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 1kbc_1_A DATA FIRST_RESID 79 DATA SEQUENCE FMLTPGNPKW ERTNLTYRIR NYTPQLSEAE VERAIKDAFE LWSVASPLIF DATA SEQUENCE TRISQGEADI NIAFYQRDHG DNSPFDGPNG ILAHAFQPGQ GIGGDAHFDA DATA SEQUENCE EETWTNTSAN YNLFLVAAHE FGHSLGLAHS SDPGALMYPN YAFRETSNYS DATA SEQUENCE LPQDDIDGIQ AIYG 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 79 F HA 0.000 nan 4.527 nan 0.000 0.279 79 F C 0.000 175.845 175.800 0.076 0.000 0.967 79 F CA 0.000 58.055 58.000 0.091 0.000 1.383 79 F CB 0.000 39.056 39.000 0.094 0.000 1.145 80 M N 3.310 123.093 119.600 0.306 0.000 2.386 80 M HA 0.499 4.979 4.480 0.000 0.000 0.293 80 M C -1.293 175.140 176.300 0.222 0.000 1.120 80 M CA -0.444 54.958 55.300 0.169 0.000 0.909 80 M CB 2.253 34.913 32.600 0.100 0.000 1.661 80 M HN 0.736 nan 8.290 nan 0.000 0.452 81 L N 1.365 122.693 121.223 0.175 0.000 2.379 81 L HA 0.451 4.792 4.340 0.000 0.000 0.269 81 L C 0.687 177.585 176.870 0.047 0.000 1.084 81 L CA -0.602 54.309 54.840 0.117 0.000 0.802 81 L CB 1.211 43.330 42.059 0.100 0.000 1.175 81 L HN 0.646 nan 8.230 nan 0.000 0.448 82 T N 3.292 117.855 114.554 0.016 0.000 2.902 82 T HA 0.105 4.455 4.350 0.000 0.000 0.301 82 T C -2.233 172.449 174.700 -0.029 0.000 1.012 82 T CA -0.670 61.418 62.100 -0.020 0.000 1.151 82 T CB 0.248 69.093 68.868 -0.039 0.000 0.946 82 T HN 0.380 nan 8.240 nan 0.000 0.542 83 P HA 0.103 nan 4.420 nan 0.000 0.262 83 P C 0.953 178.227 177.300 -0.043 0.000 1.182 83 P CA 0.534 63.613 63.100 -0.035 0.000 0.761 83 P CB 0.269 31.946 31.700 -0.038 0.000 0.795 84 G N 3.327 112.104 108.800 -0.039 0.000 2.175 84 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 84 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 84 G C 0.340 175.208 174.900 -0.052 0.000 0.982 84 G CA 0.098 45.171 45.100 -0.045 0.000 0.641 84 G HN 0.664 nan 8.290 nan 0.000 0.527 85 N N 0.149 118.819 118.700 -0.050 0.000 2.686 85 N HA -0.141 4.600 4.740 0.000 0.000 0.261 85 N C -1.962 173.494 175.510 -0.090 0.000 1.001 85 N CA 0.610 53.623 53.050 -0.062 0.000 0.764 85 N CB -0.626 37.828 38.487 -0.054 0.000 0.898 85 N HN 0.654 nan 8.380 nan 0.000 0.544 86 P HA 0.149 nan 4.420 nan 0.000 0.272 86 P C -0.472 176.731 177.300 -0.162 0.000 1.223 86 P CA 0.334 63.351 63.100 -0.139 0.000 0.784 86 P CB 1.072 32.681 31.700 -0.153 0.000 0.923 87 K N 0.127 120.418 120.400 -0.182 0.000 2.587 87 K HA 0.471 4.791 4.320 0.000 0.000 0.276 87 K C -1.635 174.938 176.600 -0.045 0.000 0.956 87 K CA -0.877 55.346 56.287 -0.107 0.000 0.857 87 K CB 0.436 32.835 32.500 -0.168 0.000 1.431 87 K HN 0.209 nan 8.250 nan 0.000 0.420 88 W N 1.929 123.386 121.300 0.263 0.000 2.218 88 W HA 0.224 4.884 4.660 0.000 0.000 0.326 88 W C 0.981 177.602 176.519 0.170 0.000 1.276 88 W CA -0.184 57.266 57.345 0.174 0.000 1.210 88 W CB 0.765 30.294 29.460 0.114 0.000 1.143 88 W HN 0.650 nan 8.180 nan 0.000 0.563 89 E N 1.263 121.656 120.200 0.321 0.000 2.385 89 E HA 0.006 4.356 4.350 0.000 0.000 0.194 89 E C 0.459 177.158 176.600 0.164 0.000 1.013 89 E CA 0.408 56.926 56.400 0.197 0.000 0.866 89 E CB 0.169 29.944 29.700 0.124 0.000 0.832 89 E HN 0.375 nan 8.360 nan 0.000 0.500 90 R N 0.582 121.185 120.500 0.171 0.000 2.664 90 R HA 0.211 4.551 4.340 0.000 0.000 0.286 90 R C 0.874 177.155 176.300 -0.031 0.000 0.967 90 R CA 0.176 56.307 56.100 0.053 0.000 0.933 90 R CB 0.935 31.251 30.300 0.027 0.000 1.146 90 R HN -0.071 nan 8.270 nan 0.000 0.468 91 T N -0.900 113.594 114.554 -0.100 0.000 3.044 91 T HA 0.130 4.481 4.350 0.000 0.000 0.250 91 T C 0.250 174.749 174.700 -0.336 0.000 1.081 91 T CA 0.054 62.024 62.100 -0.218 0.000 1.040 91 T CB -0.097 68.677 68.868 -0.157 0.000 0.962 91 T HN 0.517 nan 8.240 nan 0.000 0.506 92 N N 1.134 119.670 118.700 -0.273 0.000 2.501 92 N HA 0.570 5.310 4.740 0.000 0.000 0.245 92 N C -1.327 173.980 175.510 -0.338 0.000 0.974 92 N CA -0.465 52.401 53.050 -0.307 0.000 0.941 92 N CB 0.929 39.298 38.487 -0.197 0.000 1.122 92 N HN 0.281 nan 8.380 nan 0.000 0.507 93 L N 1.268 122.208 121.223 -0.472 0.000 2.342 93 L HA 0.611 4.951 4.340 0.000 0.000 0.271 93 L C 0.498 177.197 176.870 -0.286 0.000 1.008 93 L CA -0.944 53.630 54.840 -0.443 0.000 0.818 93 L CB 1.899 43.579 42.059 -0.633 0.000 1.296 93 L HN 0.425 nan 8.230 nan 0.000 0.427 94 T N -1.673 112.747 114.554 -0.223 0.000 2.945 94 T HA 0.690 5.041 4.350 0.000 0.000 0.286 94 T C -0.806 173.858 174.700 -0.061 0.000 1.025 94 T CA -0.612 61.395 62.100 -0.156 0.000 1.039 94 T CB 1.649 70.430 68.868 -0.146 0.000 1.068 94 T HN 0.520 nan 8.240 nan 0.000 0.497 95 Y N -1.073 119.121 120.300 -0.176 0.000 2.562 95 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 95 Y C -0.770 175.120 175.900 -0.016 0.000 1.045 95 Y CA -1.540 56.499 58.100 -0.101 0.000 1.028 95 Y CB 1.758 40.109 38.460 -0.182 0.000 1.297 95 Y HN 0.985 nan 8.280 nan 0.000 0.463 96 R N 3.092 123.718 120.500 0.210 0.000 2.604 96 R HA 0.637 4.977 4.340 0.000 0.000 0.281 96 R C -2.060 174.349 176.300 0.181 0.000 1.020 96 R CA -0.757 55.407 56.100 0.107 0.000 0.899 96 R CB 1.612 31.947 30.300 0.057 0.000 1.205 96 R HN 0.942 nan 8.270 nan 0.000 0.450 97 I N 5.924 126.568 120.570 0.124 0.000 2.287 97 I HA 0.219 4.389 4.170 0.000 0.000 0.290 97 I C 1.318 177.394 176.117 -0.068 0.000 1.069 97 I CA -0.467 60.836 61.300 0.005 0.000 1.237 97 I CB 1.222 39.156 38.000 -0.110 0.000 1.418 97 I HN 0.594 nan 8.210 nan 0.000 0.481 98 R N 3.899 124.384 120.500 -0.026 0.000 2.148 98 R HA -0.001 4.339 4.340 0.000 0.000 0.223 98 R C 0.174 176.465 176.300 -0.014 0.000 1.088 98 R CA 0.696 56.800 56.100 0.006 0.000 0.985 98 R CB -0.332 29.997 30.300 0.048 0.000 0.880 98 R HN 0.748 nan 8.270 nan 0.000 0.451 99 N N -1.367 117.270 118.700 -0.104 0.000 3.106 99 N HA 0.147 4.887 4.740 0.000 0.000 0.253 99 N C -1.441 173.964 175.510 -0.175 0.000 1.506 99 N CA -0.765 52.272 53.050 -0.021 0.000 0.876 99 N CB 0.640 39.158 38.487 0.052 0.000 1.452 99 N HN -0.166 nan 8.380 nan 0.000 0.542 100 Y N -1.477 118.829 120.300 0.010 0.000 2.605 100 Y HA 0.620 5.171 4.550 0.000 0.000 0.343 100 Y C 0.464 176.002 175.900 -0.603 0.000 1.036 100 Y CA -0.857 57.118 58.100 -0.209 0.000 1.065 100 Y CB 1.990 40.372 38.460 -0.129 0.000 1.288 100 Y HN 0.635 nan 8.280 nan 0.000 0.481 101 T N 3.198 117.208 114.554 -0.907 0.000 2.882 101 T HA 0.268 4.618 4.350 0.000 0.000 0.287 101 T C -1.690 172.853 174.700 -0.262 0.000 0.992 101 T CA -2.163 59.491 62.100 -0.745 0.000 1.076 101 T CB 0.884 69.228 68.868 -0.874 0.000 0.961 101 T HN 0.490 nan 8.240 nan 0.000 0.490 102 P HA -0.039 nan 4.420 nan 0.000 0.230 102 P C 0.973 178.243 177.300 -0.050 0.000 1.158 102 P CA 0.537 63.593 63.100 -0.073 0.000 0.769 102 P CB 0.329 32.001 31.700 -0.047 0.000 0.807 103 Q N -0.243 119.535 119.800 -0.036 0.000 2.226 103 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 103 Q C 1.268 177.274 176.000 0.009 0.000 0.975 103 Q CA 0.837 56.643 55.803 0.005 0.000 0.866 103 Q CB -0.349 28.430 28.738 0.067 0.000 0.915 103 Q HN 0.396 nan 8.270 nan 0.000 0.440 104 L N -0.463 120.758 121.223 -0.004 0.000 2.303 104 L HA 0.373 4.714 4.340 0.000 0.000 0.256 104 L C 0.146 177.007 176.870 -0.015 0.000 1.034 104 L CA -1.041 53.804 54.840 0.007 0.000 0.832 104 L CB 1.919 44.000 42.059 0.037 0.000 1.403 104 L HN -0.122 nan 8.230 nan 0.000 0.419 105 S N -1.303 114.390 115.700 -0.013 0.000 2.603 105 S HA 0.165 4.635 4.470 0.000 0.000 0.268 105 S C 0.651 175.226 174.600 -0.042 0.000 1.317 105 S CA -0.450 57.725 58.200 -0.041 0.000 1.012 105 S CB 1.201 64.382 63.200 -0.032 0.000 0.926 105 S HN 0.709 nan 8.310 nan 0.000 0.539 106 E N 1.158 121.273 120.200 -0.140 0.000 2.118 106 E HA -0.154 4.196 4.350 0.000 0.000 0.195 106 E C 2.265 178.865 176.600 -0.001 0.000 0.992 106 E CA 1.283 57.550 56.400 -0.221 0.000 0.804 106 E CB -0.417 28.956 29.700 -0.545 0.000 0.741 106 E HN 0.829 nan 8.360 nan 0.000 0.458 107 A N 1.142 123.954 122.820 -0.013 0.000 1.930 107 A HA -0.217 4.103 4.320 0.000 0.000 0.217 107 A C 1.871 179.494 177.584 0.064 0.000 1.175 107 A CA 1.316 53.374 52.037 0.034 0.000 0.627 107 A CB -0.301 18.706 19.000 0.012 0.000 0.815 107 A HN 0.159 nan 8.150 nan 0.000 0.443 108 E N -0.398 119.832 120.200 0.050 0.000 2.106 108 E HA -0.108 4.242 4.350 0.000 0.000 0.192 108 E C 1.965 178.619 176.600 0.091 0.000 0.984 108 E CA 1.216 57.652 56.400 0.060 0.000 0.806 108 E CB -0.201 29.525 29.700 0.044 0.000 0.750 108 E HN 0.408 nan 8.360 nan 0.000 0.458 109 V N 1.374 121.363 119.914 0.124 0.000 2.307 109 V HA -0.248 3.872 4.120 0.000 0.000 0.245 109 V C 1.979 178.175 176.094 0.170 0.000 1.045 109 V CA 1.884 64.274 62.300 0.150 0.000 1.024 109 V CB -0.446 31.532 31.823 0.258 0.000 0.651 109 V HN 0.218 nan 8.190 nan 0.000 0.449 110 E N -0.039 120.297 120.200 0.225 0.000 2.085 110 E HA -0.285 4.065 4.350 0.000 0.000 0.194 110 E C 2.366 179.080 176.600 0.191 0.000 0.994 110 E CA 1.482 58.023 56.400 0.234 0.000 0.801 110 E CB -0.206 29.634 29.700 0.232 0.000 0.743 110 E HN 0.357 nan 8.360 nan 0.000 0.453 111 R N 1.182 121.766 120.500 0.139 0.000 2.075 111 R HA -0.070 4.270 4.340 0.000 0.000 0.232 111 R C 1.977 178.347 176.300 0.117 0.000 1.126 111 R CA 1.722 57.889 56.100 0.111 0.000 0.963 111 R CB -0.725 29.614 30.300 0.066 0.000 0.858 111 R HN 0.140 nan 8.270 nan 0.000 0.435 112 A N 0.954 123.845 122.820 0.118 0.000 1.902 112 A HA -0.095 4.226 4.320 0.000 0.000 0.217 112 A C 2.079 179.792 177.584 0.215 0.000 1.181 112 A CA 1.598 53.735 52.037 0.166 0.000 0.623 112 A CB -0.524 18.557 19.000 0.136 0.000 0.818 112 A HN 0.310 nan 8.150 nan 0.000 0.443 113 I N 0.074 120.733 120.570 0.148 0.000 2.179 113 I HA -0.198 3.973 4.170 0.000 0.000 0.242 113 I C 2.373 178.609 176.117 0.198 0.000 1.088 113 I CA 1.736 63.122 61.300 0.144 0.000 1.357 113 I CB -1.212 36.879 38.000 0.151 0.000 1.051 113 I HN 0.420 nan 8.210 nan 0.000 0.409 114 K N 0.945 121.500 120.400 0.257 0.000 2.032 114 K HA -0.227 4.093 4.320 0.000 0.000 0.209 114 K C 1.651 178.417 176.600 0.277 0.000 1.048 114 K CA 1.931 58.397 56.287 0.300 0.000 0.927 114 K CB -0.048 32.612 32.500 0.266 0.000 0.712 114 K HN 0.202 nan 8.250 nan 0.000 0.441 115 D N 0.362 120.908 120.400 0.242 0.000 2.144 115 D HA -0.138 4.502 4.640 0.000 0.000 0.199 115 D C 1.754 178.333 176.300 0.465 0.000 0.984 115 D CA 1.309 55.466 54.000 0.261 0.000 0.834 115 D CB -0.236 40.588 40.800 0.040 0.000 0.955 115 D HN 0.349 nan 8.370 nan 0.000 0.465 116 A N 0.275 123.378 122.820 0.472 0.000 1.883 116 A HA -0.181 4.139 4.320 0.000 0.000 0.217 116 A C 2.055 179.792 177.584 0.254 0.000 1.186 116 A CA 1.079 53.273 52.037 0.261 0.000 0.624 116 A CB -0.989 18.044 19.000 0.055 0.000 0.822 116 A HN 0.129 nan 8.150 nan 0.000 0.444 117 F N 0.259 120.313 119.950 0.174 0.000 2.134 117 F HA -0.115 4.412 4.527 0.000 0.000 0.299 117 F C 2.443 178.310 175.800 0.112 0.000 1.097 117 F CA 1.638 59.552 58.000 -0.143 0.000 1.264 117 F CB -0.610 38.057 39.000 -0.556 0.000 1.001 117 F HN 0.330 nan 8.300 nan 0.000 0.479 118 E N 0.101 120.514 120.200 0.355 0.000 2.160 118 E HA -0.223 4.127 4.350 0.000 0.000 0.195 118 E C 2.367 179.097 176.600 0.216 0.000 0.991 118 E CA 0.952 57.522 56.400 0.284 0.000 0.810 118 E CB -0.383 29.447 29.700 0.218 0.000 0.742 118 E HN 0.397 nan 8.360 nan 0.000 0.466 119 L N -0.619 120.699 121.223 0.158 0.000 2.043 119 L HA -0.221 4.119 4.340 0.000 0.000 0.212 119 L C 2.171 178.981 176.870 -0.100 0.000 1.075 119 L CA 1.543 