 0.273 30.142 30.300 -0.719 0.000 0.993 130 R HN 0.747 nan 8.270 nan 0.000 0.459 131 I N 0.364 120.709 120.570 -0.375 0.000 2.785 131 I HA 0.360 4.530 4.170 -0.000 0.000 0.302 131 I C -0.146 175.893 176.117 -0.130 0.000 1.069 131 I CA -0.753 60.433 61.300 -0.190 0.000 1.045 131 I CB 2.715 40.633 38.000 -0.135 0.000 1.236 131 I HN 0.489 nan 8.210 nan 0.000 0.429 132 S N 1.756 117.416 115.700 -0.067 0.000 2.486 132 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 132 S C 0.427 175.029 174.600 0.003 0.000 1.011 132 S CA 0.168 58.357 58.200 -0.018 0.000 0.921 132 S CB -0.062 63.138 63.200 0.001 0.000 0.785 132 S HN 0.647 nan 8.310 nan 0.000 0.517 133 Q N -1.079 118.717 119.800 -0.007 0.000 2.590 133 Q HA 0.545 4.885 4.340 -0.000 0.000 0.295 133 Q C 0.091 176.091 176.000 -0.001 0.000 0.973 133 Q CA -0.022 55.785 55.803 0.007 0.000 0.768 133 Q CB 1.440 30.186 28.738 0.013 0.000 1.479 133 Q HN 0.354 nan 8.270 nan 0.000 0.419 134 G N 1.178 109.984 108.800 0.011 0.000 2.681 134 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 134 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 134 G C -1.081 173.828 174.900 0.014 0.000 1.353 134 G CA -0.556 44.550 45.100 0.009 0.000 0.872 134 G HN 0.434 nan 8.290 nan 0.000 0.557 135 E N 0.523 120.730 120.200 0.012 0.000 2.130 135 E HA 0.608 4.958 4.350 -0.000 0.000 0.284 135 E C 0.576 177.182 176.600 0.009 0.000 1.018 135 E CA 0.286 56.699 56.400 0.021 0.000 0.817 135 E CB 1.205 30.920 29.700 0.025 0.000 1.078 135 E HN 1.194 nan 8.360 nan 0.000 0.396 136 A N 3.058 125.888 122.820 0.017 0.000 2.320 136 A HA 0.327 4.647 4.320 -0.000 0.000 0.334 136 A C 0.713 178.309 177.584 0.020 0.000 1.147 136 A CA -0.666 51.368 52.037 -0.005 0.000 0.820 136 A CB 0.742 19.740 19.000 -0.003 0.000 1.218 136 A HN 0.439 nan 8.150 nan 0.000 0.482 137 D N 0.409 120.793 120.400 -0.027 0.000 2.126 137 D HA -0.147 4.493 4.640 -0.000 0.000 0.190 137 D C 0.288 176.633 176.300 0.074 0.000 1.001 137 D CA 1.967 55.944 54.000 -0.038 0.000 0.841 137 D CB -0.089 40.488 40.800 -0.372 0.000 0.949 137 D HN 0.530 nan 8.370 nan 0.000 0.446 138 I N 1.731 122.333 120.570 0.053 0.000 2.390 138 I HA 0.123 4.293 4.170 -0.000 0.000 0.283 138 I C -0.235 176.005 176.117 0.206 0.000 1.016 138 I CA -0.551 60.849 61.300 0.166 0.000 1.151 138 I CB 1.176 39.256 38.000 0.133 0.000 1.293 138 I HN -0.213 nan 8.210 nan 0.000 0.458 139 N N 7.069 125.903 118.700 0.223 0.000 2.514 139 N HA 0.501 5.241 4.740 -0.000 0.000 0.277 139 N C -0.662 175.022 175.510 0.291 0.000 1.126 139 N CA -0.087 53.103 53.050 0.233 0.000 0.978 139 N CB 2.174 40.803 38.487 0.236 0.000 1.106 139 N HN 0.408 nan 8.380 nan 0.000 0.461 140 I N 1.373 122.090 120.570 0.245 0.000 2.436 140 I HA 0.557 4.726 4.170 -0.000 0.000 0.289 140 I C -0.287 175.842 176.117 0.019 0.000 1.010 140 I CA -0.433 60.997 61.300 0.218 0.000 1.098 140 I CB 1.798 39.924 38.000 0.210 0.000 1.266 140 I HN 0.467 nan 8.210 nan 0.000 0.434 141 A N 5.251 128.021 122.820 -0.084 0.000 2.606 141 A HA 0.815 5.135 4.320 -0.000 0.000 0.293 141 A C -1.669 175.502 177.584 -0.689 0.000 1.082 141 A CA -0.472 51.303 52.037 -0.438 0.000 0.685 141 A CB 0.977 19.575 19.000 -0.669 0.000 1.284 141 A HN 0.423 nan 8.150 nan 0.000 0.408 142 F N 1.232 120.884 119.950 -0.496 0.000 2.404 142 F HA 0.679 5.205 4.527 -0.000 0.000 0.354 142 F C -0.574 174.997 175.800 -0.381 0.000 1.122 142 F CA 0.133 57.947 58.000 -0.310 0.000 1.080 142 F CB 1.185 40.083 39.000 -0.170 0.000 1.131 142 F HN 0.459 nan 8.300 nan 0.000 0.471 143 Y N 0.601 120.988 120.300 0.145 0.000 2.581 143 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 143 Y C -0.438 175.573 175.900 0.185 0.000 1.036 143 Y CA -1.548 56.599 58.100 0.079 0.000 1.042 143 Y CB 1.778 40.106 38.460 -0.221 0.000 1.289 143 Y HN 0.424 nan 8.280 nan 0.000 0.471 144 Q N 1.966 121.999 119.800 0.387 0.000 2.309 144 Q HA 0.524 4.864 4.340 -0.000 0.000 0.264 144 Q C -0.295 175.918 176.000 0.354 0.000 1.008 144 