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 1asu_1_A DATA FIRST_RESID 48 DATA SEQUENCE PLREPRGLGP LQIWQTDFTL EPRMAPRSWL AVTVDTASSA IVVTQHGRVT DATA SEQUENCE SVAAQHHWAT AIAVLGRPKA IKTDNGSCFT SKSTREWLAR WGIAHTTGIP DATA SEQUENCE GNSQGQAMVE RANRLLKDKI RVLAEGDGFM KRIPTSKQGE LLAKAMYALN DATA SEQUENCE HFERGENTKT NL 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.297 177.300 -0.004 0.000 1.155 48 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 48 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 49 L N 1.873 123.093 121.223 -0.005 0.000 2.433 49 L HA 0.373 4.714 4.340 0.001 0.000 0.284 49 L C -0.070 176.795 176.870 -0.008 0.000 1.120 49 L CA 0.202 55.038 54.840 -0.006 0.000 0.879 49 L CB 0.033 42.088 42.059 -0.006 0.000 1.232 49 L HN 0.036 nan 8.230 nan 0.000 0.454 50 R N 1.655 122.151 120.500 -0.007 0.000 2.808 50 R HA 0.445 4.785 4.340 0.001 0.000 0.272 50 R C -0.568 175.727 176.300 -0.008 0.000 0.995 50 R CA -0.957 55.137 56.100 -0.009 0.000 0.917 50 R CB 1.257 31.552 30.300 -0.008 0.000 1.217 50 R HN 0.375 nan 8.270 nan 0.000 0.471 51 E N 1.551 121.744 120.200 -0.011 0.000 2.359 51 E HA 0.444 4.794 4.350 0.001 0.000 0.255 51 E C -2.068 174.528 176.600 -0.007 0.000 1.191 51 E CA -1.798 54.596 56.400 -0.010 0.000 0.952 51 E CB 0.370 30.060 29.700 -0.017 0.000 1.152 51 E HN 0.407 nan 8.360 nan 0.000 0.496 52 P HA 0.312 nan 4.420 nan 0.000 0.222 52 P C -1.054 176.248 177.300 0.004 0.000 1.721 52 P CA -0.663 62.435 63.100 -0.003 0.000 1.294 52 P CB 0.854 32.553 31.700 -0.002 0.000 1.450 53 R N 3.175 123.678 120.500 0.004 0.000 2.690 53 R HA -0.071 4.269 4.340 0.001 0.000 0.306 53 R C 0.735 177.040 176.300 0.009 0.000 0.979 53 R CA 1.586 57.691 56.100 0.009 0.000 0.761 53 R CB -2.240 28.068 30.300 0.014 0.000 2.077 53 R HN 0.932 nan 8.270 nan 0.000 0.486 54 G N 1.743 110.547 108.800 0.006 0.000 2.565 54 G HA2 -0.372 3.588 3.960 0.001 0.000 0.295 54 G HA3 -0.372 3.588 3.960 0.001 0.000 0.295 54 G C 0.728 175.631 174.900 0.005 0.000 1.165 54 G CA 0.198 45.301 45.100 0.006 0.000 0.977 54 G HN 0.695 nan 8.290 nan 0.000 0.546 55 L N 2.732 123.958 121.223 0.006 0.000 2.728 55 L HA 0.414 4.754 4.340 0.001 0.000 0.238 55 L C 2.036 178.910 176.870 0.007 0.000 1.143 55 L CA 0.184 55.027 54.840 0.006 0.000 0.937 55 L CB -0.208 41.854 42.059 0.005 0.000 1.225 55 L HN 0.733 nan 8.230 nan 0.000 0.507 56 G N 1.126 109.931 108.800 0.009 0.000 2.732 56 G HA2 0.168 4.128 3.960 0.001 0.000 0.244 56 G HA3 0.168 4.128 3.960 0.001 0.000 0.244 56 G C -2.455 172.453 174.900 0.013 0.000 1.226 56 G CA -0.630 44.477 45.100 0.013 0.000 0.860 56 G HN -0.040 nan 8.290 nan 0.000 0.583 57 P HA 0.139 nan 4.420 nan 0.000 0.269 57 P C 0.078 177.389 177.300 0.018 0.000 1.215 57 P CA -0.229 62.882 63.100 0.019 0.000 0.780 57 P CB 0.549 32.264 31.700 0.026 0.000 0.898 58 L N 1.905 123.136 121.223 0.014 0.000 2.436 58 L HA 0.124 4.464 4.340 0.001 0.000 0.265 58 L C 0.933 177.811 176.870 0.014 0.000 1.168 58 L CA -0.110 54.733 54.840 0.004 0.000 0.815 58 L CB -0.029 42.027 42.059 -0.005 0.000 1.109 58 L HN 0.317 nan 8.230 nan 0.000 0.462 59 Q N 3.274 123.070 119.800 -0.008 0.000 2.678 59 Q HA 0.415 4.756 4.340 0.001 0.000 0.222 59 Q C -0.996 174.959 176.000 -0.075 0.000 1.281 59 Q CA 0.427 56.224 55.803 -0.009 0.000 0.994 59 Q CB 0.135 28.838 28.738 -0.057 0.000 1.452 59 Q HN 0.380 nan 8.270 nan 0.000 0.570 60 I N 1.474 122.058 120.570 0.024 0.000 2.465 60 I HA 0.447 4.617 4.170 0.001 0.000 0.291 60 I C -0.733 175.523 176.117 0.232 0.000 1.014 60 I CA -0.896 60.414 61.300 0.017 0.000 1.093 60 I CB 1.240 39.256 38.000 0.025 0.000 1.267 60 I HN 0.347 nan 8.210 nan 0.000 0.431 61 W N 4.005 125.283 121.300 -0.036 0.000 2.576 61 W HA 0.568 5.228 4.660 0.000 0.000 0.360 61 W C -0.407 176.113 176.519 0.002 0.000 1.109 61 W CA -0.938 56.398 57.345 -0.013 0.000 1.237 61 W CB 0.869 30.318 29.460 -0.018 0.000 1.369 61 W HN 0.320 nan 8.180 nan 0.000 0.609 62 Q N 0.718 120.663 119.800 0.243 0.000 2.340 62 Q HA 0.600 4.940 4.340 0.001 0.000 0.268 62 Q C -0.779 175.303 176.000 0.136 0.000 1.031 62 Q CA -0.412 55.475 55.803 0.141 0.000 0.804 62 Q CB 2.656 31.440 28.738 0.078 0.000 1.286 62 Q HN 0.197 nan 8.270 nan 0.000 0.448 63 T N 1.407 116.029 114.554 0.113 0.000 2.893 63 T HA 0.527 4.878 4.350 0.001 0.000 0.293 63 T C -1.345 173.335 174.700 -0.032 0.000 1.027 63 T CA -0.598 61.555 62.100 0.089 0.000 0.988 63 T CB 1.674 70.740 68.868 0.329 0.000 1.043 63 T HN 0.514 nan 8.240 nan 0.000 0.461 64 D N 0.059 120.438 120.400 -0.035 0.000 2.615 64 D HA 0.571 5.211 4.640 0.001 0.000 0.267 64 D C -1.666 174.611 176.300 -0.038 0.000 1.236 64 D CA -0.597 53.465 54.000 0.103 0.000 0.839 64 D CB 1.382 42.246 40.800 0.106 0.000 1.380 64 D HN 0.294 nan 8.370 nan 0.000 0.433 65 F N 0.321 120.350 119.950 0.131 0.000 2.480 65 F HA 0.571 5.099 4.527 0.001 0.000 0.329 65 F C 0.618 176.596 175.800 0.297 0.000 1.091 65 F CA -0.333 57.735 58.000 0.114 0.000 0.972 65 F CB 2.381 41.323 39.000 -0.095 0.000 1.150 65 F HN 0.006 nan 8.300 nan 0.000 0.467 66 T N 3.983 118.846 114.554 0.514 0.000 2.912 66 T HA 0.541 4.891 4.350 0.001 0.000 0.299 66 T C -1.738 173.043 174.700 0.136 0.000 1.052 66 T CA -0.577 61.720 62.100 0.330 0.000 0.996 66 T CB 1.031 69.983 68.868 0.139 0.000 1.070 66 T HN 0.432 nan 8.240 nan 0.000 0.465 67 L N 3.950 125.032 121.223 -0.235 0.000 2.276 67 L HA 0.750 5.091 4.340 0.001 0.000 0.286 67 L C -0.451 176.227 176.870 -0.320 0.000 1.061 67 L CA -0.100 54.355 54.840 -0.643 0.000 0.807 67 L CB 1.082 42.575 42.059 -0.943 0.000 1.177 67 L HN 0.689 nan 8.230 nan 0.000 0.429 68 E N 6.522 126.559 120.200 -0.272 0.000 2.580 68 E HA 