56.362 54.840 -0.034 0.000 0.752 119 L CB -0.395 41.542 42.059 -0.203 0.000 0.891 119 L HN 0.316 nan 8.230 nan 0.000 0.432 120 W N -1.063 120.341 121.300 0.174 0.000 2.436 120 W HA -0.105 4.555 4.660 0.000 0.000 0.284 120 W C 2.811 179.463 176.519 0.222 0.000 1.225 120 W CA 0.647 58.108 57.345 0.194 0.000 1.271 120 W CB -0.315 29.282 29.460 0.227 0.000 1.114 120 W HN -0.033 nan 8.180 nan 0.000 0.559 121 S N 0.419 116.399 115.700 0.467 0.000 2.368 121 S HA -0.212 4.259 4.470 0.000 0.000 0.225 121 S C 2.036 176.742 174.600 0.175 0.000 1.030 121 S CA 1.581 59.967 58.200 0.310 0.000 0.999 121 S CB -0.833 62.546 63.200 0.298 0.000 0.844 121 S HN 0.241 nan 8.310 nan 0.000 0.459 122 V N 0.421 120.416 119.914 0.136 0.000 2.759 122 V HA 0.120 4.240 4.120 0.000 0.000 0.256 122 V C 1.570 177.702 176.094 0.064 0.000 1.080 122 V CA 1.696 64.040 62.300 0.073 0.000 1.101 122 V CB -0.701 31.142 31.823 0.034 0.000 0.698 122 V HN 0.398 nan 8.190 nan 0.000 0.477 123 A N 0.103 122.980 122.820 0.095 0.000 2.465 123 A HA 0.653 4.973 4.320 0.000 0.000 0.255 123 A C 0.920 178.590 177.584 0.143 0.000 1.274 123 A CA 0.514 52.608 52.037 0.094 0.000 0.920 123 A CB -0.240 18.800 19.000 0.066 0.000 1.033 123 A HN 1.077 nan 8.150 nan 0.000 0.516 124 S N -1.593 114.197 115.700 0.150 0.000 2.656 124 S HA 0.593 5.063 4.470 0.000 0.000 0.273 124 S C -2.911 171.726 174.600 0.061 0.000 1.168 124 S CA -0.635 57.645 58.200 0.133 0.000 0.817 124 S CB 1.264 64.569 63.200 0.176 0.000 1.146 124 S HN -0.060 nan 8.310 nan 0.000 0.475 125 P HA 0.296 nan 4.420 nan 0.000 0.257 125 P C -0.218 177.006 177.300 -0.126 0.000 1.281 125 P CA -0.075 63.008 63.100 -0.028 0.000 0.826 125 P CB -0.239 31.459 31.700 -0.003 0.000 1.237 126 L N 0.525 121.630 121.223 -0.196 0.000 2.397 126 L HA 0.277 4.617 4.340 0.000 0.000 0.271 126 L C 0.751 177.332 176.870 -0.482 0.000 1.148 126 L CA -0.140 54.435 54.840 -0.441 0.000 0.825 126 L CB 0.422 42.132 42.059 -0.582 0.000 1.117 126 L HN -0.155 nan 8.230 nan 0.000 0.456 127 I N 2.306 122.470 120.570 -0.677 0.000 2.533 127 I HA 0.371 4.541 4.170 0.000 0.000 0.290 127 I C -0.999 174.674 176.117 -0.740 0.000 1.056 127 I CA -0.308 60.697 61.300 -0.492 0.000 1.057 127 I CB 1.800 39.651 38.000 -0.248 0.000 1.240 127 I HN 0.304 nan 8.210 nan 0.000 0.423 128 F N 3.106 122.942 119.950 -0.190 0.000 2.469 128 F HA 0.565 5.093 4.527 0.000 0.000 0.332 128 F C 0.254 175.967 175.800 -0.144 0.000 1.103 128 F CA -0.616 57.204 58.000 -0.300 0.000 0.979 128 F CB 2.127 40.706 39.000 -0.701 0.000 1.137 128 F HN 0.203 nan 8.300 nan 0.000 0.463 129 T N 2.679 117.218 114.554 -0.026 0.000 2.848 129 T HA 0.359 4.709 4.350 0.000 0.000 0.285 129 T C -0.459 173.974 174.700 -0.446 0.000 0.995 129 T CA -0.811 61.208 62.100 -0.135 0.000 0.970 129 T CB 1.568 70.352 68.868 -0.140 0.000 0.976 129 T HN 0.518 nan 8.240 nan 0.000 0.441 130 R N 3.360 123.468 120.500 -0.653 0.000 2.389 130 R HA 0.527 4.867 4.340 0.000 0.000 0.295 130 R C -0.200 175.836 176.300 -0.440 0.000 1.075 130 R CA -0.360 55.154 56.100 -0.977 0.000 1.005 130 R CB 0.167 30.046 30.300 -0.702 0.000 0.987 130 R HN 0.752 nan 8.270 nan 0.000 0.452 131 I N 0.863 121.216 120.570 -0.361 0.000 2.646 131 I HA 0.367 4.538 4.170 0.000 0.000 0.299 131 I C -0.247 175.806 176.117 -0.107 0.000 1.036 131 I CA -0.608 60.586 61.300 -0.177 0.000 1.074 131 I CB 2.758 40.680 38.000 -0.131 0.000 1.258 131 I HN 0.484 nan 8.210 nan 0.000 0.430 132 S N 2.587 118.253 115.700 -0.057 0.000 2.524 132 S HA 0.279 4.749 4.470 0.000 0.000 0.215 132 S C 0.301 174.904 174.600 0.005 0.000 0.986 132 S CA -0.032 58.160 58.200 -0.013 0.000 0.911 132 S CB -0.091 63.109 63.200 -0.001 0.000 0.805 132 S HN 0.658 nan 8.310 nan 0.000 0.501 133 Q N -0.523 119.274 119.800 -0.005 0.000 2.479 133 Q HA 0.531 4.872 4.340 0.000 0.000 0.276 133 Q C -0.209 175.791 176.000 0.001 0.000 0.989 133 Q CA 0.254 56.061 55.803 0.007 0.000 0.864 133 Q CB 1.825 30.569 28.738 0.009 0.000 1.444 133 Q HN 0.383 nan 8.270 nan 0.000 0.388 134 G N 1.685 110.493 108.800 0.012 0.000 2.483 134 G HA2 -0.114 3.847 3.960 0.000 0.000 0.521 134 G HA3 -0.114 3.847 3.960 0.000 0.000 0.521 134 G C -1.202 173.708 174.900 0.018 0.000 1.278 134 G CA -0.809 44.298 45.100 0.010 0.000 0.965 134 G HN 0.364 nan 8.290 nan 0.000 0.504 135 E N 0.632 120.843 120.200 0.018 0.000 2.130 135 E HA 0.611 4.961 4.350 0.000 0.000 0.284 135 E C 0.636 177.249 176.600 0.022 0.000 1.018 135 E CA 0.437 56.856 56.400 0.031 0.000 0.817 135 E CB 1.121 30.844 29.700 0.038 0.000 1.078 135 E HN 1.036 nan 8.360 nan 0.000 0.396 136 A N 3.748 126.588 122.820 0.033 0.000 2.279 136 A HA 0.258 4.578 4.320 0.000 0.000 0.303 136 A C 0.851 178.460 177.584 0.041 0.000 1.108 136 A CA -0.490 51.556 52.037 0.016 0.000 0.830 136 A CB 0.585 19.601 19.000 0.027 0.000 1.106 136 A HN 0.542 nan 8.150 nan 0.000 0.493 137 D N 0.305 120.696 120.400 -0.016 0.000 2.097 137 D HA -0.053 4.587 4.640 0.000 0.000 0.195 137 D C 0.243 176.604 176.300 0.102 0.000 0.989 137 D CA 1.702 55.688 54.000 -0.022 0.000 0.827 137 D CB 0.013 40.588 40.800 -0.376 0.000 0.966 137 D HN 0.514 nan 8.370 nan 0.000 0.456 138 I N 2.125 122.745 120.570 0.083 0.000 2.359 138 I HA 0.123 4.294 4.170 0.000 0.000 0.284 138 I C -0.261 176.004 176.117 0.247 0.000 1.018 138 I CA -0.525 60.897 61.300 0.205 0.000 1.173 138 I CB 1.052 39.164 38.000 0.186 0.000 1.326 138 I HN -0.237 nan 8.210 nan 0.000 0.462 139 N N 7.355 126.211 118.700 0.260 0.000 2.499 139 N HA 0.494 5.234 4.740 0.000 0.000 0.281 139 N C -0.648 175.052 175.510 0.317 0.000 1.098 139 N CA -0.204 53.004 53.050 0.262 0.000 0.979 139 N CB 2.343 40.980 38.487 0.250 0.000 1.121 139 N HN 0.419 nan 8.380 nan 0.000 0.466 140 I N 1.582 