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 2w3e_1_A DATA FIRST_RESID 58 DATA SEQUENCE GAMDPDLEAT LRAIVHSATS LVDARYGAME VHDRQHRVLH FVYEGIDEET DATA SEQUENCE VRRIGHLPKG LGVIGLLIED PKPLRLDDVS AHPASIGFPP YHPPMRTFLG DATA SEQUENCE VPVRVRDESF GTLYLTDKTN GQPFSDDDEV LVQALAAAAG IAVANARL 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 58 G C 0.000 175.007 174.900 0.178 0.000 0.946 58 G CA 0.000 45.164 45.100 0.107 0.000 0.502 59 A N 1.346 124.237 122.820 0.118 0.000 2.425 59 A HA 0.600 4.921 4.320 0.002 0.000 0.242 59 A C 0.969 178.566 177.584 0.021 0.000 1.077 59 A CA 0.104 52.196 52.037 0.091 0.000 0.781 59 A CB 0.147 19.168 19.000 0.034 0.000 1.020 59 A HN 0.826 nan 8.150 nan 0.000 0.494 60 M N 0.898 120.398 119.600 -0.167 0.000 2.252 60 M HA -0.026 4.455 4.480 0.002 0.000 0.321 60 M C 0.447 176.677 176.300 -0.116 0.000 1.070 60 M CA 0.315 55.453 55.300 -0.270 0.000 1.143 60 M CB 0.012 32.347 32.600 -0.442 0.000 1.498 60 M HN 0.889 nan 8.290 nan 0.000 0.445 61 D N 3.475 123.824 120.400 -0.084 0.000 2.586 61 D HA -0.041 4.600 4.640 0.002 0.000 0.234 61 D C -1.860 174.399 176.300 -0.069 0.000 1.132 61 D CA -0.734 53.232 54.000 -0.057 0.000 0.860 61 D CB 0.827 41.599 40.800 -0.046 0.000 1.159 61 D HN 0.215 nan 8.370 nan 0.000 0.490 62 P HA -0.161 nan 4.420 nan 0.000 0.216 62 P C 0.634 177.900 177.300 -0.057 0.000 1.153 62 P CA 0.997 64.064 63.100 -0.055 0.000 0.858 62 P CB 0.170 31.845 31.700 -0.041 0.000 0.789 63 D N -0.895 119.475 120.400 -0.051 0.000 2.097 63 D HA -0.130 4.511 4.640 0.002 0.000 0.195 63 D C 1.948 178.211 176.300 -0.061 0.000 0.989 63 D CA 0.936 54.906 54.000 -0.051 0.000 0.827 63 D CB -0.754 40.020 40.800 -0.043 0.000 0.966 63 D HN 0.030 nan 8.370 nan 0.000 0.456 64 L N 1.582 122.764 121.223 -0.067 0.000 2.013 64 L HA -0.205 4.135 4.340 0.002 0.000 0.212 64 L C 2.242 179.058 176.870 -0.090 0.000 1.073 64 L CA 1.918 56.710 54.840 -0.079 0.000 0.753 64 L CB -0.639 41.370 42.059 -0.084 0.000 0.890 64 L HN -0.009 nan 8.230 nan 0.000 0.432 65 E N -0.817 119.322 120.200 -0.102 0.000 2.051 65 E HA -0.221 4.130 4.350 0.002 0.000 0.192 65 E C 2.109 178.653 176.600 -0.095 0.000 0.991 65 E CA 1.212 57.545 56.400 -0.112 0.000 0.799 65 E CB -0.252 29.375 29.700 -0.120 0.000 0.748 65 E HN 0.584 nan 8.360 nan 0.000 0.449 66 A N 0.147 122.919 122.820 -0.080 0.000 1.908 66 A HA -0.202 4.119 4.320 0.002 0.000 0.218 66 A C 2.402 179.947 177.584 -0.065 0.000 1.181 66 A CA 2.156 54.150 52.037 -0.071 0.000 0.627 66 A CB -1.005 17.959 19.000 -0.060 0.000 0.818 66 A HN 0.369 nan 8.150 nan 0.000 0.445 67 T N 0.326 114.841 114.554 -0.064 0.000 2.770 67 T HA -0.016 4.335 4.350 0.002 0.000 0.263 67 T C 1.834 176.498 174.700 -0.060 0.000 1.039 67 T CA 1.350 63.416 62.100 -0.057 0.000 1.142 67 T CB -0.359 68.474 68.868 -0.059 0.000 0.868 67 T HN 0.372 nan 8.240 nan 0.000 0.435 68 L N 0.544 121.725 121.223 -0.070 0.000 2.046 68 L HA -0.091 4.250 4.340 0.002 0.000 0.208 68 L C 2.884 179.708 176.870 -0.078 0.000 1.077 68 L CA 1.405 56.202 54.840 -0.072 0.000 0.747 68 L CB -0.580 41.434 42.059 -0.075 0.000 0.896 68 L HN 0.182 nan 8.230 nan 0.000 0.432 69 R N 0.133 120.581 120.500 -0.087 0.000 2.081 69 R HA -0.130 4.211 4.340 0.002 0.000 0.235 69 R C 2.466 178.741 176.300 -0.040 0.000 1.131 69 R CA 1.323 57.369 56.100 -0.090 0.000 0.960 69 R CB -0.516 29.716 30.300 -0.113 0.000 0.856 69 R HN 0.355 nan 8.270 nan 0.000 0.436 70 A N 1.302 124.102 122.820 -0.033 0.000 1.902 70 A HA -0.141 4.180 4.320 0.002 0.000 0.217 70 A C 2.159 179.751 177.584 0.013 0.000 1.181 70 A CA 1.218 53.259 52.037 0.006 0.000 0.623 70 A CB -0.437 18.556 19.000 -0.012 0.000 0.818 70 A HN 0.177 nan 8.150 nan 0.000 0.443 71 I N -0.600 119.956 120.570 -0.023 0.000 2.202 71 I HA -0.194 3.977 4.170 0.002 0.000 0.242 71 I C 2.357 178.446 176.117 -0.048 0.000 1.091 71 I CA 1.000 62.277 61.300 -0.038 0.000 1.368 71 I CB -0.268 37.703 38.000 -0.048 0.000 1.058 71 I HN 0.152 nan 8.210 nan 0.000 0.410 72 V N 0.509 120.391 119.914 -0.053 0.000 2.287 72 V HA -0.358 3.763 4.120 0.002 0.000 0.248 72 V C 2.517 178.591 176.094 -0.034 0.000 1.053 72 V CA 2.456 64.716 62.300 -0.067 0.000 1.027 72 V CB -0.955 30.810 31.823 -0.098 0.000 0.646 72 V HN 0.501 nan 8.190 nan 0.000 0.447 73 H N 0.146 119.169 119.070 -0.078 0.000 2.353 73 H HA -0.137 4.420 4.556 0.002 0.000 0.300 73 H C 2.475 177.774 175.328 -0.048 0.000 1.090 73 H CA 2.087 58.098 56.048 -0.062 0.000 1.327 73 H CB -0.219 29.506 29.762 -0.061 0.000 1.383 73 H HN 0.327 nan 8.280 nan 0.000 0.508 74 S N -0.401 115.189 115.700 -0.183 0.000 2.368 74 S HA -0.115 4.356 4.470 0.002 0.000 0.225 74 S C 2.366 176.859 174.600 -0.179 0.000 1.030 74 S CA 0.872 58.949 58.200 -0.205 0.000 0.999 74 S CB -0.583 62.569 63.200 -0.080 0.000 0.844 74 S HN 0.679 nan 8.310 nan 0.000 0.459 75 A N 0.934 123.676 122.820 -0.130 0.000 1.902 75 A HA -0.119 4.202 4.320 0.002 0.000 0.217 75 A C 2.320 179.837 177.584 -0.111 0.000 1.181 75 A CA 2.172 54.143 52.037 -0.110 0.000 0.623 75 A CB -1.315 17.622 19.000 -0.105 0.000 0.818 75 A HN 0.502 nan 8.150 nan 0.000 0.443 76 T N -0.758 113.720 