0.447 4.797 4.350 0.001 0.000 0.248 68 E C -2.359 174.150 176.600 -0.152 0.000 1.018 68 E CA -2.162 54.144 56.400 -0.156 0.000 0.775 68 E CB 1.408 31.055 29.700 -0.087 0.000 1.378 68 E HN 0.356 nan 8.360 nan 0.000 0.401 69 P HA -0.101 nan 4.420 nan 0.000 0.221 69 P C 0.653 177.901 177.300 -0.087 0.000 1.145 69 P CA 0.849 63.875 63.100 -0.123 0.000 0.795 69 P CB 0.241 31.875 31.700 -0.109 0.000 0.775 70 R N -1.127 119.331 120.500 -0.069 0.000 2.237 70 R HA 0.070 4.410 4.340 0.001 0.000 0.219 70 R C 1.514 177.775 176.300 -0.066 0.000 1.080 70 R CA 0.833 56.901 56.100 -0.052 0.000 0.995 70 R CB -0.375 29.909 30.300 -0.027 0.000 0.875 70 R HN 0.223 nan 8.270 nan 0.000 0.462 71 M N 0.163 119.720 119.600 -0.071 0.000 2.453 71 M HA 0.222 4.702 4.480 0.001 0.000 0.239 71 M C 0.259 176.518 176.300 -0.069 0.000 1.151 71 M CA -0.190 55.070 55.300 -0.068 0.000 0.989 71 M CB 0.283 32.850 32.600 -0.054 0.000 1.548 71 M HN -0.041 nan 8.290 nan 0.000 0.479 72 A N 2.358 125.133 122.820 -0.076 0.000 2.466 72 A HA 0.244 4.564 4.320 0.001 0.000 0.238 72 A C -1.118 176.433 177.584 -0.055 0.000 1.074 72 A CA -0.714 51.284 52.037 -0.065 0.000 0.774 72 A CB -0.299 18.660 19.000 -0.069 0.000 1.015 72 A HN 0.207 nan 8.150 nan 0.000 0.498 73 P HA -0.033 nan 4.420 nan 0.000 0.233 73 P C 0.238 177.535 177.300 -0.004 0.000 1.167 73 P CA 0.776 63.862 63.100 -0.023 0.000 0.770 73 P CB 0.187 31.880 31.700 -0.012 0.000 0.837 74 R N 0.805 121.303 120.500 -0.004 0.000 3.956 74 R HA 0.194 4.534 4.340 0.001 0.000 0.237 74 R C 1.087 177.400 176.300 0.022 0.000 1.552 74 R CA 0.019 56.138 56.100 0.032 0.000 1.529 74 R CB -0.210 30.096 30.300 0.011 0.000 1.376 74 R HN 0.182 nan 8.270 nan 0.000 0.733 75 S N -0.848 114.845 115.700 -0.013 0.000 2.562 75 S HA 0.006 4.476 4.470 0.001 0.000 0.221 75 S C 0.241 174.757 174.600 -0.140 0.000 0.975 75 S CA -0.372 57.759 58.200 -0.115 0.000 0.918 75 S CB 0.066 63.142 63.200 -0.206 0.000 0.772 75 S HN 0.423 nan 8.310 nan 0.000 0.531 76 W N 2.002 123.347 121.300 0.075 0.000 2.332 76 W HA 0.554 5.215 4.660 0.000 0.000 0.306 76 W C -0.512 176.126 176.519 0.198 0.000 1.149 76 W CA -0.927 56.508 57.345 0.150 0.000 1.271 76 W CB 0.674 30.239 29.460 0.175 0.000 1.243 76 W HN 0.083 nan 8.180 nan 0.000 0.459 77 L N 4.637 126.088 121.223 0.380 0.000 2.282 77 L HA 0.613 4.954 4.340 0.001 0.000 0.288 77 L C 0.459 177.359 176.870 0.049 0.000 1.033 77 L CA -0.932 54.021 54.840 0.188 0.000 0.807 77 L CB 0.860 42.958 42.059 0.065 0.000 1.209 77 L HN 0.422 nan 8.230 nan 0.000 0.423 78 A N 4.349 127.045 122.820 -0.206 0.000 2.274 78 A HA 0.721 5.041 4.320 0.001 0.000 0.309 78 A C -0.473 176.670 177.584 -0.734 0.000 1.226 78 A CA -0.408 51.036 52.037 -0.989 0.000 0.853 78 A CB 0.992 19.065 19.000 -1.546 0.000 1.146 78 A HN 0.445 nan 8.150 nan 0.000 0.518 79 V N 2.298 121.868 119.914 -0.572 0.000 2.588 79 V HA 0.575 4.695 4.120 0.001 0.000 0.304 79 V C -0.007 176.014 176.094 -0.123 0.000 1.042 79 V CA -0.370 61.792 62.300 -0.230 0.000 0.877 79 V CB 2.109 33.860 31.823 -0.120 0.000 0.996 79 V HN 0.919 nan 8.190 nan 0.000 0.425 80 T N 3.715 118.281 114.554 0.019 0.000 2.824 80 T HA 0.554 4.904 4.350 0.001 0.000 0.282 80 T C -0.885 173.730 174.700 -0.142 0.000 0.993 80 T CA -0.316 61.785 62.100 0.001 0.000 0.967 80 T CB 1.725 70.576 68.868 -0.028 0.000 0.960 80 T HN 0.546 nan 8.240 nan 0.000 0.441 81 V N 3.395 123.242 119.914 -0.111 0.000 2.495 81 V HA 0.540 4.661 4.120 0.001 0.000 0.298 81 V C -0.945 175.069 176.094 -0.134 0.000 1.031 81 V CA -0.866 61.361 62.300 -0.121 0.000 0.871 81 V CB 1.763 33.557 31.823 -0.047 0.000 0.988 81 V HN 0.886 nan 8.190 nan 0.000 0.432 82 D N 4.079 124.375 120.400 -0.174 0.000 2.316 82 D HA 0.205 4.845 4.640 0.001 0.000 0.245 82 D C 1.378 177.715 176.300 0.062 0.000 1.171 82 D CA 0.514 54.497 54.000 -0.029 0.000 0.856 82 D CB 1.882 42.658 40.800 -0.039 0.000 1.090 82 D HN 0.792 nan 8.370 nan 0.000 0.476 83 T N 1.204 115.833 114.554 0.124 0.000 3.007 83 T HA -0.048 4.302 4.350 0.001 0.000 0.270 83 T C 1.632 176.373 174.700 0.068 0.000 1.107 83 T CA 0.852 63.000 62.100 0.080 0.000 1.118 83 T CB -0.051 68.865 68.868 0.079 0.000 0.889 83 T HN 0.310 nan 8.240 nan 0.000 0.506 84 A N 2.027 124.898 122.820 0.085 0.000 1.874 84 A HA 0.133 4.453 4.320 0.001 0.000 0.214 84 A C 2.603 180.214 177.584 0.045 0.000 1.189 84 A CA 1.456 53.530 52.037 0.062 0.000 0.615 84 A CB -0.576 18.468 19.000 0.073 0.000 0.830 84 A HN 0.706 nan 8.150 nan 0.000 0.443 85 S N -1.612 114.112 115.700 0.040 0.000 2.512 85 S HA 0.182 4.652 4.470 0.001 0.000 0.216 85 S C 0.940 175.540 174.600 -0.001 0.000 1.006 85 S CA 1.071 59.282 58.200 0.018 0.000 0.915 85 S CB -0.025 63.183 63.200 0.013 0.000 0.824 85 S HN 1.875 nan 8.310 nan 0.000 0.497 86 S N -0.059 115.638 115.700 -0.004 0.000 3.228 86 S HA -0.184 4.286 4.470 0.001 0.000 0.282 86 S C 0.375 174.938 174.600 -0.062 0.000 1.286 86 S CA 0.328 58.516 58.200 -0.019 0.000 1.066 86 S CB -2.609 60.592 63.200 0.002 0.000 1.277 86 S HN 1.793 nan 8.310 nan 0.000 0.661 87 A N 0.832 123.601 122.820 -0.084 0.000 2.425 87 A HA 0.700 5.020 4.320 0.001 0.000 0.242 87 A C 0.413 177.901 177.584 -0.161 0.000 1.077 87 A CA 0.233 52.188 52.037 -0.137 0.000 0.781 87 A CB 0.159 19.080 19.000 -0.132 0.000 1.020 87 A HN 0.888 nan 8.150 nan 0.000 0.494 88 I N 1.060 121.526 120.570 -0.173 0.000 2.569 88 I HA 0.458 4.628 4.170 0.001 0.000 0.296 88 I C -0.877 175.150 176.117 -0.150 0.000 1.028 88 I CA -0.743 60.461 61.300 -0.160 0.000 1.082 88 I CB 2.322 40.239 38.000 -0.138 0.000 1.264 88 I HN 0.316 nan 8.210 nan 0.000 0.429 89 V N 6.114 125.945 119.914 -0.138 0.000 2.588 89 V HA 0.536 4.657 