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 1s57_1_F DATA FIRST_RESID 79 DATA SEQUENCE SMEDVEETYI MVKPDGIQRG LVGEIISRFE KKGFKLIGLK MFQCPKELAE DATA SEQUENCE EHYKDLSAKS FFPNLIEYIT SGPVVCMAWE GVGVVASARK LIGKTDPLQA DATA SEQUENCE EPGTIRGDLA VQTGRNIVHG SDSPENGKRE IGLWFKEGEL CKWDSALATW DATA SEQUENCE LRE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.601 174.600 0.002 0.000 1.055 79 S CA 0.000 58.201 58.200 0.001 0.000 1.107 79 S CB 0.000 63.201 63.200 0.002 0.000 0.593 80 M N 0.937 120.537 119.600 0.000 0.000 2.188 80 M HA 0.607 5.087 4.480 -0.000 0.000 0.357 80 M C -0.169 176.133 176.300 0.003 0.000 1.204 80 M CA -0.064 55.236 55.300 0.000 0.000 1.095 80 M CB 0.313 32.910 32.600 -0.004 0.000 1.604 80 M HN 0.944 nan 8.290 nan 0.000 0.464 81 E N 1.823 122.028 120.200 0.007 0.000 2.227 81 E HA 0.281 4.631 4.350 -0.000 0.000 0.268 81 E C -0.921 175.684 176.600 0.009 0.000 0.990 81 E CA -0.683 55.723 56.400 0.009 0.000 0.856 81 E CB 1.433 31.142 29.700 0.015 0.000 1.159 81 E HN 0.623 nan 8.360 nan 0.000 0.401 82 D N 1.077 121.481 120.400 0.006 0.000 2.358 82 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 82 D C -0.208 176.097 176.300 0.008 0.000 1.163 82 D CA -0.256 53.746 54.000 0.003 0.000 0.945 82 D CB 1.175 41.974 40.800 -0.000 0.000 1.152 82 D HN 0.125 nan 8.370 nan 0.000 0.451 83 V N 0.916 120.832 119.914 0.003 0.000 2.740 83 V HA 0.004 4.123 4.120 -0.000 0.000 0.303 83 V C 0.615 176.709 176.094 0.001 0.000 1.054 83 V CA 0.556 62.860 62.300 0.008 0.000 1.106 83 V CB 0.867 32.685 31.823 -0.007 0.000 0.957 83 V HN 0.483 nan 8.190 nan 0.000 0.486 84 E N 2.758 122.959 120.200 0.001 0.000 2.320 84 E HA 0.654 5.004 4.350 -0.000 0.000 0.264 84 E C -1.298 175.285 176.600 -0.029 0.000 0.923 84 E CA -0.780 55.611 56.400 -0.015 0.000 0.796 84 E CB 1.956 31.643 29.700 -0.021 0.000 1.262 84 E HN 0.784 nan 8.360 nan 0.000 0.428 85 E N 0.462 120.647 120.200 -0.026 0.000 2.293 85 E HA 0.436 4.786 4.350 -0.000 0.000 0.270 85 E C -1.385 175.210 176.600 -0.007 0.000 0.879 85 E CA -0.737 55.651 56.400 -0.020 0.000 0.756 85 E CB 2.359 32.054 29.700 -0.009 0.000 1.208 85 E HN 0.264 nan 8.360 nan 0.000 0.428 86 T N 0.959 115.511 114.554 -0.002 0.000 2.903 86 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 86 T C -1.940 172.823 174.700 0.106 0.000 1.093 86 T CA -0.627 61.483 62.100 0.017 0.000 1.002 86 T CB 0.598 69.404 68.868 -0.103 0.000 1.127 86 T HN 0.442 nan 8.240 nan 0.000 0.488 87 Y N 4.352 124.666 120.300 0.022 0.000 2.326 87 Y HA 0.712 5.262 4.550 -0.000 0.000 0.337 87 Y C -0.848 175.042 175.900 -0.016 0.000 1.023 87 Y CA -1.273 56.864 58.100 0.063 0.000 1.143 87 Y CB 0.427 38.959 38.460 0.119 0.000 1.183 87 Y HN 0.522 nan 8.280 nan 0.000 0.485 88 I N 8.217 128.419 120.570 -0.613 0.000 2.465 88 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 88 I C -0.751 174.917 176.117 -0.749 0.000 1.014 88 I CA -0.845 60.108 61.300 -0.577 0.000 1.093 88 I CB 1.915 39.648 38.000 -0.447 0.000 1.267 88 I HN 0.644 nan 8.210 nan 0.000 0.431 89 M N 6.834 126.086 119.600 -0.581 0.000 2.326 89 M HA 0.510 4.989 4.480 -0.000 0.000 0.306 89 M C -1.710 174.493 176.300 -0.162 0.000 1.054 89 M CA -0.664 54.355 55.300 -0.467 0.000 0.922 89 M CB 2.064 34.303 32.600 -0.601 0.000 1.632 89 M HN 0.278 nan 8.290 nan 0.000 0.436 90 V N 5.788 125.645 119.914 -0.094 0.000 2.389 90 V HA 0.268 4.388 4.120 -0.000 0.000 0.264 90 V C 0.200 176.291 176.094 -0.005 0.000 1.049 90 V CA -0.494 61.803 62.300 -0.005 0.000 0.932 90 V CB 0.572 32.413 31.823 0.029 0.000 1.011 90 V HN 0.860 nan 8.190 nan 0.000 0.475 91 K N 5.668 126.092 120.400 0.039 0.000 2.187 91 K HA 0.161 4.480 4.320 -0.000 0.000 0.247 91 K C -1.503 175.113 176.600 0.027 0.000 1.019 91 K CA -1.176 55.145 56.287 0.056 0.000 0.893 91 K CB 0.168 32.779 32.500 0.185 0.000 1.025 91 K HN 0.260 nan 8.250 nan 0.000 0.500 92 P HA -0.260 nan 4.420 nan 0.000 0.217 92 P C 0.507 177.826 177.300 0.031 0.000 1.151 92 P CA 1.579 64.625 63.100 -0.091 0.000 0.849 92 P CB 0.026 31.526 31.700 -0.334 0.000 0.787 93 D N -1.317 119.171 120.400 0.145 0.000 2.218 93 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 93 D C 2.143 178.497 176.300 0.090 0.000 0.976 93 D CA 1.557 55.647 54.000 0.150 0.000 0.853 93 D CB -1.426 39.493 40.800 0.199 0.000 0.939 93 D