114.554 -0.128 0.000 2.737 76 T HA -0.116 4.235 4.350 0.002 0.000 0.265 76 T C 2.292 176.927 174.700 -0.107 0.000 1.038 76 T CA 1.632 63.680 62.100 -0.086 0.000 1.144 76 T CB -0.371 68.461 68.868 -0.059 0.000 0.866 76 T HN 0.516 nan 8.240 nan 0.000 0.434 77 S N 0.704 116.262 115.700 -0.237 0.000 2.359 77 S HA -0.002 4.469 4.470 0.002 0.000 0.224 77 S C 1.965 176.497 174.600 -0.113 0.000 1.035 77 S CA 0.990 59.059 58.200 -0.219 0.000 1.018 77 S CB -0.438 62.522 63.200 -0.400 0.000 0.876 77 S HN 0.407 nan 8.310 nan 0.000 0.448 78 L N 1.347 122.507 121.223 -0.105 0.000 2.240 78 L HA 0.079 4.420 4.340 0.002 0.000 0.211 78 L C 2.115 178.980 176.870 -0.008 0.000 1.106 78 L CA 0.856 55.663 54.840 -0.055 0.000 0.793 78 L CB -0.202 41.823 42.059 -0.057 0.000 0.927 78 L HN 0.412 nan 8.230 nan 0.000 0.446 79 V N -4.540 115.385 119.914 0.018 0.000 3.649 79 V HA 0.088 4.209 4.120 0.002 0.000 0.275 79 V C 0.179 176.359 176.094 0.144 0.000 1.281 79 V CA -0.084 62.281 62.300 0.109 0.000 1.143 79 V CB -0.502 31.415 31.823 0.156 0.000 0.892 79 V HN 0.443 nan 8.190 nan 0.000 0.441 80 D N 0.395 120.831 120.400 0.060 0.000 2.772 80 D HA -0.172 4.469 4.640 0.002 0.000 0.233 80 D C 0.559 176.897 176.300 0.064 0.000 1.143 80 D CA 1.221 55.239 54.000 0.031 0.000 0.700 80 D CB -1.361 39.440 40.800 0.001 0.000 1.076 80 D HN 0.997 nan 8.370 nan 0.000 0.430 81 A N -0.088 122.815 122.820 0.137 0.000 2.371 81 A HA 0.441 4.762 4.320 0.002 0.000 0.257 81 A C 1.439 179.039 177.584 0.026 0.000 1.089 81 A CA -0.052 52.103 52.037 0.196 0.000 0.794 81 A CB 1.039 20.207 19.000 0.280 0.000 1.029 81 A HN 0.108 nan 8.150 nan 0.000 0.488 82 R N 0.182 120.652 120.500 -0.051 0.000 2.093 82 R HA 0.046 4.387 4.340 0.002 0.000 0.224 82 R C -0.836 175.161 176.300 -0.505 0.000 1.101 82 R CA 1.457 57.342 56.100 -0.359 0.000 0.979 82 R CB -0.290 29.673 30.300 -0.563 0.000 0.877 82 R HN 0.705 nan 8.270 nan 0.000 0.441 83 Y N -1.991 118.376 120.300 0.111 0.000 2.477 83 Y HA 0.673 5.223 4.550 0.001 0.000 0.347 83 Y C 0.297 176.244 175.900 0.079 0.000 0.981 83 Y CA -0.893 57.266 58.100 0.099 0.000 1.033 83 Y CB 2.431 40.967 38.460 0.127 0.000 1.245 83 Y HN 0.050 nan 8.280 nan 0.000 0.455 84 G N 0.301 109.213 108.800 0.187 0.000 2.659 84 G HA2 0.831 4.791 3.960 0.002 0.000 0.296 84 G HA3 0.831 4.791 3.960 0.002 0.000 0.296 84 G C -1.875 172.979 174.900 -0.076 0.000 1.369 84 G CA -0.729 44.387 45.100 0.026 0.000 0.937 84 G HN 0.881 nan 8.290 nan 0.000 0.485 85 A N 0.931 123.575 122.820 -0.292 0.000 2.604 85 A HA 0.845 5.166 4.320 0.002 0.000 0.295 85 A C -1.138 176.128 177.584 -0.530 0.000 1.067 85 A CA -0.560 51.204 52.037 -0.456 0.000 0.683 85 A CB 1.937 20.660 19.000 -0.461 0.000 1.281 85 A HN 1.196 nan 8.150 nan 0.000 0.407 86 M N 1.155 120.552 119.600 -0.337 0.000 2.386 86 M HA 0.494 4.975 4.480 0.002 0.000 0.293 86 M C -1.534 174.839 176.300 0.121 0.000 1.120 86 M CA -0.147 55.082 55.300 -0.118 0.000 0.909 86 M CB 2.006 34.557 32.600 -0.083 0.000 1.661 86 M HN 0.787 nan 8.290 nan 0.000 0.452 87 E N 3.004 123.377 120.200 0.289 0.000 2.175 87 E HA 0.459 4.810 4.350 0.002 0.000 0.278 87 E C -1.177 175.554 176.600 0.219 0.000 0.969 87 E CA -0.814 55.836 56.400 0.417 0.000 0.796 87 E CB 2.342 32.373 29.700 0.551 0.000 1.104 87 E HN 0.434 nan 8.360 nan 0.000 0.395 88 V N 3.737 123.831 119.914 0.300 0.000 2.407 88 V HA 0.181 4.302 4.120 0.002 0.000 0.278 88 V C -0.212 176.129 176.094 0.412 0.000 1.037 88 V CA -0.476 61.984 62.300 0.268 0.000 0.900 88 V CB 0.585 32.585 31.823 0.296 0.000 0.983 88 V HN 0.680 nan 8.190 nan 0.000 0.459 89 H N 2.283 121.481 119.070 0.215 0.000 2.499 89 H HA 0.378 4.935 4.556 0.001 0.000 0.340 89 H C -0.380 175.025 175.328 0.128 0.000 1.148 89 H CA -0.770 55.372 56.048 0.156 0.000 1.215 89 H CB 2.428 32.281 29.762 0.153 0.000 1.529 89 H HN 0.733 nan 8.280 nan 0.000 0.510 90 D N 0.140 120.649 120.400 0.183 0.000 2.446 90 D HA 0.255 4.896 4.640 0.002 0.000 0.288 90 D C 0.429 176.736 176.300 0.012 0.000 1.195 90 D CA -0.273 53.784 54.000 0.095 0.000 1.095 90 D CB 0.564 41.396 40.800 0.053 0.000 1.153 90 D HN 0.624 nan 8.370 nan 0.000 0.568 91 R N -0.068 120.412 120.500 -0.034 0.000 2.679 91 R HA 0.160 4.501 4.340 0.002 0.000 0.268 91 R C 0.379 176.584 176.300 -0.159 0.000 1.044 91 R CA 0.644 56.682 56.100 -0.105 0.000 1.105 91 R CB -1.066 29.190 30.300 -0.072 0.000 0.989 91 R HN 0.656 nan 8.270 nan 0.000 0.447 92 Q N 0.670 120.297 119.800 -0.290 0.000 2.494 92 Q HA -0.212 4.128 4.340 0.002 0.000 0.272 92 Q C -0.482 175.368 176.000 -0.250 0.000 1.145 92 Q CA 0.902 56.521 55.803 -0.306 0.000 0.943 92 Q CB -1.815 26.851 28.738 -0.121 0.000 1.338 92 Q HN 1.091 nan 8.270 nan 0.000 0.492 93 H N -3.335 115.704 119.070 -0.051 0.000 2.899 93 H HA -0.173 4.385 4.556 0.002 0.000 0.282 93 H C 0.534 175.617 175.328 -0.408 0.000 1.198 93 H CA 1.508 57.472 56.048 -0.139 0.000 1.140 93 H CB -1.354 28.364 29.762 -0.072 0.000 1.317 93 H HN 0.540 nan 8.280 nan 0.000 0.375 94 R N 1.162 121.556 120.500 -0.176 0.000 2.340 94 R HA 0.362 4.703 4.340 0.002 0.000 0.300 94 R C 0.071 176.270 176.300 -0.169 0.000 1.069 94 R CA -0.428 55.573 56.100 -0.165 0.000 0.984 94 R CB 0.759 31.012 30.300 -0.079 0.000 1.003 94 R HN -0.005 nan 8.270 nan 0.000 0.459 95 V N 6.831 126.656 119.914 -0.148 0.000 2.529 95 V HA -0.055 4.066 4.120 0.002 0.000 0.292 95 V C 0.857 176.976 176.094 0.041 0.000 1.028 95 V CA 0.250 62.576 62.300 0.044 0.000 1.074 95 V CB 1.065 32.939 31.823 0.084 0.000 0.958 95 V HN 0.777 nan 8.190 nan 0.000 0.481 96 L N 4.538 125.807 121.223 0.075 0.000 2.577 96 L HA 0.437 4.778 4.340 0.002 0.000 0.225 96 L C 0.531 177.166 176.870 -0.392 0.000 1.053 96 L CA 1.150 55.908 54.840 -0.137 0.000 0.866 96 L CB 0.181 42.180 42.059 -0.100 0.000 1.132 96 L HN 0.715 nan 8.230 nan 0.000 0.486 97 H N -1.586 117.611 119.070 0.212 0.000 2.961 97 H HA 0.391 4.948 4.556 0.001 0.000 0.371 97 H C -1.780 173.750 175.328 0.336 0.000 1.190 97 H CA -0.662 55.518 56.048 0.221 0.000 1.138 97 H CB 1.917 31.769 29.762 0.150 0.000 1.816 97 H HN -0.120 nan 8.280 nan 0.000 0.551 98 F N 2.235 122.351 119.950 0.277 0.000 2.579 98 F HA 0.410 4.937 4.527 0.001 0.000 0.325 98 F C -1.426 174.517 175.800 0.239 0.000 1.162 98 F CA -0.744 57.411 58.000 0.258 0.000 0.946 98 F CB 1.161 40.327 39.000 0.277 0.000 1.211 98 F HN 0.250 nan 8.300 nan 0.000 0.447 99 V N 8.636 128.378 119.914 -0.285 0.000 2.604 99 V HA 0.785 4.906 4.120 0.002 0.000 0.305 99 V C -1.862 173.896 176.094 -0.559 0.000 1.043 99 V CA -0.443 61.610 62.300 -0.411 0.000 0.888 99 V CB 1.751 33.427 31.823 -0.245 0.000 0.995 99 V HN 0.755 nan 8.190 nan 0.000 0.429 100 Y N 2.942 122.965 120.300 -0.460 0.000 2.638 100 Y HA 0.869 5.420 4.550 0.001 0.000 0.335 100 Y C -0.890 174.913 175.900 -0.161 0.000 1.155 100 Y CA -0.916 56.952 58.100 -0.387 0.000 1.046 100 Y CB 1.395 39.551 38.460 -0.506 0.000 1.303 100 Y HN 0.780 nan 8.280 nan 0.000 0.460 101 E N 0.014 120.283 120.200 0.115 0.000 2.392 101 E HA 0.627 4.978 4.350 0.002 0.000 0.279 101 E C -0.005 176.722 176.600 0.210 0.000 0.964 101 E CA -1.084 55.391 56.400 0.124 0.000 0.777 101 E CB 1.750 31.476 29.700 0.042 0.000 1.249 101 E HN 1.567 nan 8.360 nan 0.000 0.449 102 G N 1.318 110.229 108.800 0.184 0.000 2.255 102 G HA2 -0.132 3.829 3.960 0.002 0.000 0.196 102 G HA3 -0.132 3.829 3.960 0.002 0.000 0.196 102 G C -0.134 174.929 174.900 0.273 0.000 0.998 102 G CA -0.076 45.126 45.100 0.171 0.000 0.656 102 G HN 0.470 nan 8.290 nan 0.000 0.490 103 I N 2.548 123.282 120.570 0.273 0.000 2.436 103 I HA 0.353 4.524 4.170 0.002 0.000 0.289 103 I C 0.007 176.212 176.117 0.146 0.000 1.010 103 I CA -0.910 60.508 61.300 0.196 0.000 1.098 103 I CB 1.644 39.681 38.000 0.061 0.000 1.266 103 I HN 0.372 nan 8.210 nan 0.000 0.434 104 D N 3.894 124.351 120.400 0.096 0.000 2.368 104 D HA 0.037 4.678 4.640 0.002 0.000 0.240 104 D C 0.681 177.019 176.300 0.064 0.000 1.169 104 D CA -0.308 53.733 54.000 0.069 0.000 0.906 104 D CB 1.064 41.890 40.800 0.044 0.000 1.187 104 D HN 0.522 nan 8.370 nan 0.000 0.435 105 E N -0.437 119.796 120.200 0.055 0.000 2.077 105 E HA -0.192 4.159 4.350 0.002 0.000 0.193 105 E C 1.645 178.261 176.600 0.025 0.000 0.989 105 E CA 0.776 57.208 56.400 0.054 0.000 0.800 105 E CB 0.045 29.768 29.700 0.039 0.000 0.746 105 E HN 0.490 nan 8.360 nan 0.000 0.452 106 E N 0.133 120.338 120.200 0.009 0.000 2.077 106 E HA -0.138 4.213 4.350 0.002 0.000 0.193 106 E C 2.155 178.733 176.600 -0.037 0.000 0.989 106 E CA 1.190 57.580 56.400 -0.017 0.000 0.800 106 E CB -0.187 29.503 29.700 -0.017 0.000 0.746 106 E HN 0.206 nan 8.360 nan 0.000 0.452 107 T N 0.774 115.316 114.554 -0.021 0.000 2.777 107 T HA -0.082 4.269 4.350 0.002 0.000 0.266 107 T C 2.122 176.791 174.700 -0.052 0.000 1.040 107 T CA 1.060 63.139 62.100 -0.036 0.000 1.141 107 T CB -0.204 68.653 68.868 -0.018 0.000 0.868 107 T HN -0.029 nan 8.240 nan 0.000 0.444 108 V N 1.715 121.612 119.914 -0.029 0.000 2.287 108 V HA -0.240 3.881 4.120 0.002 0.000 0.248 108 V C 2.639 178.720 176.094 -0.023 0.000 1.053 108 V CA 1.730 64.013 62.300 -0.027 0.000 1.027 108 V CB -0.579 31.277 31.823 0.055 0.000 0.646 108 V HN 0.411 nan 8.190 nan 0.000 0.447 109 R N -0.431 120.056 120.500 -0.022 0.000 2.083 109 R HA -0.156 4.185 4.340 0.002 0.000 0.237 109 R C 2.562 178.808 176.300 -0.090 0.000 1.137 109 R CA 1.668 57.746 56.100 -0.037 0.000 0.951 109 R CB -0.391 29.886 30.300 -0.039 0.000 0.851 109 R HN 0.485 nan 8.270 nan 0.000 0.434 110 R N 0.439 120.842 120.500 -0.163 0.000 2.073 110 R HA -0.087 4.254 4.340 0.002 0.000 0.234 110 R C 2.383 178.568 176.300 -0.192 0.000 1.134 110 R CA 1.434 57.318 56.100 -0.360 0.000 0.952 110 R CB -0.446 29.520 30.300 -0.558 0.000 0.850 110 R HN 0.229 nan 8.270 nan 0.000 0.433 111 I N -0.154 120.391 120.570 -0.041 0.000 2.163 111 I HA -0.264 3.907 4.170 0.002 0.000 0.243 111 I C 1.983 178.086 176.117 -0.022 0.000 1.085 111 I CA 1.559 62.880 61.300 0.034 0.000 1.347 111 I CB -0.629 37.350 38.000 -0.034 0.000 1.044 111 I HN 0.495 nan 8.210 nan 0.000 0.408 112 G N 0.698 109.484 108.800 -0.024 0.000 3.487 112 G HA2 -0.358 3.603 3.960 0.002 0.000 0.295 112 G HA3 -0.358 3.603 3.960 0.002 0.000 0.295 112 G C 0.284 175.202 174.900 0.030 0.000 1.454 112 