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 1zs0_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 0.000 176.320 176.300 0.033 0.000 1.140 80 M CA 0.000 55.335 55.300 0.058 0.000 0.988 80 M CB 0.000 32.641 32.600 0.069 0.000 1.302 81 L N 1.085 122.315 121.223 0.011 0.000 2.325 81 L HA 0.502 4.837 4.340 -0.009 0.000 0.278 81 L C 0.337 177.189 176.870 -0.029 0.000 1.023 81 L CA 0.077 54.908 54.840 -0.015 0.000 0.811 81 L CB 1.572 43.615 42.059 -0.027 0.000 1.249 81 L HN -0.065 nan 8.230 nan 0.000 0.431 82 T N 4.350 118.877 114.554 -0.045 0.000 2.916 82 T HA 0.181 4.525 4.350 -0.009 0.000 0.303 82 T C -2.296 172.368 174.700 -0.061 0.000 1.025 82 T CA -0.636 61.427 62.100 -0.061 0.000 1.142 82 T CB 0.253 69.077 68.868 -0.074 0.000 0.947 82 T HN 0.398 nan 8.240 nan 0.000 0.544 83 P HA 0.124 nan 4.420 nan 0.000 0.266 83 P C 0.970 178.234 177.300 -0.060 0.000 1.195 83 P CA 0.427 63.495 63.100 -0.053 0.000 0.768 83 P CB 0.426 32.096 31.700 -0.049 0.000 0.838 84 G N 2.699 111.466 108.800 -0.055 0.000 2.217 84 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.246 84 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.246 84 G C 0.473 175.332 174.900 -0.068 0.000 0.990 84 G CA 0.108 45.173 45.100 -0.059 0.000 0.627 84 G HN 0.611 nan 8.290 nan 0.000 0.522 85 N N -0.344 118.312 118.700 -0.073 0.000 2.725 85 N HA -0.121 4.613 4.740 -0.009 0.000 0.251 85 N C -2.048 173.397 175.510 -0.109 0.000 1.031 85 N CA 1.461 54.458 53.050 -0.088 0.000 0.720 85 N CB -1.256 37.183 38.487 -0.080 0.000 0.930 85 N HN 0.669 nan 8.380 nan 0.000 0.543 86 P HA 0.122 nan 4.420 nan 0.000 0.271 86 P C -0.073 177.123 177.300 -0.173 0.000 1.226 86 P CA 0.562 63.572 63.100 -0.149 0.000 0.765 86 P CB 0.761 32.369 31.700 -0.153 0.000 0.835 87 K N 1.809 122.097 120.400 -0.187 0.000 2.536 87 K HA 0.475 4.789 4.320 -0.009 0.000 0.269 87 K C -1.289 175.266 176.600 -0.076 0.000 0.965 87 K CA -1.068 55.144 56.287 -0.125 0.000 0.860 87 K CB 0.917 33.295 32.500 -0.204 0.000 1.423 87 K HN 0.169 nan 8.250 nan 0.000 0.438 88 W N 1.717 123.186 121.300 0.282 0.000 2.218 88 W HA 0.168 4.822 4.660 -0.010 0.000 0.326 88 W C 1.073 177.703 176.519 0.185 0.000 1.276 88 W CA -0.187 57.277 57.345 0.198 0.000 1.210 88 W CB 0.720 30.268 29.460 0.147 0.000 1.143 88 W HN 0.653 nan 8.180 nan 0.000 0.563 89 E N 1.729 122.127 120.200 0.330 0.000 2.318 89 E HA 0.030 4.374 4.350 -0.009 0.000 0.193 89 E C 0.323 177.035 176.600 0.186 0.000 0.998 89 E CA 0.652 57.174 56.400 0.203 0.000 0.859 89 E CB 0.071 29.847 29.700 0.127 0.000 0.812 89 E HN 0.442 nan 8.360 nan 0.000 0.492 90 R N 0.125 120.749 120.500 0.208 0.000 2.604 90 R HA 0.269 4.603 4.340 -0.009 0.000 0.287 90 R C 1.216 177.522 176.300 0.009 0.000 0.970 90 R CA 0.134 56.283 56.100 0.082 0.000 0.946 90 R CB 1.085 31.406 30.300 0.036 0.000 1.127 90 R HN -0.009 nan 8.270 nan 0.000 0.473 91 T N -2.480 112.030 114.554 -0.073 0.000 3.037 91 T HA -0.009 4.336 4.350 -0.009 0.000 0.251 91 T C 0.606 175.103 174.700 -0.338 0.000 1.079 91 T CA 0.126 62.109 62.100 -0.195 0.000 1.067 91 T CB -0.030 68.762 68.868 -0.127 0.000 0.948 91 T HN 0.549 nan 8.240 nan 0.000 0.496 92 N N 1.143 119.683 118.700 -0.267 0.000 2.500 92 N HA 0.441 5.176 4.740 -0.009 0.000 0.236 92 N C -1.018 174.288 175.510 -0.339 0.000 1.022 92 N CA -0.476 52.392 53.050 -0.304 0.000 0.935 92 N CB 0.320 38.692 38.487 -0.190 0.000 1.147 92 N HN 0.304 nan 8.380 nan 0.000 0.512 93 L N 1.850 122.783 121.223 -0.483 0.000 2.330 93 L HA 0.536 4.870 4.340 -0.009 0.000 0.271 93 L C 0.569 177.264 176.870 -0.291 0.000 1.013 93 L CA -0.892 53.678 54.840 -0.451 0.000 0.816 93 L CB 1.922 43.604 42.059 -0.628 0.000 1.287 93 L HN 0.436 nan 8.230 nan 0.000 0.435 94 T N -1.690 112.714 114.554 -0.250 0.000 2.918 94 T HA 0.684 5.028 4.350 -0.009 0.000 0.286 94 T C -0.849 173.764 174.700 -0.145 0.000 1.026 94 T CA -0.637 61.342 62.100 -0.203 0.000 1.031 94 T CB 1.653 70.411 68.868 -0.183 0.000 1.046 94 T HN 0.501 nan 8.240 nan 0.000 0.479 95 Y N -0.539 119.611 120.300 -0.250 0.000 2.553 95 Y HA 0.828 5.373 4.550 -0.009 0.000 0.347 95 Y C -0.658 175.199 175.900 -0.072 0.000 1.019 95 Y CA -1.558 56.426 58.100 -0.193 0.000 1.032 95 Y CB 1.795 40.033 38.460 -0.369 0.000 1.284 95 Y HN 0.974 nan 8.280 nan 0.000 0.466 96 R N 3.479 124.066 120.500 0.145 0.000 2.538 96 R HA 0.591 4.926 4.340 -0.009 0.000 0.292 96 R C -1.937 174.462 176.300 0.165 0.000 1.008 96 R CA -0.721 55.422 56.100 0.072 0.000 0.896 96 R CB 1.380 31.703 30.300 0.037 0.000 1.187 96 R HN 0.968 nan 8.270 nan 0.000 0.440 97 I N 6.180 126.825 120.570 0.125 0.000 2.294 97 I HA 0.154 4.318 4.170 -0.009 0.000 0.295 97 I C 1.375 177.473 176.117 -0.031 0.000 1.098 97 I CA -0.263 61.042 61.300 0.009 0.000 1.277 97 I CB 0.967 38.888 38.000 -0.133 0.000 1.434 97 I HN 0.617 nan 8.210 nan 0.000 0.498 98 R N 3.849 124.357 120.500 0.013 0.000 2.115 98 R HA -0.064 4.271 4.340 -0.009 0.000 0.230 98 R C 0.177 176.515 176.300 0.064 0.000 1.111 98 R CA 0.917 57.050 56.100 0.057 0.000 0.976 98 R CB -0.266 30.086 30.300 0.087 0.000 0.870 98 R HN 0.743 nan 8.270 nan 0.000 0.445 99 N N -1.841 116.854 118.700 -0.008 0.000 3.039 99 N HA 0.164 4.898 4.740 -0.009 0.000 0.257 99 N C -1.490 173.992 175.510 -0.047 0.000 1.497 99 N CA -0.799 52.310 53.050 0.099 0.000 0.861 99 N CB 0.604 39.161 38.487 0.117 0.000 1.479 99 N HN -0.175 nan 8.380 nan 0.000 0.547 100 Y N -1.570 118.708 120.300 -0.037 0.000 2.576 100 Y HA 0.625 5.169 4.550 -0.010 0.000 0.346 100 Y C 0.368 175.912 175.900 -0.593 0.000 1.018 100 Y CA -0.931 56.992 58.100 -0.296 0.000 1.050 100 Y CB 2.127 40.474 38.460 -0.188 0.000 1.280 100 Y HN 0.634 nan 8.280 nan 0.000 0.474 101 