4.120 0.001 0.000 0.304 89 V C -0.708 175.399 176.094 0.023 0.000 1.042 89 V CA -0.722 61.522 62.300 -0.093 0.000 0.877 89 V CB 2.318 34.029 31.823 -0.185 0.000 0.996 89 V HN 0.460 nan 8.190 nan 0.000 0.425 90 V N 4.895 124.829 119.914 0.034 0.000 2.789 90 V HA 0.942 5.062 4.120 0.001 0.000 0.311 90 V C -0.267 175.874 176.094 0.078 0.000 1.073 90 V CA 0.121 62.456 62.300 0.057 0.000 0.921 90 V CB 2.662 34.481 31.823 -0.006 0.000 1.009 90 V HN 1.092 nan 8.190 nan 0.000 0.426 91 T N 3.259 117.881 114.554 0.113 0.000 2.906 91 T HA 0.680 5.030 4.350 0.001 0.000 0.295 91 T C -0.876 173.782 174.700 -0.070 0.000 1.075 91 T CA -0.801 61.334 62.100 0.058 0.000 1.005 91 T CB 1.859 70.852 68.868 0.208 0.000 1.136 91 T HN 1.046 nan 8.240 nan 0.000 0.498 92 Q N 0.849 120.489 119.800 -0.266 0.000 2.306 92 Q HA 0.608 4.949 4.340 0.001 0.000 0.265 92 Q C -1.336 174.309 176.000 -0.591 0.000 1.022 92 Q CA -1.028 54.638 55.803 -0.228 0.000 0.853 92 Q CB 1.706 30.394 28.738 -0.082 0.000 1.327 92 Q HN 0.801 nan 8.270 nan 0.000 0.449 93 H N 0.959 120.126 119.070 0.161 0.000 2.895 93 H HA 0.264 4.820 4.556 0.000 0.000 0.373 93 H C 0.300 175.741 175.328 0.189 0.000 1.174 93 H CA -0.408 55.743 56.048 0.172 0.000 1.144 93 H CB 2.352 32.244 29.762 0.216 0.000 1.793 93 H HN 0.978 nan 8.280 nan 0.000 0.551 94 G N 0.949 109.888 108.800 0.232 0.000 2.430 94 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 94 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 94 G C 0.542 175.578 174.900 0.227 0.000 1.146 94 G CA 0.323 45.529 45.100 0.178 0.000 0.793 94 G HN 0.260 nan 8.290 nan 0.000 0.537 95 R N -1.070 119.517 120.500 0.145 0.000 2.740 95 R HA 0.383 4.723 4.340 0.001 0.000 0.273 95 R C -1.589 174.495 176.300 -0.359 0.000 0.998 95 R CA -0.770 55.319 56.100 -0.018 0.000 0.900 95 R CB 1.593 31.846 30.300 -0.080 0.000 1.223 95 R HN -0.054 nan 8.270 nan 0.000 0.466 96 V N 2.855 122.290 119.914 -0.797 0.000 2.353 96 V HA 0.439 4.559 4.120 0.001 0.000 0.264 96 V C -0.273 175.296 176.094 -0.875 0.000 1.049 96 V CA 0.355 61.894 62.300 -1.269 0.000 0.896 96 V CB 0.437 31.061 31.823 -1.998 0.000 1.025 96 V HN 0.933 nan 8.190 nan 0.000 0.475 97 T N 1.844 115.959 114.554 -0.732 0.000 2.838 97 T HA 0.383 4.733 4.350 0.001 0.000 0.292 97 T C 0.970 175.359 174.700 -0.520 0.000 1.113 97 T CA 0.087 61.877 62.100 -0.517 0.000 1.008 97 T CB 1.584 70.244 68.868 -0.346 0.000 1.259 97 T HN 0.305 nan 8.240 nan 0.000 0.520 98 S N -0.153 115.318 115.700 -0.381 0.000 2.368 98 S HA -0.091 4.379 4.470 0.001 0.000 0.225 98 S C 2.096 176.476 174.600 -0.367 0.000 1.030 98 S CA 1.239 59.242 58.200 -0.330 0.000 0.999 98 S CB -0.553 62.532 63.200 -0.193 0.000 0.844 98 S HN 0.550 nan 8.310 nan 0.000 0.459 99 V N 1.815 121.511 119.914 -0.364 0.000 2.427 99 V HA -0.161 3.959 4.120 0.001 0.000 0.248 99 V C 2.571 178.272 176.094 -0.656 0.000 1.051 99 V CA 1.529 63.534 62.300 -0.493 0.000 1.048 99 V CB -1.129 30.453 31.823 -0.402 0.000 0.666 99 V HN 0.530 nan 8.190 nan 0.000 0.456 100 A N 0.125 122.649 122.820 -0.493 0.000 1.902 100 A HA -0.135 4.185 4.320 0.001 0.000 0.217 100 A C 2.445 179.742 177.584 -0.479 0.000 1.181 100 A CA 2.083 53.843 52.037 -0.460 0.000 0.623 100 A CB -0.771 17.938 19.000 -0.486 0.000 0.818 100 A HN 0.559 nan 8.150 nan 0.000 0.443 101 A N -0.650 121.907 122.820 -0.439 0.000 1.902 101 A HA -0.231 4.090 4.320 0.001 0.000 0.217 101 A C 2.128 179.246 177.584 -0.776 0.000 1.181 101 A CA 1.773 53.451 52.037 -0.599 0.000 0.623 101 A CB -0.604 18.044 19.000 -0.586 0.000 0.818 101 A HN 0.659 nan 8.150 nan 0.000 0.443 102 Q N -1.190 118.200 119.800 -0.683 0.000 2.079 102 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 102 Q C 1.930 177.666 176.000 -0.440 0.000 0.974 102 Q CA 1.652 56.878 55.803 -0.962 0.000 0.840 102 Q CB -0.344 27.736 28.738 -1.097 0.000 0.898 102 Q HN 0.884 nan 8.270 nan 0.000 0.430 103 H N -1.323 117.608 119.070 -0.231 0.000 2.387 103 H HA -0.164 4.392 4.556 0.001 0.000 0.299 103 H C 2.104 177.461 175.328 0.047 0.000 1.090 103 H CA 1.168 57.216 56.048 -0.000 0.000 1.332 103 H CB 0.060 29.882 29.762 0.100 0.000 1.386 103 H HN 0.355 nan 8.280 nan 0.000 0.516 104 H N -0.062 119.013 119.070 0.008 0.000 2.326 104 H HA -0.178 4.378 4.556 0.001 0.000 0.301 104 H C 1.823 177.157 175.328 0.011 0.000 1.081 104 H CA 1.676 57.697 56.048 -0.043 0.000 1.334 104 H CB -0.271 29.291 29.762 -0.334 0.000 1.385 104 H HN 0.340 nan 8.280 nan 0.000 0.504 105 W N 0.742 121.938 121.300 -0.173 0.000 2.402 105 W HA 0.060 4.720 4.660 0.000 0.000 0.286 105 W C 2.705 179.237 176.519 0.022 0.000 1.221 105 W CA 1.245 58.527 57.345 -0.106 0.000 1.257 105 W CB -1.099 28.352 29.460 -0.015 0.000 1.120 105 W HN 0.440 nan 8.180 nan 0.000 0.551 106 A N 0.316 123.330 122.820 0.323 0.000 1.877 106 A HA -0.198 4.122 4.320 0.001 0.000 0.216 106 A C 2.041 179.723 177.584 0.163 0.000 1.186 106 A CA 2.632 54.879 52.037 0.351 0.000 0.620 106 A CB -1.146 18.134 19.000 0.465 0.000 0.822 106 A HN 0.202 nan 8.150 nan 0.000 0.443 107 T N 0.295 114.899 114.554 0.083 0.000 2.746 107 T HA 0.001 4.351 4.350 0.001 0.000 0.267 107 T C 2.222 176.899 174.700 -0.038 0.000 1.039 107 T CA 1.544 63.653 62.100 0.016 0.000 1.142 107 T CB -0.462 68.397 68.868 -0.015 0.000 0.866 107 T HN 0.599 nan 8.240 nan 0.000 0.444 108 A N 1.154 123.895 122.820 -0.132 0.000 1.933 108 A HA -0.020 4.300 4.320 0.001 0.000 0.218 108 A C 2.284 179.899 177.584 0.052 0.000 1.175 108 A CA 1.179 53.104 52.037 -0.186 0.000 0.628 108 A CB -0.792 17.957 19.000 -0.419 0.000 0.814 108 A HN 0.528 nan 8.150 nan 0.000 0.444 109 I N -0.319 120.367 120.570 0.192 0.000 2.286 109 I HA -0.272 3.899 4.170 