G CA 0.465 45.580 45.100 0.025 0.000 1.039 112 G HN 0.747 nan 8.290 nan 0.000 0.624 113 H N 1.499 120.600 119.070 0.052 0.000 2.815 113 H HA 0.666 5.223 4.556 0.002 0.000 0.350 113 H C 0.840 176.182 175.328 0.023 0.000 1.080 113 H CA -0.482 55.587 56.048 0.036 0.000 1.433 113 H CB 0.409 30.186 29.762 0.025 0.000 1.432 113 H HN 0.607 nan 8.280 nan 0.000 0.592 114 L N 3.847 125.138 121.223 0.113 0.000 2.456 114 L HA 0.293 4.634 4.340 0.002 0.000 0.257 114 L C -1.625 175.229 176.870 -0.026 0.000 1.162 114 L CA -2.189 52.658 54.840 0.011 0.000 0.808 114 L CB 0.495 42.598 42.059 0.073 0.000 1.136 114 L HN 0.689 nan 8.230 nan 0.000 0.466 115 P HA 0.087 nan 4.420 nan 0.000 0.271 115 P C -0.759 176.470 177.300 -0.119 0.000 1.218 115 P CA -0.239 62.734 63.100 -0.211 0.000 0.780 115 P CB 0.731 32.162 31.700 -0.448 0.000 0.901 116 K N 1.005 121.372 120.400 -0.055 0.000 2.393 116 K HA 0.202 4.523 4.320 0.002 0.000 0.193 116 K C 1.087 177.658 176.600 -0.049 0.000 1.026 116 K CA 0.506 56.765 56.287 -0.046 0.000 1.064 116 K CB -0.111 32.364 32.500 -0.041 0.000 0.833 116 K HN 0.803 nan 8.250 nan 0.000 0.521 117 G N 1.825 110.598 108.800 -0.045 0.000 2.165 117 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 117 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 117 G C -0.039 174.829 174.900 -0.053 0.000 1.035 117 G CA -0.268 44.829 45.100 -0.005 0.000 0.744 117 G HN 0.085 nan 8.290 nan 0.000 0.501 118 L N -0.605 120.567 121.223 -0.085 0.000 2.472 118 L HA 0.730 5.071 4.340 0.002 0.000 0.256 118 L C 1.890 178.665 176.870 -0.158 0.000 1.111 118 L CA 0.121 54.896 54.840 -0.108 0.000 0.800 118 L CB 0.332 42.332 42.059 -0.099 0.000 1.286 118 L HN 1.079 nan 8.230 nan 0.000 0.479 119 G N -0.340 108.359 108.800 -0.168 0.000 2.550 119 G HA2 -0.292 3.669 3.960 0.002 0.000 0.277 119 G HA3 -0.292 3.669 3.960 0.002 0.000 0.277 119 G C 0.721 175.457 174.900 -0.274 0.000 1.190 119 G CA 0.063 45.030 45.100 -0.222 0.000 0.971 119 G HN 0.416 nan 8.290 nan 0.000 0.559 120 V N 1.762 121.443 119.914 -0.388 0.000 2.490 120 V HA -0.171 3.950 4.120 0.002 0.000 0.250 120 V C 2.966 178.830 176.094 -0.384 0.000 1.061 120 V CA 2.240 64.233 62.300 -0.513 0.000 1.064 120 V CB -0.640 30.733 31.823 -0.750 0.000 0.670 120 V HN 0.564 nan 8.190 nan 0.000 0.461 121 I N 1.277 121.650 120.570 -0.329 0.000 2.264 121 I HA -0.183 3.988 4.170 0.002 0.000 0.248 121 I C 2.642 178.704 176.117 -0.092 0.000 1.111 121 I CA 1.982 63.158 61.300 -0.207 0.000 1.382 121 I CB -2.041 35.814 38.000 -0.242 0.000 1.060 121 I HN 0.397 nan 8.210 nan 0.000 0.418 122 G N 1.168 109.900 108.800 -0.114 0.000 2.448 122 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 122 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 122 G C 1.826 176.670 174.900 -0.093 0.000 1.127 122 G CA 0.270 45.317 45.100 -0.087 0.000 0.766 122 G HN 0.367 nan 8.290 nan 0.000 0.552 123 L N -0.016 121.135 121.223 -0.119 0.000 2.201 123 L HA 0.048 4.389 4.340 0.002 0.000 0.212 123 L C 2.621 179.463 176.870 -0.048 0.000 1.105 123 L CA 0.301 55.083 54.840 -0.098 0.000 0.775 123 L CB -0.306 41.665 42.059 -0.147 0.000 0.913 123 L HN 0.174 nan 8.230 nan 0.000 0.440 124 L N -0.909 120.303 121.223 -0.018 0.000 2.353 124 L HA -0.193 4.148 4.340 0.002 0.000 0.220 124 L C 2.270 179.142 176.870 0.004 0.000 1.133 124 L CA 0.878 55.734 54.840 0.027 0.000 0.798 124 L CB -0.201 41.906 42.059 0.080 0.000 0.922 124 L HN 0.250 nan 8.230 nan 0.000 0.445 125 I N -0.442 120.103 120.570 -0.041 0.000 2.729 125 I HA -0.158 4.013 4.170 0.002 0.000 0.256 125 I C 2.611 178.643 176.117 -0.141 0.000 1.115 125 I CA 0.867 62.094 61.300 -0.122 0.000 1.446 125 I CB -0.025 37.830 38.000 -0.242 0.000 1.176 125 I HN 0.247 nan 8.210 nan 0.000 0.446 126 E N -0.356 119.775 120.200 -0.115 0.000 2.208 126 E HA -0.180 4.171 4.350 0.002 0.000 0.193 126 E C 0.047 176.622 176.600 -0.041 0.000 0.988 126 E CA 0.908 57.260 56.400 -0.081 0.000 0.828 126 E CB -0.106 29.553 29.700 -0.067 0.000 0.763 126 E HN 0.242 nan 8.360 nan 0.000 0.478 127 D N 1.764 122.147 120.400 -0.029 0.000 2.432 127 D HA 0.169 4.810 4.640 0.002 0.000 0.265 127 D C -2.371 173.931 176.300 0.004 0.000 1.160 127 D CA -2.782 51.215 54.000 -0.006 0.000 0.911 127 D CB 1.421 42.223 40.800 0.004 0.000 1.052 127 D HN -0.078 nan 8.370 nan 0.000 0.508 128 P HA 0.079 nan 4.420 nan 0.000 0.235 128 P C -0.503 176.811 177.300 0.024 0.000 1.720 128 P CA 0.164 63.274 63.100 0.016 0.000 1.003 128 P CB -0.155 31.555 31.700 0.018 0.000 1.968 129 K N 1.257 121.674 120.400 0.028 0.000 2.512 129 K HA 0.526 4.847 4.320 0.002 0.000 0.263 129 K C -2.861 173.762 176.600 0.038 0.000 0.966 129 K CA -2.500 53.806 56.287 0.031 0.000 0.851 129 K CB 2.119 34.638 32.500 0.032 0.000 1.395 129 K HN -0.089 nan 8.250 nan 0.000 0.440 130 P HA 0.097 nan 4.420 nan 0.000 0.271 130 P C -1.355 175.983 177.300 0.063 0.000 1.218 130 P CA -0.477 62.643 63.100 0.033 0.000 0.780 130 P CB 0.474 32.183 31.700 0.014 0.000 0.901 131 L N 3.553 124.834 121.223 0.096 0.000 2.372 131 L HA 0.469 4.810 4.340 0.002 0.000 0.274 131 L C -0.527 176.476 176.870 0.222 0.000 0.988 131 L CA -0.387 54.557 54.840 0.173 0.000 0.833 131 L CB 1.140 43.338 42.059 0.232 0.000 1.236 131 L HN 0.236 nan 8.230 nan 0.000 0.410 132 R N 5.225 125.848 120.500 0.205 0.000 2.514 132 R HA 0.833 5.174 4.340 0.002 0.000 0.301 132 R C -1.471 175.003 176.300 0.291 0.000 0.962 132 R CA -0.711 55.541 56.100 0.253 0.000 0.882 132 R CB 1.689 32.103 30.300 0.190 0.000 1.143 132 R HN 0.611 nan 8.270 nan 0.000 0.452 133 L N 1.532 122.980 121.223 0.375 0.000 2.409 133 L HA 0.341 4.682 4.340 0.002 0.000 0.262 133 L C -0.033 177.001 176.870 0.273 0.000 0.992 133 L CA -0.722 54.284 54.840 0.277 0.000 0.817 133 L CB 2.436 44.628 42.059 0.221 0.000 1.350 133 L HN 0.545 nan 8.230 nan 0.000 0.411 134 D N -0.063 120.447 120.400 0.184 0.000 2.305 134 D HA 0.003 4.644 4.640 0.002 0.000 0.206 134 D C -0.104 176.282 176.300 0.143 0.000 0.974 134 D CA 1.051 55.142 54.000 0.151 0.000 0.871 134 D CB 0.484 41.343 40.800 0.098 0.000 0.947 134 D HN 0.383 nan 8.370 nan 0.000 0.516 135 D N 0.267 120.748 120.400 0.135 0.000 2.472 135 D HA 0.010 4.651 4.640 0.002 0.000 0.248 135 D C 0.925 177.284 176.300 0.098 0.000 1.271 135 D CA -0.346 53.725 54.000 0.119 0.000 0.888 135 D CB 0.845 41.694 40.800 0.081 0.000 1.337 135 D HN -0.247 nan 8.370 nan 0.000 0.526 136 V N 2.853 122.837 119.914 0.115 0.000 2.332 136 V HA -0.197 3.924 4.120 0.002 0.000 0.248 136 V C 1.874 177.910 176.094 -0.095 0.000 1.055 136 V CA 3.059 65.346 62.300 -0.021 0.000 1.038 136 V CB -0.201 31.573 31.823 -0.081 0.000 0.651 136 V HN 0.602 nan 8.190 nan 0.000 0.450 137 S N -0.288 115.370 115.700 -0.070 0.000 2.603 137 S HA 0.217 4.688 4.470 0.002 0.000 0.220 137 S C 1.766 176.315 174.600 -0.085 0.000 0.967 137 S CA 0.742 58.833 58.200 -0.182 0.000 0.920 137 S CB 0.019 63.065 63.200 -0.256 0.000 0.773 137 S HN 0.794 nan 8.310 nan 0.000 0.529 138 A N 0.974 123.782 122.820 -0.020 0.000 2.169 138 A HA 0.123 4.444 4.320 0.002 0.000 0.212 138 A C 1.023 178.597 177.584 -0.017 0.000 1.153 138 A CA 0.035 52.063 52.037 -0.014 0.000 0.756 138 A CB -0.695 18.306 19.000 0.002 0.000 0.813 138 A HN 0.690 nan 8.150 nan 0.000 0.471 139 H N 1.130 120.140 119.070 -0.101 0.000 2.897 139 H HA 0.078 4.635 4.556 0.001 0.000 0.347 139 H C -1.509 173.753 175.328 -0.109 0.000 1.068 139 H CA -1.000 54.986 56.048 -0.104 0.000 1.426 139 H CB 1.191 30.867 29.762 -0.144 0.000 1.410 139 H HN 0.103 nan 8.280 nan 0.000 0.597 140 P HA -0.076 nan 4.420 nan 0.000 0.225 140 P C 0.693 178.046 177.300 0.088 0.000 1.148 140 P CA 1.192 64.288 63.100 -0.006 0.000 0.779 140 P CB 0.139 31.788 31.700 -0.085 0.000 0.780 141 A N -0.426 122.573 122.820 0.298 0.000 2.218 141 A HA 0.104 4.425 4.320 0.002 0.000 0.209 141 A C 1.368 178.896 177.584 -0.094 0.000 1.168 141 A CA 0.078 52.141 52.037 0.044 0.000 0.804 141 A CB -0.731 18.240 19.000 -0.048 0.000 0.834 141 A HN 0.229 nan 8.150 nan 0.000 0.482 142 S N -0.343 115.303 115.700 -0.089 0.000 2.537 142 S HA 0.223 4.694 4.470 0.002 0.000 0.286 142 S C 0.888 175.370 174.600 -0.196 0.000 1.299 142 S CA -0.162 57.916 58.200 -0.204 0.000 1.067 142 S CB 0.264 63.336 63.200 -0.213 0.000 0.864 142 S HN 0.405 nan 8.310 nan 0.000 0.494 143 I N 4.663 125.088 120.570 -0.241 0.000 3.228 143 I HA 0.352 4.523 4.170 0.002 0.000 0.279 143 I C 0.884 176.859 176.117 -0.236 0.000 1.221 143 I CA 1.256 62.436 61.300 -0.199 0.000 1.458 143 I CB -0.299 37.598 38.000 -0.172 0.000 1.105 143 I HN 1.016 nan 8.210 nan 0.000 0.445 144 G N -0.069 108.504 108.800 -0.379 0.000 2.663 144 G HA2 -0.188 3.773 3.960 0.002 0.000 0.686 144 G HA3 -0.188 3.773 3.960 0.002 0.000 0.686 144 G C -0.641 173.946 174.900 -0.521 0.000 1.288 144 G CA -0.677 44.138 45.100 -0.474 0.000 0.836 144 G HN 0.055 nan 8.290 nan 0.000 0.584 145 F N 1.904 121.737 119.950 -0.195 0.000 2.384 145 F HA 0.568 5.096 4.527 0.001 0.000 0.338 145 F C -0.411 175.285 175.800 -0.173 0.000 1.103 145 F CA -1.448 56.366 58.000 -0.310 0.000 1.157 145 F CB 0.710 39.527 39.000 -0.305 0.000 1.167 145 F HN 0.456 nan 8.300 nan 0.000 0.529 146 P HA 0.263 nan 4.420 nan 0.000 0.276 146 P C -2.773 174.564 177.300 0.061 0.000 1.261 146 P CA -1.616 61.518 63.100 0.056 0.000 0.800 146 P CB -0.036 31.684 31.700 0.032 0.000 1.066 147 P HA -0.060 nan 4.420 nan 0.000 0.261 147 P C -0.441 176.820 177.300 -0.066 0.000 1.173 147 P CA 0.765 63.750 63.100 -0.192 0.000 0.760 147 P CB -0.373 31.152 31.700 -0.291 0.000 0.783 148 Y N -2.033 118.294 120.300 0.044 0.000 4.766 148 Y HA -0.298 4.252 4.550 0.001 0.000 0.289 148 Y C 1.122 177.027 175.900 0.007 0.000 0.965 148 Y CA 0.464 58.574 58.100 0.018 0.000 1.738 148 Y CB -1.964 36.496 38.460 0.001 0.000 1.062 148 Y HN 0.540 nan 8.280 nan 0.000 0.440 149 H N 4.248 123.339 119.070 0.035 0.000 2.803 149 H HA 0.162 4.719 4.556 0.001 0.000 0.330 149 H C -2.271 172.947 175.328 -0.184 0.000 1.057 149 H CA -1.261 54.745 56.048 -0.070 0.000 1.458 149 H CB 1.028 30.773 29.762 -0.030 0.000 1.470 149 H HN -0.051 nan 8.280 nan 0.000 0.560 150 P HA 0.026 nan 4.420 nan 0.000 0.264 150 P C -2.506 174.569 177.300 -0.374 0.000 1.183 150 P CA -0.819 62.140 63.100 -0.235 0.000 0.763 150 P CB -0.081 31.409 