122.319 120.570 0.278 0.000 2.389 140 I HA 0.521 4.691 4.170 0.000 0.000 0.288 140 I C -0.184 175.999 176.117 0.109 0.000 0.999 140 I CA -0.407 61.056 61.300 0.272 0.000 1.129 140 I CB 1.618 39.788 38.000 0.283 0.000 1.288 140 I HN 0.455 nan 8.210 nan 0.000 0.444 141 A N 5.591 128.448 122.820 0.062 0.000 2.572 141 A HA 0.805 5.125 4.320 0.000 0.000 0.295 141 A C -1.561 175.747 177.584 -0.459 0.000 1.072 141 A CA -0.446 51.444 52.037 -0.245 0.000 0.691 141 A CB 0.990 19.722 19.000 -0.447 0.000 1.291 141 A HN 0.436 nan 8.150 nan 0.000 0.404 142 F N 1.273 120.991 119.950 -0.386 0.000 2.404 142 F HA 0.659 5.186 4.527 0.000 0.000 0.354 142 F C -0.513 175.036 175.800 -0.419 0.000 1.122 142 F CA 0.276 58.127 58.000 -0.247 0.000 1.080 142 F CB 1.177 40.089 39.000 -0.147 0.000 1.131 142 F HN 0.491 nan 8.300 nan 0.000 0.471 143 Y N 0.799 121.148 120.300 0.082 0.000 2.605 143 Y HA 0.582 5.132 4.550 0.001 0.000 0.343 143 Y C -0.492 175.480 175.900 0.120 0.000 1.036 143 Y CA -1.342 56.736 58.100 -0.037 0.000 1.065 143 Y CB 1.966 40.077 38.460 -0.582 0.000 1.288 143 Y HN 0.426 nan 8.280 nan 0.000 0.481 144 Q N 1.169 121.185 119.800 0.359 0.000 2.423 144 Q HA 0.549 4.890 4.340 0.000 0.000 0.278 144 Q C -0.397 175.846 176.000 0.404 0.000 1.097 144 Q CA -1.158 54.855 55.803 0.350 0.000 0.809 144 Q CB 2.595 31.470 28.738 0.228 0.000 1.391 144 Q HN 0.542 nan 8.270 nan 0.000 0.428 145 R N 0.484 121.221 120.500 0.396 0.000 3.559 145 R HA -0.242 4.098 4.340 0.000 0.000 0.569 145 R C 0.012 176.498 176.300 0.310 0.000 0.241 145 R CA 1.516 57.800 56.100 0.306 0.000 1.762 145 R CB -1.627 28.789 30.300 0.192 0.000 0.881 145 R HN 0.913 nan 8.270 nan 0.000 0.615 146 D N 3.010 123.513 120.400 0.171 0.000 2.336 146 D HA 0.054 4.694 4.640 0.000 0.000 0.249 146 D C 0.598 176.945 176.300 0.078 0.000 1.213 146 D CA 0.132 54.168 54.000 0.059 0.000 0.870 146 D CB 0.150 40.959 40.800 0.016 0.000 1.076 146 D HN 0.490 nan 8.370 nan 0.000 0.483 147 H N 2.462 121.494 119.070 -0.063 0.000 2.475 147 H HA 0.334 4.890 4.556 0.000 0.000 0.276 147 H C 1.100 176.303 175.328 -0.207 0.000 1.126 147 H CA -0.075 55.870 56.048 -0.171 0.000 1.023 147 H CB -0.049 29.502 29.762 -0.353 0.000 1.669 147 H HN 0.545 nan 8.280 nan 0.000 0.573 148 G N 2.767 111.421 108.800 -0.244 0.000 2.168 148 G HA2 -0.351 3.610 3.960 0.000 0.000 0.263 148 G HA3 -0.351 3.610 3.960 0.000 0.000 0.263 148 G C 0.426 175.204 174.900 -0.203 0.000 0.977 148 G CA 0.692 45.679 45.100 -0.188 0.000 0.659 148 G HN 0.631 nan 8.290 nan 0.000 0.533 149 D N -0.484 119.740 120.400 -0.293 0.000 2.395 149 D HA 0.171 4.812 4.640 0.000 0.000 0.213 149 D C 1.130 177.346 176.300 -0.140 0.000 1.110 149 D CA 0.064 53.961 54.000 -0.171 0.000 0.835 149 D CB -0.404 40.387 40.800 -0.014 0.000 0.965 149 D HN 0.281 nan 8.370 nan 0.000 0.505 150 N N -0.754 117.836 118.700 -0.183 0.000 2.948 150 N HA -0.157 4.583 4.740 0.000 0.000 0.239 150 N C -0.736 174.678 175.510 -0.160 0.000 0.954 150 N CA 0.925 53.890 53.050 -0.140 0.000 0.941 150 N CB -1.802 36.628 38.487 -0.094 0.000 1.101 150 N HN 0.156 nan 8.380 nan 0.000 0.579 151 S N 0.974 116.534 115.700 -0.234 0.000 2.112 151 S HA 0.272 4.742 4.470 0.000 0.000 0.151 151 S C -2.428 172.049 174.600 -0.205 0.000 1.723 151 S CA -0.697 57.360 58.200 -0.239 0.000 1.263 151 S CB 2.144 65.060 63.200 -0.473 0.000 1.194 151 S HN 0.063 nan 8.310 nan 0.000 0.419 152 P HA 0.188 nan 4.420 nan 0.000 0.271 152 P C -0.390 176.944 177.300 0.055 0.000 1.216 152 P CA -0.280 62.784 63.100 -0.059 0.000 0.776 152 P CB 0.394 32.089 31.700 -0.009 0.000 0.881 153 F N 1.992 122.108 119.950 0.275 0.000 2.399 153 F HA 0.125 4.652 4.527 0.000 0.000 0.313 153 F C 1.575 177.445 175.800 0.117 0.000 1.202 153 F CA 0.242 58.354 58.000 0.187 0.000 1.192 153 F CB 0.114 39.215 39.000 0.168 0.000 1.256 153 F HN 0.333 nan 8.300 nan 0.000 0.558 154 D N -1.043 119.548 120.400 0.319 0.000 2.650 154 D HA 0.381 5.021 4.640 0.000 0.000 0.265 154 D C 0.580 176.942 176.300 0.102 0.000 1.339 154 D CA 0.168 54.268 54.000 0.166 0.000 0.816 154 D CB -0.029 40.846 40.800 0.126 0.000 1.091 154 D HN 0.778 nan 8.370 nan 0.000 0.483 155 G N 0.972 109.833 108.800 0.101 0.000 2.750 155 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 155 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 155 G C -2.596 172.297 174.900 -0.013 0.000 1.367 155 G CA -0.814 44.312 45.100 0.044 0.000 0.871 155 G HN 0.268 nan 8.290 nan 0.000 0.560 156 P HA 0.120 nan 4.420 nan 0.000 0.264 156 P C 0.729 177.995 177.300 -0.058 0.000 1.183 156 P CA 0.912 63.977 63.100 -0.058 0.000 0.763 156 P CB 0.264 31.943 31.700 -0.035 0.000 0.807 157 N N 0.819 119.459 118.700 -0.100 0.000 1.870 157 N HA -0.257 4.483 4.740 0.000 0.000 0.135 157 N C 0.903 176.326 175.510 -0.145 0.000 0.856 157 N CA 1.594 54.569 53.050 -0.124 0.000 0.877 157 N CB -1.672 36.813 38.487 -0.003 0.000 0.915 157 N HN 0.796 nan 8.380 nan 0.000 0.658 158 G N 0.828 109.574 108.800 -0.091 0.000 2.611 158 G HA2 -0.327 3.634 3.960 0.000 0.000 0.301 158 G HA3 -0.327 3.634 3.960 0.000 0.000 0.301 158 G C 0.145 174.990 174.900 -0.092 0.000 1.233 158 G CA 0.545 45.612 45.100 -0.055 0.000 0.993 158 G HN 1.079 nan 8.290 nan 0.000 0.553 159 I N 1.298 121.858 120.570 -0.018 0.000 2.529 159 I HA 0.319 4.489 4.170 0.000 0.000 0.284 159 I C 1.217 177.292 176.117 -0.070 0.000 1.082 159 I CA -0.815 60.492 61.300 0.012 0.000 1.406 159 I CB 0.811 38.902 38.000 0.151 0.000 1.405 159 I HN 0.434 nan 8.210 nan 0.000 0.548 160 L N 7.789 128.934 121.223 -0.129 0.000 2.253 160 L HA 0.430 4.771 4.340 0.000 0.000 0.205 160 L C 0.761 177.584 176.870 -0.078 0.000 1.078 160 L CA 0.965 55.697 54.840 -0.180 0.000 0.805 160 L CB -1.093 40.842 42.059 -0.207 0.000 0.963 160 L HN 0.799 nan 8.230 nan 0.000 0.459 161 A N -2.054 120.773 122.820 0.011 0.000 2.540 161 A HA 0.620 4.940 4.320 0.000 0.000 0.291 161 A C -1.372 176.279 177.584 0.113 0.000 1.083 161 A CA -0.554 51.454 52.037 -0.049 0.000 0.650 161 A CB 0.939 19.740 19.000 -0.333 0.000 1.292 161 A HN 0.396 nan 8.150 nan 0.000 0.435 162 H N -1.306 117.793 119.070 0.048 0.000 3.037 162 H HA 0.874 5.430 4.556 0.000 0.000 0.355 162 H C -0.736 174.402 175.328 -0.317 0.000 1.263 162 H CA -0.623 55.347 56.048 -0.129 0.000 1.129 162 H CB 1.636 31.274 29.762 -0.207 0.000 1.861 162 H HN 1.670 nan 8.280 nan 0.000 0.546 163 A N 1.403 124.083 122.820 -0.234 0.000 2.566 163 A HA 0.638 4.959 4.320 0.000 0.000 0.292 163 A C -1.987 175.275 177.584 -0.536 0.000 1.112 163 A CA -0.791 51.086 52.037 -0.266 0.000 0.707 163 A CB 1.657 20.658 19.000 0.002 0.000 1.302 163 A HN 0.431 nan 8.150 nan 0.000 0.409 164 F N 1.013 120.921 119.950 -0.070 0.000 2.480 164 F HA 0.468 4.995 4.527 0.000 0.000 0.329 164 F C 1.092 176.863 175.800 -0.048 0.000 1.091 164 F CA -0.368 57.574 58.000 -0.098 0.000 0.972 164 F CB 1.791 40.730 39.000 -0.103 0.000 1.150 164 F HN 0.774 nan 8.300 nan 0.000 0.467 165 Q N 2.246 122.085 119.800 0.066 0.000 2.540 165 Q HA 0.213 4.553 4.340 0.000 0.000 0.256 165 Q C -2.630 173.308 176.000 -0.103 0.000 1.084 165 Q CA -1.683 54.108 55.803 -0.021 0.000 0.956 165 Q CB -0.402 28.293 28.738 -0.071 0.000 1.303 165 Q HN 0.259 nan 8.270 nan 0.000 0.509 166 P HA 0.150 nan 4.420 nan 0.000 0.264 166 P C -0.431 176.446 177.300 -0.705 0.000 1.183 166 P CA 0.872 63.412 63.100 -0.933 0.000 0.763 166 P CB 0.543 31.542 31.700 -1.170 0.000 0.807 167 G N 1.278 109.607 108.800 -0.785 0.000 2.313 167 G HA2 0.226 4.186 3.960 0.000 0.000 0.296 167 G HA3 0.226 4.186 3.960 0.000 0.000 0.296 167 G C -1.772 173.041 174.900 -0.146 0.000 1.356 167 G CA -0.662 44.225 45.100 -0.355 0.000 0.833 167 G HN 0.282 nan 8.290 nan 0.000 0.552 168 Q N -0.376 119.398 119.800 -0.042 0.000 2.249 168 Q HA 0.643 4.984 4.340 0.000 0.000 0.226 168 Q C 1.302 177.320 176.000 0.029 0.000 0.983 168 Q CA 0.645 56.477 55.803 0.048 0.000 0.930 168 Q CB 0.841 29.602 28.738 0.037 0.000 1.193 168 Q HN 2.162 nan 8.270 nan 0.000 0.508 169 G N 1.128 109.960 108.800 0.055 0.000 2.596 169 G HA2 -0.384 3.576 3.960 0.000 0.000 0.304 169 G HA3 -0.384 3.576 3.960 0.000 0.000 0.304 169 G C 0.834 175.744 174.900 0.016 0.000 1.189 169 G CA 0.423 45.538 45.100 0.025 0.000 0.986 169 G HN 0.656 nan 8.290 nan 0.000 0.548 170 I N 3.239 123.761 120.570 -0.081 0.000 2.700 170 I HA 0.208 4.379 4.170 0.000 0.000 0.261 170 I C 1.937 177.967 176.117 -0.144 0.000 1.219 170 I CA 1.367 62.548 61.300 -0.198 0.000 1.463 170 I CB -0.746 36.964 38.000 -0.484 0.000 1.092 170 I HN 0.814 nan 8.210 nan 0.000 0.452 171 G N 0.053 108.825 108.800 -0.048 0.000 2.321 171 G HA2 0.285 4.246 3.960 0.000 0.000 0.237 171 G HA3 0.285 4.246 3.960 0.000 0.000 0.237 171 G C 1.071 176.108 174.900 0.228 0.000 1.282 171 G CA 0.122 45.241 45.100 0.032 0.000 0.886 171 G HN 0.733 nan 8.290 nan 0.000 0.528 172 G N 1.997 110.973 108.800 0.294 0.000 2.257 172 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 172 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 172 G C 0.354 175.507 174.900 0.421 0.000 0.984 172 G CA 0.655 46.068 45.100 0.521 0.000 0.626 172 G HN 0.831 nan 8.290 nan 0.000 0.540 173 D N 1.022 121.635 120.400 0.356 0.000 2.382 173 D HA 0.575 5.215 4.640 0.000 0.000 0.240 173 D C 0.536 177.001 176.300 0.274 0.000 1.146 173 D CA 1.092 55.285 54.000 0.322 0.000 0.897 173 D CB 1.217 42.181 40.800 0.273 0.000 1.197 173 D HN 0.874 nan 8.370 nan 0.000 0.432 174 A N 2.120 125.092 122.820 0.252 0.000 2.330 174 A HA 0.511 4.831 4.320 0.000 0.000 0.313 174 A C -1.012 176.627 177.584 0.092 0.000 1.124 174 A CA -0.632 51.452 52.037 0.078 0.000 0.774 174 A CB 0.715 19.801 19.000 0.144 0.000 1.198 174 A HN 0.676 nan 8.150 nan 0.000 0.465 175 H N 0.785 119.767 119.070 -0.146 0.000 2.495 175 H HA 0.574 5.130 4.556 0.000 0.000 0.348 175 H C -1.533 173.480 175.328 -0.526 0.000 1.113 175 H CA -0.476 55.520 56.048 -0.087 0.000 1.195 175 H CB 1.823 31.761 29.762 0.294 0.000 1.521 175 H HN 0.581 nan 8.280 nan 0.000 0.509 176 F N 0.798 120.615 119.950 -0.223 0.000 2.495 176 F HA 0.098 4.625 4.527 0.000 0.000 0.327 176 F C 0.409 175.946 175.800 -0.437 0.000 1.103 176 F CA -1.043 56.688 58.000 -0.447 0.000 0.949 176 F CB 1.232 39.637 39.000 -0.992 0.000 1.142 176 F HN 0.504 nan 8.300 nan 0.000 0.457 177 D N 2.297 122.347 120.400 -0.583 0.000 2.363 177 D HA 0.146 4.786 4.640 0.000 0.000 0.263 177 D C 0.977 177.369 176.300 0.152 0.000 1.258 177 D CA 0.282 53.835 54.000 -0.745 0.000 0.907 177 D CB 1.357 41.618 40.800 -0.898 0.000 1.107 177 D HN 0.687 nan 8.370 nan 0.000 0.495 178 A N 4.291 127.233 122.820 0.203 0.000 2.125 178 A HA -0.147 4.173 4.320 0.000 0.000 0.219 178 A C 1.704 179.403 177.584 0.192 0.000 1.156 178 A CA 0.990 53.226 52.037 0.332 0.000 0.671 178 A CB -0.175 18.969 19.000 0.239 0.000 0.794 178 A HN 0.694 nan 8.150 nan 0.000 0.459 179 E N 0.203 120.454 120.200 0.084 0.000 2.502 179 E HA -0.005 4.345 4.350 0.000 0.000 0.194 179 E C -0.155 176.395 176.600 -0.083 0.000 1.062 179 E CA -0.102 56.306 56.400 0.012 0.000 0.867 179 E CB 0.186 29.896 29.700 0.016 0.000 0.888 179 E HN 0.565 nan 8.360 nan 0.000 0.510 180 E N 0.782 120.868 120.200 -0.189 0.000 2.345 180 E HA 0.128 4.478 4.350 0.000 0.000 0.259 180 E C -0.230 176.069 176.600 -0.501 0.000 1.117 180 E CA -0.032 56.087 56.400 -0.468 0.000 0.913 180 E CB 1.023 30.086 29.700 -1.062 0.000 1.057 180 E HN -0.187 nan 8.360 nan 0.000 0.432 181 T N 2.017 116.320 114.554 -0.419 0.000 2.747 181 