Q CA -0.942 55.055 55.803 0.324 0.000 0.853 144 Q CB 1.830 30.701 28.738 0.221 0.000 1.314 144 Q HN 0.572 nan 8.270 nan 0.000 0.448 145 R N 0.338 121.055 120.500 0.362 0.000 3.772 145 R HA -0.214 4.126 4.340 -0.000 0.000 0.480 145 R C -0.539 175.933 176.300 0.288 0.000 0.241 145 R CA 1.419 57.688 56.100 0.282 0.000 1.508 145 R CB -1.965 28.439 30.300 0.173 0.000 0.956 145 R HN 0.789 nan 8.270 nan 0.000 0.583 146 D N 3.281 123.769 120.400 0.145 0.000 2.383 146 D HA 0.117 4.756 4.640 -0.000 0.000 0.252 146 D C 0.989 177.318 176.300 0.049 0.000 1.166 146 D CA 0.566 54.583 54.000 0.029 0.000 0.879 146 D CB 0.092 40.889 40.800 -0.006 0.000 1.164 146 D HN 0.609 nan 8.370 nan 0.000 0.462 147 H N 0.417 119.422 119.070 -0.109 0.000 3.038 147 H HA 0.330 4.886 4.556 -0.000 0.000 0.238 147 H C 0.857 176.008 175.328 -0.294 0.000 1.246 147 H CA -0.170 55.712 56.048 -0.276 0.000 0.966 147 H CB -0.042 29.464 29.762 -0.427 0.000 2.394 147 H HN 0.591 nan 8.280 nan 0.000 0.633 148 G N 2.562 111.189 108.800 -0.289 0.000 2.175 148 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 148 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 148 G C 0.358 175.158 174.900 -0.167 0.000 0.982 148 G CA 0.508 45.493 45.100 -0.192 0.000 0.641 148 G HN 0.596 nan 8.290 nan 0.000 0.527 149 D N -0.612 119.651 120.400 -0.229 0.000 2.469 149 D HA 0.260 4.900 4.640 -0.000 0.000 0.215 149 D C 0.866 177.116 176.300 -0.083 0.000 1.154 149 D CA -0.011 53.937 54.000 -0.087 0.000 0.832 149 D CB -0.430 40.439 40.800 0.115 0.000 1.008 149 D HN 0.271 nan 8.370 nan 0.000 0.506 150 N N -0.611 118.001 118.700 -0.146 0.000 2.753 150 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 150 N C -1.148 174.293 175.510 -0.114 0.000 1.097 150 N CA 0.997 53.980 53.050 -0.112 0.000 0.786 150 N CB -1.486 36.960 38.487 -0.069 0.000 1.137 150 N HN 0.143 nan 8.380 nan 0.000 0.566 151 S N 0.772 116.377 115.700 -0.158 0.000 2.406 151 S HA 0.351 4.821 4.470 -0.000 0.000 0.224 151 S C -2.529 172.005 174.600 -0.110 0.000 1.426 151 S CA -0.858 57.266 58.200 -0.126 0.000 1.179 151 S CB 1.774 64.835 63.200 -0.232 0.000 1.042 151 S HN 0.173 nan 8.310 nan 0.000 0.479 152 P HA 0.253 nan 4.420 nan 0.000 0.275 152 P C -0.410 176.929 177.300 0.064 0.000 1.228 152 P CA -0.414 62.666 63.100 -0.033 0.000 0.786 152 P CB 0.445 32.152 31.700 0.013 0.000 0.927 153 F N 1.543 121.662 119.950 0.281 0.000 2.390 153 F HA 0.145 4.672 4.527 -0.000 0.000 0.307 153 F C 1.656 177.521 175.800 0.107 0.000 1.227 153 F CA 0.174 58.272 58.000 0.163 0.000 1.179 153 F CB 0.055 39.129 39.000 0.122 0.000 1.280 153 F HN 0.346 nan 8.300 nan 0.000 0.548 154 D N -1.326 119.256 120.400 0.304 0.000 2.563 154 D HA 0.340 4.980 4.640 -0.000 0.000 0.237 154 D C 0.679 177.037 176.300 0.098 0.000 1.282 154 D CA 0.395 54.490 54.000 0.159 0.000 0.816 154 D CB 0.050 40.923 40.800 0.123 0.000 1.066 154 D HN 0.773 nan 8.370 nan 0.000 0.501 155 G N 1.014 109.872 108.800 0.096 0.000 2.725 155 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.220 155 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.220 155 G C -2.700 172.196 174.900 -0.007 0.000 1.357 155 G CA -0.787 44.341 45.100 0.046 0.000 0.866 155 G HN 0.202 nan 8.290 nan 0.000 0.548 156 P HA 0.171 nan 4.420 nan 0.000 0.266 156 P C 0.654 177.926 177.300 -0.048 0.000 1.195 156 P CA 0.796 63.865 63.100 -0.051 0.000 0.768 156 P CB 0.286 31.965 31.700 -0.034 0.000 0.838 157 N N 0.681 119.337 118.700 -0.073 0.000 6.506 157 N HA -0.231 4.509 4.740 -0.000 0.000 0.396 157 N C 0.823 176.267 175.510 -0.110 0.000 0.931 157 N CA 1.583 54.597 53.050 -0.060 0.000 1.204 157 N CB -1.467 37.036 38.487 0.026 0.000 0.829 157 N HN 0.799 nan 8.380 nan 0.000 0.351 158 G N -0.054 108.701 108.800 -0.076 0.000 2.561 158 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.289 158 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.289 158 G C 0.094 174.933 174.900 -0.102 0.000 1.169 158 G CA 0.504 45.570 45.100 -0.057 0.000 