31.700 -0.349 0.000 0.807 151 P HA 0.172 nan 4.420 nan 0.000 0.271 151 P C -0.672 176.408 177.300 -0.367 0.000 1.218 151 P CA 0.416 63.233 63.100 -0.471 0.000 0.780 151 P CB 0.677 32.302 31.700 -0.125 0.000 0.901 152 M N 2.012 121.378 119.600 -0.390 0.000 2.433 152 M HA 0.400 4.881 4.480 0.002 0.000 0.290 152 M C 0.955 177.417 176.300 0.270 0.000 1.173 152 M CA -0.565 54.759 55.300 0.039 0.000 0.905 152 M CB 3.501 36.164 32.600 0.106 0.000 1.692 152 M HN 0.251 nan 8.290 nan 0.000 0.462 153 R N -0.127 120.528 120.500 0.258 0.000 2.207 153 R HA 0.235 4.576 4.340 0.002 0.000 0.180 153 R C 0.333 176.803 176.300 0.283 0.000 1.445 153 R CA 0.589 56.833 56.100 0.240 0.000 1.217 153 R CB 0.200 30.594 30.300 0.158 0.000 1.135 153 R HN 0.827 nan 8.270 nan 0.000 0.481 154 T N -0.562 114.156 114.554 0.272 0.000 2.913 154 T HA 0.371 4.722 4.350 0.002 0.000 0.297 154 T C -0.403 174.681 174.700 0.640 0.000 1.029 154 T CA -0.261 62.044 62.100 0.342 0.000 1.104 154 T CB 1.033 69.955 68.868 0.089 0.000 0.964 154 T HN 0.128 nan 8.240 nan 0.000 0.532 155 F N 2.840 123.086 119.950 0.492 0.000 2.596 155 F HA 0.615 5.141 4.527 -0.000 0.000 0.311 155 F C -2.045 173.871 175.800 0.192 0.000 1.116 155 F CA -1.563 56.646 58.000 0.348 0.000 0.957 155 F CB 1.853 40.975 39.000 0.203 0.000 1.250 155 F HN 0.705 nan 8.300 nan 0.000 0.444 156 L N 5.870 126.583 121.223 -0.851 0.000 2.404 156 L HA 0.932 5.273 4.340 0.002 0.000 0.272 156 L C -1.050 175.196 176.870 -1.039 0.000 0.980 156 L CA -0.183 54.150 54.840 -0.845 0.000 0.836 156 L CB 1.613 43.074 42.059 -0.998 0.000 1.238 156 L HN 0.741 nan 8.230 nan 0.000 0.408 157 G N 3.791 112.117 108.800 -0.790 0.000 2.571 157 G HA2 0.708 4.669 3.960 0.002 0.000 0.304 157 G HA3 0.708 4.669 3.960 0.002 0.000 0.304 157 G C -1.558 173.295 174.900 -0.078 0.000 1.314 157 G CA -0.233 44.627 45.100 -0.400 0.000 0.975 157 G HN 1.171 nan 8.290 nan 0.000 0.485 158 V N -1.058 118.854 119.914 -0.004 0.000 2.971 158 V HA 0.876 4.997 4.120 0.002 0.000 0.309 158 V C -2.773 173.355 176.094 0.056 0.000 1.130 158 V CA -2.586 59.726 62.300 0.020 0.000 0.964 158 V CB 2.522 34.338 31.823 -0.013 0.000 1.029 158 V HN 0.660 nan 8.190 nan 0.000 0.427 159 P HA 0.315 nan 4.420 nan 0.000 0.274 159 P C -0.612 176.721 177.300 0.056 0.000 1.231 159 P CA -0.169 62.965 63.100 0.056 0.000 0.790 159 P CB 1.528 33.258 31.700 0.050 0.000 0.951 160 V N 4.282 124.234 119.914 0.064 0.000 2.350 160 V HA 0.369 4.490 4.120 0.002 0.000 0.276 160 V C 0.779 176.980 176.094 0.179 0.000 1.028 160 V CA -0.149 62.207 62.300 0.093 0.000 0.860 160 V CB 0.136 32.005 31.823 0.076 0.000 0.990 160 V HN 0.533 nan 8.190 nan 0.000 0.453 161 R N 3.165 123.774 120.500 0.181 0.000 2.808 161 R HA 0.820 5.161 4.340 0.002 0.000 0.272 161 R C -1.786 174.669 176.300 0.260 0.000 0.995 161 R CA -0.892 55.353 56.100 0.242 0.000 0.917 161 R CB 2.804 33.180 30.300 0.128 0.000 1.217 161 R HN 0.401 nan 8.270 nan 0.000 0.471 162 V N 3.522 123.644 119.914 0.347 0.000 2.409 162 V HA 0.371 4.492 4.120 0.002 0.000 0.290 162 V C 0.485 176.683 176.094 0.174 0.000 1.017 162 V CA -0.703 61.742 62.300 0.242 0.000 0.841 162 V CB 1.171 33.158 31.823 0.275 0.000 1.003 162 V HN 0.755 nan 8.190 nan 0.000 0.426 163 R N 2.725 123.288 120.500 0.105 0.000 3.923 163 R HA -0.233 4.108 4.340 0.002 0.000 0.400 163 R C 0.660 176.999 176.300 0.065 0.000 0.241 163 R CA 1.866 58.009 56.100 0.072 0.000 1.284 163 R CB -1.038 29.302 30.300 0.066 0.000 1.006 163 R HN 0.757 nan 8.270 nan 0.000 0.559 164 D N 1.510 121.939 120.400 0.049 0.000 2.333 164 D HA 0.043 4.684 4.640 0.002 0.000 0.208 164 D C 0.552 176.859 176.300 0.012 0.000 0.984 164 D CA 0.465 54.484 54.000 0.032 0.000 0.873 164 D CB -0.042 40.772 40.800 0.022 0.000 0.935 164 D HN 0.252 nan 8.370 nan 0.000 0.521 165 E N 0.663 120.863 120.200 -0.001 0.000 2.344 165 E HA 0.132 4.483 4.350 0.002 0.000 0.270 165 E C -0.575 175.883 176.600 -0.236 0.000 1.021 165 E CA -0.009 56.306 56.400 -0.142 0.000 0.887 165 E CB 0.628 30.238 29.700 -0.151 0.000 0.997 165 E HN -0.176 nan 8.360 nan 0.000 0.429 166 S N 3.472 118.974 115.700 -0.331 0.000 2.475 166 S HA 0.397 4.867 4.470 0.002 0.000 0.298 166 S C -0.426 173.932 174.600 -0.404 0.000 1.119 166 S CA -0.578 57.518 58.200 -0.173 0.000 1.085 166 S CB 0.380 63.628 63.200 0.080 0.000 1.028 166 S HN 0.540 nan 8.310 nan 0.000 0.489 167 F N 2.677 122.667 119.950 0.066 0.000 2.798 167 F HA 0.503 5.031 4.527 0.001 0.000 0.328 167 F C 1.213 176.979 175.800 -0.057 0.000 1.098 167 F CA 0.370 58.397 58.000 0.045 0.000 1.172 167 F CB 1.047 40.065 39.000 0.029 0.000 1.072 167 F HN 0.821 nan 8.300 nan 0.000 0.555 168 G N 0.030 108.769 108.800 -0.101 0.000 2.350 168 G HA2 0.387 4.348 3.960 0.002 0.000 0.276 168 G HA3 0.387 4.348 3.960 0.002 0.000 0.276 168 G C -1.249 173.479 174.900 -0.288 0.000 1.313 168 G CA -0.234 44.515 45.100 -0.585 0.000 0.903 168 G HN 0.136 nan 8.290 nan 0.000 0.490 169 T N -2.370 112.110 114.554 -0.123 0.000 2.900 169 T HA 0.727 5.078 4.350 0.002 0.000 0.303 169 T C -1.465 173.339 174.700 0.172 0.000 1.142 169 T CA -0.620 61.546 62.100 0.110 0.000 1.007 169 