T N 2.326 116.306 114.554 -0.957 0.000 2.845 101 T HA 0.306 4.650 4.350 -0.009 0.000 0.288 101 T C -2.104 172.434 174.700 -0.270 0.000 0.980 101 T CA -1.963 59.712 62.100 -0.708 0.000 1.071 101 T CB 0.819 69.160 68.868 -0.879 0.000 0.941 101 T HN 0.390 nan 8.240 nan 0.000 0.487 102 P HA 0.083 nan 4.420 nan 0.000 0.237 102 P C 1.026 178.301 177.300 -0.042 0.000 1.178 102 P CA 0.504 63.564 63.100 -0.066 0.000 0.766 102 P CB 0.135 31.814 31.700 -0.035 0.000 0.876 103 Q N -1.001 118.781 119.800 -0.029 0.000 2.369 103 Q HA 0.056 4.391 4.340 -0.009 0.000 0.206 103 Q C 0.486 176.494 176.000 0.012 0.000 0.963 103 Q CA 0.640 56.450 55.803 0.011 0.000 0.894 103 Q CB 0.008 28.786 28.738 0.067 0.000 0.965 103 Q HN 0.329 nan 8.270 nan 0.000 0.475 104 L N -0.191 121.026 121.223 -0.010 0.000 2.350 104 L HA 0.323 4.658 4.340 -0.009 0.000 0.260 104 L C 0.014 176.875 176.870 -0.014 0.000 1.015 104 L CA -1.021 53.821 54.840 0.004 0.000 0.821 104 L CB 2.096 44.168 42.059 0.022 0.000 1.370 104 L HN -0.034 nan 8.230 nan 0.000 0.416 105 S N -0.822 114.874 115.700 -0.007 0.000 2.600 105 S HA 0.137 4.601 4.470 -0.009 0.000 0.265 105 S C 0.701 175.291 174.600 -0.016 0.000 1.325 105 S CA -0.435 57.748 58.200 -0.028 0.000 1.002 105 S CB 1.013 64.201 63.200 -0.021 0.000 0.921 105 S HN 0.719 nan 8.310 nan 0.000 0.554 106 E N 1.062 121.204 120.200 -0.095 0.000 2.118 106 E HA -0.159 4.185 4.350 -0.009 0.000 0.195 106 E C 2.322 178.971 176.600 0.082 0.000 0.992 106 E CA 1.250 57.576 56.400 -0.123 0.000 0.804 106 E CB -0.466 28.936 29.700 -0.496 0.000 0.741 106 E HN 0.812 nan 8.360 nan 0.000 0.458 107 A N 1.458 124.296 122.820 0.030 0.000 1.902 107 A HA -0.242 4.072 4.320 -0.009 0.000 0.217 107 A C 1.914 179.547 177.584 0.081 0.000 1.181 107 A CA 1.471 53.545 52.037 0.061 0.000 0.623 107 A CB -0.384 18.633 19.000 0.028 0.000 0.818 107 A HN 0.170 nan 8.150 nan 0.000 0.443 108 E N -0.415 119.823 120.200 0.063 0.000 2.110 108 E HA -0.117 4.228 4.350 -0.009 0.000 0.193 108 E C 1.975 178.626 176.600 0.086 0.000 0.988 108 E CA 1.237 57.675 56.400 0.063 0.000 0.804 108 E CB -0.251 29.477 29.700 0.047 0.000 0.745 108 E HN 0.411 nan 8.360 nan 0.000 0.458 109 V N 1.414 121.396 119.914 0.114 0.000 2.307 109 V HA -0.249 3.865 4.120 -0.009 0.000 0.245 109 V C 1.990 178.164 176.094 0.133 0.000 1.045 109 V CA 1.903 64.270 62.300 0.112 0.000 1.024 109 V CB -0.432 31.496 31.823 0.175 0.000 0.651 109 V HN 0.218 nan 8.190 nan 0.000 0.449 110 E N -0.160 120.163 120.200 0.204 0.000 2.110 110 E HA -0.270 4.075 4.350 -0.009 0.000 0.193 110 E C 2.363 179.069 176.600 0.176 0.000 0.988 110 E CA 1.303 57.831 56.400 0.215 0.000 0.804 110 E CB -0.170 29.671 29.700 0.234 0.000 0.745 110 E HN 0.338 nan 8.360 nan 0.000 0.458 111 R N 1.169 121.747 120.500 0.130 0.000 2.075 111 R HA -0.038 4.297 4.340 -0.009 0.000 0.232 111 R C 1.959 178.320 176.300 0.102 0.000 1.126 111 R CA 1.679 57.838 56.100 0.100 0.000 0.963 111 R CB -0.755 29.581 30.300 0.058 0.000 0.858 111 R HN 0.130 nan 8.270 nan 0.000 0.435 112 A N 1.073 123.957 122.820 0.107 0.000 1.883 112 A HA -0.111 4.204 4.320 -0.009 0.000 0.217 112 A C 2.092 179.790 177.584 0.190 0.000 1.186 112 A CA 1.674 53.807 52.037 0.160 0.000 0.624 112 A CB -0.554 18.517 19.000 0.118 0.000 0.822 112 A HN 0.307 nan 8.150 nan 0.000 0.444 113 I N 0.054 120.695 120.570 0.118 0.000 2.202 113 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 113 I C 2.382 178.596 176.117 0.161 0.000 1.091 113 I CA 1.921 63.291 61.300 0.117 0.000 1.368 113 I CB -1.263 36.804 38.000 0.113 0.000 1.058 113 I HN 0.476 nan 8.210 nan 0.000 0.410 114 K N 1.051 121.579 120.400 0.213 0.000 2.032 114 K HA -0.238 4.077 4.320 -0.009 0.000 0.209 114 K C 1.654 178.399 176.600 0.242 0.000 1.048 114 K CA 2.106 58.549 56.287 0.260 0.000 0.927 114 K CB -0.049 32.597 32.500 0.242 0.000 0.712 114 K HN 0.154 nan 8.250 nan 0.000 0.441 115 D N 0.236 120.759 120.400 0.206 0.000 2.178 115 D HA -0.097 4.538 4.640 -0.009 0.000 0.201 115 D C 1.725 178.278 176.300 0.421 0.000 0.980 115 D CA 1.210 55.334 54.000 0.207 0.000 0.842 115 D CB -0.155 40.619 40.800 -0.044 0.000 0.948 115 D HN 0.394 nan 8.370 nan 0.000 0.472 116 A N 0.002 123.083 122.820 0.436 0.000 1.902 116 A HA -0.150 4.164 4.320 -0.009 0.000 0.217 116 A C 1.949 179.656 177.584 0.205 0.000 1.181 116 A CA 0.938 53.126 52.037 0.251 0.000 0.623 116 A CB -0.875 18.128 19.000 0.006 0.000 0.818 116 A HN 0.139 nan 8.150 nan 0.000 0.443 117 F N -0.125 119.913 119.950 0.146 0.000 2.186 117 F HA -0.061 4.460 4.527 -0.010 0.000 0.299 117 F C 2.312 178.188 175.800 0.126 0.000 1.090 117 F CA 1.573 59.473 58.000 -0.166 0.000 1.307 117 F CB -0.495 38.092 39.000 -0.688 0.000 1.019 117 F HN 0.316 nan 8.300 nan 0.000 0.489 118 E N 0.706 121.120 120.200 0.358 0.000 2.160 118 E HA -0.186 4.158 4.350 -0.009 0.000 0.195 118 E C 2.133 178.877 176.600 0.240 0.000 0.991 118 E CA 1.140 57.723 56.400 0.305 0.000 0.810 118 E CB -0.461 29.372 29.700 0.222 0.000 0.742 118 E HN 0.399 nan 8.360 nan 0.000 0.466 119 L N -0.980 120.343 121.223 0.168 0.000 2.013 119 L HA -0.208 4.126 4.340 -0.009 0.000 0.212 119 L C 2.200 179.029 176.870 -0.069 0.000 1.073 119 L CA 1.832 56.657 54.840 -0.025 0.000 0.753 119 L CB -0.596 41.327 42.059 -0.228 0.000 0.890 119 L HN 0.338 nan 8.230 nan 0.000 0.432 120 W N -0.351 121.083 121.300 0.224 0.000 2.453 120 W HA -0.110 4.550 4.660 -0.001 0.000 0.289 120 W C 3.011 179.702 176.519 0.286 0.000 1.215 120 W CA 0.843 58.339 57.345 0.251 0.000 1.297 120 W CB -0.546 29.088 29.460 0.290 0.000 1.113 120 W HN 0.174 nan 8.180 nan 0.000 0.551 121 S N 0.736 116.786 115.700 0.583 0.000 2.382 121 S HA -0.204 4.260 4.470 -0.009 0.000 