HN 0.179 nan 8.370 nan 0.000 0.481 94 G N 0.691 109.540 108.800 0.081 0.000 2.408 94 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 94 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 94 G C 1.663 176.592 174.900 0.049 0.000 1.150 94 G CA 0.476 45.612 45.100 0.062 0.000 0.776 94 G HN 0.199 nan 8.290 nan 0.000 0.542 95 I N 0.536 121.130 120.570 0.041 0.000 2.202 95 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 95 I C 2.812 178.947 176.117 0.032 0.000 1.091 95 I CA 0.839 62.159 61.300 0.033 0.000 1.368 95 I CB -0.370 37.644 38.000 0.022 0.000 1.058 95 I HN 0.074 nan 8.210 nan 0.000 0.410 96 Q N 0.328 120.149 119.800 0.034 0.000 2.181 96 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 96 Q C 2.164 178.185 176.000 0.034 0.000 0.980 96 Q CA 1.308 57.132 55.803 0.034 0.000 0.862 96 Q CB -0.279 28.485 28.738 0.043 0.000 0.905 96 Q HN 0.504 nan 8.270 nan 0.000 0.429 97 R N -0.677 119.846 120.500 0.038 0.000 2.310 97 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 97 R C 0.568 176.885 176.300 0.029 0.000 0.933 97 R CA 0.524 56.644 56.100 0.033 0.000 1.054 97 R CB 0.305 30.626 30.300 0.036 0.000 0.985 97 R HN 0.323 nan 8.270 nan 0.000 0.489 98 G N 1.717 110.535 108.800 0.031 0.000 2.314 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.292 98 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.292 98 G C 0.319 175.238 174.900 0.032 0.000 1.059 98 G CA -0.011 45.107 45.100 0.030 0.000 0.982 98 G HN 0.324 nan 8.290 nan 0.000 0.505 99 L N -0.619 120.627 121.223 0.037 0.000 2.728 99 L HA 0.158 4.497 4.340 -0.000 0.000 0.238 99 L C 2.464 179.366 176.870 0.052 0.000 1.143 99 L CA -0.258 54.605 54.840 0.039 0.000 0.937 99 L CB 0.288 42.369 42.059 0.037 0.000 1.225 99 L HN 0.209 nan 8.230 nan 0.000 0.507 100 V N 0.982 120.930 119.914 0.057 0.000 2.255 100 V HA -0.255 3.864 4.120 -0.000 0.000 0.247 100 V C 2.620 178.769 176.094 0.091 0.000 1.051 100 V CA 2.479 64.824 62.300 0.075 0.000 1.018 100 V CB -1.031 30.832 31.823 0.067 0.000 0.641 100 V HN 0.603 nan 8.190 nan 0.000 0.445 101 G N -1.205 107.639 108.800 0.074 0.000 2.418 101 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.217 101 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.217 101 G C 1.537 176.484 174.900 0.077 0.000 1.158 101 G CA 0.915 46.062 45.100 0.079 0.000 0.771 101 G HN 0.558 nan 8.290 nan 0.000 0.545 102 E N -0.073 120.159 120.200 0.052 0.000 2.085 102 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 102 E C 2.506 179.120 176.600 0.023 0.000 0.994 102 E CA 0.852 57.269 56.400 0.028 0.000 0.801 102 E CB -0.160 29.548 29.700 0.014 0.000 0.743 102 E HN 0.543 nan 8.360 nan 0.000 0.453 103 I N 0.610 121.214 120.570 0.057 0.000 2.252 103 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 103 I C 2.337 178.557 176.117 0.172 0.000 1.102 103 I CA 0.822 62.169 61.300 0.078 0.000 1.385 103 I CB -0.202 37.880 38.000 0.137 0.000 1.064 103 I HN 0.181 nan 8.210 nan 0.000 0.414 104 I N 0.222 120.940 120.570 0.247 0.000 2.226 104 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 104 I C 2.611 178.911 176.117 0.305 0.000 1.100 104 I CA 1.320 62.863 61.300 0.405 0.000 1.374 104 I CB -0.347 37.861 38.000 0.347 0.000 1.057 104 I HN 0.154 nan 8.210 nan 0.000 0.413 105 S N 0.383 116.177 115.700 0.156 0.000 2.382 105 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 105 S C 2.021 176.614 174.600 -0.012 0.000 1.027 105 S CA 1.064 59.319 58.200 0.091 0.000 0.991 105 S CB -0.265 62.963 63.200 0.048 0.000 0.823 105 S HN 0.368 nan 8.310 nan 0.000 0.469 106 R N -0.000 120.414 120.500 -0.142 0.000 2.091 106 R HA -0.069 4.270 4.340 -0.000 0.000 0.238 106 R C 1.844 177.873 176.300 -0.452 0.000 1.136 106 R CA 1.405 57.295 56.100 -0.350 0.000 0.959 106 R CB -0.517 29.443 30.300 -0.566 0.000 0.856 106 R HN 0.419 nan 8.270 nan 0.000 0.437 107 F N 0.946 120.753 119.950 -0.239 0.000 2.234 107 F HA -0.015 4.511 4.527 -0.000 0.000 0.296 107 F C 2.338 178.012 175.800 -0.211 0.000 1.089 107 F CA 0.801 58.516 58.000 -0.476 0.000 1.343 107 F CB -0.329 37.821 39.000 -1.415 0.000 1.040 107 F HN 0.013 nan 8.300 nan 0.000 0.498 108 E N 0.297 120.620 120.200 0.205 0.000 2.051 108 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 108 E C 2.156 178.856 176.600 0.167 0.000 0.991 108 E CA 0.930 57.545 