T CB 2.083 71.112 68.868 0.267 0.000 1.156 169 T HN 1.796 nan 8.240 nan 0.000 0.490 170 L N 2.813 124.135 121.223 0.166 0.000 2.410 170 L HA 0.856 5.197 4.340 0.002 0.000 0.270 170 L C -1.785 175.138 176.870 0.089 0.000 0.983 170 L CA -0.776 54.088 54.840 0.040 0.000 0.822 170 L CB 1.366 43.409 42.059 -0.027 0.000 1.285 170 L HN 0.922 nan 8.230 nan 0.000 0.409 171 Y N 3.982 124.241 120.300 -0.068 0.000 2.581 171 Y HA 0.836 5.387 4.550 0.001 0.000 0.337 171 Y C -2.113 173.686 175.900 -0.167 0.000 1.108 171 Y CA -1.545 56.426 58.100 -0.214 0.000 1.033 171 Y CB 1.119 39.478 38.460 -0.168 0.000 1.318 171 Y HN 0.384 nan 8.280 nan 0.000 0.459 172 L N 2.889 123.998 121.223 -0.190 0.000 2.388 172 L HA 0.802 5.143 4.340 0.002 0.000 0.264 172 L C -0.313 176.577 176.870 0.035 0.000 0.998 172 L CA -0.583 54.183 54.840 -0.123 0.000 0.817 172 L CB 2.115 43.960 42.059 -0.355 0.000 1.338 172 L HN 1.063 nan 8.230 nan 0.000 0.414 173 T N -3.054 111.729 114.554 0.381 0.000 2.896 173 T HA 0.583 4.934 4.350 0.002 0.000 0.297 173 T C -0.775 174.281 174.700 0.592 0.000 1.108 173 T CA -0.582 61.874 62.100 0.594 0.000 1.004 173 T CB 2.098 71.312 68.868 0.578 0.000 1.159 173 T HN 0.487 nan 8.240 nan 0.000 0.499 174 D N 0.398 121.073 120.400 0.458 0.000 2.828 174 D HA -0.127 4.514 4.640 0.002 0.000 0.241 174 D C -0.075 176.249 176.300 0.040 0.000 1.142 174 D CA 0.801 54.924 54.000 0.206 0.000 0.755 174 D CB -0.771 40.186 40.800 0.262 0.000 1.014 174 D HN 0.842 nan 8.370 nan 0.000 0.420 175 K N 0.315 120.560 120.400 -0.257 0.000 2.511 175 K HA -0.041 4.280 4.320 0.002 0.000 0.277 175 K C 1.721 178.218 176.600 -0.172 0.000 1.025 175 K CA 1.166 57.237 56.287 -0.360 0.000 1.112 175 K CB 0.472 32.471 32.500 -0.835 0.000 0.859 175 K HN 0.364 nan 8.250 nan 0.000 0.485 176 T N 0.521 115.014 114.554 -0.102 0.000 2.977 176 T HA -0.149 4.202 4.350 0.002 0.000 0.271 176 T C 1.096 175.756 174.700 -0.067 0.000 1.105 176 T CA 1.273 63.329 62.100 -0.073 0.000 1.116 176 T CB -0.296 68.537 68.868 -0.059 0.000 0.878 176 T HN 0.757 nan 8.240 nan 0.000 0.509 177 N N 1.295 119.946 118.700 -0.081 0.000 2.398 177 N HA 0.233 4.974 4.740 0.002 0.000 0.188 177 N C 1.542 177.015 175.510 -0.063 0.000 1.122 177 N CA 0.506 53.517 53.050 -0.064 0.000 0.866 177 N CB -0.546 37.906 38.487 -0.060 0.000 0.970 177 N HN 0.606 nan 8.380 nan 0.000 0.462 178 G N -0.942 107.812 108.800 -0.077 0.000 2.179 178 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 178 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 178 G C -0.182 174.672 174.900 -0.078 0.000 0.977 178 G CA 0.203 45.267 45.100 -0.061 0.000 0.641 178 G HN 0.402 nan 8.290 nan 0.000 0.533 179 Q N 0.383 120.113 119.800 -0.116 0.000 2.256 179 Q HA 0.507 4.848 4.340 0.002 0.000 0.232 179 Q C -2.231 173.658 176.000 -0.184 0.000 0.965 179 Q CA -1.753 53.981 55.803 -0.115 0.000 0.908 179 Q CB 0.709 29.390 28.738 -0.095 0.000 1.209 179 Q HN 0.237 nan 8.270 nan 0.000 0.489 180 P HA 0.108 nan 4.420 nan 0.000 0.272 180 P C -0.631 176.586 177.300 -0.139 0.000 1.230 180 P CA -0.181 62.865 63.100 -0.089 0.000 0.788 180 P CB 0.283 31.994 31.700 0.019 0.000 0.949 181 F N 0.203 120.182 119.950 0.048 0.000 2.518 181 F HA 0.120 4.652 4.527 0.008 0.000 0.359 181 F C 1.629 177.444 175.800 0.025 0.000 1.118 181 F CA 0.537 58.555 58.000 0.030 0.000 1.287 181 F CB -0.036 38.977 39.000 0.021 0.000 1.132 181 F HN 0.227 nan 8.300 nan 0.000 0.587 182 S N 1.047 116.870 115.700 0.204 0.000 2.669 182 S HA 0.221 4.692 4.470 0.002 0.000 0.270 182 S C 0.701 175.361 174.600 0.101 0.000 1.225 182 S CA -0.861 57.408 58.200 0.115 0.000 0.991 182 S CB 1.176 64.422 63.200 0.076 0.000 0.987 182 S HN 0.562 nan 8.310 nan 0.000 0.552 183 D N 1.153 121.594 120.400 0.068 0.000 2.116 183 D HA -0.127 4.514 4.640 0.002 0.000 0.193 183 D C 1.288 177.612 176.300 0.040 0.000 0.998 183 D CA 1.714 55.744 54.000 0.049 0.000 0.836 183 D CB -0.552 40.271 40.800 0.037 0.000 0.951 183 D HN 0.635 nan 8.370 nan 0.000 0.449 184 D N 0.569 120.992 120.400 0.039 0.000 2.123 184 D HA -0.122 4.519 4.640 0.002 0.000 0.196 184 D C 1.575 177.894 176.300 0.031 0.000 0.992 184 D CA 0.874 54.892 54.000 0.030 0.000 0.833 184 D CB -0.319 40.498 40.800 0.027 0.000 0.954 184 D HN 0.186 nan 8.370 nan 0.000 0.455 185 D N 0.474 120.909 120.400 0.058 0.000 2.104 185 D HA -0.166 4.475 4.640 0.002 0.000 0.194 185 D C 1.909 178.210 176.300 0.003 0.000 0.994 185 D CA 0.838 54.874 54.000 0.060 0.000 0.830 185 D CB -0.321 40.583 40.800 0.173 0.000 0.959 185 D HN 0.399 nan 8.370 nan 0.000 0.452 186 E N 0.478 120.685 120.200 0.012 0.000 2.038 186 E HA -0.162 4.189 4.350 0.002 0.000 0.195 186 E C 2.158 178.748 176.600 -0.017 0.000 1.000 186 E CA 1.061 57.452 56.400 -0.016 0.000 0.803 186 E CB 0.086 29.792 29.700 0.010 0.000 0.750 186 E HN -0.004 nan 8.360 nan 0.000 0.448 187 V N 1.483 121.396 119.914 -0.001 0.000 2.332 187 V HA -0.281 3.840 4.120 0.002 0.000 0.248 187 V C 2.516 178.602 176.094 -0.012 0.000 1.055 187 V CA 1.865 64.164 62.300 -0.003 0.000 1.038 187 V CB -0.536 31.289 31.823 0.004 0.000 0.651 187 V HN 0.378 nan 8.190 nan 0.000 0.450 188 