0.228 121 S C 1.840 176.566 174.600 0.211 0.000 1.027 121 S CA 1.458 59.884 58.200 0.377 0.000 0.991 121 S CB -1.340 62.096 63.200 0.394 0.000 0.823 121 S HN 0.215 nan 8.310 nan 0.000 0.469 122 V N -1.302 118.724 119.914 0.186 0.000 3.380 122 V HA 0.533 4.647 4.120 -0.009 0.000 0.268 122 V C 1.793 177.949 176.094 0.102 0.000 1.168 122 V CA 0.819 63.188 62.300 0.115 0.000 1.156 122 V CB -0.982 30.892 31.823 0.085 0.000 0.785 122 V HN 0.582 nan 8.190 nan 0.000 0.487 123 A N 0.152 123.056 122.820 0.141 0.000 2.470 123 A HA 0.689 5.003 4.320 -0.009 0.000 0.251 123 A C 0.896 178.582 177.584 0.169 0.000 1.245 123 A CA 0.512 52.629 52.037 0.134 0.000 0.932 123 A CB -0.007 19.070 19.000 0.128 0.000 1.037 123 A HN 0.913 nan 8.150 nan 0.000 0.522 124 S N -2.086 113.713 115.700 0.165 0.000 2.752 124 S HA 0.605 5.069 4.470 -0.009 0.000 0.284 124 S C -2.985 171.662 174.600 0.078 0.000 1.189 124 S CA -0.756 57.536 58.200 0.154 0.000 0.835 124 S CB 0.850 64.172 63.200 0.203 0.000 1.192 124 S HN -0.122 nan 8.310 nan 0.000 0.506 125 P HA 0.352 nan 4.420 nan 0.000 0.255 125 P C -0.289 176.943 177.300 -0.113 0.000 1.248 125 P CA -0.075 63.019 63.100 -0.010 0.000 0.807 125 P CB -0.126 31.585 31.700 0.018 0.000 1.150 126 L N 0.401 121.513 121.223 -0.185 0.000 2.490 126 L HA 0.092 4.427 4.340 -0.009 0.000 0.274 126 L C 0.519 177.085 176.870 -0.507 0.000 1.201 126 L CA 0.466 55.037 54.840 -0.448 0.000 0.869 126 L CB 0.018 41.756 42.059 -0.536 0.000 1.123 126 L HN -0.080 nan 8.230 nan 0.000 0.484 127 I N 2.845 123.002 120.570 -0.689 0.000 2.465 127 I HA 0.383 4.548 4.170 -0.009 0.000 0.291 127 I C -0.875 174.776 176.117 -0.776 0.000 1.014 127 I CA -0.355 60.640 61.300 -0.507 0.000 1.093 127 I CB 1.830 39.663 38.000 -0.278 0.000 1.267 127 I HN 0.276 nan 8.210 nan 0.000 0.431 128 F N 2.957 122.828 119.950 -0.133 0.000 2.507 128 F HA 0.566 5.087 4.527 -0.011 0.000 0.325 128 F C 0.218 175.948 175.800 -0.116 0.000 1.116 128 F CA -0.577 57.292 58.000 -0.218 0.000 0.930 128 F CB 2.263 41.036 39.000 -0.379 0.000 1.146 128 F HN 0.216 nan 8.300 nan 0.000 0.447 129 T N 3.047 117.584 114.554 -0.029 0.000 2.876 129 T HA 0.423 4.768 4.350 -0.009 0.000 0.289 129 T C -0.691 173.735 174.700 -0.456 0.000 1.014 129 T CA -0.816 61.198 62.100 -0.143 0.000 0.986 129 T CB 1.949 70.729 68.868 -0.146 0.000 1.021 129 T HN 0.537 nan 8.240 nan 0.000 0.458 130 R N 3.056 123.200 120.500 -0.593 0.000 2.404 130 R HA 0.737 5.072 4.340 -0.009 0.000 0.291 130 R C -0.616 175.418 176.300 -0.443 0.000 1.025 130 R CA -0.567 54.961 56.100 -0.954 0.000 0.991 130 R CB 0.475 30.308 30.300 -0.778 0.000 1.053 130 R HN 0.775 nan 8.270 nan 0.000 0.479 131 I N -0.211 120.135 120.570 -0.373 0.000 2.865 131 I HA 0.398 4.562 4.170 -0.009 0.000 0.302 131 I C -0.659 175.390 176.117 -0.112 0.000 1.140 131 I CA -0.729 60.461 61.300 -0.183 0.000 1.021 131 I CB 2.835 40.751 38.000 -0.140 0.000 1.233 131 I HN 0.486 nan 8.210 nan 0.000 0.427 132 S N 2.120 117.791 115.700 -0.050 0.000 2.701 132 S HA 0.323 4.787 4.470 -0.009 0.000 0.242 132 S C -0.031 174.577 174.600 0.014 0.000 1.025 132 S CA -0.228 57.973 58.200 0.002 0.000 1.016 132 S CB 0.097 63.315 63.200 0.029 0.000 0.977 132 S HN 0.610 nan 8.310 nan 0.000 0.546 133 Q N 0.373 120.171 119.800 -0.004 0.000 2.309 133 Q HA 0.579 4.914 4.340 -0.009 0.000 0.273 133 Q C -0.017 175.981 176.000 -0.003 0.000 1.040 133 Q CA -0.023 55.784 55.803 0.005 0.000 0.834 133 Q CB 1.893 30.634 28.738 0.004 0.000 1.345 133 Q HN 0.375 nan 8.270 nan 0.000 0.414 134 G N 1.816 110.620 108.800 0.007 0.000 2.710 134 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.668 134 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.668 134 G C -1.002 173.904 174.900 0.009 0.000 1.320 134 G CA -0.843 44.259 45.100 0.004 0.000 0.860 134 G HN 0.413 nan 8.290 nan 0.000 0.538 135 E N 0.441 120.647 120.200 0.010 0.000 2.194 135 E HA 0.574 4.918 4.350 -0.009 0.000 0.284 135 E C 0.717 177.321 176.600 0.007 0.000 1.035 135 E CA 0.491 56.904 56.400 0.021 0.000 0.836 135 E CB 1.348 31.065 29.700 0.028 0.000 1.070 135 E HN 1.028 nan 8.360 nan 0.000 0.401 136 A N 3.366 126.195 122.820 0.014 0.000 2.281 136 A HA 0.285 4.599 4.320 -0.009 0.000 0.329 136 A C 0.745 178.336 177.584 0.013 0.000 1.122 136 A CA -0.540 51.489 52.037 -0.013 0.000 0.850 136 A CB 0.684 19.674 19.000 -0.017 0.000 1.207 136 A HN 0.510 nan 8.150 nan 0.000 0.495 137 D N -0.078 120.291 120.400 -0.051 0.000 2.123 137 D HA -0.003 4.631 4.640 -0.009 0.000 0.200 137 D C 0.130 176.464 176.300 0.057 0.000 0.976 137 D CA 1.654 55.614 54.000 -0.067 0.000 0.831 137 D CB 0.087 40.626 40.800 -0.436 0.000 0.974 137 D HN 0.472 nan 8.370 nan 0.000 0.469 138 I N 2.051 122.646 120.570 0.041 0.000 2.390 138 I HA 0.127 4.291 4.170 -0.009 0.000 0.283 138 I C -0.363 175.888 176.117 0.223 0.000 1.016 138 I CA -0.580 60.824 61.300 0.173 0.000 1.151 138 I CB 1.244 39.330 38.000 0.145 0.000 1.293 138 I HN -0.260 nan 8.210 nan 0.000 0.458 139 N N 7.223 126.072 118.700 0.249 0.000 2.499 139 N HA 0.519 5.253 4.740 -0.009 0.000 0.281 139 N C -0.660 175.047 175.510 0.329 0.000 1.098 139 N CA -0.114 53.091 53.050 0.258 0.000 0.979 139 N CB 2.214 40.853 38.487 0.254 0.000 1.121 139 N HN 0.429 nan 8.380 nan 0.000 0.466 140 I N 1.359 122.096 120.570 0.279 0.000 2.465 140 I HA 0.575 4.740 4.170 -0.009 0.000 0.291 140 I C -0.306 175.853 176.117 0.070 0.000 1.014 140 I CA -0.508 60.950 61.300 0.263 0.000 1.093 140 I CB 1.756 39.900 38.000 0.240 0.000 1.267 140 I HN 0.456 nan 8.210 nan 0.000 0.431 141 A N 5.399 128.197 122.820 -0.036 0.000 2.604 141 A HA 0.795 5.110 4.320 -0.009 0.000 0.295 141 A C -1.672 175.535 177.584 -0.628 0.000 1.067 