0.001 0.000 0.248 109 I C 2.912 179.088 176.117 0.098 0.000 1.115 109 I CA 0.991 62.387 61.300 0.159 0.000 1.392 109 I CB -0.296 37.594 38.000 -0.182 0.000 1.065 109 I HN 0.365 nan 8.210 nan 0.000 0.418 110 A N 0.188 123.055 122.820 0.079 0.000 1.972 110 A HA -0.113 4.207 4.320 0.001 0.000 0.219 110 A C 2.365 179.990 177.584 0.068 0.000 1.169 110 A CA 1.563 53.650 52.037 0.082 0.000 0.635 110 A CB -0.620 18.428 19.000 0.081 0.000 0.810 110 A HN 0.266 nan 8.150 nan 0.000 0.446 111 V N -0.701 119.241 119.914 0.046 0.000 2.426 111 V HA -0.042 4.078 4.120 0.001 0.000 0.242 111 V C 2.174 178.297 176.094 0.049 0.000 1.036 111 V CA 1.510 63.829 62.300 0.030 0.000 1.044 111 V CB -0.445 31.368 31.823 -0.016 0.000 0.688 111 V HN 0.524 nan 8.190 nan 0.000 0.462 112 L N -0.406 120.862 121.223 0.074 0.000 2.616 112 L HA 0.521 4.861 4.340 0.001 0.000 0.229 112 L C 1.033 178.037 176.870 0.224 0.000 1.110 112 L CA 0.639 55.562 54.840 0.140 0.000 0.884 112 L CB -0.087 42.059 42.059 0.144 0.000 1.115 112 L HN 0.546 nan 8.230 nan 0.000 0.481 113 G N 1.178 110.098 108.800 0.201 0.000 2.661 113 G HA2 -0.227 3.733 3.960 0.001 0.000 0.685 113 G HA3 -0.227 3.733 3.960 0.001 0.000 0.685 113 G C -0.623 174.342 174.900 0.108 0.000 1.298 113 G CA -0.725 44.458 45.100 0.139 0.000 0.855 113 G HN 0.215 nan 8.290 nan 0.000 0.560 114 R N 1.285 121.777 120.500 -0.013 0.000 2.298 114 R HA 0.543 4.884 4.340 0.001 0.000 0.310 114 R C -1.626 174.486 176.300 -0.313 0.000 1.068 114 R CA -1.073 54.914 56.100 -0.188 0.000 0.957 114 R CB 0.769 31.033 30.300 -0.061 0.000 1.003 114 R HN 0.506 nan 8.270 nan 0.000 0.454 115 P HA 0.176 nan 4.420 nan 0.000 0.278 115 P C -0.627 176.395 177.300 -0.463 0.000 1.266 115 P CA -0.506 62.153 63.100 -0.736 0.000 0.807 115 P CB 1.002 31.701 31.700 -1.667 0.000 1.094 116 K N -0.524 119.679 120.400 -0.329 0.000 2.186 116 K HA 0.307 4.627 4.320 0.001 0.000 0.202 116 K C 0.892 177.356 176.600 -0.227 0.000 1.052 116 K CA 0.751 56.910 56.287 -0.213 0.000 0.965 116 K CB -0.474 31.947 32.500 -0.132 0.000 0.746 116 K HN 0.647 nan 8.250 nan 0.000 0.457 117 A N 0.162 122.818 122.820 -0.274 0.000 2.606 117 A HA 0.730 5.050 4.320 0.001 0.000 0.293 117 A C -1.361 176.073 177.584 -0.250 0.000 1.082 117 A CA -0.688 51.220 52.037 -0.215 0.000 0.685 117 A CB 1.250 20.186 19.000 -0.107 0.000 1.284 117 A HN 0.044 nan 8.150 nan 0.000 0.408 118 I N 1.174 121.639 120.570 -0.175 0.000 2.498 118 I HA 0.395 4.566 4.170 0.001 0.000 0.290 118 I C -0.466 175.691 176.117 0.066 0.000 1.032 118 I CA -0.861 60.381 61.300 -0.097 0.000 1.073 118 I CB 2.120 39.929 38.000 -0.318 0.000 1.251 118 I HN 0.432 nan 8.210 nan 0.000 0.426 119 K N 4.985 125.436 120.400 0.085 0.000 2.206 119 K HA 0.631 4.952 4.320 0.001 0.000 0.264 119 K C -0.585 176.041 176.600 0.043 0.000 0.967 119 K CA -0.135 56.192 56.287 0.067 0.000 0.844 119 K CB 1.649 34.175 32.500 0.042 0.000 1.099 119 K HN 0.855 nan 8.250 nan 0.000 0.441 120 T N -0.481 114.080 114.554 0.012 0.000 2.804 120 T HA 0.476 4.826 4.350 0.001 0.000 0.290 120 T C -0.130 174.545 174.700 -0.043 0.000 1.099 120 T CA -0.781 61.220 62.100 -0.165 0.000 1.011 120 T CB 1.238 69.762 68.868 -0.574 0.000 1.291 120 T HN 0.487 nan 8.240 nan 0.000 0.523 121 D N 0.023 120.433 120.400 0.017 0.000 2.453 121 D HA 0.247 4.887 4.640 0.001 0.000 0.282 121 D C 0.158 176.575 176.300 0.195 0.000 1.222 121 D CA -0.795 53.274 54.000 0.116 0.000 1.079 121 D CB -0.247 40.645 40.800 0.153 0.000 1.128 121 D HN 0.602 nan 8.370 nan 0.000 0.568 122 N N -1.630 117.172 118.700 0.170 0.000 2.313 122 N HA 0.288 5.028 4.740 0.001 0.000 0.207 122 N C 0.375 175.994 175.510 0.182 0.000 1.141 122 N CA -0.180 52.971 53.050 0.167 0.000 0.830 122 N CB 0.567 39.108 38.487 0.090 0.000 1.008 122 N HN 0.508 nan 8.380 nan 0.000 0.481 123 G N -0.026 108.920 108.800 0.243 0.000 2.559 123 G HA2 -0.024 3.936 3.960 0.001 0.000 0.235 123 G HA3 -0.024 3.936 3.960 0.001 0.000 0.235 123 G C 1.072 175.981 174.900 0.014 0.000 1.266 123 G CA -0.183 44.961 45.100 0.073 0.000 0.847 123 G HN 0.300 nan 8.290 nan 0.000 0.583 124 S N -0.620 115.022 115.700 -0.097 0.000 2.447 124 S HA -0.219 4.251 4.470 0.001 0.000 0.233 124 S C 2.302 176.796 174.600 -0.176 0.000 1.006 124 S CA 1.360 59.502 58.200 -0.097 0.000 0.957 124 S CB -0.898 62.234 63.200 -0.113 0.000 0.773 124 S HN 1.113 nan 8.310 nan 0.000 0.507 125 C N -0.640 118.422 119.300 -0.397 0.000 2.472 125 C HA 0.335 4.796 4.460 0.001 0.000 0.278 125 C C 1.818 176.587 174.990 -0.368 0.000 1.447 125 C CA -0.493 58.222 59.018 -0.504 0.000 1.773 125 C CB -2.020 25.219 27.740 -0.835 0.000 1.793 125 C HN 0.434 nan 8.230 nan 0.000 0.544 126 F N 2.140 122.105 119.950 0.025 0.000 2.622 126 F HA 0.154 4.681 4.527 0.001 0.000 0.288 126 F C 2.492 178.439 175.800 0.245 0.000 1.120 126 F CA 1.231 59.333 58.000 0.172 0.000 1.423 126 F CB -0.747 38.423 39.000 0.283 0.000 1.127 126 F HN 0.322 nan 8.300 nan 0.000 0.588 127 T N -2.735 112.011 114.554 0.319 0.000 3.069 127 T HA 0.150 4.500 4.350 0.001 0.000 0.252 127 T C 0.868 175.660 174.700 0.153 0.000 1.053 127 T CA 0.128 62.381 62.100 0.256 0.000 0.964 127 T CB -0.753 68.226 68.868 0.185 0.000 1.005 127 T HN 0.080 nan 8.240 nan 0.000 0.532 128 S N 1.119 116.879 115.700 0.101 0.000 2.576 128 S HA 0.212 4.683 4.470 0.001 0.000 0.272 128 S C 1.247 175.902 174.600 0.092 0.000 1.352 128 S CA -0.586 57.649 58.200 0.059 0.000 1.021 128 S CB 1.417 64.620 63.200 0.004 0.000 0.887 128 S HN 0.421 nan 8.310 nan 0.000 0.542 129 K N 0.890 121.332 120.400 0.070 0.000 2.063 129 K HA -0.136 4.184 4.320 0.001 0.000 0.208 129 K C 2.361 179.023 176.600 0.103 0.000 1.048 129 K CA 1.546 