0.980 158 G HN 0.857 nan 8.290 nan 0.000 0.550 159 I N 2.275 122.823 120.570 -0.036 0.000 2.598 159 I HA 0.192 4.361 4.170 -0.000 0.000 0.284 159 I C 1.651 177.672 176.117 -0.159 0.000 1.140 159 I CA -0.029 61.264 61.300 -0.012 0.000 1.420 159 I CB 0.738 38.841 38.000 0.172 0.000 1.387 159 I HN 0.416 nan 8.210 nan 0.000 0.553 160 L N 6.086 127.170 121.223 -0.232 0.000 2.408 160 L HA 0.452 4.792 4.340 -0.000 0.000 0.215 160 L C 0.782 177.482 176.870 -0.283 0.000 1.081 160 L CA 0.162 54.794 54.840 -0.347 0.000 0.840 160 L CB -0.087 41.722 42.059 -0.417 0.000 1.002 160 L HN 0.794 nan 8.230 nan 0.000 0.468 161 A N -0.784 121.903 122.820 -0.222 0.000 2.544 161 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 161 A C -1.507 176.099 177.584 0.037 0.000 1.055 161 A CA -0.591 51.278 52.037 -0.280 0.000 0.651 161 A CB 0.921 19.601 19.000 -0.534 0.000 1.296 161 A HN 0.333 nan 8.150 nan 0.000 0.431 162 H N -1.169 117.931 119.070 0.050 0.000 3.017 162 H HA 0.882 5.438 4.556 -0.000 0.000 0.346 162 H C -0.764 174.450 175.328 -0.189 0.000 1.286 162 H CA -0.730 55.287 56.048 -0.052 0.000 1.120 162 H CB 1.662 31.386 29.762 -0.063 0.000 1.860 162 H HN 1.806 nan 8.280 nan 0.000 0.542 163 A N 1.377 124.155 122.820 -0.070 0.000 2.549 163 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 163 A C -1.973 175.441 177.584 -0.284 0.000 1.061 163 A CA -0.749 51.241 52.037 -0.077 0.000 0.690 163 A CB 1.510 20.565 19.000 0.092 0.000 1.287 163 A HN 0.413 nan 8.150 nan 0.000 0.402 164 F N 1.553 121.464 119.950 -0.066 0.000 2.399 164 F HA 0.441 4.968 4.527 -0.000 0.000 0.334 164 F C 1.304 177.073 175.800 -0.052 0.000 1.097 164 F CA -0.117 57.826 58.000 -0.095 0.000 1.076 164 F CB 1.502 40.446 39.000 -0.094 0.000 1.162 164 F HN 0.736 nan 8.300 nan 0.000 0.495 165 Q N 2.800 122.627 119.800 0.045 0.000 2.474 165 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 165 Q C -2.646 173.279 176.000 -0.125 0.000 1.048 165 Q CA -1.789 53.989 55.803 -0.041 0.000 0.922 165 Q CB -0.217 28.464 28.738 -0.095 0.000 1.288 165 Q HN 0.258 nan 8.270 nan 0.000 0.484 166 P HA 0.116 nan 4.420 nan 0.000 0.264 166 P C -0.428 176.451 177.300 -0.702 0.000 1.183 166 P CA 0.832 63.383 63.100 -0.914 0.000 0.763 166 P CB 0.428 31.392 31.700 -1.226 0.000 0.807 167 G N 1.231 109.563 108.800 -0.779 0.000 2.316 167 G HA2 0.214 4.174 3.960 -0.000 0.000 0.296 167 G HA3 0.214 4.174 3.960 -0.000 0.000 0.296 167 G C -1.715 173.100 174.900 -0.142 0.000 1.399 167 G CA -0.675 44.217 45.100 -0.347 0.000 0.833 167 G HN 0.300 nan 8.290 nan 0.000 0.565 168 Q N -0.323 119.453 119.800 -0.041 0.000 2.396 168 Q HA 0.588 4.928 4.340 -0.000 0.000 0.221 168 Q C 1.290 177.303 176.000 0.021 0.000 1.025 168 Q CA 0.738 56.567 55.803 0.043 0.000 0.946 168 Q CB 0.928 29.684 28.738 0.030 0.000 1.224 168 Q HN 2.118 nan 8.270 nan 0.000 0.539 169 G N 1.053 109.879 108.800 0.043 0.000 2.591 169 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.298 169 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.298 169 G C 0.775 175.668 174.900 -0.012 0.000 1.195 169 G CA 0.390 45.494 45.100 0.006 0.000 0.989 169 G HN 0.612 nan 8.290 nan 0.000 0.551 170 I N 3.556 124.054 120.570 -0.121 0.000 2.700 170 I HA 0.232 4.402 4.170 -0.000 0.000 0.261 170 I C 2.053 178.035 176.117 -0.225 0.000 1.219 170 I CA 1.655 62.787 61.300 -0.279 0.000 1.463 170 I CB -0.732 36.893 38.000 -0.626 0.000 1.092 170 I HN 0.891 nan 8.210 nan 0.000 0.452 171 G N -0.258 108.495 108.800 -0.079 0.000 2.353 171 G HA2 0.346 4.306 3.960 -0.000 0.000 0.239 171 G HA3 0.346 4.306 3.960 -0.000 0.000 0.239 171 G C 1.069 176.091 174.900 0.204 0.000 1.295 171 G CA 0.092 45.205 45.100 0.021 0.000 0.884 171 G HN 0.763 nan 8.290 nan 0.000 0.537 172 G N 2.034 111.003 108.800 0.282 0.000 2.284 172 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.247 172 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.247 172 G C 0.315 175.447 174.900 0.387 0.000 1.012 172 G CA 0.511 45.914 