141 A CA -0.447 51.367 52.037 -0.372 0.000 0.683 141 A CB 0.985 19.616 19.000 -0.615 0.000 1.281 141 A HN 0.426 nan 8.150 nan 0.000 0.407 142 F N 1.302 120.938 119.950 -0.525 0.000 2.415 142 F HA 0.696 5.217 4.527 -0.011 0.000 0.348 142 F C -0.508 175.059 175.800 -0.390 0.000 1.119 142 F CA 0.032 57.828 58.000 -0.339 0.000 1.069 142 F CB 1.240 40.105 39.000 -0.226 0.000 1.124 142 F HN 0.475 nan 8.300 nan 0.000 0.472 143 Y N 0.610 121.010 120.300 0.166 0.000 2.576 143 Y HA 0.467 5.011 4.550 -0.009 0.000 0.346 143 Y C -0.450 175.607 175.900 0.261 0.000 1.018 143 Y CA -1.479 56.696 58.100 0.125 0.000 1.050 143 Y CB 1.839 40.166 38.460 -0.222 0.000 1.280 143 Y HN 0.457 nan 8.280 nan 0.000 0.474 144 Q N 2.703 122.769 119.800 0.443 0.000 2.312 144 Q HA 0.511 4.846 4.340 -0.009 0.000 0.263 144 Q C -0.103 176.120 176.000 0.372 0.000 0.995 144 Q CA -0.601 55.418 55.803 0.361 0.000 0.853 144 Q CB 1.006 29.891 28.738 0.244 0.000 1.300 144 Q HN 0.707 nan 8.270 nan 0.000 0.448 145 R N 1.408 122.134 120.500 0.377 0.000 3.682 145 R HA -0.229 4.106 4.340 -0.009 0.000 0.519 145 R C -0.661 175.809 176.300 0.282 0.000 0.241 145 R CA 1.806 58.079 56.100 0.288 0.000 1.619 145 R CB -2.014 28.393 30.300 0.177 0.000 0.923 145 R HN 0.848 nan 8.270 nan 0.000 0.598 146 D N 3.206 123.688 120.400 0.137 0.000 2.417 146 D HA 0.060 4.695 4.640 -0.009 0.000 0.250 146 D C 0.946 177.266 176.300 0.033 0.000 1.166 146 D CA 0.600 54.609 54.000 0.016 0.000 0.881 146 D CB 0.101 40.892 40.800 -0.015 0.000 1.164 146 D HN 0.535 nan 8.370 nan 0.000 0.467 147 H N 0.663 119.645 119.070 -0.147 0.000 2.767 147 H HA 0.333 4.884 4.556 -0.009 0.000 0.235 147 H C 1.010 176.143 175.328 -0.327 0.000 1.256 147 H CA -0.172 55.681 56.048 -0.325 0.000 0.957 147 H CB 0.110 29.498 29.762 -0.623 0.000 2.117 147 H HN 0.602 nan 8.280 nan 0.000 0.602 148 G N 2.589 111.222 108.800 -0.279 0.000 2.225 148 G HA2 -0.342 3.612 3.960 -0.009 0.000 0.254 148 G HA3 -0.342 3.612 3.960 -0.009 0.000 0.254 148 G C 0.461 175.259 174.900 -0.170 0.000 0.988 148 G CA 0.557 45.541 45.100 -0.193 0.000 0.625 148 G HN 0.593 nan 8.290 nan 0.000 0.527 149 D N -0.428 119.832 120.400 -0.234 0.000 2.462 149 D HA 0.316 4.951 4.640 -0.009 0.000 0.221 149 D C 0.842 177.077 176.300 -0.108 0.000 1.173 149 D CA -0.061 53.880 54.000 -0.098 0.000 0.831 149 D CB -0.429 40.430 40.800 0.099 0.000 1.001 149 D HN 0.361 nan 8.370 nan 0.000 0.499 150 N N -0.850 117.749 118.700 -0.170 0.000 2.863 150 N HA -0.202 4.532 4.740 -0.009 0.000 0.245 150 N C -1.061 174.365 175.510 -0.140 0.000 1.001 150 N CA 1.199 54.171 53.050 -0.131 0.000 0.901 150 N CB -1.387 37.052 38.487 -0.080 0.000 1.124 150 N HN 0.136 nan 8.380 nan 0.000 0.582 151 S N 0.830 116.411 115.700 -0.198 0.000 2.269 151 S HA 0.333 4.798 4.470 -0.009 0.000 0.194 151 S C -2.553 171.948 174.600 -0.165 0.000 1.547 151 S CA -0.853 57.253 58.200 -0.156 0.000 1.186 151 S CB 1.787 64.836 63.200 -0.252 0.000 1.069 151 S HN 0.208 nan 8.310 nan 0.000 0.473 152 P HA 0.206 nan 4.420 nan 0.000 0.272 152 P C -0.514 176.812 177.300 0.044 0.000 1.223 152 P CA -0.330 62.729 63.100 -0.069 0.000 0.784 152 P CB 0.504 32.201 31.700 -0.005 0.000 0.923 153 F N 1.290 121.417 119.950 0.294 0.000 2.362 153 F HA 0.191 4.713 4.527 -0.009 0.000 0.311 153 F C 1.474 177.346 175.800 0.119 0.000 1.161 153 F CA 0.048 58.158 58.000 0.184 0.000 1.085 153 F CB 0.168 39.261 39.000 0.155 0.000 1.311 153 F HN 0.323 nan 8.300 nan 0.000 0.524 154 D N -1.112 119.477 120.400 0.314 0.000 2.673 154 D HA 0.377 5.011 4.640 -0.009 0.000 0.278 154 D C 0.518 176.882 176.300 0.107 0.000 1.393 154 D CA 0.188 54.289 54.000 0.169 0.000 0.805 154 D CB 0.004 40.880 40.800 0.128 0.000 1.110 154 D HN 0.784 nan 8.370 nan 0.000 0.476 155 G N 0.985 109.848 108.800 0.105 0.000 2.741 155 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.222 155 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.222 155 G C -2.595 172.307 174.900 0.004 0.000 1.364 155 G CA -0.854 44.278 45.100 0.053 0.000 0.866 155 G HN 0.230 nan 8.290 nan 0.000 0.555 156 P HA 0.045 nan 4.420 nan 0.000 0.263 156 P C 0.747 178.028 177.300 -0.032 0.000 1.168 156 P CA 1.089 64.166 63.100 -0.038 0.000 0.759 156 P CB 0.165 31.850 31.700 -0.024 0.000 0.782 157 N N 0.971 119.643 118.700 -0.047 0.000 4.307 157 N HA -0.275 4.460 4.740 -0.009 0.000 0.264 157 N C 0.953 176.415 175.510 -0.080 0.000 0.892 157 N CA 1.664 54.691 53.050 -0.039 0.000 0.997 157 N CB -1.519 36.997 38.487 0.048 0.000 0.808 157 N HN 0.800 nan 8.380 nan 0.000 0.600 158 G N -0.009 108.765 108.800 -0.043 0.000 2.565 158 G HA2 -0.331 3.623 3.960 -0.009 0.000 0.295 158 G HA3 -0.331 3.623 3.960 -0.009 0.000 0.295 158 G C 0.096 174.965 174.900 -0.052 0.000 1.165 158 G CA 0.489 45.576 45.100 -0.023 0.000 0.977 158 G HN 0.838 nan 8.290 nan 0.000 0.546 159 I N 2.742 123.316 120.570 0.007 0.000 2.494 159 I HA 0.147 4.311 4.170 -0.009 0.000 0.289 159 I C 1.738 177.812 176.117 -0.073 0.000 1.106 159 I CA -0.085 61.244 61.300 0.048 0.000 1.369 159 I CB 0.508 38.641 38.000 0.222 0.000 1.410 159 I HN 0.397 nan 8.210 nan 0.000 0.523 160 L N 6.461 127.578 121.223 -0.178 0.000 2.202 160 L HA 0.317 4.651 4.340 -0.009 0.000 0.205 160 L C 0.989 177.711 176.870 -0.246 0.000 1.083 160 L CA 0.364 55.012 54.840 -0.322 0.000 0.790 160 L CB -0.298 41.493 42.059 -0.448 0.000 0.942 160 L HN 0.790 nan 8.230 nan 0.000 0.452 161 A N -1.186 121.529 122.820 -0.175 0.000 2.456 161 A HA 0.587 4.901 4.320 -0.009 0.000 0.294 161 A C -1.550 176.007 177.584 -0.045 0.000 1.057 161 A CA -0.574 51.286 52.037 -0.295 0.000 0.623 161 A CB 0.871 19.491 19.000 -0.633 0.000 1.338 161 A HN 0.364 nan 8.150 nan 0.000 0.464 162 H N -1.839 117.210 119.070 -0.035 0.000 3.037 162 H HA 0.809 5.359 4.556 -0.010 0.000 0.336 162 H C -0.770 174.411 175.328 -0.245 0.000 1.323 162 H CA -0.556 55.421 56.048 -0.119 0.000 1.159 162 H CB 1.240 30.928 29.762 -0.124 0.000 1.882 162 H HN 1.829 nan 8.280 nan 0.000 0.535 163 A N 1.464 124.218 122.820 -0.109 0.000 2.527 163 A HA 0.675 4.990 4.320 -0.009 0.000 0.293 163 A C -1.888 175.483 177.584 -0.355 0.000 1.117 163 A CA -0.779 51.199 52.037 -0.099 0.000 0.723 163 A CB 1.645 20.694 19.000 0.080 0.000 1.313 163 A HN 0.385 nan 8.150 nan 0.000 0.411 164 F N 0.845 120.763 119.950 -0.053 0.000 2.450 164 F HA 0.454 4.975 4.527 -0.009 0.000 0.332 164 F C 1.096 176.872 175.800 -0.039 0.000 1.093 164 F CA -0.311 57.642 58.000 -0.079 0.000 1.003 164 F CB 1.682 40.635 39.000 -0.079 0.000 1.151 164 F HN 0.746 nan 8.300 nan 0.000 0.474 165 Q N 2.236 122.065 119.800 0.049 0.000 2.474 165 Q HA 0.255 4.590 4.340 -0.009 0.000 0.256 165 Q C -2.645 173.281 176.000 -0.122 0.000 1.048 165 Q CA -1.781 54.000 55.803 -0.036 0.000 0.922 165 Q CB -0.352 28.332 28.738 -0.090 0.000 1.288 165 Q HN 0.277 nan 8.270 nan 0.000 0.484 166 P HA 0.082 nan 4.420 nan 0.000 0.263 166 P C -0.412 176.432 177.300 -0.761 0.000 1.175 166 P CA 1.104 63.615 63.100 -0.980 0.000 0.761 166 P CB 0.364 31.346 31.700 -1.197 0.000 0.794 167 G N 1.777 110.050 108.800 -0.879 0.000 2.316 167 G HA2 0.395 4.350 3.960 -0.009 0.000 0.296 167 G HA3 0.395 4.350 3.960 -0.009 0.000 0.296 167 G C -1.558 173.253 174.900 -0.148 0.000 1.399 167 G CA -0.860 44.008 45.100 -0.386 0.000 0.833 167 G HN 0.530 nan 8.290 nan 0.000 0.565 168 Q N -0.195 119.582 119.800 -0.038 0.000 2.407 168 Q HA 0.699 5.033 4.340 -0.009 0.000 0.214 168 Q C 1.292 177.309 176.000 0.028 0.000 1.043 168 Q CA 0.756 56.591 55.803 0.052 0.000 0.983 168 Q CB 0.762 29.523 28.738 0.037 0.000 1.211 168 Q HN 2.531 nan 8.270 nan 0.000 0.564 169 G N 0.739 109.565 108.800 0.043 0.000 2.601 169 G HA2 -0.400 3.554 3.960 -0.009 0.000 0.306 169 G HA3 -0.400 3.554 3.960 -0.009 0.000 0.306 169 G C 0.621 175.515 174.900 -0.011 0.000 1.172 169 G CA 0.415 45.519 45.100 0.006 0.000 0.966 169 G HN 1.006 nan 8.290 nan 0.000 0.542 170 I N 3.280 123.778 120.570 -0.120 0.000 3.251 170 I HA 0.330 4.495 4.170 -0.009 0.000 0.277 170 I C 1.880 177.868 176.117 -0.214 0.000 1.268 170 I CA 1.008 62.147 61.300 -0.269 0.000 1.449 170 I CB -0.668 36.950 38.000 -0.637 0.000 1.083 170 I HN 0.712 nan 8.210 nan 0.000 0.464 171 G N 0.284 109.041 108.800 -0.070 0.000 2.321 171 G HA2 0.273 4.228 3.960 -0.009 0.000 0.237 171 G HA3 0.273 4.228 3.960 -0.009 0.000 0.237 171 G C 1.061 176.089 174.900 0.215 0.000 1.282 171 G CA 0.292 45.417 45.100 0.042 0.000 0.886 171 G HN 0.653 nan 8.290 nan 0.000 0.528 172 G N 2.144 111.124 108.800 0.301 0.000 2.267 172 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.257 172 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.257 172 G C 0.332 175.490 174.900 0.430 0.000 0.998 172 G CA 0.498 45.902 45.100 0.507 0.000 0.620 172 G HN 0.825 nan 8.290 nan 0.000 0.529 173 D N 1.146 121.758 120.400 0.353 0.000 2.399 173 D HA 0.576 5.210 4.640 -0.009 0.000 0.241 173 D C 0.531 177.015 176.300 0.307 0.000 1.133 173 D CA 1.155 55.346 54.000 0.318 0.000 0.890 173 D CB 1.256 42.193 40.800 0.229 0.000 1.201 173 D HN 0.904 nan 8.370 nan 0.000 0.432 174 A N 2.339 125.343 122.820 0.308 0.000 2.343 174 A HA 0.507 4.821 4.320 -0.009 0.000 0.308 174 A C -0.996 176.706 177.584 0.196 0.000 1.092 174 A CA -0.631 51.507 52.037 0.168 0.000 0.751 174 A CB 0.662 19.840 19.000 0.297 0.000 1.203 174 A HN 0.677 nan 8.150 nan 0.000 0.452 175 H N 0.653 119.702 119.070 -0.035 0.000 2.524 175 H HA 0.640 5.190 4.556 -0.010 0.000 0.353 175 H C -1.531 173.493 175.328 -0.507 0.000 1.136 175 H CA -0.561 55.479 56.048 -0.013 0.000 1.193 175 H CB 1.936 31.939 29.762 0.401 0.000 1.558 175 H HN 0.572 nan 8.280 nan 0.000 0.515 176 F N 0.490 120.247 119.950 -0.321 0.000 2.520 176 F HA 0.105 4.626 4.527 -0.010 0.000 0.322 176 F C 0.233 175.571 175.800 -0.769 0.000 1.103 176 F CA -1.088 56.524 58.000 -0.647 0.000 0.926 176 F CB 1.371 39.686 39.000 -1.141 0.000 1.154 176 F HN 0.498 nan 8.300 nan 0.000 0.453 177 D N 2.249 122.101 120.400 -0.914 0.000 2.363 177 D HA 0.164 4.798 4.640 -0.009 0.000 0.263 177 D C 1.021 177.415 176.300 0.157 0.000 1.258 177 D CA 0.310 53.817 54.000 -0.821 0.000 0.907 177 D CB 1.416 41.795 40.800 -0.703 0.000 1.107 177 D HN 0.703 nan 8.370 nan 0.000 0.495 178 A N 4.410 127.366 122.820 0.228 0.000 2.070 178 A HA -0.165 4.149 4.320 -0.009 0.000 0.220 178 A C 1.714 179.457 177.584 0.265 0.000 1.159 178 A CA 1.064 53.327 52.037 0.376 0.000 0.656 178 A CB -0.182 18.983 19.000 0.276 0.000 0.800 178 A HN 0.700 nan 8.150 nan 0.000 0.453 179 E N 0.164 120.449 120.200 0.142 0.000 2.502 179 E HA -0.011 4.333 4.350 -0.009 0.000 0.194 179 E C -0.109 176.458 176.600 -0.055 0.000 1.062 179 E CA -0.079 56.353 56.400 0.055 0.000 0.867 179 E CB 0.162 29.893 29.700 0.052 0.000 0.888 179 E HN 0.576 nan 8.360 nan 0.000 0.510 180 E N 0.944 121.044 120.200 -0.167 0.000 2.345 180 E HA 0.127 4.471 4.350 -0.009 0.000 0.259 180 E C -0.153 176.125 176.600 -0.537 0.000 1.117 180 E CA 0.009 56.118 56.400 -0.486 0.000 0.913 180 E CB 0.914 29.948 29.700 -1.109 0.000 1.057 180 E HN -0.174 nan 8.360 nan 0.000 0.432 181 T N 1.665 115.949 114.554 -0.450 0.000 2.749 181 T HA 0.235 4.579 4.350 -0.009 0.000 0.295 181 T C -0.605 173.838 174.700 -0.428 0.000 0.936 181 T CA -0.198 61.725 62.100 -0.294 0.000 1.060 181 T CB 0.044 68.793 68.868 -0.199 0.000 0.904 181 T HN 0.203 nan 8.240 nan 0.000 0.500 182 W N 2.595 123.913 121.300 0.030 0.000 2.529 182 W HA 