57.882 56.287 0.081 0.000 0.928 129 K CB -0.648 31.886 32.500 0.056 0.000 0.713 129 K HN 0.622 nan 8.250 nan 0.000 0.442 130 S N -0.421 115.331 115.700 0.087 0.000 2.359 130 S HA -0.147 4.324 4.470 0.001 0.000 0.224 130 S C 1.785 176.493 174.600 0.180 0.000 1.035 130 S CA 2.093 60.359 58.200 0.109 0.000 1.018 130 S CB -0.466 62.764 63.200 0.051 0.000 0.876 130 S HN 0.507 nan 8.310 nan 0.000 0.448 131 T N 2.592 117.243 114.554 0.162 0.000 2.857 131 T HA 0.030 4.380 4.350 0.001 0.000 0.266 131 T C 2.003 176.887 174.700 0.308 0.000 1.048 131 T CA 0.772 63.021 62.100 0.248 0.000 1.139 131 T CB -0.157 68.843 68.868 0.220 0.000 0.874 131 T HN 0.303 nan 8.240 nan 0.000 0.455 132 R N 1.317 121.959 120.500 0.236 0.000 2.096 132 R HA -0.032 4.309 4.340 0.001 0.000 0.235 132 R C 2.332 178.757 176.300 0.208 0.000 1.127 132 R CA 1.186 57.418 56.100 0.219 0.000 0.968 132 R CB -0.644 29.762 30.300 0.177 0.000 0.861 132 R HN 0.395 nan 8.270 nan 0.000 0.440 133 E N 0.112 120.435 120.200 0.206 0.000 2.106 133 E HA -0.178 4.172 4.350 0.001 0.000 0.192 133 E C 1.766 178.503 176.600 0.230 0.000 0.984 133 E CA 1.022 57.528 56.400 0.176 0.000 0.806 133 E CB -0.378 29.410 29.700 0.146 0.000 0.750 133 E HN 0.371 nan 8.360 nan 0.000 0.458 134 W N 0.486 121.871 121.300 0.142 0.000 2.358 134 W HA -0.100 4.561 4.660 0.000 0.000 0.303 134 W C 1.795 178.464 176.519 0.249 0.000 1.208 134 W CA 1.680 59.154 57.345 0.215 0.000 1.274 134 W CB -0.187 29.427 29.460 0.258 0.000 1.138 134 W HN 0.106 nan 8.180 nan 0.000 0.515 135 L N 0.097 121.613 121.223 0.489 0.000 2.056 135 L HA -0.169 4.171 4.340 0.001 0.000 0.207 135 L C 2.690 179.623 176.870 0.105 0.000 1.078 135 L CA 1.296 56.288 54.840 0.252 0.000 0.749 135 L CB -1.285 40.841 42.059 0.111 0.000 0.901 135 L HN 0.062 nan 8.230 nan 0.000 0.433 136 A N -0.039 122.838 122.820 0.094 0.000 1.933 136 A HA -0.240 4.080 4.320 0.001 0.000 0.218 136 A C 2.429 179.997 177.584 -0.026 0.000 1.175 136 A CA 1.608 53.665 52.037 0.033 0.000 0.628 136 A CB -0.578 18.447 19.000 0.041 0.000 0.814 136 A HN 0.337 nan 8.150 nan 0.000 0.444 137 R N -1.751 118.709 120.500 -0.068 0.000 2.105 137 R HA -0.198 4.142 4.340 0.001 0.000 0.239 137 R C 1.655 177.762 176.300 -0.321 0.000 1.135 137 R CA 1.853 57.825 56.100 -0.212 0.000 0.967 137 R CB -0.285 29.830 30.300 -0.308 0.000 0.861 137 R HN 0.695 nan 8.270 nan 0.000 0.442 138 W N -0.478 120.621 121.300 -0.335 0.000 3.003 138 W HA 0.240 4.900 4.660 0.000 0.000 0.257 138 W C 1.035 177.425 176.519 -0.216 0.000 1.308 138 W CA 0.772 57.924 57.345 -0.321 0.000 1.529 138 W CB 0.479 29.666 29.460 -0.455 0.000 1.115 138 W HN 0.401 nan 8.180 nan 0.000 0.659 139 G N 1.249 110.063 108.800 0.024 0.000 2.182 139 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 139 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 139 G C -0.206 174.676 174.900 -0.031 0.000 1.042 139 G CA -0.284 44.810 45.100 -0.011 0.000 0.775 139 G HN 0.194 nan 8.290 nan 0.000 0.501 140 I N 1.031 121.574 120.570 -0.046 0.000 2.336 140 I HA 0.589 4.759 4.170 0.001 0.000 0.292 140 I C 0.930 176.988 176.117 -0.099 0.000 0.991 140 I CA -0.594 60.625 61.300 -0.134 0.000 1.227 140 I CB 1.675 39.527 38.000 -0.246 0.000 1.366 140 I HN 0.300 nan 8.210 nan 0.000 0.466 141 A N 5.302 128.064 122.820 -0.097 0.000 2.407 141 A HA 0.352 4.672 4.320 0.001 0.000 0.248 141 A C -0.695 176.890 177.584 0.002 0.000 1.082 141 A CA 0.176 52.190 52.037 -0.038 0.000 0.785 141 A CB 0.160 19.132 19.000 -0.046 0.000 1.020 141 A HN 0.766 nan 8.150 nan 0.000 0.489 142 H N -0.132 118.893 119.070 -0.075 0.000 2.679 142 H HA 0.709 5.265 4.556 0.000 0.000 0.360 142 H C -0.712 174.595 175.328 -0.034 0.000 1.105 142 H CA 0.299 56.304 56.048 -0.070 0.000 1.196 142 H CB 1.817 31.558 29.762 -0.036 0.000 1.636 142 H HN 0.694 nan 8.280 nan 0.000 0.531 143 T N 2.096 116.554 114.554 -0.160 0.000 2.909 143 T HA 0.359 4.710 4.350 0.001 0.000 0.299 143 T C 0.330 174.864 174.700 -0.276 0.000 1.073 143 T CA 0.031 61.992 62.100 -0.233 0.000 0.999 143 T CB 0.871 69.686 68.868 -0.089 0.000 1.098 143 T HN 0.778 nan 8.240 nan 0.000 0.477 144 T N 0.609 115.022 114.554 -0.234 0.000 3.040 144 T HA 0.410 4.760 4.350 0.001 0.000 0.266 144 T C 1.234 175.898 174.700 -0.059 0.000 1.005 144 T CA 0.223 62.245 62.100 -0.131 0.000 0.906 144 T CB 0.026 68.830 68.868 -0.108 0.000 1.082 144 T HN 0.734 nan 8.240 nan 0.000 0.531 145 G N 1.332 110.094 108.800 -0.063 0.000 2.443 145 G HA2 0.449 4.409 3.960 0.001 0.000 0.286 145 G HA3 0.449 4.409 3.960 0.001 0.000 0.286 145 G C 0.252 175.141 174.900 -0.017 0.000 1.393 145 G CA -0.328 44.750 45.100 -0.037 0.000 1.080 145 G HN 0.486 nan 8.290 nan 0.000 0.566 146 I N 0.832 121.394 120.570 -0.012 0.000 3.597 146 I HA 0.156 4.326 4.170 0.001 0.000 0.323 146 I C -1.548 174.568 176.117 -0.003 0.000 1.535 146 I CA -0.453 60.844 61.300 -0.004 0.000 1.028 146 I CB 1.369 39.368 38.000 -0.001 0.000 1.354 146 I HN 0.259 nan 8.210 nan 0.000 0.544 147 P HA 0.151 nan 4.420 nan 0.000 0.269 147 P C 0.528 177.829 177.300 0.001 0.000 1.601 147 P CA 0.336 63.434 63.100 -0.004 0.000 0.831 147 P CB -0.336 31.359 31.700 -0.008 0.000 1.688 148 G N 0.487 109.290 108.800 0.004 0.000 2.671 148 G HA2 0.163 4.123 3.960 0.001 0.000 0.275 148 G HA3 0.163 4.123 3.960 0.001 0.000 0.275 148 G C 0.400 175.305 174.900 0.008 0.000 1.368 148 G CA -0.355 44.750 45.100 0.009 0.000 1.044 148 G HN 0.045 nan 8.290 nan 0.000 0.543 149 N N -1.808 116.898 118.700 0.010 0.000 2.181 149 N HA 0.258 4.999 4.740 0.001 0.000 0.207 149 N C 0.108 175.623 175.510 0.009 0.000 1.182 149 N CA -0.060 52.995 53.050 0.009 0.000 0.893 149 N CB 0.853 39.346 38.487 0.009 