T HA 0.209 4.560 4.350 0.000 0.000 0.301 181 T C -0.482 174.006 174.700 -0.353 0.000 0.952 181 T CA -0.358 61.574 62.100 -0.280 0.000 0.983 181 T CB -0.181 68.574 68.868 -0.188 0.000 0.930 181 T HN 0.189 nan 8.240 nan 0.000 0.494 182 W N 2.870 124.185 121.300 0.025 0.000 2.315 182 W HA 0.488 5.148 4.660 0.000 0.000 0.316 182 W C 1.036 177.564 176.519 0.015 0.000 1.211 182 W CA -0.660 56.713 57.345 0.046 0.000 1.201 182 W CB 0.971 30.465 29.460 0.056 0.000 1.184 182 W HN 0.591 nan 8.180 nan 0.000 0.544 183 T N -1.488 113.244 114.554 0.298 0.000 2.838 183 T HA 0.386 4.736 4.350 0.000 0.000 0.292 183 T C -0.125 174.693 174.700 0.197 0.000 1.113 183 T CA -1.072 61.127 62.100 0.166 0.000 1.008 183 T CB 1.418 70.323 68.868 0.061 0.000 1.259 183 T HN 0.603 nan 8.240 nan 0.000 0.520 184 N N -0.410 118.370 118.700 0.133 0.000 2.365 184 N HA 0.262 5.003 4.740 0.000 0.000 0.257 184 N C 0.238 175.820 175.510 0.120 0.000 1.287 184 N CA -0.664 52.471 53.050 0.143 0.000 0.882 184 N CB 0.811 39.357 38.487 0.097 0.000 1.250 184 N HN 0.840 nan 8.380 nan 0.000 0.507 185 T N -2.866 111.740 114.554 0.086 0.000 2.633 185 T HA 0.268 4.619 4.350 0.000 0.000 0.262 185 T C 1.185 175.771 174.700 -0.190 0.000 0.920 185 T CA -0.105 61.990 62.100 -0.008 0.000 1.062 185 T CB 1.046 69.876 68.868 -0.063 0.000 1.390 185 T HN 0.011 nan 8.240 nan 0.000 0.549 186 S N -0.317 115.070 115.700 -0.521 0.000 2.527 186 S HA 0.385 4.855 4.470 0.000 0.000 0.222 186 S C 1.124 175.321 174.600 -0.673 0.000 0.985 186 S CA -0.107 57.309 58.200 -1.306 0.000 0.921 186 S CB -0.884 61.660 63.200 -1.093 0.000 0.772 186 S HN 1.111 nan 8.310 nan 0.000 0.529 187 A N 2.382 124.991 122.820 -0.352 0.000 2.462 187 A HA 0.400 4.720 4.320 0.000 0.000 0.243 187 A C 0.112 177.545 177.584 -0.251 0.000 1.076 187 A CA -0.593 51.288 52.037 -0.259 0.000 0.773 187 A CB -0.180 18.704 19.000 -0.195 0.000 1.010 187 A HN 0.391 nan 8.150 nan 0.000 0.493 188 N N 0.887 119.357 118.700 -0.383 0.000 2.359 188 N HA 0.189 4.929 4.740 0.000 0.000 0.261 188 N C -1.356 173.724 175.510 -0.716 0.000 1.267 188 N CA 1.112 53.623 53.050 -0.899 0.000 0.864 188 N CB -0.191 37.503 38.487 -1.322 0.000 1.063 188 N HN 0.484 nan 8.380 nan 0.000 0.474 189 Y N 0.526 120.662 120.300 -0.274 0.000 2.354 189 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 189 Y C 0.372 176.334 175.900 0.102 0.000 1.011 189 Y CA -1.066 56.808 58.100 -0.377 0.000 1.099 189 Y CB 1.075 39.085 38.460 -0.750 0.000 1.179 189 Y HN 0.434 nan 8.280 nan 0.000 0.442 190 N N 3.940 122.917 118.700 0.460 0.000 2.416 190 N HA -0.039 4.702 4.740 0.000 0.000 0.265 190 N C 0.935 176.764 175.510 0.531 0.000 1.195 190 N CA 0.123 53.479 53.050 0.509 0.000 0.943 190 N CB 0.855 39.716 38.487 0.623 0.000 1.115 190 N HN 0.857 nan 8.380 nan 0.000 0.481 191 L N 6.650 128.145 121.223 0.453 0.000 2.042 191 L HA -0.111 4.229 4.340 0.000 0.000 0.210 191 L C 1.859 178.790 176.870 0.101 0.000 1.076 191 L CA 1.677 56.638 54.840 0.203 0.000 0.749 191 L CB -0.994 41.069 42.059 0.006 0.000 0.893 191 L HN 0.652 nan 8.230 nan 0.000 0.432 192 F N -0.187 119.791 119.950 0.047 0.000 2.069 192 F HA -0.252 4.275 4.527 0.000 0.000 0.298 192 F C 2.024 177.815 175.800 -0.015 0.000 1.113 192 F CA 2.057 60.053 58.000 -0.005 0.000 1.214 192 F CB -0.571 38.441 39.000 0.019 0.000 0.978 192 F HN 0.071 nan 8.300 nan 0.000 0.474 193 L N -0.527 120.543 121.223 -0.254 0.000 2.093 193 L HA -0.193 4.147 4.340 0.000 0.000 0.208 193 L C 2.387 179.180 176.870 -0.128 0.000 1.085 193 L CA 0.976 55.585 54.840 -0.385 0.000 0.755 193 L CB -0.812 41.147 42.059 -0.167 0.000 0.904 193 L HN 0.078 nan 8.230 nan 0.000 0.435 194 V N 0.024 120.001 119.914 0.106 0.000 2.307 194 V HA -0.245 3.875 4.120 0.000 0.000 0.245 194 V C 2.760 178.869 176.094 0.026 0.000 1.045 194 V CA 1.750 64.157 62.300 0.179 0.000 1.024 194 V CB -0.844 31.207 31.823 0.379 0.000 0.651 194 V HN 0.460 nan 8.190 nan 0.000 0.449 195 A N 0.086 122.836 122.820 -0.118 0.000 1.933 195 A HA -0.140 4.180 4.320 0.000 0.000 0.218 195 A C 2.431 179.527 177.584 -0.813 0.000 1.175 195 A CA 2.146 53.889 52.037 -0.490 0.000 0.628 195 A CB -0.797 17.848 19.000 -0.592 0.000 0.814 195 A HN 0.571 nan 8.150 nan 0.000 0.444 196 A N -0.776 121.763 122.820 -0.469 0.000 1.883 196 A HA -0.214 4.107 4.320 0.000 0.000 0.217 196 A C 2.022 179.643 177.584 0.063 0.000 1.186 196 A CA 2.182 54.090 52.037 -0.214 0.000 0.624 196 A CB -0.972 17.769 19.000 -0.432 0.000 0.822 196 A HN 0.812 nan 8.150 nan 0.000 0.444 197 H N -0.279 118.733 119.070 -0.097 0.000 2.319 197 H HA -0.119 4.437 4.556 0.000 0.000 0.299 197 H C 1.974 177.230 175.328 -0.120 0.000 1.092 197 H CA 1.963 57.997 56.048 -0.023 0.000 1.302 197 H CB 0.051 29.802 29.762 -0.019 0.000 1.373 197 H HN 0.383 nan 8.280 nan 0.000 0.497 198 E N 0.204 120.328 120.200 -0.127 0.000 2.085 198 E HA -0.156 4.194 4.350 0.000 0.000 0.194 198 E C 2.108 178.637 176.600 -0.119 0.000 0.994 198 E CA 0.815 57.122 56.400 -0.155 0.000 0.801 198 E CB -0.497 29.009 29.700 -0.322 0.000 0.743 198 E HN 0.521 nan 8.360 nan 0.000 0.453 199 F N 0.779 120.633 119.950 -0.160 0.000 2.216 199 F HA -0.010 4.517 4.527 0.000 0.000 0.300 199 F C 2.453 177.938 175.800 -0.525 0.000 1.085 199 F CA 0.866 58.686 58.000 -0.300 0.000 1.326 199 F CB -1.465 37.271 39.000 -0.440 0.000 1.027 199 F HN 0.075 nan 8.300 nan 0.000 0.497 200 G N -0.576 107.974 108.800 -0.418 0.000 2.440 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 200 G C 1.630 176.295 174.900 -0.392 0.000 1.154 200 G CA 1.017 45.678 45.100 -0.731 0.000 0.767 200 G HN 0.334 nan 8.290 nan 0.000 0.552 201 H N 0.782 119.730 119.070 -0.203 0.000 2.326 201 H HA 0.015 4.571 4.556 0.001 0.000 0.301 201 H C 