0.529 5.182 4.660 -0.012 0.000 0.321 182 W C 0.705 177.236 176.519 0.019 0.000 1.047 182 W CA -0.726 56.647 57.345 0.047 0.000 1.216 182 W CB 1.492 30.978 29.460 0.043 0.000 1.357 182 W HN 0.701 nan 8.180 nan 0.000 0.489 183 T N -1.292 113.437 114.554 0.292 0.000 2.804 183 T HA 0.418 4.762 4.350 -0.009 0.000 0.290 183 T C -0.285 174.533 174.700 0.196 0.000 1.099 183 T CA -1.046 61.155 62.100 0.169 0.000 1.011 183 T CB 1.484 70.393 68.868 0.068 0.000 1.291 183 T HN 0.580 nan 8.240 nan 0.000 0.523 184 N N -0.401 118.381 118.700 0.137 0.000 2.517 184 N HA 0.314 5.048 4.740 -0.009 0.000 0.285 184 N C 0.064 175.651 175.510 0.127 0.000 1.528 184 N CA -0.703 52.438 53.050 0.151 0.000 0.892 184 N CB 0.929 39.479 38.487 0.106 0.000 1.356 184 N HN 0.865 nan 8.380 nan 0.000 0.495 185 T N -3.292 111.320 114.554 0.097 0.000 2.693 185 T HA 0.281 4.625 4.350 -0.009 0.000 0.278 185 T C 1.192 175.784 174.700 -0.179 0.000 0.994 185 T CA -0.113 61.987 62.100 0.000 0.000 1.033 185 T CB 1.107 69.938 68.868 -0.061 0.000 1.342 185 T HN 0.029 nan 8.240 nan 0.000 0.538 186 S N -0.310 115.071 115.700 -0.531 0.000 2.522 186 S HA 0.325 4.789 4.470 -0.009 0.000 0.227 186 S C 1.100 175.253 174.600 -0.745 0.000 0.986 186 S CA -0.066 57.304 58.200 -1.384 0.000 0.929 186 S CB -0.912 61.651 63.200 -1.061 0.000 0.769 186 S HN 1.132 nan 8.310 nan 0.000 0.529 187 A N 2.130 124.726 122.820 -0.374 0.000 2.388 187 A HA 0.485 4.800 4.320 -0.009 0.000 0.257 187 A C 0.046 177.475 177.584 -0.258 0.000 1.095 187 A CA -0.655 51.220 52.037 -0.269 0.000 0.791 187 A CB -0.095 18.789 19.000 -0.194 0.000 1.029 187 A HN 0.379 nan 8.150 nan 0.000 0.489 188 N N 0.790 119.259 118.700 -0.385 0.000 2.454 188 N HA 0.276 5.010 4.740 -0.009 0.000 0.260 188 N C -1.268 173.869 175.510 -0.622 0.000 1.218 188 N CA 0.946 53.526 53.050 -0.783 0.000 0.904 188 N CB -0.061 37.623 38.487 -1.338 0.000 1.065 188 N HN 0.540 nan 8.380 nan 0.000 0.462 189 Y N 0.277 120.358 120.300 -0.366 0.000 2.409 189 Y HA 0.266 4.810 4.550 -0.010 0.000 0.343 189 Y C 0.698 176.626 175.900 0.046 0.000 0.973 189 Y CA -0.950 56.920 58.100 -0.384 0.000 1.064 189 Y CB 1.203 39.214 38.460 -0.749 0.000 1.207 189 Y HN 0.429 nan 8.280 nan 0.000 0.452 190 N N 3.657 122.599 118.700 0.404 0.000 2.416 190 N HA -0.047 4.687 4.740 -0.009 0.000 0.265 190 N C 0.810 176.611 175.510 0.486 0.000 1.195 190 N CA 0.092 53.419 53.050 0.463 0.000 0.943 190 N CB 0.861 39.691 38.487 0.572 0.000 1.115 190 N HN 0.837 nan 8.380 nan 0.000 0.481 191 L N 6.789 128.288 121.223 0.458 0.000 2.042 191 L HA -0.127 4.207 4.340 -0.009 0.000 0.210 191 L C 1.897 178.819 176.870 0.087 0.000 1.076 191 L CA 1.741 56.739 54.840 0.263 0.000 0.749 191 L CB -1.074 41.039 42.059 0.090 0.000 0.893 191 L HN 0.653 nan 8.230 nan 0.000 0.432 192 F N -0.241 119.723 119.950 0.022 0.000 2.091 192 F HA -0.261 4.260 4.527 -0.011 0.000 0.299 192 F C 2.018 177.769 175.800 -0.082 0.000 1.103 192 F CA 2.070 60.037 58.000 -0.054 0.000 1.228 192 F CB -0.629 38.350 39.000 -0.034 0.000 0.984 192 F HN 0.093 nan 8.300 nan 0.000 0.477 193 L N -0.453 120.542 121.223 -0.380 0.000 2.017 193 L HA -0.206 4.128 4.340 -0.009 0.000 0.208 193 L C 2.442 179.203 176.870 -0.182 0.000 1.073 193 L CA 1.234 55.777 54.840 -0.496 0.000 0.745 193 L CB -0.911 41.042 42.059 -0.177 0.000 0.894 193 L HN 0.061 nan 8.230 nan 0.000 0.432 194 V N 0.059 120.035 119.914 0.103 0.000 2.343 194 V HA -0.276 3.838 4.120 -0.009 0.000 0.247 194 V C 2.747 178.866 176.094 0.042 0.000 1.051 194 V CA 1.773 64.184 62.300 0.185 0.000 1.036 194 V CB -0.938 31.132 31.823 0.412 0.000 0.654 194 V HN 0.473 nan 8.190 nan 0.000 0.451 195 A N 0.163 122.900 122.820 -0.138 0.000 1.877 195 A HA -0.126 4.188 4.320 -0.009 0.000 0.216 195 A C 2.464 179.508 177.584 -0.899 0.000 1.186 195 A CA 2.148 53.849 52.037 -0.560 0.000 0.620 195 A CB -0.905 17.643 19.000 -0.753 0.000 0.822 195 A HN 0.570 nan 8.150 nan 0.000 0.443 196 A N -0.786 121.698 122.820 -0.560 0.000 1.908 196 A HA -0.245 4.070 4.320 -0.009 0.000 0.218 196 A C 2.030 179.665 177.584 0.085 0.000 1.181 196 A CA 2.298 54.184 52.037 -0.251 0.000 0.627 196 A CB -0.987 17.700 19.000 -0.522 0.000 0.818 196 A HN 0.835 nan 8.150 nan 0.000 0.445 197 H N -0.562 118.442 119.070 -0.110 0.000 2.293 197 H HA -0.096 4.454 4.556 -0.011 0.000 0.300 197 H C 2.010 177.269 175.328 -0.116 0.000 1.082 197 H CA 1.838 57.880 56.048 -0.009 0.000 1.308 197 H CB 0.033 29.794 29.762 -0.002 0.000 1.375 197 H HN 0.368 nan 8.280 nan 0.000 0.495 198 E N 0.119 120.296 120.200 -0.037 0.000 2.118 198 E HA -0.146 4.198 4.350 -0.009 0.000 0.195 198 E C 2.016 178.580 176.600 -0.060 0.000 0.992 198 E CA 0.714 57.071 56.400 -0.073 0.000 0.804 198 E CB -0.347 29.211 29.700 -0.237 0.000 0.741 198 E HN 0.519 nan 8.360 nan 0.000 0.458 199 F N 0.577 120.446 119.950 -0.136 0.000 2.293 199 F HA 0.003 4.523 4.527 -0.011 0.000 0.300 199 F C 2.409 177.912 175.800 -0.495 0.000 1.086 199 F CA 0.818 58.653 58.000 -0.275 0.000 1.375 199 F CB -1.345 37.372 39.000 -0.473 0.000 1.045 199 F HN 0.047 nan 8.300 nan 0.000 0.516 200 G N -0.600 107.951 108.800 -0.416 0.000 2.418 200 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.217 200 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.217 200 G C 1.603 176.225 174.900 -0.463 0.000 1.158 200 G CA 0.845 45.438 45.100 -0.846 0.000 0.771 200 G HN 0.333 nan 8.290 nan 0.000 0.545 201 H N 0.840 119.773 119.070 -0.228 0.000 2.389 201 H HA 0.022 4.573 4.556 -0.008 0.000 0.299 201 H C 2.972 178.270 175.328 -0.049 0.000 1.081 201 H CA 1.296 57.246 56.048 -0.164 0.000 1.345 201 H CB -0.455 29.207 29.762 -0.167 0.000 1.393 201 H HN 0.275 nan 8.280 nan 0.000 0.520 202 S N 