45.100 0.505 0.000 0.618 172 G HN 0.814 nan 8.290 nan 0.000 0.521 173 D N 1.167 121.754 120.400 0.311 0.000 2.362 173 D HA 0.619 5.259 4.640 -0.000 0.000 0.242 173 D C 0.481 176.932 176.300 0.252 0.000 1.132 173 D CA 1.071 55.234 54.000 0.272 0.000 0.907 173 D CB 1.341 42.256 40.800 0.192 0.000 1.195 173 D HN 0.928 nan 8.370 nan 0.000 0.429 174 A N 1.992 124.959 122.820 0.246 0.000 2.335 174 A HA 0.507 4.827 4.320 -0.000 0.000 0.304 174 A C -1.095 176.591 177.584 0.169 0.000 1.118 174 A CA -0.637 51.490 52.037 0.151 0.000 0.757 174 A CB 0.598 19.792 19.000 0.324 0.000 1.188 174 A HN 0.677 nan 8.150 nan 0.000 0.460 175 H N 0.772 119.833 119.070 -0.014 0.000 2.524 175 H HA 0.631 5.187 4.556 -0.000 0.000 0.353 175 H C -1.486 173.570 175.328 -0.453 0.000 1.136 175 H CA -0.559 55.472 56.048 -0.028 0.000 1.193 175 H CB 1.904 31.834 29.762 0.281 0.000 1.558 175 H HN 0.571 nan 8.280 nan 0.000 0.515 176 F N 0.537 120.348 119.950 -0.232 0.000 2.532 176 F HA 0.111 4.637 4.527 -0.000 0.000 0.321 176 F C 0.297 175.833 175.800 -0.441 0.000 1.089 176 F CA -1.088 56.641 58.000 -0.451 0.000 0.926 176 F CB 1.310 39.757 39.000 -0.922 0.000 1.168 176 F HN 0.503 nan 8.300 nan 0.000 0.459 177 D N 2.123 122.201 120.400 -0.537 0.000 2.346 177 D HA 0.194 4.834 4.640 -0.000 0.000 0.260 177 D C 0.962 177.389 176.300 0.211 0.000 1.252 177 D CA 0.254 53.907 54.000 -0.578 0.000 0.895 177 D CB 1.425 41.740 40.800 -0.808 0.000 1.097 177 D HN 0.679 nan 8.370 nan 0.000 0.489 178 A N 4.327 127.297 122.820 0.250 0.000 2.125 178 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 178 A C 1.676 179.395 177.584 0.225 0.000 1.156 178 A CA 1.022 53.270 52.037 0.352 0.000 0.671 178 A CB -0.176 18.987 19.000 0.272 0.000 0.794 178 A HN 0.698 nan 8.150 nan 0.000 0.459 179 E N 0.195 120.461 120.200 0.110 0.000 2.489 179 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 179 E C -0.190 176.366 176.600 -0.074 0.000 1.057 179 E CA -0.172 56.246 56.400 0.030 0.000 0.866 179 E CB 0.183 29.900 29.700 0.028 0.000 0.916 179 E HN 0.542 nan 8.360 nan 0.000 0.500 180 E N 0.948 121.034 120.200 -0.190 0.000 2.371 180 E HA 0.099 4.449 4.350 -0.000 0.000 0.257 180 E C -0.168 176.151 176.600 -0.468 0.000 1.134 180 E CA 0.016 56.127 56.400 -0.483 0.000 0.919 180 E CB 0.784 29.805 29.700 -1.132 0.000 1.025 180 E HN -0.175 nan 8.360 nan 0.000 0.438 181 T N 2.082 116.403 114.554 -0.388 0.000 2.727 181 T HA 0.179 4.529 4.350 -0.000 0.000 0.295 181 T C -0.479 174.016 174.700 -0.340 0.000 0.915 181 T CA -0.179 61.762 62.100 -0.265 0.000 1.066 181 T CB -0.188 68.567 68.868 -0.189 0.000 0.891 181 T HN 0.182 nan 8.240 nan 0.000 0.516 182 W N 2.829 124.146 121.300 0.027 0.000 2.390 182 W HA 0.498 5.158 4.660 -0.000 0.000 0.312 182 W C 0.927 177.457 176.519 0.019 0.000 1.123 182 W CA -0.789 56.584 57.345 0.048 0.000 1.202 182 W CB 1.172 30.654 29.460 0.036 0.000 1.251 182 W HN 0.612 nan 8.180 nan 0.000 0.511 183 T N -1.365 113.371 114.554 0.303 0.000 2.831 183 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 183 T C -0.079 174.739 174.700 0.196 0.000 1.070 183 T CA -1.059 61.144 62.100 0.171 0.000 1.010 183 T CB 1.428 70.340 68.868 0.073 0.000 1.264 183 T HN 0.589 nan 8.240 nan 0.000 0.532 184 N N -0.410 118.369 118.700 0.133 0.000 2.416 184 N HA 0.279 5.019 4.740 -0.000 0.000 0.267 184 N C 0.104 175.683 175.510 0.114 0.000 1.294 184 N CA -0.735 52.397 53.050 0.137 0.000 0.891 184 N CB 0.736 39.279 38.487 0.094 0.000 1.238 184 N HN 0.821 nan 8.380 nan 0.000 0.508 185 T N -3.269 111.336 114.554 0.086 0.000 2.724 185 T HA 0.270 4.619 4.350 -0.000 0.000 0.274 185 T C 1.266 175.864 174.700 -0.171 0.000 0.984 185 T CA -0.195 61.898 62.100 -0.010 0.000 1.024 185 T CB 1.174 70.006 68.868 -0.059 0.000 1.320 185 T HN 0.036 nan 8.240 nan 0.000 0.555 186 S N -0.210 115.183 115.700 -0.513 0.000 2.481 186 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 186 S C 1.202 175.406 174.600 -0.659 0.000 0.996 186 S CA -0.019 