56.400 0.358 0.000 0.799 108 E CB -0.017 29.894 29.700 0.351 0.000 0.748 108 E HN 0.148 nan 8.360 nan 0.000 0.449 109 K N 0.952 121.392 120.400 0.066 0.000 2.147 109 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 109 K C 2.010 178.588 176.600 -0.038 0.000 1.049 109 K CA 0.919 57.210 56.287 0.008 0.000 0.936 109 K CB -0.217 32.267 32.500 -0.028 0.000 0.722 109 K HN -0.077 nan 8.250 nan 0.000 0.446 110 K N -0.017 120.339 120.400 -0.074 0.000 2.147 110 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 110 K C 0.997 177.449 176.600 -0.247 0.000 1.049 110 K CA 1.781 57.976 56.287 -0.153 0.000 0.936 110 K CB -0.164 32.264 32.500 -0.120 0.000 0.722 110 K HN 0.330 nan 8.250 nan 0.000 0.446 111 G N -1.986 106.725 108.800 -0.148 0.000 2.159 111 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.170 111 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.170 111 G C -0.162 174.662 174.900 -0.127 0.000 1.007 111 G CA -0.201 44.813 45.100 -0.144 0.000 0.672 111 G HN 0.118 nan 8.290 nan 0.000 0.507 112 F N 0.787 120.847 119.950 0.183 0.000 2.370 112 F HA 0.653 5.180 4.527 -0.000 0.000 0.319 112 F C 0.870 176.915 175.800 0.409 0.000 1.129 112 F CA -0.694 57.458 58.000 0.253 0.000 1.109 112 F CB 1.060 40.209 39.000 0.248 0.000 1.262 112 F HN -0.004 nan 8.300 nan 0.000 0.534 113 K N 1.912 122.618 120.400 0.511 0.000 2.213 113 K HA 0.460 4.780 4.320 -0.000 0.000 0.270 113 K C -1.299 175.375 176.600 0.123 0.000 1.002 113 K CA -0.815 55.598 56.287 0.211 0.000 0.868 113 K CB 0.884 33.257 32.500 -0.213 0.000 1.093 113 K HN 0.522 nan 8.250 nan 0.000 0.454 114 L N 7.463 128.655 121.223 -0.051 0.000 2.313 114 L HA 0.264 4.603 4.340 -0.000 0.000 0.282 114 L C 0.183 176.993 176.870 -0.099 0.000 1.092 114 L CA 0.407 54.854 54.840 -0.655 0.000 0.831 114 L CB 0.594 42.173 42.059 -0.799 0.000 1.159 114 L HN 0.805 nan 8.230 nan 0.000 0.442 115 I N 1.560 121.980 120.570 -0.249 0.000 4.240 115 I HA 0.622 4.792 4.170 -0.000 0.000 0.331 115 I C 0.490 176.446 176.117 -0.268 0.000 1.381 115 I CA -0.113 61.133 61.300 -0.090 0.000 1.136 115 I CB 0.487 38.424 38.000 -0.105 0.000 1.137 115 I HN 0.611 nan 8.210 nan 0.000 0.411 116 G N 2.154 110.709 108.800 -0.409 0.000 2.760 116 G HA2 0.631 4.590 3.960 -0.000 0.000 0.296 116 G HA3 0.631 4.590 3.960 -0.000 0.000 0.296 116 G C -2.145 172.645 174.900 -0.183 0.000 1.427 116 G CA -0.469 44.309 45.100 -0.537 0.000 1.109 116 G HN 0.089 nan 8.290 nan 0.000 0.553 117 L N 1.502 122.780 121.223 0.093 0.000 2.565 117 L HA 0.881 5.221 4.340 -0.000 0.000 0.261 117 L C -1.158 175.837 176.870 0.208 0.000 0.932 117 L CA -0.652 54.288 54.840 0.167 0.000 0.878 117 L CB 2.076 44.143 42.059 0.013 0.000 1.333 117 L HN 0.887 nan 8.230 nan 0.000 0.409 118 K N 4.007 124.508 120.400 0.169 0.000 2.589 118 K HA 0.461 4.781 4.320 -0.000 0.000 0.265 118 K C -1.664 175.001 176.600 0.108 0.000 0.935 118 K CA -0.863 55.494 56.287 0.116 0.000 0.850 118 K CB 1.493 34.050 32.500 0.095 0.000 1.372 118 K HN 0.671 nan 8.250 nan 0.000 0.420 119 M N 3.669 123.341 119.600 0.120 0.000 2.185 119 M HA 0.465 4.945 4.480 -0.000 0.000 0.357 119 M C -1.684 174.753 176.300 0.227 0.000 1.260 119 M CA -0.317 55.061 55.300 0.130 0.000 1.124 119 M CB 0.458 33.110 32.600 0.088 0.000 1.600 119 M HN 0.710 nan 8.290 nan 0.000 0.467 120 F N 3.313 123.270 119.950 0.013 0.000 2.601 120 F HA 0.408 4.935 4.527 -0.000 0.000 0.309 120 F C -1.292 174.527 175.800 0.032 0.000 1.089 120 F CA -0.626 57.389 58.000 0.024 0.000 0.940 120 F CB 1.892 40.916 39.000 0.039 0.000 1.273 120 F HN 0.529 nan 8.300 nan 0.000 0.450 121 Q N 4.505 123.932 119.800 -0.621 0.000 2.431 121 Q HA 0.309 4.649 4.340 -0.000 0.000 0.249 121 Q C -0.988 174.478 176.000 -0.890 0.000 1.025 121 Q CA -0.234 55.261 55.803 -0.513 0.000 0.835 121 Q CB 0.788 29.325 28.738 -0.336 0.000 1.207 121 Q HN 0.783 nan 8.270 nan 0.000 0.490 122 C N 7.860 126.852 119.300 -0.513 0.000 2.657 122 C HA 0.362 4.822 4.460 -0.000 0.000 0.404 122 C C -1.951 172.877 174.990 -0.271 0.000 1.369 122 C CA -1.395 57.417 59.018 -0.344 0.000 1.665 122 C CB -0.382 27.397 27.740 0.066 0.000 2.453 122 C HN 0.674 nan 8.230 nan 0.000 0.599 123 P HA 0.127 nan 4.420 nan 0.000 0.275 123 P C 0.266 177.492 177.300 -0.123 0.000 1.227 123 P CA -0.069 62.931 63.100 -0.167 0.000 0.781 123 P CB 