0.488 116.286 115.700 0.163 0.000 2.419 202 S HA -0.052 4.413 4.470 -0.009 0.000 0.235 202 S C 2.142 176.978 174.600 0.393 0.000 1.019 202 S CA 0.632 59.006 58.200 0.291 0.000 0.982 202 S CB -0.084 63.333 63.200 0.361 0.000 0.789 202 S HN 0.293 nan 8.310 nan 0.000 0.490 203 L N -0.094 121.253 121.223 0.207 0.000 2.585 203 L HA 0.285 4.619 4.340 -0.009 0.000 0.226 203 L C 1.626 178.653 176.870 0.260 0.000 1.113 203 L CA 0.421 55.464 54.840 0.337 0.000 0.876 203 L CB -0.011 42.092 42.059 0.074 0.000 1.072 203 L HN 0.485 nan 8.230 nan 0.000 0.468 204 G N 0.130 108.976 108.800 0.077 0.000 2.168 204 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.197 204 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.197 204 G C 0.061 174.946 174.900 -0.026 0.000 0.997 204 G CA -0.558 44.544 45.100 0.002 0.000 0.658 204 G HN 0.113 nan 8.290 nan 0.000 0.513 205 L N 0.898 122.089 121.223 -0.053 0.000 2.375 205 L HA 0.718 5.052 4.340 -0.009 0.000 0.271 205 L C 1.065 177.923 176.870 -0.021 0.000 1.107 205 L CA -0.069 54.737 54.840 -0.058 0.000 0.806 205 L CB 1.422 43.414 42.059 -0.111 0.000 1.146 205 L HN 0.348 nan 8.230 nan 0.000 0.447 206 A N 1.956 124.765 122.820 -0.018 0.000 2.420 206 A HA 0.466 4.780 4.320 -0.009 0.000 0.291 206 A C -0.534 177.045 177.584 -0.008 0.000 1.228 206 A CA -0.441 51.573 52.037 -0.039 0.000 0.933 206 A CB 0.247 19.226 19.000 -0.035 0.000 1.428 206 A HN 0.773 nan 8.150 nan 0.000 0.493 207 H N -0.617 118.522 119.070 0.115 0.000 2.615 207 H HA 0.432 4.982 4.556 -0.010 0.000 0.363 207 H C 0.244 175.613 175.328 0.067 0.000 1.148 207 H CA 0.589 56.695 56.048 0.096 0.000 1.401 207 H CB 1.027 30.829 29.762 0.068 0.000 1.461 207 H HN 0.553 nan 8.280 nan 0.000 0.588 208 S N 0.289 116.134 115.700 0.241 0.000 2.593 208 S HA 0.167 4.632 4.470 -0.009 0.000 0.297 208 S C 0.699 175.409 174.600 0.184 0.000 1.112 208 S CA -0.767 57.547 58.200 0.190 0.000 1.043 208 S CB 1.335 64.661 63.200 0.210 0.000 1.054 208 S HN 0.636 nan 8.310 nan 0.000 0.516 209 S N 1.680 117.484 115.700 0.174 0.000 2.528 209 S HA 0.098 4.562 4.470 -0.009 0.000 0.219 209 S C 0.246 175.026 174.600 0.298 0.000 0.985 209 S CA -0.139 58.180 58.200 0.198 0.000 0.914 209 S CB -0.148 63.127 63.200 0.125 0.000 0.776 209 S HN 0.802 nan 8.310 nan 0.000 0.526 210 D N 2.921 123.469 120.400 0.247 0.000 2.358 210 D HA 0.070 4.704 4.640 -0.009 0.000 0.258 210 D C -1.477 174.902 176.300 0.131 0.000 1.223 210 D CA -1.782 52.312 54.000 0.156 0.000 0.886 210 D CB 1.381 42.245 40.800 0.106 0.000 1.120 210 D HN 0.088 nan 8.370 nan 0.000 0.482 211 P HA -0.062 nan 4.420 nan 0.000 0.222 211 P C 1.007 178.054 177.300 -0.422 0.000 1.147 211 P CA 0.643 63.318 63.100 -0.707 0.000 0.790 211 P CB 0.307 31.711 31.700 -0.495 0.000 0.780 212 G N -0.692 108.009 108.800 -0.165 0.000 3.088 212 G HA2 0.325 4.279 3.960 -0.009 0.000 0.217 212 G HA3 0.325 4.279 3.960 -0.009 0.000 0.217 212 G C 0.636 175.526 174.900 -0.016 0.000 1.159 212 G CA 0.209 45.252 45.100 -0.095 0.000 0.760 212 G HN 0.444 nan 8.290 nan 0.000 0.550 213 A N 0.226 123.075 122.820 0.048 0.000 2.388 213 A HA 0.508 4.823 4.320 -0.009 0.000 0.257 213 A C 1.343 179.031 177.584 0.174 0.000 1.095 213 A CA -0.514 51.592 52.037 0.115 0.000 0.791 213 A CB 0.731 19.831 19.000 0.167 0.000 1.029 213 A HN 0.337 nan 8.150 nan 0.000 0.489 214 L N 2.138 123.460 121.223 0.165 0.000 2.131 214 L HA -0.087 4.247 4.340 -0.009 0.000 0.210 214 L C 1.614 178.699 176.870 0.360 0.000 1.092 214 L CA 1.890 56.856 54.840 0.210 0.000 0.759 214 L CB -0.373 41.764 42.059 0.129 0.000 0.903 214 L HN 0.660 nan 8.230 nan 0.000 0.435 215 M N -0.951 118.834 119.600 0.309 0.000 2.581 215 M HA 0.054 4.529 4.480 -0.009 0.000 0.224 215 M C -0.102 176.467 176.300 0.449 0.000 1.171 215 M CA -0.393 55.084 55.300 0.295 0.000 0.993 215 M CB -1.665 31.024 32.600 0.148 0.000 1.685 215 M HN 0.166 nan 8.290 nan 0.000 0.479 216 Y N 2.435 122.892 120.300 0.261 0.000 2.578 216 Y HA 0.048 4.593 4.550 -0.007 0.000 0.339 216 Y C -1.394 174.569 175.900 0.105 0.000 1.231 216 Y CA -0.938 57.248 58.100 0.143 0.000 1.461 216 Y CB 0.482 38.978 38.460 0.060 0.000 1.323 216 Y HN 0.085 nan 8.280 nan 0.000 0.590 217 P HA -0.087 nan 4.420 nan 0.000 0.222 217 P C -0.904 176.166 177.300 -0.383 0.000 1.147 217 P CA 1.481 64.109 63.100 -0.787 0.000 0.790 217 P CB 0.275 31.460 31.700 -0.858 0.000 0.780 218 N N -1.941 116.657 118.700 -0.170 0.000 2.284 218 N HA 0.228 4.962 4.740 -0.009 0.000 0.300 218 N C -1.054 174.577 175.510 0.202 0.000 1.047 218 N CA -0.850 52.244 53.050 0.072 0.000 0.821 218 N CB 1.055 39.628 38.487 0.142 0.000 1.337 218 N HN -0.117 nan 8.380 nan 0.000 0.482 219 Y N 2.372 122.699 120.300 0.045 0.000 2.610 219 Y HA 0.344 4.890 4.550 -0.007 0.000 0.332 219 Y C -0.565 175.406 175.900 0.119 0.000 1.201 219 Y CA -0.248 57.898 58.100 0.076 0.000 1.465 219 Y CB 0.363 38.910 38.460 0.145 0.000 1.283 219 Y HN 0.509 nan 8.280 nan 0.000 0.563 220 A N 7.185 129.638 122.820 -0.611 0.000 2.465 220 A HA 0.411 4.726 4.320 -0.009 0.000 0.292 220 A C -1.660 175.556 177.584 -0.615 0.000 1.041 220 A CA -0.726 51.068 52.037 -0.405 0.000 0.718 220 A CB 0.217 19.109 19.000 -0.180 0.000 1.266 220 A HN 0.744 nan 8.150 nan 0.000 0.403 221 F N 3.369 123.031 119.950 -0.480 0.000 2.518 221 F HA 0.601 5.123 4.527 -0.008 0.000 0.359 221 F C 0.417 176.126 175.800 -0.152 0.000 1.118 221 F CA 0.597 58.427 58.000 -0.283 0.000 1.287 221 F CB 0.603 39.569 39.000 -0.057 0.000 1.132 221 F HN 0.553 nan 8.300 nan 0.000 0.587 222 R N 3.518 123.351 120.500 -1.113 0.000 2.725 222 R HA 0.216 4.551 4.340 -0.009 0.000 0.277 222 R C -0.953 174.737 176.300 -1.017 0.000 0.987 222 R CA -1.097 54.593 