57.427 58.200 -1.257 0.000 0.942 186 S CB -1.013 61.585 63.200 -1.003 0.000 0.768 186 S HN 1.156 nan 8.310 nan 0.000 0.520 187 A N 2.541 125.160 122.820 -0.335 0.000 2.511 187 A HA 0.356 4.675 4.320 -0.000 0.000 0.242 187 A C 0.149 177.596 177.584 -0.229 0.000 1.069 187 A CA -0.561 51.334 52.037 -0.237 0.000 0.763 187 A CB -0.135 18.758 19.000 -0.178 0.000 1.001 187 A HN 0.443 nan 8.150 nan 0.000 0.498 188 N N 0.929 119.415 118.700 -0.357 0.000 2.454 188 N HA 0.193 4.932 4.740 -0.000 0.000 0.260 188 N C -1.254 173.856 175.510 -0.667 0.000 1.218 188 N CA 0.982 53.587 53.050 -0.740 0.000 0.904 188 N CB -0.035 37.587 38.487 -1.441 0.000 1.065 188 N HN 0.544 nan 8.380 nan 0.000 0.462 189 Y N 0.293 120.417 120.300 -0.294 0.000 2.331 189 Y HA 0.216 4.766 4.550 -0.000 0.000 0.334 189 Y C 0.784 176.750 175.900 0.109 0.000 0.960 189 Y CA -0.940 56.965 58.100 -0.325 0.000 1.130 189 Y CB 1.107 39.150 38.460 -0.695 0.000 1.164 189 Y HN 0.416 nan 8.280 nan 0.000 0.458 190 N N 3.825 122.800 118.700 0.459 0.000 2.438 190 N HA -0.060 4.680 4.740 -0.000 0.000 0.267 190 N C 0.782 176.600 175.510 0.515 0.000 1.222 190 N CA 0.110 53.456 53.050 0.492 0.000 0.930 190 N CB 0.866 39.699 38.487 0.578 0.000 1.083 190 N HN 0.830 nan 8.380 nan 0.000 0.476 191 L N 6.841 128.339 121.223 0.458 0.000 2.046 191 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 191 L C 1.900 178.822 176.870 0.086 0.000 1.077 191 L CA 1.670 56.657 54.840 0.245 0.000 0.747 191 L CB -1.041 41.047 42.059 0.048 0.000 0.896 191 L HN 0.653 nan 8.230 nan 0.000 0.432 192 F N -0.232 119.728 119.950 0.016 0.000 2.091 192 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 192 F C 1.990 177.736 175.800 -0.090 0.000 1.103 192 F CA 2.021 59.982 58.000 -0.064 0.000 1.228 192 F CB -0.537 38.432 39.000 -0.050 0.000 0.984 192 F HN 0.091 nan 8.300 nan 0.000 0.477 193 L N -0.459 120.556 121.223 -0.347 0.000 2.017 193 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 193 L C 2.437 179.196 176.870 -0.186 0.000 1.073 193 L CA 1.195 55.763 54.840 -0.454 0.000 0.745 193 L CB -0.872 41.091 42.059 -0.160 0.000 0.894 193 L HN 0.061 nan 8.230 nan 0.000 0.432 194 V N 0.017 119.985 119.914 0.091 0.000 2.295 194 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 194 V C 2.747 178.851 176.094 0.017 0.000 1.049 194 V CA 1.790 64.188 62.300 0.163 0.000 1.024 194 V CB -0.935 31.118 31.823 0.384 0.000 0.648 194 V HN 0.476 nan 8.190 nan 0.000 0.447 195 A N 0.078 122.830 122.820 -0.113 0.000 1.902 195 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 195 A C 2.443 179.551 177.584 -0.794 0.000 1.181 195 A CA 2.118 53.862 52.037 -0.490 0.000 0.623 195 A CB -0.814 17.766 19.000 -0.700 0.000 0.818 195 A HN 0.576 nan 8.150 nan 0.000 0.443 196 A N -0.762 121.750 122.820 -0.513 0.000 1.908 196 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 196 A C 2.007 179.650 177.584 0.098 0.000 1.181 196 A CA 2.201 54.092 52.037 -0.243 0.000 0.627 196 A CB -0.973 17.713 19.000 -0.523 0.000 0.818 196 A HN 0.828 nan 8.150 nan 0.000 0.445 197 H N -0.360 118.654 119.070 -0.093 0.000 2.290 197 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 197 H C 2.015 177.273 175.328 -0.117 0.000 1.087 197 H CA 1.951 57.988 56.048 -0.018 0.000 1.291 197 H CB 0.043 29.795 29.762 -0.017 0.000 1.369 197 H HN 0.382 nan 8.280 nan 0.000 0.492 198 E N 0.205 120.384 120.200 -0.035 0.000 2.085 198 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 198 E C 2.093 178.673 176.600 -0.033 0.000 0.994 198 E CA 0.779 57.143 56.400 -0.061 0.000 0.801 198 E CB -0.428 29.146 29.700 -0.211 0.000 0.743 198 E HN 0.526 nan 8.360 nan 0.000 0.453 199 F N 0.777 120.651 119.950 -0.127 0.000 2.269 199 F HA 0.008 4.535 4.527 -0.000 0.000 0.301 199 F C 2.425 177.932 175.800 -0.489 0.000 1.082 199 F CA 0.766 58.610 58.000 -0.261 0.000 1.360 199 F CB -1.429 37.325 39.000 -0.409 0.000 1.041 199 F HN 0.056 nan 8.300 nan 0.000 0.512 200 G N -0.375 108.172 108.800 -0.422 0.000 