0.753 32.375 31.700 -0.129 0.000 0.906 124 K N 2.371 122.720 120.400 -0.086 0.000 2.074 124 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 124 K C 1.875 178.447 176.600 -0.048 0.000 1.048 124 K CA 1.766 58.019 56.287 -0.057 0.000 0.926 124 K CB -0.012 32.464 32.500 -0.041 0.000 0.713 124 K HN 0.495 nan 8.250 nan 0.000 0.444 125 E N 0.941 121.109 120.200 -0.054 0.000 2.110 125 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 125 E C 2.169 178.722 176.600 -0.077 0.000 0.988 125 E CA 1.109 57.482 56.400 -0.044 0.000 0.804 125 E CB -0.598 29.075 29.700 -0.044 0.000 0.745 125 E HN 0.436 nan 8.360 nan 0.000 0.458 126 L N 0.754 121.888 121.223 -0.149 0.000 2.072 126 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 126 L C 2.675 179.372 176.870 -0.288 0.000 1.079 126 L CA 1.332 56.000 54.840 -0.286 0.000 0.752 126 L CB -0.366 41.444 42.059 -0.414 0.000 0.906 126 L HN 0.189 nan 8.230 nan 0.000 0.436 127 A N -0.252 122.457 122.820 -0.185 0.000 1.908 127 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 127 A C 2.025 179.695 177.584 0.144 0.000 1.181 127 A CA 2.041 54.074 52.037 -0.006 0.000 0.627 127 A CB -0.578 18.467 19.000 0.074 0.000 0.818 127 A HN 0.579 nan 8.150 nan 0.000 0.445 128 E N -0.716 119.547 120.200 0.106 0.000 2.077 128 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 128 E C 2.063 178.805 176.600 0.238 0.000 0.989 128 E CA 1.131 57.675 56.400 0.241 0.000 0.800 128 E CB -0.081 29.731 29.700 0.187 0.000 0.746 128 E HN 0.500 nan 8.360 nan 0.000 0.452 129 E N -0.027 120.223 120.200 0.083 0.000 2.107 129 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 129 E C 1.915 178.544 176.600 0.049 0.000 0.982 129 E CA 0.924 57.347 56.400 0.038 0.000 0.809 129 E CB -0.204 29.468 29.700 -0.047 0.000 0.756 129 E HN 0.345 nan 8.360 nan 0.000 0.459 130 H N -0.464 118.553 119.070 -0.088 0.000 2.319 130 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 130 H C 0.802 176.104 175.328 -0.043 0.000 1.092 130 H CA 1.720 57.707 56.048 -0.102 0.000 1.302 130 H CB -0.217 29.446 29.762 -0.165 0.000 1.373 130 H HN 0.097 nan 8.280 nan 0.000 0.497 131 Y N 1.582 121.971 120.300 0.147 0.000 2.537 131 Y HA 0.098 4.648 4.550 -0.001 0.000 0.303 131 Y C 1.937 177.988 175.900 0.251 0.000 1.176 131 Y CA 0.124 58.336 58.100 0.186 0.000 1.273 131 Y CB -0.270 38.407 38.460 0.362 0.000 1.110 131 Y HN 0.415 nan 8.280 nan 0.000 0.518 132 K N -0.764 119.776 120.400 0.233 0.000 2.160 132 K HA -0.225 4.094 4.320 -0.000 0.000 0.206 132 K C 0.651 177.248 176.600 -0.005 0.000 1.047 132 K CA 2.193 58.533 56.287 0.088 0.000 0.930 132 K CB -0.161 32.363 32.500 0.040 0.000 0.720 132 K HN 0.095 nan 8.250 nan 0.000 0.450 133 D N 0.747 121.172 120.400 0.042 0.000 2.350 133 D HA -0.021 4.619 4.640 -0.000 0.000 0.216 133 D C 1.214 177.518 176.300 0.006 0.000 0.968 133 D CA 0.804 54.815 54.000 0.018 0.000 0.894 133 D CB 0.148 40.976 40.800 0.047 0.000 0.909 133 D HN 0.328 nan 8.370 nan 0.000 0.520 134 L N 0.236 121.480 121.223 0.034 0.000 2.959 134 L HA 0.104 4.444 4.340 -0.000 0.000 0.259 134 L C 1.866 178.564 176.870 -0.286 0.000 1.185 134 L CA -0.042 54.799 54.840 0.001 0.000 0.998 134 L CB 0.256 42.452 42.059 0.228 0.000 1.337 134 L HN -0.108 nan 8.230 nan 0.000 0.555 135 S N 0.368 115.694 115.700 -0.623 0.000 2.440 135 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 135 S C 1.877 176.029 174.600 -0.746 0.000 1.010 135 S CA 1.072 58.463 58.200 -1.348 0.000 0.972 135 S CB -0.103 62.544 63.200 -0.921 0.000 0.774 135 S HN 0.402 nan 8.310 nan 0.000 0.501 136 A N 0.957 123.531 122.820 -0.409 0.000 2.178 136 A HA 0.255 4.575 4.320 -0.000 0.000 0.211 136 A C 0.891 178.322 177.584 -0.255 0.000 1.157 136 A CA -0.062 51.816 52.037 -0.265 0.000 0.780 136 A CB -0.051 18.841 19.000 -0.179 0.000 0.828 136 A HN 0.277 nan 8.150 nan 0.000 0.476 137 K N 1.084 121.271 120.400 -0.356 0.000 2.382 137 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 137 K C 1.377 177.702 176.600 -0.457 0.000 1.009 137 K CA 0.674 56.619 56.287 -0.569 0.000 0.970 137 K CB 0.923 32.692 32.500 -1.218 0.000 0.934 137 K HN 0.402 nan 8.250 nan 0.000 0.479 138 S N 1.445 116.925 115.700 -0.368 0.000 2.419 138 S HA -0.153 4.316 4.470 -0.000 0.000 0.233 138 S C 1.472 176.041 174.600 -0.052 0.000 1.016 138 S CA 0.961 59.085 58.200 -0.127 0.000 0.974 138 S CB -0.528 62.664 63.200 -0.013 0.000 0.786 138 S HN 0.607 nan 8.310 nan 0.000 0.492 139 F N -0.563 119.424 119.950 0.062 0.000 2.765 139 F HA 0.489 5.016 4.527 -0.000 0.000 0.302 139 F C 1.387 177.210 175.800 0.038 0.000 1.111 139 F CA -1.614 56.405 58.000 0.031 0.000 1.359 139 F CB -0.845 38.155 39.000 0.001 0.000 1.097 139 F HN 0.108 nan 8.300 nan 0.000 0.577 140 F N 3.519 123.340 119.950 -0.215 0.000 2.091 140 F HA -0.014 4.512 4.527 -0.000 0.000 0.299 140 F C -0.792 174.992 175.800 -0.027 0.000 1.103 140 F CA 1.195 59.121 58.000 -0.124 0.000 1.228 140 F CB -1.630 37.275 39.000 -0.158 0.000 0.984 140 F HN -0.058 nan 8.300 nan 0.000 0.477 141 P HA -0.174 nan 4.420 nan 0.000 0.215 141 P C 1.176 178.400 177.300 -0.127 0.000 1.153 141 P CA 1.928 64.939 63.100 -0.147 0.000 0.853 141 P CB -0.178 31.517 31.700 -0.008 0.000 0.788 142 N N -0.494 118.186 118.700 -0.033 0.000 2.120 142 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 142 N C 1.796 177.292 175.510 -0.023 0.000 1.024 142 N CA 1.121 54.173 53.050 0.003 0.000 0.852 142 N CB -0.708 37.809 38.487 0.050 0.000 1.003 142 N HN 0.207 nan 8.380 nan 0.000 0.424 143 L N 1.021 122.174 121.223 -0.117 0.000 2.017 143 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 143 L C 2.267 179.042 176.870 -0.159 0.000 1.073 143 L CA 0.800 55.479 54.840 -0.268 0.000 0.745 143 L CB -0.375 41.256 42.059 -0.712 0.000 0.894 143 L HN 0.107 nan 8.230 nan 0.000 0.432 144 I N -0.205 120.219 120.570 -0.243 0.000 2.179 144 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 144 I C 2.666 178.775 176.117 -0.014 0.000 1.088 144 I CA 1.398 62.632 61.300 -0.110 0.000 1.357 144 I CB -1.260 36.574 38.000 -0.278 0.000 1.051 144 I HN 0.425 nan 8.210 nan 0.000 0.409 145 E N 0.775 120.962 120.200 -0.023 0.000 2.058 145 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 145 E C 2.365 179.010 176.600 0.075 0.000 0.997 145 E CA 1.567 57.979 56.400 0.021 0.000 0.801 145 E CB -0.433 29.282 29.700 0.026 0.000 0.746 145 E HN 0.490 nan 8.360 nan 0.000 0.450 146 Y N 0.914 121.213 120.300 -0.000 0.000 2.163 146 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 146 Y C 2.304 178.247 175.900 0.071 0.000 1.136 146 Y CA 1.265 59.382 58.100 0.028 0.000 1.147 146 Y CB -0.397 38.077 38.460 0.023 0.000 0.987 146 Y HN 0.046 nan 8.280 nan 0.000 0.509 147 I N -0.157 120.431 120.570 0.031 0.000 2.700 147 I HA -0.205 3.965 4.170 -0.000 0.000 0.261 147 I C 1.183 177.289 176.117 -0.018 0.000 1.219 147 I CA 1.700 63.020 61.300 0.032 0.000 1.463 147 I CB -0.989 37.231 38.000 0.367 0.000 1.092 147 I HN 0.292 nan 8.210 nan 0.000 0.452 148 T N -0.742 113.790 114.554 -0.036 0.000 3.054 148 T HA 0.042 4.392 4.350 -0.000 0.000 0.255 148 T C 1.701 176.351 174.700 -0.084 0.000 1.035 148 T CA 0.700 62.768 62.100 -0.054 0.000 0.941 148 T CB 0.140 68.986 68.868 -0.037 0.000 1.026 148 T HN 0.461 nan 8.240 nan 0.000 0.533 149 S N 0.433 116.061 115.700 -0.121 0.000 2.489 149 S HA 0.375 4.845 4.470 -0.000 0.000 0.228 149 S C 1.076 175.615 174.600 -0.103 0.000 0.995 149 S CA 0.135 58.277 58.200 -0.097 0.000 0.934 149 S CB 0.241 63.396 63.200 -0.075 0.000 0.771 149 S HN 0.506 nan 8.310 nan 0.000 0.522 150 G N 0.437 109.155 108.800 -0.136 0.000 2.623 150 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 150 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 150 G C -3.606 171.239 174.900 -0.093 0.000 1.437 150 G CA -1.398 43.642 45.100 -0.100 0.000 0.798 150 G HN 0.016 nan 8.290 nan 0.000 0.488 151 P HA 0.366 nan 4.420 nan 0.000 0.269 151 P C 0.137 177.430 177.300 -0.012 0.000 1.209 151 P CA -0.184 62.896 63.100 -0.033 0.000 0.776 151 P CB 1.213 32.905 31.700 -0.013 0.000 0.876 152 V N 0.027 119.961 119.914 0.034 0.000 3.155 152 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 152 V C -0.782 175.350 176.094 0.064 0.000 1.162 152 V CA -0.990 61.330 62.300 0.033 0.000 1.048 152 V CB 2.225 34.065 31.823 0.028 0.000 1.092 152 V HN 0.151 nan 8.190 nan 0.000 0.447 153 V N 0.700 120.625 119.914 0.019 0.000 2.407 153 V HA 0.416 4.535 4.120 -0.000 0.000 0.291 153 V C -0.174 175.894 176.094 -0.043 0.000 1.018 153 V CA -0.284 62.033 62.300 0.029 0.000 0.842 153 V CB 1.197 33.047 31.823 0.046 0.000 0.996 153 V HN 1.147 nan 8.190 nan 0.000 0.426 154 C N 6.827 