0.000 1.032 149 N HN 0.316 nan 8.380 nan 0.000 0.513 150 S N -1.120 114.586 115.700 0.011 0.000 2.819 150 S HA 0.260 4.731 4.470 0.001 0.000 0.299 150 S C -1.131 173.477 174.600 0.012 0.000 1.192 150 S CA -0.667 57.540 58.200 0.011 0.000 0.847 150 S CB 1.669 64.876 63.200 0.012 0.000 1.224 150 S HN -0.006 nan 8.310 nan 0.000 0.537 151 Q N 1.077 120.885 119.800 0.013 0.000 2.286 151 Q HA 0.377 4.718 4.340 0.001 0.000 0.265 151 Q C 0.963 176.974 176.000 0.018 0.000 1.080 151 Q CA 0.919 56.731 55.803 0.015 0.000 0.906 151 Q CB -0.292 28.455 28.738 0.016 0.000 1.227 151 Q HN 0.946 nan 8.270 nan 0.000 0.409 152 G N 3.927 112.737 108.800 0.018 0.000 2.565 152 G HA2 -0.356 3.604 3.960 0.001 0.000 0.295 152 G HA3 -0.356 3.604 3.960 0.001 0.000 0.295 152 G C -0.330 174.584 174.900 0.023 0.000 1.165 152 G CA 0.476 45.588 45.100 0.021 0.000 0.977 152 G HN 0.740 nan 8.290 nan 0.000 0.546 153 Q N 0.061 119.878 119.800 0.028 0.000 2.851 153 Q HA 0.750 5.091 4.340 0.001 0.000 0.331 153 Q C 1.038 177.057 176.000 0.032 0.000 0.979 153 Q CA 0.435 56.257 55.803 0.031 0.000 0.955 153 Q CB 1.199 29.957 28.738 0.034 0.000 1.298 153 Q HN 1.251 nan 8.270 nan 0.000 0.432 154 A N 1.914 124.750 122.820 0.028 0.000 1.930 154 A HA -0.185 4.135 4.320 0.001 0.000 0.217 154 A C 1.964 179.564 177.584 0.026 0.000 1.175 154 A CA 1.386 53.438 52.037 0.026 0.000 0.627 154 A CB -0.275 18.738 19.000 0.022 0.000 0.815 154 A HN 0.727 nan 8.150 nan 0.000 0.443 155 M N -0.870 118.746 119.600 0.026 0.000 2.073 155 M HA -0.156 4.325 4.480 0.001 0.000 0.258 155 M C 2.071 178.383 176.300 0.020 0.000 1.070 155 M CA 2.142 57.456 55.300 0.023 0.000 1.103 155 M CB -0.240 32.376 32.600 0.027 0.000 1.321 155 M HN 0.239 nan 8.290 nan 0.000 0.405 156 V N 0.034 119.962 119.914 0.023 0.000 2.667 156 V HA -0.224 3.896 4.120 0.001 0.000 0.252 156 V C 1.754 177.861 176.094 0.022 0.000 1.065 156 V CA 2.021 64.331 62.300 0.017 0.000 1.083 156 V CB -0.481 31.355 31.823 0.022 0.000 0.692 156 V HN 0.563 nan 8.190 nan 0.000 0.468 157 E N -0.222 119.996 120.200 0.030 0.000 2.106 157 E HA -0.228 4.123 4.350 0.001 0.000 0.192 157 E C 2.358 178.974 176.600 0.027 0.000 0.984 157 E CA 1.169 57.589 56.400 0.034 0.000 0.806 157 E CB -0.209 29.513 29.700 0.037 0.000 0.750 157 E HN 0.515 nan 8.360 nan 0.000 0.458 158 R N 0.912 121.426 120.500 0.023 0.000 2.073 158 R HA -0.073 4.268 4.340 0.001 0.000 0.229 158 R C 2.262 178.574 176.300 0.019 0.000 1.120 158 R CA 1.137 57.251 56.100 0.023 0.000 0.967 158 R CB -0.155 30.160 30.300 0.024 0.000 0.862 158 R HN 0.121 nan 8.270 nan 0.000 0.436 159 A N 1.617 124.444 122.820 0.011 0.000 1.908 159 A HA -0.201 4.119 4.320 0.001 0.000 0.218 159 A C 1.773 179.354 177.584 -0.005 0.000 1.181 159 A CA 1.690 53.724 52.037 -0.004 0.000 0.627 159 A CB -0.627 18.361 19.000 -0.019 0.000 0.818 159 A HN 0.414 nan 8.150 nan 0.000 0.445 160 N N -0.451 118.251 118.700 0.004 0.000 2.104 160 N HA -0.169 4.571 4.740 0.001 0.000 0.190 160 N C 1.852 177.368 175.510 0.009 0.000 1.024 160 N CA 1.504 54.559 53.050 0.009 0.000 0.853 160 N CB -0.468 38.035 38.487 0.027 0.000 1.008 160 N HN 0.606 nan 8.380 nan 0.000 0.424 161 R N 0.732 121.241 120.500 0.015 0.000 2.066 161 R HA 0.050 4.390 4.340 0.001 0.000 0.232 161 R C 2.222 178.532 176.300 0.016 0.000 1.131 161 R CA 0.729 56.839 56.100 0.016 0.000 0.955 161 R CB -0.217 30.095 30.300 0.020 0.000 0.851 161 R HN 0.172 nan 8.270 nan 0.000 0.432 162 L N 0.709 121.943 121.223 0.019 0.000 2.083 162 L HA -0.203 4.137 4.340 0.001 0.000 0.209 162 L C 2.464 179.338 176.870 0.007 0.000 1.083 162 L CA 0.632 55.488 54.840 0.027 0.000 0.752 162 L CB -0.421 41.661 42.059 0.038 0.000 0.899 162 L HN 0.269 nan 8.230 nan 0.000 0.433 163 L N 0.105 121.322 121.223 -0.011 0.000 2.027 163 L HA -0.194 4.146 4.340 0.001 0.000 0.206 163 L C 2.463 179.327 176.870 -0.009 0.000 1.074 163 L CA 1.846 56.672 54.840 -0.022 0.000 0.745 163 L CB -0.423 41.620 42.059 -0.027 0.000 0.898 163 L HN 0.049 nan 8.230 nan 0.000 0.433 164 K N -0.507 119.891 120.400 -0.003 0.000 2.097 164 K HA -0.149 4.172 4.320 0.001 0.000 0.206 164 K C 1.773 178.376 176.600 0.005 0.000 1.049 164 K CA 1.454 57.739 56.287 -0.002 0.000 0.933 164 K CB -0.230 32.267 32.500 -0.005 0.000 0.717 164 K HN 0.344 nan 8.250 nan 0.000 0.442 165 D N 0.694 121.101 120.400 0.011 0.000 2.117 165 D HA -0.147 4.493 4.640 0.001 0.000 0.197 165 D C 1.790 178.103 176.300 0.023 0.000 0.987 165 D CA 1.155 55.166 54.000 0.018 0.000 0.829 165 D CB -0.016 40.799 40.800 0.026 0.000 0.961 165 D HN -0.049 nan 8.370 nan 0.000 0.460 166 K N 0.738 121.151 120.400 0.021 0.000 2.097 166 K HA -0.003 4.317 4.320 0.001 0.000 0.206 166 K C 2.047 178.662 176.600 0.025 0.000 1.049 166 K CA 0.687 56.988 56.287 0.023 0.000 0.933 166 K CB -0.469 32.033 32.500 0.004 0.000 0.717 166 K HN 0.143 nan 8.250 nan 0.000 0.442 167 I N 0.083 120.664 120.570 0.018 0.000 2.252 167 I HA -0.248 3.922 4.170 0.001 0.000 0.245 167 I C 2.620 178.758 176.117 0.035 0.000 1.102 167 I CA 1.150 62.465 61.300 0.025 0.000 1.385 167 I CB -0.238 37.769 38.000 0.012 0.000 1.064 167 I HN 0.213 nan 8.210 nan 0.000 0.414 168 R N 0.836 121.352 120.500 0.027 0.000 2.073 168 R HA -0.150 4.190 4.340 0.001 0.000 0.234 168 R C 2.290 178.611 176.300 0.034 0.000 1.134 168 R CA 1.679 57.797 56.100 0.030 0.000 0.952 168 R CB -0.236 30.076 30.300 0.019 0.000 0.850 168 R HN 0.143 nan 8.270 nan 0.000 0.433 169 V N 1.626 121.558 119.914 0.030 0.000 2.343 169 V HA -0.258 3.862 4.120 0.001 0.000 0.247 169 V C 2.410 178.522 176.094 0.031 0.000 1.051 169 V CA 1.765 64.082 62.300 0.028 0.000 1.036 169 V CB -0.398 31.444 31.823 0.031 0.000 0.654 