2.446 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 200 G C 1.621 176.282 174.900 -0.398 0.000 1.168 200 G CA 1.008 45.628 45.100 -0.800 0.000 0.771 200 G HN 0.331 nan 8.290 nan 0.000 0.551 201 H N 0.884 119.825 119.070 -0.215 0.000 2.321 201 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 201 H C 3.043 178.343 175.328 -0.047 0.000 1.087 201 H CA 1.374 57.331 56.048 -0.150 0.000 1.319 201 H CB -0.646 29.023 29.762 -0.156 0.000 1.379 201 H HN 0.276 nan 8.280 nan 0.000 0.501 202 S N 0.539 116.342 115.700 0.171 0.000 2.402 202 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 202 S C 2.198 177.015 174.600 0.361 0.000 1.030 202 S CA 0.852 59.217 58.200 0.274 0.000 1.003 202 S CB -0.185 63.214 63.200 0.332 0.000 0.813 202 S HN 0.291 nan 8.310 nan 0.000 0.477 203 L N -0.221 121.129 121.223 0.211 0.000 2.567 203 L HA 0.287 4.627 4.340 -0.000 0.000 0.225 203 L C 1.595 178.611 176.870 0.243 0.000 1.119 203 L CA 0.431 55.465 54.840 0.323 0.000 0.871 203 L CB -0.004 42.117 42.059 0.103 0.000 1.036 203 L HN 0.489 nan 8.230 nan 0.000 0.459 204 G N -0.473 108.370 108.800 0.072 0.000 2.159 204 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.170 204 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.170 204 G C -0.090 174.799 174.900 -0.018 0.000 1.007 204 G CA -0.697 44.404 45.100 0.001 0.000 0.672 204 G HN -0.012 nan 8.290 nan 0.000 0.507 205 L N 1.055 122.259 121.223 -0.031 0.000 2.375 205 L HA 0.830 5.170 4.340 -0.000 0.000 0.271 205 L C 1.059 177.952 176.870 0.038 0.000 1.107 205 L CA 0.333 55.156 54.840 -0.027 0.000 0.806 205 L CB 0.938 42.943 42.059 -0.091 0.000 1.146 205 L HN 0.423 nan 8.230 nan 0.000 0.447 206 A N 2.445 125.280 122.820 0.025 0.000 2.247 206 A HA 0.455 4.775 4.320 -0.000 0.000 0.313 206 A C -0.182 177.448 177.584 0.076 0.000 1.109 206 A CA -0.471 51.575 52.037 0.015 0.000 0.890 206 A CB 0.129 19.119 19.000 -0.018 0.000 1.239 206 A HN 0.791 nan 8.150 nan 0.000 0.506 207 H N -0.276 118.883 119.070 0.147 0.000 2.790 207 H HA 0.320 4.876 4.556 -0.000 0.000 0.358 207 H C 0.360 175.738 175.328 0.085 0.000 1.103 207 H CA 0.679 56.798 56.048 0.118 0.000 1.426 207 H CB 0.768 30.584 29.762 0.091 0.000 1.424 207 H HN 0.546 nan 8.280 nan 0.000 0.599 208 S N 0.678 116.531 115.700 0.256 0.000 2.608 208 S HA 0.146 4.616 4.470 -0.000 0.000 0.291 208 S C 0.908 175.638 174.600 0.217 0.000 1.146 208 S CA -0.754 57.567 58.200 0.201 0.000 1.043 208 S CB 1.429 64.754 63.200 0.208 0.000 1.037 208 S HN 0.629 nan 8.310 nan 0.000 0.520 209 S N 1.575 117.393 115.700 0.195 0.000 2.501 209 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 209 S C 0.221 174.999 174.600 0.297 0.000 0.997 209 S CA -0.089 58.251 58.200 0.232 0.000 0.919 209 S CB -0.170 63.115 63.200 0.142 0.000 0.778 209 S HN 0.820 nan 8.310 nan 0.000 0.523 210 D N 3.113 123.637 120.400 0.207 0.000 2.402 210 D HA 0.009 4.649 4.640 -0.000 0.000 0.268 210 D C -1.537 174.772 176.300 0.014 0.000 1.294 210 D CA -1.474 52.588 54.000 0.102 0.000 0.945 210 D CB 1.084 41.929 40.800 0.076 0.000 1.112 210 D HN 0.147 nan 8.370 nan 0.000 0.517 211 P HA -0.025 nan 4.420 nan 0.000 0.230 211 P C 1.069 178.120 177.300 -0.414 0.000 1.158 211 P CA 0.461 63.080 63.100 -0.802 0.000 0.769 211 P CB 0.265 31.576 31.700 -0.649 0.000 0.807 212 G N -0.471 108.220 108.800 -0.182 0.000 2.880 212 G HA2 0.269 4.228 3.960 -0.000 0.000 0.209 212 G HA3 0.269 4.228 3.960 -0.000 0.000 0.209 212 G C 0.648 175.526 174.900 -0.036 0.000 1.157 212 G CA 0.208 45.245 45.100 -0.105 0.000 0.779 212 G HN 0.439 nan 8.290 nan 0.000 0.539 213 A N 0.073 122.905 122.820 0.020 0.000 2.340 213 A HA 0.543 4.863 4.320 -0.000 0.000 0.268 213 A C 1.290 178.961 177.584 0.145 0.000 1.100 213 A CA -0.560 51.533 52.037 0.093 0.000 0.803 213 A CB 0.825 19.912 19.000 0.145 0.000 1.043 213 A HN 0.290 nan 8.150 nan 0.000 0.488 214 L N 1.974 123.284 121.223 0.144 0.000 2.083 214 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 214 L C 