126.104 119.300 -0.038 0.000 2.401 154 C HA 0.771 5.230 4.460 -0.000 0.000 0.365 154 C C 0.207 175.280 174.990 0.137 0.000 1.250 154 C CA -0.617 58.347 59.018 -0.089 0.000 2.131 154 C CB 0.062 27.608 27.740 -0.324 0.000 2.445 154 C HN 0.824 nan 8.230 nan 0.000 0.550 155 M N 2.289 121.974 119.600 0.142 0.000 2.484 155 M HA 0.630 5.110 4.480 -0.000 0.000 0.289 155 M C -0.733 175.698 176.300 0.218 0.000 1.206 155 M CA -0.268 55.150 55.300 0.197 0.000 0.892 155 M CB 2.132 34.817 32.600 0.142 0.000 1.712 155 M HN 0.682 nan 8.290 nan 0.000 0.462 156 A N 1.807 124.575 122.820 -0.088 0.000 2.335 156 A HA 0.809 5.129 4.320 -0.000 0.000 0.304 156 A C -2.280 175.110 177.584 -0.322 0.000 1.118 156 A CA -0.398 51.570 52.037 -0.116 0.000 0.757 156 A CB 0.672 19.462 19.000 -0.349 0.000 1.188 156 A HN 0.843 nan 8.150 nan 0.000 0.460 157 W N 0.853 122.069 121.300 -0.141 0.000 2.666 157 W HA 0.648 5.307 4.660 -0.000 0.000 0.334 157 W C 0.283 176.706 176.519 -0.160 0.000 1.051 157 W CA -0.207 57.048 57.345 -0.150 0.000 1.224 157 W CB 1.684 30.985 29.460 -0.265 0.000 1.405 157 W HN 0.728 nan 8.180 nan 0.000 0.513 158 E N 1.006 121.279 120.200 0.121 0.000 2.227 158 E HA 0.759 5.108 4.350 -0.000 0.000 0.268 158 E C -0.171 176.505 176.600 0.127 0.000 0.907 158 E CA -0.730 55.694 56.400 0.040 0.000 0.786 158 E CB 1.987 31.670 29.700 -0.028 0.000 1.191 158 E HN 0.666 nan 8.360 nan 0.000 0.411 159 G N 0.485 109.340 108.800 0.090 0.000 2.340 159 G HA2 0.110 4.069 3.960 -0.000 0.000 0.300 159 G HA3 0.110 4.069 3.960 -0.000 0.000 0.300 159 G C -1.427 173.571 174.900 0.163 0.000 1.488 159 G CA -0.892 44.356 45.100 0.247 0.000 0.878 159 G HN 0.402 nan 8.290 nan 0.000 0.618 160 V N 1.457 121.487 119.914 0.193 0.000 2.479 160 V HA 0.453 4.572 4.120 -0.000 0.000 0.281 160 V C 1.722 177.916 176.094 0.167 0.000 1.031 160 V CA 1.821 64.195 62.300 0.124 0.000 1.038 160 V CB 0.591 32.467 31.823 0.087 0.000 0.981 160 V HN 2.566 nan 8.190 nan 0.000 0.478 161 G N 3.833 112.682 108.800 0.082 0.000 2.153 161 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 161 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 161 G C 0.764 175.671 174.900 0.011 0.000 0.994 161 G CA 0.503 45.643 45.100 0.067 0.000 0.698 161 G HN 0.878 nan 8.290 nan 0.000 0.521 162 V N -0.222 119.603 119.914 -0.149 0.000 2.490 162 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 162 V C 2.736 178.596 176.094 -0.390 0.000 1.061 162 V CA 2.764 64.687 62.300 -0.628 0.000 1.064 162 V CB -0.139 31.191 31.823 -0.823 0.000 0.670 162 V HN 0.427 nan 8.190 nan 0.000 0.461 163 V N 0.551 120.347 119.914 -0.196 0.000 2.237 163 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 163 V C 2.807 178.844 176.094 -0.096 0.000 1.046 163 V CA 2.337 64.557 62.300 -0.134 0.000 1.007 163 V CB -1.305 30.478 31.823 -0.066 0.000 0.638 163 V HN 0.635 nan 8.190 nan 0.000 0.445 164 A N -0.948 121.843 122.820 -0.049 0.000 1.930 164 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 164 A C 2.540 180.126 177.584 0.003 0.000 1.175 164 A CA 2.080 54.108 52.037 -0.014 0.000 0.627 164 A CB -0.707 18.297 19.000 0.008 0.000 0.815 164 A HN 0.479 nan 8.150 nan 0.000 0.443 165 S N -0.339 115.371 115.700 0.017 0.000 2.368 165 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 165 S C 2.195 176.849 174.600 0.091 0.000 1.030 165 S CA 1.544 59.804 58.200 0.101 0.000 0.999 165 S CB -0.458 62.912 63.200 0.284 0.000 0.844 165 S HN 0.795 nan 8.310 nan 0.000 0.459 166 A N 2.378 125.191 122.820 -0.013 0.000 1.902 166 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 166 A C 2.250 179.865 177.584 0.052 0.000 1.181 166 A CA 1.178 53.244 52.037 0.049 0.000 0.623 166 A CB -0.584 18.257 19.000 -0.265 0.000 0.818 166 A HN 0.479 nan 8.150 nan 0.000 0.443 167 R N -0.114 120.375 120.500 -0.018 0.000 2.091 167 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 167 R C 2.170 178.479 176.300 0.015 0.000 1.136 167 R CA 1.711 57.803 56.100 -0.013 0.000 0.959 167 R CB -0.663 29.625 30.300 -0.021 0.000 0.856 167 R HN 0.689 nan 8.270 nan 0.000 0.437 168 K N 0.875 121.290 120.400 0.025 0.000 2.057 168 K HA -0.056 4.263 4.320 -0.000 0.000 0.207 168 K C 2.221 178.830 176.600 0.015 0.000 1.049 168 K CA 0.993 57.294 56.287 0.023 0.000 0.931 168 K CB -0.073 32.446 32.500 0.031 0.000 0.714 168 