3.033 178.339 175.328 -0.037 0.000 1.081 201 H CA 1.327 57.294 56.048 -0.135 0.000 1.334 201 H CB -0.611 29.061 29.762 -0.148 0.000 1.385 201 H HN 0.266 nan 8.280 nan 0.000 0.504 202 S N 0.488 116.294 115.700 0.177 0.000 2.420 202 S HA -0.091 4.379 4.470 0.000 0.000 0.237 202 S C 2.143 176.973 174.600 0.382 0.000 1.023 202 S CA 0.774 59.149 58.200 0.292 0.000 0.991 202 S CB -0.158 63.255 63.200 0.354 0.000 0.792 202 S HN 0.288 nan 8.310 nan 0.000 0.488 203 L N -0.432 120.912 121.223 0.201 0.000 2.585 203 L HA 0.294 4.634 4.340 0.000 0.000 0.226 203 L C 1.612 178.622 176.870 0.233 0.000 1.113 203 L CA 0.441 55.463 54.840 0.303 0.000 0.876 203 L CB 0.064 42.176 42.059 0.089 0.000 1.072 203 L HN 0.473 nan 8.230 nan 0.000 0.468 204 G N -0.152 108.696 108.800 0.079 0.000 2.175 204 G HA2 -0.170 3.790 3.960 0.000 0.000 0.182 204 G HA3 -0.170 3.790 3.960 0.000 0.000 0.182 204 G C -0.348 174.557 174.900 0.008 0.000 1.003 204 G CA -0.655 44.454 45.100 0.016 0.000 0.666 204 G HN 0.015 nan 8.290 nan 0.000 0.506 205 L N 1.361 122.584 121.223 -0.001 0.000 2.357 205 L HA 0.907 5.247 4.340 0.000 0.000 0.273 205 L C 0.830 177.753 176.870 0.088 0.000 1.080 205 L CA 0.077 54.929 54.840 0.020 0.000 0.803 205 L CB 1.296 43.326 42.059 -0.048 0.000 1.174 205 L HN 0.531 nan 8.230 nan 0.000 0.443 206 A N 2.244 125.124 122.820 0.100 0.000 2.352 206 A HA 0.540 4.860 4.320 0.000 0.000 0.299 206 A C -0.472 177.206 177.584 0.157 0.000 1.160 206 A CA -0.477 51.610 52.037 0.084 0.000 0.933 206 A CB 0.160 19.178 19.000 0.029 0.000 1.387 206 A HN 0.778 nan 8.150 nan 0.000 0.487 207 H N -0.161 119.021 119.070 0.188 0.000 2.732 207 H HA 0.350 4.906 4.556 0.000 0.000 0.351 207 H C 0.361 175.780 175.328 0.151 0.000 1.090 207 H CA 0.528 56.678 56.048 0.170 0.000 1.431 207 H CB 0.874 30.722 29.762 0.144 0.000 1.447 207 H HN 0.551 nan 8.280 nan 0.000 0.582 208 S N 0.586 116.482 115.700 0.326 0.000 2.608 208 S HA 0.117 4.588 4.470 0.000 0.000 0.291 208 S C 0.999 175.756 174.600 0.262 0.000 1.146 208 S CA -0.438 57.921 58.200 0.264 0.000 1.043 208 S CB 0.930 64.296 63.200 0.276 0.000 1.037 208 S HN 0.738 nan 8.310 nan 0.000 0.520 209 S N 1.653 117.477 115.700 0.208 0.000 2.556 209 S HA 0.151 4.621 4.470 0.000 0.000 0.216 209 S C 0.035 174.762 174.600 0.211 0.000 0.970 209 S CA -0.340 57.988 58.200 0.214 0.000 0.912 209 S CB -0.174 63.101 63.200 0.125 0.000 0.790 209 S HN 0.710 nan 8.310 nan 0.000 0.504 210 D N 3.376 123.885 120.400 0.182 0.000 2.316 210 D HA 0.248 4.889 4.640 0.000 0.000 0.245 210 D C -1.423 174.845 176.300 -0.053 0.000 1.171 210 D CA -2.206 51.836 54.000 0.070 0.000 0.856 210 D CB 1.784 42.630 40.800 0.076 0.000 1.090 210 D HN 0.069 nan 8.370 nan 0.000 0.476 211 P HA -0.023 nan 4.420 nan 0.000 0.225 211 P C 0.994 177.979 177.300 -0.524 0.000 1.148 211 P CA 0.489 63.056 63.100 -0.887 0.000 0.779 211 P CB 0.319 31.651 31.700 -0.613 0.000 0.780 212 G N -0.652 108.013 108.800 -0.225 0.000 3.042 212 G HA2 0.324 4.284 3.960 0.000 0.000 0.212 212 G HA3 0.324 4.284 3.960 0.000 0.000 0.212 212 G C 0.600 175.480 174.900 -0.033 0.000 1.166 212 G CA 0.171 45.202 45.100 -0.115 0.000 0.767 212 G HN 0.435 nan 8.290 nan 0.000 0.546 213 A N -0.007 122.820 122.820 0.012 0.000 2.316 213 A HA 0.581 4.901 4.320 0.000 0.000 0.284 213 A C 1.179 178.861 177.584 0.164 0.000 1.115 213 A CA -0.593 51.507 52.037 0.105 0.000 0.812 213 A CB 0.975 20.074 19.000 0.164 0.000 1.064 213 A HN 0.249 nan 8.150 nan 0.000 0.489 214 L N 1.807 123.130 121.223 0.166 0.000 2.141 214 L HA -0.062 4.279 4.340 0.000 0.000 0.209 214 L C 1.691 178.761 176.870 0.334 0.000 1.094 214 L CA 1.810 56.772 54.840 0.203 0.000 0.763 214 L CB -0.349 41.797 42.059 0.145 0.000 0.908 214 L HN 0.666 nan 8.230 nan 0.000 0.437 215 M N -1.114 118.664 119.600 0.297 0.000 2.682 215 M HA 0.006 4.486 4.480 0.000 0.000 0.235 215 M C -0.022 176.515 176.300 0.395 0.000 1.114 215 M CA -0.215 55.262 55.300 0.294 0.000 1.053 215 M CB -1.574 31.148 32.600 0.204 0.000 1.599 215 M HN 0.189 nan 8.290 nan 0.000 0.520 216 Y N 4.152 124.562 120.300 0.182 0.000 2.610 216 Y HA 0.074 4.624 4.550 0.001 0.000 0.332 216 Y C -1.241 174.624 175.900 -0.059 0.000 1.201 216 Y CA -1.414 56.722 58.100 0.060 0.000 1.465 216 Y CB 0.553 39.032 38.460 0.031 0.000 1.283 216 Y HN 0.079 nan 8.280 nan 0.000 0.563 217 P HA -0.078 nan 4.420 nan 0.000 0.239 217 P C -1.061 175.910 177.300 -0.548 0.000 1.184 217 P CA 0.901 63.501 63.100 -0.833 0.000 0.760 217 P CB 0.102 31.259 31.700 -0.905 0.000 0.884 218 N N -0.561 117.854 118.700 -0.474 0.000 2.321 218 N HA 0.230 4.970 4.740 0.000 0.000 0.299 218 N C -0.812 174.719 175.510 0.035 0.000 1.048 218 N CA -0.810 52.153 53.050 -0.146 0.000 0.836 218 N CB 0.838 39.309 38.487 -0.027 0.000 1.269 218 N HN -0.074 nan 8.380 nan 0.000 0.486 219 Y N 2.283 122.549 120.300 -0.057 0.000 2.497 219 Y HA 0.385 4.935 4.550 0.001 0.000 0.334 219 Y C -0.517 175.440 175.900 0.095 0.000 1.199 219 Y CA -0.320 57.784 58.100 0.008 0.000 1.425 219 Y CB 0.413 38.895 38.460 0.036 0.000 1.291 219 Y HN 0.561 nan 8.280 nan 0.000 0.562 220 A N 6.809 129.234 122.820 -0.658 0.000 2.491 220 A HA 0.385 4.706 4.320 0.000 0.000 0.293 220 A C -1.803 175.406 177.584 -0.626 0.000 1.047 220 A CA -0.718 51.052 52.037 -0.445 0.000 0.735 220 A CB 0.103 19.015 19.000 -0.146 0.000 1.281 220 A HN 0.753 nan 8.150 nan 0.000 0.398 221 F N 2.225 121.862 119.950 -0.521 0.000 2.484 221 F HA 0.650 5.177 4.527 0.000 0.000 0.360 221 F C 0.475 176.166 175.800 -0.181 0.000 1.101 221 F CA 0.638 58.451 58.000 -0.312 0.000 1.251 221 F CB 0.612 39.564 39.000 -0.080 0.000 1.132 221 F HN 0.609 nan 8.300 nan 0.000 0.570 222 R N 3.483 123.249 120.500 -1.225 0.000 2.686 222 R HA 0.274 