1.665 178.729 176.870 0.324 0.000 1.083 214 L CA 1.904 56.858 54.840 0.191 0.000 0.752 214 L CB -0.363 41.779 42.059 0.139 0.000 0.899 214 L HN 0.667 nan 8.230 nan 0.000 0.433 215 M N -1.059 118.705 119.600 0.274 0.000 2.633 215 M HA 0.031 4.511 4.480 -0.000 0.000 0.226 215 M C 0.015 176.535 176.300 0.367 0.000 1.137 215 M CA -0.327 55.121 55.300 0.246 0.000 1.020 215 M CB -1.700 30.978 32.600 0.129 0.000 1.675 215 M HN 0.162 nan 8.290 nan 0.000 0.500 216 Y N 2.624 123.036 120.300 0.187 0.000 2.683 216 Y HA 0.012 4.562 4.550 -0.000 0.000 0.340 216 Y C -1.380 174.509 175.900 -0.018 0.000 1.245 216 Y CA -0.734 57.413 58.100 0.079 0.000 1.485 216 Y CB 0.429 38.910 38.460 0.035 0.000 1.328 216 Y HN 0.063 nan 8.280 nan 0.000 0.603 217 P HA -0.073 nan 4.420 nan 0.000 0.221 217 P C -0.935 176.110 177.300 -0.425 0.000 1.150 217 P CA 1.448 64.040 63.100 -0.847 0.000 0.800 217 P CB 0.273 31.475 31.700 -0.831 0.000 0.787 218 N N -1.374 117.181 118.700 -0.242 0.000 2.399 218 N HA 0.191 4.931 4.740 -0.000 0.000 0.295 218 N C -0.768 174.817 175.510 0.126 0.000 1.048 218 N CA -0.863 52.184 53.050 -0.006 0.000 0.886 218 N CB 0.804 39.334 38.487 0.071 0.000 1.185 218 N HN -0.061 nan 8.380 nan 0.000 0.487 219 Y N 2.264 122.552 120.300 -0.020 0.000 2.712 219 Y HA 0.174 4.724 4.550 -0.000 0.000 0.333 219 Y C -0.455 175.509 175.900 0.107 0.000 1.225 219 Y CA -0.144 57.977 58.100 0.036 0.000 1.499 219 Y CB 0.326 38.838 38.460 0.086 0.000 1.288 219 Y HN 0.523 nan 8.280 nan 0.000 0.575 220 A N 7.083 129.629 122.820 -0.457 0.000 2.459 220 A HA 0.432 4.752 4.320 -0.000 0.000 0.296 220 A C -1.668 175.556 177.584 -0.600 0.000 1.039 220 A CA -0.741 51.062 52.037 -0.391 0.000 0.698 220 A CB 0.344 19.259 19.000 -0.141 0.000 1.261 220 A HN 0.740 nan 8.150 nan 0.000 0.405 221 F N 3.355 123.012 119.950 -0.487 0.000 2.518 221 F HA 0.579 5.106 4.527 -0.000 0.000 0.359 221 F C 0.471 176.193 175.800 -0.129 0.000 1.118 221 F CA 0.499 58.329 58.000 -0.284 0.000 1.287 221 F CB 0.592 39.553 39.000 -0.066 0.000 1.132 221 F HN 0.555 nan 8.300 nan 0.000 0.587 222 R N 3.638 123.460 120.500 -1.131 0.000 2.795 222 R HA 0.240 4.580 4.340 -0.000 0.000 0.275 222 R C -0.819 174.869 176.300 -1.020 0.000 0.981 222 R CA -1.105 54.551 56.100 -0.741 0.000 0.917 222 R CB 1.338 31.518 30.300 -0.202 0.000 1.202 222 R HN 0.572 nan 8.270 nan 0.000 0.469 223 E N 1.534 121.487 120.200 -0.412 0.000 2.529 223 E HA -0.032 4.318 4.350 -0.000 0.000 0.259 223 E C 0.775 177.387 176.600 0.020 0.000 0.966 223 E CA 0.598 56.923 56.400 -0.124 0.000 0.937 223 E CB 0.609 30.328 29.700 0.032 0.000 0.923 223 E HN 0.703 nan 8.360 nan 0.000 0.468 224 T N -2.050 112.548 114.554 0.074 0.000 3.001 224 T HA -0.038 4.312 4.350 -0.000 0.000 0.251 224 T C 1.554 176.264 174.700 0.017 0.000 1.040 224 T CA 0.401 62.555 62.100 0.091 0.000 0.985 224 T CB 0.053 68.977 68.868 0.093 0.000 1.011 224 T HN 0.290 nan 8.240 nan 0.000 0.509 225 S N 2.414 118.136 115.700 0.037 0.000 2.447 225 S HA 0.013 4.483 4.470 -0.000 0.000 0.233 225 S C 1.161 175.755 174.600 -0.009 0.000 1.006 225 S CA 0.421 58.619 58.200 -0.004 0.000 0.957 225 S CB -0.430 62.782 63.200 0.020 0.000 0.773 225 S HN 0.603 nan 8.310 nan 0.000 0.507 226 N N -0.084 118.632 118.700 0.026 0.000 2.598 226 N HA 0.176 4.916 4.740 -0.000 0.000 0.295 226 N C -1.408 174.133 175.510 0.051 0.000 1.729 226 N CA -0.261 52.800 53.050 0.019 0.000 0.877 226 N CB 0.629 39.117 38.487 0.001 0.000 1.405 226 N HN 0.394 nan 8.380 nan 0.000 0.491 227 Y N 1.488 121.768 120.300 -0.034 0.000 2.497 227 Y HA 0.141 4.691 4.550 -0.000 0.000 0.334 227 Y C 0.210 176.121 175.900 0.018 0.000 1.199 227 Y CA 0.873 58.983 58.100 0.018 0.000 1.425 227 Y CB 0.814 39.365 38.460 0.152 0.000 1.291 227 Y HN -0.088 nan 8.280 nan 0.000 0.562 228 S N 5.316 120.742 115.700 -0.457 0.000 2.536 228 S HA 0.405 4.875 4.470 -0.000 0.000 0.287 228 S C -1.533 172.708 174.600 -0.598 0.000 1.101 228 S CA -0.830 57.160 58.200 -0.349 0.000 0.950 