K HN 0.076 nan 8.250 nan 0.000 0.440 169 L N 0.695 121.935 121.223 0.028 0.000 2.141 169 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 169 L C 2.271 179.117 176.870 -0.040 0.000 1.094 169 L CA 0.864 55.683 54.840 -0.035 0.000 0.763 169 L CB -0.239 41.761 42.059 -0.099 0.000 0.908 169 L HN 0.252 nan 8.230 nan 0.000 0.437 170 I N -0.835 119.751 120.570 0.027 0.000 2.286 170 I HA -0.016 4.154 4.170 -0.000 0.000 0.245 170 I C 1.258 177.380 176.117 0.007 0.000 1.104 170 I CA 0.777 62.095 61.300 0.029 0.000 1.397 170 I CB -0.395 37.636 38.000 0.052 0.000 1.072 170 I HN 0.390 nan 8.210 nan 0.000 0.417 171 G N 0.999 109.803 108.800 0.007 0.000 2.661 171 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.685 171 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.685 171 G C -0.496 174.411 174.900 0.011 0.000 1.298 171 G CA -0.864 44.238 45.100 0.004 0.000 0.855 171 G HN 0.158 nan 8.290 nan 0.000 0.560 172 K N -0.127 120.278 120.400 0.009 0.000 2.494 172 K HA 0.224 4.543 4.320 -0.000 0.000 0.273 172 K C 1.911 178.520 176.600 0.016 0.000 0.970 172 K CA 0.604 56.899 56.287 0.012 0.000 0.963 172 K CB 0.193 32.698 32.500 0.007 0.000 0.913 172 K HN 0.555 nan 8.250 nan 0.000 0.502 173 T N 0.639 115.206 114.554 0.021 0.000 2.699 173 T HA -0.186 4.163 4.350 -0.000 0.000 0.268 173 T C 0.585 175.291 174.700 0.010 0.000 1.036 173 T CA 1.443 63.557 62.100 0.025 0.000 1.147 173 T CB -0.161 68.722 68.868 0.026 0.000 0.862 173 T HN 0.570 nan 8.240 nan 0.000 0.446 174 D N 1.396 121.797 120.400 0.001 0.000 2.365 174 D HA 0.178 4.817 4.640 -0.000 0.000 0.237 174 D C -1.911 174.386 176.300 -0.004 0.000 1.190 174 D CA -2.639 51.356 54.000 -0.008 0.000 0.867 174 D CB 1.537 42.330 40.800 -0.012 0.000 1.050 174 D HN 0.004 nan 8.370 nan 0.000 0.491 175 P HA -0.115 nan 4.420 nan 0.000 0.218 175 P C 1.550 178.847 177.300 -0.006 0.000 1.146 175 P CA 0.850 63.949 63.100 -0.003 0.000 0.813 175 P CB 0.268 31.967 31.700 -0.002 0.000 0.778 176 L N -1.303 119.915 121.223 -0.008 0.000 2.201 176 L HA -0.151 4.188 4.340 -0.000 0.000 0.212 176 L C 2.270 179.136 176.870 -0.007 0.000 1.105 176 L CA 1.199 56.035 54.840 -0.008 0.000 0.775 176 L CB -0.602 41.451 42.059 -0.010 0.000 0.913 176 L HN 0.009 nan 8.230 nan 0.000 0.440 177 Q N -0.192 119.604 119.800 -0.006 0.000 2.396 177 Q HA 0.237 4.577 4.340 -0.000 0.000 0.209 177 Q C 0.855 176.854 176.000 -0.003 0.000 0.906 177 Q CA 0.287 56.088 55.803 -0.004 0.000 0.927 177 Q CB 0.176 28.912 28.738 -0.003 0.000 1.069 177 Q HN 0.351 nan 8.270 nan 0.000 0.523 178 A N 2.120 124.939 122.820 -0.003 0.000 2.498 178 A HA 0.075 4.394 4.320 -0.000 0.000 0.239 178 A C 0.263 177.843 177.584 -0.007 0.000 1.068 178 A CA -0.101 51.934 52.037 -0.003 0.000 0.766 178 A CB 0.286 19.284 19.000 -0.002 0.000 1.003 178 A HN -0.033 nan 8.150 nan 0.000 0.497 179 E N 1.903 122.099 120.200 -0.008 0.000 2.366 179 E HA 0.244 4.593 4.350 -0.000 0.000 0.266 179 E C -2.366 174.225 176.600 -0.015 0.000 1.051 179 E CA -1.893 54.501 56.400 -0.010 0.000 0.884 179 E CB -0.068 29.626 29.700 -0.010 0.000 1.006 179 E HN 0.352 nan 8.360 nan 0.000 0.417 180 P HA 0.034 nan 4.420 nan 0.000 0.265 180 P C 0.708 177.994 177.300 -0.024 0.000 1.193 180 P CA 1.023 64.112 63.100 -0.019 0.000 0.765 180 P CB 0.538 32.228 31.700 -0.016 0.000 0.823 181 G N 1.318 110.099 108.800 -0.032 0.000 2.307 181 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.210 181 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.210 181 G C 0.356 175.223 174.900 -0.055 0.000 1.005 181 G CA 0.197 45.271 45.100 -0.042 0.000 0.634 181 G HN 0.786 nan 8.290 nan 0.000 0.496 182 T N -0.488 114.039 114.554 -0.046 0.000 2.874 182 T HA 0.715 5.064 4.350 -0.000 0.000 0.281 182 T C 1.746 176.413 174.700 -0.055 0.000 0.994 182 T CA -0.085 61.984 62.100 -0.052 0.000 1.015 182 T CB 1.652 70.501 68.868 -0.031 0.000 1.028 182 T HN 0.241 nan 8.240 nan 0.000 0.523 183 I N 0.595 121.126 120.570 -0.064 0.000 2.127 183 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 183 I C 3.044 179.148 176.117 -0.020 0.000 1.075 183 I CA 1.403 62.672 61.300 -0.052 0.000 1.334 183 I CB -0.324 37.649 38.000 -0.046 0.000 1.040 183 I HN 0.672 nan 8.210 nan 0.000 0.405 184 R N 0.561 121.056 120.500 -0.008 0.000 2.115 184 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 