169 V HN 0.340 nan 8.190 nan 0.000 0.451 170 L N -0.036 121.213 121.223 0.042 0.000 2.056 170 L HA -0.113 4.227 4.340 0.001 0.000 0.207 170 L C 2.739 179.644 176.870 0.058 0.000 1.078 170 L CA 1.506 56.375 54.840 0.048 0.000 0.749 170 L CB -0.860 41.236 42.059 0.062 0.000 0.901 170 L HN 0.345 nan 8.230 nan 0.000 0.433 171 A N 0.034 122.908 122.820 0.091 0.000 1.877 171 A HA -0.213 4.108 4.320 0.001 0.000 0.216 171 A C 2.186 179.809 177.584 0.066 0.000 1.186 171 A CA 1.615 53.755 52.037 0.171 0.000 0.620 171 A CB -0.454 18.665 19.000 0.198 0.000 0.822 171 A HN 0.426 nan 8.150 nan 0.000 0.443 172 E N -0.739 119.481 120.200 0.035 0.000 2.110 172 E HA -0.120 4.230 4.350 0.001 0.000 0.193 172 E C 2.083 178.643 176.600 -0.066 0.000 0.988 172 E CA 0.697 57.090 56.400 -0.013 0.000 0.804 172 E CB -0.355 29.347 29.700 0.003 0.000 0.745 172 E HN 0.627 nan 8.360 nan 0.000 0.458 173 G N 1.230 110.001 108.800 -0.049 0.000 2.450 173 G HA2 -0.242 3.718 3.960 0.001 0.000 0.220 173 G HA3 -0.242 3.718 3.960 0.001 0.000 0.220 173 G C 1.042 175.864 174.900 -0.130 0.000 1.130 173 G CA 0.841 45.903 45.100 -0.063 0.000 0.760 173 G HN 0.132 nan 8.290 nan 0.000 0.557 174 D N -0.079 120.197 120.400 -0.207 0.000 2.340 174 D HA 0.220 4.860 4.640 0.001 0.000 0.220 174 D C 1.931 177.800 176.300 -0.719 0.000 1.039 174 D CA 0.844 54.598 54.000 -0.411 0.000 0.866 174 D CB 0.043 40.590 40.800 -0.421 0.000 0.913 174 D HN 0.386 nan 8.370 nan 0.000 0.523 175 G N 0.438 108.945 108.800 -0.490 0.000 2.157 175 G HA2 -0.252 3.708 3.960 0.001 0.000 0.239 175 G HA3 -0.252 3.708 3.960 0.001 0.000 0.239 175 G C -0.100 174.593 174.900 -0.345 0.000 0.982 175 G CA -0.497 44.364 45.100 -0.399 0.000 0.650 175 G HN 0.195 nan 8.290 nan 0.000 0.527 176 F N 0.989 120.936 119.950 -0.004 0.000 2.313 176 F HA 0.640 5.167 4.527 0.000 0.000 0.369 176 F C 1.374 177.169 175.800 -0.008 0.000 1.109 176 F CA -1.438 56.558 58.000 -0.007 0.000 1.132 176 F CB 1.165 40.160 39.000 -0.008 0.000 1.291 176 F HN -0.100 nan 8.300 nan 0.000 0.496 177 M N 0.781 120.464 119.600 0.138 0.000 2.514 177 M HA 0.088 4.569 4.480 0.001 0.000 0.258 177 M C 0.946 177.285 176.300 0.065 0.000 1.119 177 M CA 0.791 56.136 55.300 0.074 0.000 1.111 177 M CB -0.451 32.175 32.600 0.043 0.000 1.390 177 M HN 0.342 nan 8.290 nan 0.000 0.475 178 K N -0.018 120.428 120.400 0.076 0.000 3.690 178 K HA 0.401 4.721 4.320 0.001 0.000 0.291 178 K C 0.257 176.871 176.600 0.022 0.000 0.984 178 K CA -0.481 55.828 56.287 0.036 0.000 1.581 178 K CB -0.333 32.181 32.500 0.023 0.000 3.336 178 K HN -0.064 nan 8.250 nan 0.000 0.998 179 R N 1.172 121.665 120.500 -0.010 0.000 2.543 179 R HA 0.254 4.594 4.340 0.001 0.000 0.277 179 R C -0.270 175.964 176.300 -0.110 0.000 1.074 179 R CA -0.067 56.001 56.100 -0.052 0.000 1.076 179 R CB -0.007 30.255 30.300 -0.064 0.000 0.993 179 R HN 0.323 nan 8.270 nan 0.000 0.459 180 I N 6.678 127.151 120.570 -0.161 0.000 2.441 180 I HA 0.171 4.341 4.170 0.001 0.000 0.287 180 I C -1.843 174.039 176.117 -0.392 0.000 1.049 180 I CA -2.232 58.844 61.300 -0.373 0.000 1.381 180 I CB 1.245 39.096 38.000 -0.248 0.000 1.409 180 I HN 0.464 nan 8.210 nan 0.000 0.523 181 P HA 0.004 nan 4.420 nan 0.000 0.265 181 P C 0.661 177.818 177.300 -0.239 0.000 1.193 181 P CA 0.118 63.008 63.100 -0.349 0.000 0.765 181 P CB 0.415 31.888 31.700 -0.378 0.000 0.823 182 T N 1.055 115.520 114.554 -0.148 0.000 2.685 182 T HA -0.200 4.151 4.350 0.001 0.000 0.268 182 T C 1.685 176.331 174.700 -0.091 0.000 1.034 182 T CA 2.322 64.359 62.100 -0.104 0.000 1.149 182 T CB -0.733 68.092 68.868 -0.072 0.000 0.860 182 T HN 0.607 nan 8.240 nan 0.000 0.449 183 S N 0.670 116.318 115.700 -0.086 0.000 2.515 183 S HA 0.046 4.516 4.470 0.001 0.000 0.231 183 S C 1.628 176.193 174.600 -0.058 0.000 0.987 183 S CA 0.383 58.547 58.200 -0.060 0.000 0.936 183 S CB -0.090 63.084 63.200 -0.043 0.000 0.766 183 S HN 0.313 nan 8.310 nan 0.000 0.528 184 K N 0.854 121.197 120.400 -0.094 0.000 2.355 184 K HA 0.264 4.584 4.320 0.001 0.000 0.198 184 K C 1.839 178.403 176.600 -0.060 0.000 1.039 184 K CA 0.100 56.349 56.287 -0.064 0.000 1.075 184 K CB -0.097 32.339 32.500 -0.107 0.000 0.870 184 K HN 0.510 nan 8.250 nan 0.000 0.540 185 Q N 0.290 120.039 119.800 -0.085 0.000 2.050 185 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 185 Q C 2.091 178.071 176.000 -0.034 0.000 0.980 185 Q CA 1.782 57.547 55.803 -0.064 0.000 0.840 185 Q CB -0.299 28.395 28.738 -0.073 0.000 0.898 185 Q HN 0.389 nan 8.270 nan 0.000 0.424 186 G N 1.012 109.792 108.800 -0.033 0.000 2.446 186 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 186 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 186 G C 1.141 176.034 174.900 -0.011 0.000 1.168 186 G CA 0.756 45.841 45.100 -0.024 0.000 0.771 186 G HN 0.310 nan 8.290 nan 0.000 0.551 187 E N -0.339 119.857 120.200 -0.006 0.000 2.106 187 E HA -0.021 4.330 4.350 0.001 0.000 0.192 187 E C 2.451 179.061 176.600 0.017 0.000 0.984 187 E CA 0.413 56.815 56.400 0.002 0.000 0.806 187 E CB -0.104 29.600 29.700 0.006 0.000 0.750 187 E HN 0.415 nan 8.360 nan 0.000 0.458 188 L N 0.722 121.960 121.223 0.025 0.000 2.056 188 L HA -0.159 4.181 4.340 0.001 0.000 0.207 188 L C 2.370 179.258 176.870 0.031 0.000 1.078 188 L CA 0.599 55.465 54.840 0.043 0.000 0.749 188 L CB -0.053 42.041 42.059 0.058 0.000 0.901 188 L HN 0.145 nan 8.230 nan 0.000 0.433 189 L N -0.108 121.123 121.223 0.013 0.000 2.046 189 L HA -0.136 4.205 4.340 0.001 0.000 0.208 189 L C 2.558 179.440 176.870 0.019 0.000 1.077 189 L CA 2.022 56.867 54.840 0.008 0.000 0.747 189 L CB -0.831 41.224 42.059 -0.007 0.000 0.896 189 L HN 0.259 nan 8.230 nan 0.000 