228 S CB 0.672 63.735 63.200 -0.228 0.000 1.056 228 S HN 0.617 nan 8.310 nan 0.000 0.481 229 L N 4.818 125.847 121.223 -0.324 0.000 2.615 229 L HA 0.222 4.562 4.340 -0.000 0.000 0.284 229 L C -2.094 174.614 176.870 -0.269 0.000 1.237 229 L CA -0.698 53.958 54.840 -0.305 0.000 0.905 229 L CB -0.544 41.341 42.059 -0.290 0.000 1.149 229 L HN 0.466 nan 8.230 nan 0.000 0.499 230 P HA 0.043 nan 4.420 nan 0.000 0.269 230 P C 0.203 177.461 177.300 -0.071 0.000 1.209 230 P CA -0.270 62.749 63.100 -0.135 0.000 0.776 230 P CB 0.515 32.170 31.700 -0.076 0.000 0.876 231 Q N 1.734 121.503 119.800 -0.051 0.000 2.152 231 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 231 Q C 1.505 177.515 176.000 0.017 0.000 0.985 231 Q CA 2.016 57.808 55.803 -0.018 0.000 0.863 231 Q CB -0.911 27.817 28.738 -0.017 0.000 0.904 231 Q HN 0.497 nan 8.270 nan 0.000 0.422 232 D N -0.657 119.759 120.400 0.027 0.000 2.178 232 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 232 D C 0.947 177.306 176.300 0.098 0.000 0.980 232 D CA 1.397 55.433 54.000 0.060 0.000 0.842 232 D CB 0.035 40.875 40.800 0.066 0.000 0.948 232 D HN 0.326 nan 8.370 nan 0.000 0.472 233 D N -0.316 120.144 120.400 0.099 0.000 2.194 233 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 233 D C 2.274 178.703 176.300 0.215 0.000 0.964 233 D CA 0.375 54.486 54.000 0.185 0.000 0.846 233 D CB 0.102 40.972 40.800 0.117 0.000 0.962 233 D HN 0.378 nan 8.370 nan 0.000 0.490 234 I N 1.813 122.446 120.570 0.105 0.000 2.163 234 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 234 I C 1.953 178.154 176.117 0.140 0.000 1.085 234 I CA 1.101 62.473 61.300 0.121 0.000 1.347 234 I CB -0.220 37.812 38.000 0.053 0.000 1.044 234 I HN -0.161 nan 8.210 nan 0.000 0.408 235 D N 1.061 121.524 120.400 0.106 0.000 2.133 235 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 235 D C 2.176 178.547 176.300 0.117 0.000 0.997 235 D CA 1.713 55.770 54.000 0.096 0.000 0.840 235 D CB -0.610 40.233 40.800 0.072 0.000 0.947 235 D HN 0.443 nan 8.370 nan 0.000 0.452 236 G N 0.979 109.869 108.800 0.150 0.000 2.402 236 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 236 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 236 G C 1.655 176.662 174.900 0.178 0.000 1.162 236 G CA 1.058 46.248 45.100 0.151 0.000 0.777 236 G HN 0.348 nan 8.290 nan 0.000 0.539 237 I N -0.871 119.870 120.570 0.284 0.000 2.439 237 I HA -0.004 4.166 4.170 -0.000 0.000 0.251 237 I C 2.442 178.728 176.117 0.281 0.000 1.139 237 I CA 0.815 62.319 61.300 0.340 0.000 1.438 237 I CB -0.618 37.678 38.000 0.493 0.000 1.085 237 I HN -0.000 nan 8.210 nan 0.000 0.427 238 Q N 1.452 121.380 119.800 0.213 0.000 2.170 238 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 238 Q C 2.483 178.542 176.000 0.099 0.000 0.976 238 Q CA 1.780 57.677 55.803 0.157 0.000 0.858 238 Q CB -0.344 28.466 28.738 0.120 0.000 0.907 238 Q HN 0.696 nan 8.270 nan 0.000 0.433 239 A N 0.486 123.350 122.820 0.074 0.000 2.019 239 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 239 A C 1.999 179.563 177.584 -0.033 0.000 1.164 239 A CA 0.952 53.004 52.037 0.025 0.000 0.644 239 A CB -0.355 18.659 19.000 0.024 0.000 0.805 239 A HN 0.290 nan 8.150 nan 0.000 0.449 240 I N -3.287 117.239 120.570 -0.074 0.000 2.429 240 I HA -0.067 4.103 4.170 -0.000 0.000 0.247 240 I C 1.741 177.618 176.117 -0.399 0.000 1.099 240 I CA 1.042 62.154 61.300 -0.313 0.000 1.422 240 I CB -0.031 37.672 38.000 -0.496 0.000 1.112 240 I HN 0.337 nan 8.210 nan 0.000 0.430 241 Y N 0.705 121.046 120.300 0.069 0.000 2.430 241 Y HA 0.441 4.991 4.550 -0.000 0.000 0.248 241 Y C 1.304 177.240 175.900 0.059 0.000 1.108 241 Y CA 0.108 58.250 58.100 0.069 0.000 1.264 241 Y CB 0.098 38.610 38.460 0.087 0.000 1.172 241 Y HN 0.181 nan 8.280 nan 0.000 0.520 242 G N 0.000 108.902 108.800 0.170 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 242 G CA 0.000 45.177 45.100 0.128 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925