56.100 -0.683 0.000 0.901 222 R CB 1.365 31.539 30.300 -0.210 0.000 1.207 222 R HN 0.574 nan 8.270 nan 0.000 0.463 223 E N 1.644 121.582 120.200 -0.438 0.000 2.558 223 E HA -0.042 4.302 4.350 -0.009 0.000 0.255 223 E C 0.801 177.365 176.600 -0.061 0.000 0.968 223 E CA 0.599 56.888 56.400 -0.184 0.000 0.939 223 E CB 0.581 30.289 29.700 0.012 0.000 0.921 223 E HN 0.690 nan 8.360 nan 0.000 0.477 224 T N -1.702 112.848 114.554 -0.007 0.000 3.014 224 T HA -0.068 4.277 4.350 -0.009 0.000 0.250 224 T C 1.673 176.373 174.700 0.001 0.000 1.060 224 T CA 0.478 62.614 62.100 0.060 0.000 1.040 224 T CB 0.030 68.956 68.868 0.096 0.000 0.971 224 T HN 0.306 nan 8.240 nan 0.000 0.497 225 S N 2.724 118.442 115.700 0.029 0.000 2.402 225 S HA -0.105 4.359 4.470 -0.009 0.000 0.233 225 S C 1.270 175.859 174.600 -0.018 0.000 1.030 225 S CA 0.923 59.120 58.200 -0.005 0.000 1.003 225 S CB -0.524 62.690 63.200 0.024 0.000 0.813 225 S HN 0.621 nan 8.310 nan 0.000 0.477 226 N N -0.294 118.416 118.700 0.017 0.000 2.588 226 N HA 0.172 4.906 4.740 -0.009 0.000 0.298 226 N C -1.450 174.081 175.510 0.034 0.000 1.718 226 N CA -0.256 52.799 53.050 0.007 0.000 0.888 226 N CB 0.622 39.107 38.487 -0.005 0.000 1.389 226 N HN 0.415 nan 8.380 nan 0.000 0.491 227 Y N 2.966 123.240 120.300 -0.044 0.000 2.442 227 Y HA 0.103 4.649 4.550 -0.006 0.000 0.330 227 Y C 0.563 176.482 175.900 0.033 0.000 1.129 227 Y CA -0.003 58.110 58.100 0.022 0.000 1.365 227 Y CB 0.491 39.060 38.460 0.181 0.000 1.233 227 Y HN 0.082 nan 8.280 nan 0.000 0.529 228 S N 5.697 121.132 115.700 -0.442 0.000 2.568 228 S HA 0.451 4.915 4.470 -0.009 0.000 0.293 228 S C -1.195 173.087 174.600 -0.530 0.000 1.089 228 S CA -1.171 56.853 58.200 -0.292 0.000 0.945 228 S CB 1.626 64.712 63.200 -0.190 0.000 1.077 228 S HN 0.695 nan 8.310 nan 0.000 0.485 229 L N 2.438 123.471 121.223 -0.317 0.000 2.601 229 L HA 0.284 4.618 4.340 -0.009 0.000 0.277 229 L C -2.320 174.375 176.870 -0.293 0.000 1.219 229 L CA -0.738 53.898 54.840 -0.340 0.000 0.915 229 L CB -0.515 41.346 42.059 -0.330 0.000 1.160 229 L HN 0.530 nan 8.230 nan 0.000 0.494 230 P HA 0.045 nan 4.420 nan 0.000 0.270 230 P C 0.036 177.282 177.300 -0.090 0.000 1.223 230 P CA -0.288 62.709 63.100 -0.172 0.000 0.785 230 P CB 0.557 32.196 31.700 -0.101 0.000 0.923 231 Q N 1.524 121.287 119.800 -0.061 0.000 2.077 231 Q HA -0.257 4.077 4.340 -0.009 0.000 0.206 231 Q C 1.567 177.575 176.000 0.014 0.000 0.989 231 Q CA 2.229 58.019 55.803 -0.022 0.000 0.853 231 Q CB -1.044 27.684 28.738 -0.017 0.000 0.907 231 Q HN 0.483 nan 8.270 nan 0.000 0.418 232 D N -0.635 119.781 120.400 0.028 0.000 2.144 232 D HA -0.156 4.478 4.640 -0.009 0.000 0.199 232 D C 1.024 177.382 176.300 0.097 0.000 0.984 232 D CA 1.461 55.499 54.000 0.063 0.000 0.834 232 D CB -0.061 40.785 40.800 0.077 0.000 0.955 232 D HN 0.343 nan 8.370 nan 0.000 0.465 233 D N -0.234 120.221 120.400 0.091 0.000 2.183 233 D HA -0.086 4.548 4.640 -0.009 0.000 0.203 233 D C 2.260 178.676 176.300 0.193 0.000 0.969 233 D CA 0.482 54.580 54.000 0.164 0.000 0.842 233 D CB 0.043 40.869 40.800 0.044 0.000 0.957 233 D HN 0.393 nan 8.370 nan 0.000 0.484 234 I N 1.592 122.216 120.570 0.089 0.000 2.252 234 I HA -0.221 3.944 4.170 -0.009 0.000 0.245 234 I C 1.862 178.059 176.117 0.134 0.000 1.102 234 I CA 1.010 62.373 61.300 0.106 0.000 1.385 234 I CB -0.112 37.914 38.000 0.042 0.000 1.064 234 I HN -0.160 nan 8.210 nan 0.000 0.414 235 D N 0.894 121.357 120.400 0.105 0.000 2.178 235 D HA -0.118 4.517 4.640 -0.009 0.000 0.202 235 D C 2.159 178.529 176.300 0.117 0.000 0.974 235 D CA 1.489 55.546 54.000 0.095 0.000 0.841 235 D CB -0.416 40.427 40.800 0.071 0.000 0.953 235 D HN 0.408 nan 8.370 nan 0.000 0.478 236 G N 1.870 110.762 108.800 0.154 0.000 2.404 236 G HA2 -0.184 3.770 3.960 -0.009 0.000 0.215 236 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.215 236 G C 1.625 176.637 174.900 0.187 0.000 1.174 236 G CA 0.717 45.913 45.100 0.160 0.000 0.780 236 G HN 0.339 nan 8.290 nan 0.000 0.537 237 I N -0.812 119.937 120.570 0.298 0.000 2.353 237 I HA -0.069 4.095 4.170 -0.009 0.000 0.248 237 I C 2.028 178.319 176.117 0.291 0.000 1.119 237 I CA 1.485 63.002 61.300 0.361 0.000 1.417 237 I CB -0.877 37.447 38.000 0.539 0.000 1.078 237 I HN 0.115 nan 8.210 nan 0.000 0.421 238 Q N 1.566 121.495 119.800 0.215 0.000 2.124 238 Q HA -0.058 4.276 4.340 -0.009 0.000 0.202 238 Q C 2.429 178.490 176.000 0.101 0.000 0.977 238 Q CA 1.994 57.892 55.803 0.157 0.000 0.850 238 Q CB -0.284 28.525 28.738 0.119 0.000 0.901 238 Q HN 0.729 nan 8.270 nan 0.000 0.429 239 A N 0.427 123.292 122.820 0.076 0.000 2.019 239 A HA -0.134 4.180 4.320 -0.009 0.000 0.219 239 A C 2.007 179.571 177.584 -0.033 0.000 1.164 239 A CA 1.050 53.103 52.037 0.026 0.000 0.644 239 A CB -0.381 18.634 19.000 0.025 0.000 0.805 239 A HN 0.307 nan 8.150 nan 0.000 0.449 240 I N -3.280 117.245 120.570 -0.074 0.000 2.556 240 I HA -0.056 4.108 4.170 -0.009 0.000 0.251 240 I C 1.651 177.511 176.117 -0.427 0.000 1.105 240 I CA 0.932 62.044 61.300 -0.315 0.000 1.436 240 I CB -0.046 37.643 38.000 -0.519 0.000 1.139 240 I HN 0.336 nan 8.210 nan 0.000 0.438 241 Y N 1.005 121.349 120.300 0.074 0.000 2.467 241 Y HA 0.456 5.000 4.550 -0.010 0.000 0.250 241 Y C 1.312 177.248 175.900 0.061 0.000 1.155 241 Y CA 0.065 58.208 58.100 0.072 0.000 1.249 241 Y CB -0.045 38.469 38.460 0.090 0.000 1.146 241 Y HN 0.193 nan 8.280 nan 0.000 0.524 242 G N 0.000 108.900 108.800 0.167 0.000 5.446 242 G HA2 0.000 3.954 3.960 -0.009 0.000 0.244 242 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 242 G CA 0.000 45.174 45.100 0.123 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925