0.432 190 A N -0.713 122.119 122.820 0.020 0.000 1.902 190 A HA -0.276 4.044 4.320 0.001 0.000 0.217 190 A C 2.463 180.089 177.584 0.071 0.000 1.181 190 A CA 1.998 54.055 52.037 0.033 0.000 0.623 190 A CB -0.619 18.388 19.000 0.012 0.000 0.818 190 A HN 0.492 nan 8.150 nan 0.000 0.443 191 K N -0.380 120.059 120.400 0.065 0.000 2.057 191 K HA -0.082 4.238 4.320 0.001 0.000 0.207 191 K C 2.135 178.826 176.600 0.151 0.000 1.049 191 K CA 1.169 57.527 56.287 0.119 0.000 0.931 191 K CB -0.305 32.245 32.500 0.083 0.000 0.714 191 K HN 0.379 nan 8.250 nan 0.000 0.440 192 A N 1.297 124.161 122.820 0.074 0.000 1.930 192 A HA -0.179 4.141 4.320 0.001 0.000 0.217 192 A C 2.112 179.686 177.584 -0.018 0.000 1.175 192 A CA 1.622 53.673 52.037 0.024 0.000 0.627 192 A CB -0.474 18.530 19.000 0.007 0.000 0.815 192 A HN 0.511 nan 8.150 nan 0.000 0.443 193 M N -1.738 117.869 119.600 0.012 0.000 2.099 193 M HA -0.131 4.349 4.480 0.001 0.000 0.262 193 M C 2.155 178.460 176.300 0.009 0.000 1.067 193 M CA 2.226 57.516 55.300 -0.017 0.000 1.124 193 M CB -0.345 32.262 32.600 0.012 0.000 1.353 193 M HN 0.545 nan 8.290 nan 0.000 0.410 194 Y N 1.032 121.334 120.300 0.003 0.000 2.128 194 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 194 Y C 2.161 178.069 175.900 0.013 0.000 1.154 194 Y CA 2.041 60.206 58.100 0.108 0.000 1.149 194 Y CB -0.909 37.594 38.460 0.073 0.000 0.976 194 Y HN 0.309 nan 8.280 nan 0.000 0.505 195 A N 0.620 123.269 122.820 -0.286 0.000 1.940 195 A HA -0.156 4.164 4.320 0.001 0.000 0.219 195 A C 2.264 179.397 177.584 -0.752 0.000 1.176 195 A CA 1.994 53.757 52.037 -0.456 0.000 0.631 195 A CB -1.127 17.782 19.000 -0.152 0.000 0.814 195 A HN 0.593 nan 8.150 nan 0.000 0.446 196 L N -0.904 119.892 121.223 -0.712 0.000 2.341 196 L HA -0.020 4.320 4.340 0.001 0.000 0.214 196 L C 1.802 178.158 176.870 -0.856 0.000 1.115 196 L CA 0.526 54.721 54.840 -1.076 0.000 0.820 196 L CB -0.323 41.405 42.059 -0.552 0.000 0.944 196 L HN 0.336 nan 8.230 nan 0.000 0.452 197 N N -1.495 116.852 118.700 -0.588 0.000 2.454 197 N HA 0.014 4.755 4.740 0.001 0.000 0.177 197 N C 0.798 175.933 175.510 -0.624 0.000 1.049 197 N CA 0.742 53.451 53.050 -0.568 0.000 0.887 197 N CB 0.336 38.407 38.487 -0.692 0.000 1.095 197 N HN 0.304 nan 8.380 nan 0.000 0.446 198 H N -0.424 118.486 119.070 -0.267 0.000 2.505 198 H HA 0.190 4.746 4.556 0.000 0.000 0.260 198 H C 0.211 175.421 175.328 -0.196 0.000 1.232 198 H CA -0.496 55.448 56.048 -0.174 0.000 0.991 198 H CB -0.324 29.366 29.762 -0.121 0.000 1.729 198 H HN 0.008 nan 8.280 nan 0.000 0.561 199 F N 1.672 121.514 119.950 -0.179 0.000 2.549 199 F HA -0.134 4.394 4.527 0.000 0.000 0.295 199 F C 1.007 176.753 175.800 -0.090 0.000 1.124 199 F CA 0.311 58.221 58.000 -0.150 0.000 1.482 199 F CB -0.676 38.257 39.000 -0.110 0.000 1.108 199 F HN 0.224 nan 8.300 nan 0.000 0.602 200 E N 0.969 121.246 120.200 0.129 0.000 3.127 200 E HA -0.181 4.169 4.350 0.001 0.000 0.299 200 E C 0.412 177.050 176.600 0.064 0.000 0.757 200 E CA 0.790 57.243 56.400 0.089 0.000 1.106 200 E CB -0.036 29.718 29.700 0.091 0.000 0.714 200 E HN 0.347 nan 8.360 nan 0.000 0.498 201 R N 0.669 121.183 120.500 0.024 0.000 2.846 201 R HA 0.649 4.989 4.340 0.001 0.000 0.263 201 R C 0.430 176.709 176.300 -0.034 0.000 1.080 201 R CA -0.168 55.916 56.100 -0.027 0.000 0.961 201 R CB 1.380 31.608 30.300 -0.121 0.000 1.231 201 R HN 0.332 nan 8.270 nan 0.000 0.465 202 G N -0.621 108.148 108.800 -0.052 0.000 3.695 202 G HA2 0.030 3.991 3.960 0.001 0.000 0.277 202 G HA3 0.030 3.991 3.960 0.001 0.000 0.277 202 G C 0.395 175.253 174.900 -0.070 0.000 1.001 202 G CA -0.098 44.975 45.100 -0.045 0.000 0.837 202 G HN 0.727 nan 8.290 nan 0.000 0.492 203 E N 0.302 120.434 120.200 -0.113 0.000 2.395 203 E HA -0.250 4.101 4.350 0.001 0.000 0.214 203 E C 0.624 177.155 176.600 -0.116 0.000 1.076 203 E CA 1.261 57.564 56.400 -0.161 0.000 0.855 203 E CB -0.070 29.467 29.700 -0.272 0.000 0.745 203 E HN 0.545 nan 8.360 nan 0.000 0.485 204 N N -0.831 117.819 118.700 -0.083 0.000 3.029 204 N HA 0.069 4.809 4.740 0.001 0.000 0.198 204 N C -1.791 173.693 175.510 -0.043 0.000 1.444 204 N CA -0.075 52.940 53.050 -0.059 0.000 0.784 204 N CB 0.853 39.306 38.487 -0.056 0.000 1.539 204 N HN -0.102 nan 8.380 nan 0.000 0.582 205 T N -0.697 113.835 114.554 -0.037 0.000 2.754 205 T HA 0.439 4.789 4.350 0.001 0.000 0.296 205 T C -1.157 173.531 174.700 -0.020 0.000 1.205 205 T CA -0.781 61.304 62.100 -0.026 0.000 1.009 205 T CB 1.804 70.658 68.868 -0.024 0.000 1.368 205 T HN -0.087 nan 8.240 nan 0.000 0.509 206 K N 1.641 122.033 120.400 -0.014 0.000 2.123 206 K HA 0.456 4.776 4.320 0.001 0.000 0.248 206 K C 0.359 176.954 176.600 -0.008 0.000 0.969 206 K CA -0.413 55.868 56.287 -0.010 0.000 0.882 206 K CB 1.739 34.234 32.500 -0.008 0.000 1.080 206 K HN 0.828 nan 8.250 nan 0.000 0.441 207 T N 2.511 117.061 114.554 -0.006 0.000 2.772 207 T HA -0.149 4.201 4.350 0.001 0.000 0.268 207 T C -0.240 174.459 174.700 -0.002 0.000 1.025 207 T CA 0.778 62.875 62.100 -0.004 0.000 1.139 207 T CB -0.486 68.381 68.868 -0.003 0.000 1.053 207 T HN 0.816 nan 8.240 nan 0.000 0.483 208 N N 3.304 122.004 118.700 0.000 0.000 2.935 208 N HA 0.372 5.112 4.740 0.001 0.000 0.248 208 N C -1.813 173.701 175.510 0.006 0.000 1.276 208 N CA -1.001 52.051 53.050 0.003 0.000 0.906 208 N CB 1.090 39.580 38.487 0.004 0.000 1.564 208 N HN 0.488 nan 8.380 nan 0.000 0.500 209 L N 0.000 121.227 121.223 0.007 0.000 2.949 209 L HA 0.000 4.340 4.340 0.001 0.000 0.249 209 L CA 0.000 54.846 54.840 0.009 0.000 0.813 209 L CB 0.000 42.064 42.059 0.008 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502