L N -0.447 120.767 121.223 -0.015 0.000 2.017 188 L HA -0.137 4.204 4.340 0.002 0.000 0.208 188 L C 2.338 179.185 176.870 -0.038 0.000 1.073 188 L CA 1.618 56.444 54.840 -0.023 0.000 0.745 188 L CB -0.159 41.888 42.059 -0.020 0.000 0.894 188 L HN 0.135 nan 8.230 nan 0.000 0.432 189 V N -0.451 119.431 119.914 -0.054 0.000 2.453 189 V HA -0.263 3.858 4.120 0.002 0.000 0.247 189 V C 2.448 178.510 176.094 -0.054 0.000 1.048 189 V CA 1.722 63.976 62.300 -0.076 0.000 1.049 189 V CB -0.493 31.253 31.823 -0.129 0.000 0.672 189 V HN 0.527 nan 8.190 nan 0.000 0.457 190 Q N -0.125 119.652 119.800 -0.038 0.000 2.061 190 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 190 Q C 2.454 178.446 176.000 -0.015 0.000 0.984 190 Q CA 1.957 57.748 55.803 -0.020 0.000 0.846 190 Q CB -0.410 28.323 28.738 -0.010 0.000 0.902 190 Q HN 0.675 nan 8.270 nan 0.000 0.421 191 A N 0.713 123.522 122.820 -0.017 0.000 1.902 191 A HA -0.169 4.152 4.320 0.002 0.000 0.217 191 A C 2.054 179.626 177.584 -0.022 0.000 1.181 191 A CA 1.151 53.179 52.037 -0.015 0.000 0.623 191 A CB -0.668 18.323 19.000 -0.015 0.000 0.818 191 A HN 0.298 nan 8.150 nan 0.000 0.443 192 L N -0.904 120.300 121.223 -0.031 0.000 2.093 192 L HA -0.168 4.173 4.340 0.002 0.000 0.208 192 L C 3.107 179.956 176.870 -0.034 0.000 1.085 192 L CA 0.917 55.734 54.840 -0.037 0.000 0.755 192 L CB -0.512 41.517 42.059 -0.049 0.000 0.904 192 L HN 0.445 nan 8.230 nan 0.000 0.435 193 A N 0.139 122.942 122.820 -0.029 0.000 1.908 193 A HA -0.235 4.086 4.320 0.002 0.000 0.218 193 A C 2.530 180.112 177.584 -0.003 0.000 1.181 193 A CA 1.872 53.900 52.037 -0.014 0.000 0.627 193 A CB -0.751 18.247 19.000 -0.003 0.000 0.818 193 A HN 0.415 nan 8.150 nan 0.000 0.445 194 A N -0.247 122.572 122.820 -0.002 0.000 1.940 194 A HA 0.131 4.452 4.320 0.002 0.000 0.219 194 A C 2.493 180.067 177.584 -0.018 0.000 1.176 194 A CA 2.174 54.212 52.037 0.002 0.000 0.631 194 A CB -0.969 18.034 19.000 0.004 0.000 0.814 194 A HN 1.089 nan 8.150 nan 0.000 0.446 195 A N -0.224 122.580 122.820 -0.027 0.000 1.898 195 A HA 0.197 4.518 4.320 0.002 0.000 0.216 195 A C 2.493 180.043 177.584 -0.057 0.000 1.181 195 A CA 1.945 53.958 52.037 -0.040 0.000 0.620 195 A CB -0.965 18.013 19.000 -0.036 0.000 0.819 195 A HN 1.050 nan 8.150 nan 0.000 0.442 196 A N -0.388 122.401 122.820 -0.051 0.000 1.933 196 A HA 0.119 4.440 4.320 0.002 0.000 0.218 196 A C 2.393 179.919 177.584 -0.097 0.000 1.175 196 A CA 1.902 53.901 52.037 -0.063 0.000 0.628 196 A CB -1.362 17.613 19.000 -0.042 0.000 0.814 196 A HN 0.713 nan 8.150 nan 0.000 0.444 197 G N 0.138 108.893 108.800 -0.076 0.000 2.440 197 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 197 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 197 G C 1.520 176.246 174.900 -0.290 0.000 1.154 197 G CA 1.152 46.168 45.100 -0.140 0.000 0.767 197 G HN 0.479 nan 8.290 nan 0.000 0.552 198 I N 1.457 121.930 120.570 -0.162 0.000 2.163 198 I HA -0.226 3.945 4.170 0.002 0.000 0.243 198 I C 3.308 179.315 176.117 -0.184 0.000 1.085 198 I CA 1.106 62.315 61.300 -0.152 0.000 1.347 198 I CB -0.236 37.714 38.000 -0.082 0.000 1.044 198 I HN 0.254 nan 8.210 nan 0.000 0.408 199 A N 0.399 123.124 122.820 -0.159 0.000 1.865 199 A HA -0.176 4.145 4.320 0.002 0.000 0.217 199 A C 2.420 179.893 177.584 -0.185 0.000 1.191 199 A CA 2.141 54.094 52.037 -0.140 0.000 0.623 199 A CB -1.097 17.840 19.000 -0.106 0.000 0.826 199 A HN 0.235 nan 8.150 nan 0.000 0.444 200 V N -0.101 119.658 119.914 -0.258 0.000 2.295 200 V HA -0.239 3.882 4.120 0.002 0.000 0.246 200 V C 3.046 178.890 176.094 -0.416 0.000 1.049 200 V CA 1.991 64.117 62.300 -0.291 0.000 1.024 200 V CB -1.369 30.299 31.823 -0.259 0.000 0.648 200 V HN 0.627 nan 8.190 nan 0.000 0.447 201 A N 0.417 122.806 122.820 -0.718 0.000 1.933 201 A HA -0.237 4.084 4.320 0.002 0.000 0.218 201 A C 1.943 179.410 177.584 -0.195 0.000 1.175 201 A CA 2.342 54.039 52.037 -0.566 0.000 0.628 201 A CB -0.702 17.961 19.000 -0.563 0.000 0.814 201 A HN 0.671 nan 8.150 nan 0.000 0.444 202 N N -0.394 118.204 118.700 -0.170 0.000 2.353 202 N HA 0.341 5.082 4.740 0.002 0.000 0.185 202 N C 0.494 175.964 175.510 -0.066 0.000 1.098 202 N CA 0.398 53.394 53.050 -0.089 0.000 0.872 202 N CB 0.003 38.442 38.487 -0.080 0.000 0.970 202 N HN 0.480 nan 8.380 nan 0.000 0.467 203 A N 1.314 124.087 122.820 -0.078 0.000 2.531 203 A HA -0.018 4.303 4.320 0.002 0.000 0.236 203 A C 0.563 178.131 177.584 -0.026 0.000 1.062 203 A CA -0.143 51.863 52.037 -0.052 0.000 0.760 203 A CB 0.096 19.064 19.000 -0.053 0.000 0.995 203 A HN 0.329 nan 8.150 nan 0.000 0.501 204 R N 2.075 122.561 120.500 -0.022 0.000 2.480 204 R HA 0.154 4.495 4.340 0.002 0.000 0.303 204 R C -0.287 176.013 176.300 0.001 0.000 0.985 204 R CA 0.113 56.206 56.100 -0.011 0.000 1.051 204 R CB -0.234 30.058 30.300 -0.013 0.000 0.935 204 R HN 0.673 nan 8.270 nan 0.000 0.410 205 L N 0.000 121.228 121.223 0.008 0.000 2.949 205 L HA 0.000 4.341 4.340 0.002 0.000 0.249 205 L CA 0.000 54.851 54.840 0.019 0.000 0.813 205 L CB 0.000 42.073 42.059 0.023 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502