4.614 4.340 0.000 0.000 0.283 222 R C -1.008 174.634 176.300 -1.095 0.000 0.978 222 R CA -0.978 54.633 56.100 -0.816 0.000 0.897 222 R CB 1.253 31.280 30.300 -0.454 0.000 1.192 222 R HN 0.481 nan 8.270 nan 0.000 0.457 223 E N 1.398 121.305 120.200 -0.489 0.000 2.652 223 E HA -0.085 4.265 4.350 0.000 0.000 0.255 223 E C 0.583 177.108 176.600 -0.125 0.000 0.952 223 E CA 0.750 57.038 56.400 -0.187 0.000 0.947 223 E CB 0.511 30.212 29.700 0.001 0.000 0.912 223 E HN 0.789 nan 8.360 nan 0.000 0.489 224 T N -1.108 113.417 114.554 -0.048 0.000 3.051 224 T HA -0.015 4.335 4.350 0.000 0.000 0.255 224 T C 1.726 176.426 174.700 -0.000 0.000 1.085 224 T CA 0.447 62.553 62.100 0.009 0.000 1.109 224 T CB 0.182 69.062 68.868 0.020 0.000 0.921 224 T HN 0.175 nan 8.240 nan 0.000 0.488 225 S N 2.668 118.377 115.700 0.015 0.000 2.377 225 S HA -0.098 4.372 4.470 0.000 0.000 0.224 225 S C 1.327 175.932 174.600 0.007 0.000 1.042 225 S CA 1.284 59.483 58.200 -0.003 0.000 1.086 225 S CB -0.395 62.814 63.200 0.017 0.000 0.995 225 S HN 0.505 nan 8.310 nan 0.000 0.428 226 N N 0.448 119.171 118.700 0.038 0.000 2.806 226 N HA 0.254 4.994 4.740 0.000 0.000 0.315 226 N C -1.384 174.162 175.510 0.059 0.000 1.738 226 N CA -0.140 52.929 53.050 0.032 0.000 0.993 226 N CB 0.393 38.885 38.487 0.008 0.000 1.324 226 N HN 0.337 nan 8.380 nan 0.000 0.493 227 Y N 1.681 121.975 120.300 -0.010 0.000 2.319 227 Y HA 0.328 4.879 4.550 0.001 0.000 0.328 227 Y C 0.377 176.287 175.900 0.017 0.000 1.133 227 Y CA -0.446 57.662 58.100 0.014 0.000 1.265 227 Y CB 0.590 39.111 38.460 0.101 0.000 1.218 227 Y HN 0.150 nan 8.280 nan 0.000 0.508 228 S N 5.422 120.694 115.700 -0.714 0.000 2.627 228 S HA 0.491 4.961 4.470 0.000 0.000 0.283 228 S C -1.420 172.699 174.600 -0.802 0.000 1.127 228 S CA -1.131 56.754 58.200 -0.525 0.000 0.863 228 S CB 1.502 64.539 63.200 -0.272 0.000 1.121 228 S HN 0.651 nan 8.310 nan 0.000 0.479 229 L N 2.395 123.313 121.223 -0.508 0.000 2.513 229 L HA 0.352 4.692 4.340 0.000 0.000 0.272 229 L C -2.225 174.456 176.870 -0.314 0.000 1.187 229 L CA -0.983 53.590 54.840 -0.444 0.000 0.895 229 L CB -0.539 41.268 42.059 -0.419 0.000 1.147 229 L HN 0.550 nan 8.230 nan 0.000 0.483 230 P HA 0.029 nan 4.420 nan 0.000 0.270 230 P C 0.215 177.470 177.300 -0.075 0.000 1.223 230 P CA -0.382 62.639 63.100 -0.132 0.000 0.785 230 P CB 0.496 32.161 31.700 -0.059 0.000 0.923 231 Q N 1.354 121.130 119.800 -0.040 0.000 2.112 231 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 231 Q C 1.573 177.595 176.000 0.036 0.000 0.987 231 Q CA 1.992 57.791 55.803 -0.006 0.000 0.858 231 Q CB -1.000 27.743 28.738 0.009 0.000 0.905 231 Q HN 0.528 nan 8.270 nan 0.000 0.420 232 D N -0.139 120.304 120.400 0.071 0.000 2.123 232 D HA -0.153 4.487 4.640 0.000 0.000 0.196 232 D C 1.096 177.477 176.300 0.135 0.000 0.992 232 D CA 1.491 55.584 54.000 0.156 0.000 0.833 232 D CB 0.044 40.949 40.800 0.175 0.000 0.954 232 D HN 0.267 nan 8.370 nan 0.000 0.455 233 D N -0.285 120.169 120.400 0.091 0.000 2.183 233 D HA -0.087 4.553 4.640 0.000 0.000 0.203 233 D C 2.280 178.632 176.300 0.087 0.000 0.969 233 D CA 0.502 54.575 54.000 0.122 0.000 0.842 233 D CB 0.058 40.897 40.800 0.065 0.000 0.957 233 D HN 0.401 nan 8.370 nan 0.000 0.484 234 I N 1.625 122.200 120.570 0.008 0.000 2.163 234 I HA -0.237 3.933 4.170 0.000 0.000 0.240 234 I C 1.975 178.063 176.117 -0.049 0.000 1.081 234 I CA 1.043 62.346 61.300 0.004 0.000 1.353 234 I CB -0.174 37.815 38.000 -0.019 0.000 1.054 234 I HN -0.181 nan 8.210 nan 0.000 0.407 235 D N 1.061 121.401 120.400 -0.099 0.000 2.149 235 D HA -0.157 4.483 4.640 0.000 0.000 0.198 235 D C 2.144 178.011 176.300 -0.722 0.000 0.990 235 D CA 1.647 55.508 54.000 -0.231 0.000 0.839 235 D CB -0.602 40.186 40.800 -0.020 0.000 0.948 235 D HN 0.437 nan 8.370 nan 0.000 0.460 236 G N 1.202 109.484 108.800 -0.864 0.000 2.414 236 G HA2 -0.191 3.770 3.960 0.000 0.000 0.215 236 G HA3 -0.191 3.770 3.960 0.000 0.000 0.215 236 G C 1.618 176.317 174.900 -0.335 0.000 1.188 236 G CA 1.224 45.743 45.100 -0.967 0.000 0.783 236 G HN 0.336 nan 8.290 nan 0.000 0.537 237 I N -0.647 119.913 120.570 -0.017 0.000 2.394 237 I HA -0.034 4.136 4.170 0.000 0.000 0.251 237 I C 2.423 178.607 176.117 0.112 0.000 1.136 237 I CA 0.756 62.148 61.300 0.152 0.000 1.425 237 I CB -0.749 37.475 38.000 0.374 0.000 1.079 237 I HN -0.000 nan 8.210 nan 0.000 0.425 238 Q N 1.515 121.330 119.800 0.024 0.000 2.084 238 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 238 Q C 2.535 178.521 176.000 -0.022 0.000 0.978 238 Q CA 2.006 57.823 55.803 0.024 0.000 0.844 238 Q CB -0.604 28.133 28.738 -0.001 0.000 0.898 238 Q HN 0.673 nan 8.270 nan 0.000 0.426 239 A N 0.655 123.403 122.820 -0.120 0.000 1.940 239 A HA -0.180 4.140 4.320 0.000 0.000 0.219 239 A C 2.090 179.626 177.584 -0.081 0.000 1.176 239 A CA 1.418 53.406 52.037 -0.083 0.000 0.631 239 A CB -0.564 18.368 19.000 -0.113 0.000 0.814 239 A HN 0.353 nan 8.150 nan 0.000 0.446 240 I N -3.367 117.116 120.570 -0.145 0.000 2.429 240 I HA -0.091 4.080 4.170 0.000 0.000 0.247 240 I C 1.755 177.610 176.117 -0.436 0.000 1.099 240 I CA 1.054 62.147 61.300 -0.345 0.000 1.422 240 I CB -0.135 37.509 38.000 -0.593 0.000 1.112 240 I HN 0.350 nan 8.210 nan 0.000 0.430 241 Y N 0.773 121.089 120.300 0.028 0.000 2.445 241 Y HA 0.389 4.939 4.550 0.000 0.000 0.247 241 Y C 1.531 177.448 175.900 0.028 0.000 1.129 241 Y CA -0.506 57.616 58.100 0.036 0.000 1.251 241 Y CB -0.221 38.270 38.460 0.053 0.000 1.176 241 Y HN -0.046 nan 8.280 nan 0.000 0.522 242 G N 0.000 108.881 108.800 0.134 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 45.154 45.100 0.090 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925