184 R C 2.368 178.665 176.300 -0.005 0.000 1.100 184 R CA 1.203 57.304 56.100 0.002 0.000 0.980 184 R CB -0.583 29.723 30.300 0.011 0.000 0.875 184 R HN 0.447 nan 8.270 nan 0.000 0.445 185 G N 1.169 109.962 108.800 -0.012 0.000 2.422 185 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 185 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 185 G C 0.878 175.769 174.900 -0.015 0.000 1.140 185 G CA 0.712 45.804 45.100 -0.013 0.000 0.775 185 G HN 0.205 nan 8.290 nan 0.000 0.545 186 D N -0.022 120.366 120.400 -0.019 0.000 2.277 186 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 186 D C 2.161 178.453 176.300 -0.013 0.000 0.970 186 D CA 0.451 54.440 54.000 -0.019 0.000 0.874 186 D CB 0.280 41.063 40.800 -0.029 0.000 0.982 186 D HN 0.332 nan 8.370 nan 0.000 0.504 187 L N -0.462 120.755 121.223 -0.010 0.000 2.858 187 L HA 0.474 4.814 4.340 -0.000 0.000 0.251 187 L C 0.478 177.351 176.870 0.005 0.000 1.149 187 L CA -0.259 54.580 54.840 -0.002 0.000 0.955 187 L CB 0.765 42.823 42.059 -0.001 0.000 1.289 187 L HN -0.166 nan 8.230 nan 0.000 0.542 188 A N 0.098 122.920 122.820 0.003 0.000 2.527 188 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 188 A C 0.209 177.793 177.584 -0.000 0.000 1.117 188 A CA 0.029 52.069 52.037 0.006 0.000 0.723 188 A CB 1.912 20.919 19.000 0.012 0.000 1.313 188 A HN -0.063 nan 8.150 nan 0.000 0.411 189 V N -3.170 116.742 119.914 -0.003 0.000 3.485 189 V HA 0.403 4.523 4.120 -0.000 0.000 0.280 189 V C 0.060 176.145 176.094 -0.015 0.000 1.495 189 V CA 0.342 62.637 62.300 -0.008 0.000 1.018 189 V CB 0.172 31.991 31.823 -0.008 0.000 0.818 189 V HN 0.755 nan 8.190 nan 0.000 0.436 190 Q N 0.023 119.811 119.800 -0.019 0.000 2.315 190 Q HA 0.366 4.706 4.340 -0.000 0.000 0.273 190 Q C 0.438 176.415 176.000 -0.039 0.000 1.053 190 Q CA 0.360 56.144 55.803 -0.032 0.000 0.817 190 Q CB 2.605 31.318 28.738 -0.042 0.000 1.326 190 Q HN 0.349 nan 8.270 nan 0.000 0.423 191 T N 1.674 116.200 114.554 -0.047 0.000 2.653 191 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 191 T C 1.372 176.029 174.700 -0.072 0.000 1.035 191 T CA 2.014 64.083 62.100 -0.052 0.000 1.154 191 T CB -0.248 68.579 68.868 -0.069 0.000 0.862 191 T HN 0.829 nan 8.240 nan 0.000 0.441 192 G N 0.849 109.579 108.800 -0.116 0.000 2.471 192 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.219 192 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.219 192 G C 1.030 175.807 174.900 -0.205 0.000 1.125 192 G CA 0.187 45.175 45.100 -0.187 0.000 0.775 192 G HN 0.280 nan 8.290 nan 0.000 0.548 193 R N 0.839 121.276 120.500 -0.106 0.000 3.026 193 R HA 0.129 4.469 4.340 -0.000 0.000 0.317 193 R C -0.027 176.282 176.300 0.015 0.000 1.278 193 R CA -0.398 55.678 56.100 -0.041 0.000 1.407 193 R CB 0.068 30.349 30.300 -0.031 0.000 1.368 193 R HN 0.431 nan 8.270 nan 0.000 0.612 194 N N 1.151 119.872 118.700 0.035 0.000 2.327 194 N HA -0.004 4.735 4.740 -0.000 0.000 0.231 194 N C 0.968 176.522 175.510 0.074 0.000 1.130 194 N CA -0.329 52.749 53.050 0.047 0.000 0.845 194 N CB -0.056 38.456 38.487 0.042 0.000 1.073 194 N HN 0.159 nan 8.380 nan 0.000 0.496 195 I N -2.746 117.879 120.570 0.093 0.000 4.198 195 I HA -0.335 3.835 4.170 -0.000 0.000 0.096 195 I C 0.446 176.623 176.117 0.099 0.000 0.540 195 I CA 1.240 62.597 61.300 0.095 0.000 1.132 195 I CB -1.735 36.305 38.000 0.066 0.000 1.005 195 I HN 0.345 nan 8.210 nan 0.000 0.186 196 V N 0.156 120.128 119.914 0.097 0.000 3.130 196 V HA 0.716 4.835 4.120 -0.000 0.000 0.310 196 V C -0.870 175.296 176.094 0.120 0.000 1.158 196 V CA -0.454 61.899 62.300 0.088 0.000 1.029 196 V CB 2.380 34.247 31.823 0.072 0.000 1.057 196 V HN 0.495 nan 8.190 nan 0.000 0.436 197 H N 2.084 121.146 119.070 -0.014 0.000 2.600 197 H HA 0.822 5.378 4.556 -0.000 0.000 0.357 197 H C -0.387 174.897 175.328 -0.074 0.000 1.106 197 H CA 0.273 56.326 56.048 0.008 0.000 1.193 197 H CB 2.075 31.874 29.762 0.060 0.000 1.594 197 H HN 0.973 nan 8.280 nan 0.000 0.526 198 G N 2.289 110.568 108.800 -0.869 0.000 2.542 198 G HA2 0.404 4.364 3.960 -0.000 0.000 0.311 198 G HA3 0.404 4.364 3.960 -0.000 0.000 0.311 198 G C -0.967 173.493 174.900 -0.734 0.000 1.298 198 G CA -0.865 43.832 45.100 -0.671 0.000 0.973 198 G HN 0.697 nan 8.290 nan 0.000 0.487 199 S N 0.506 116.013 115.700 -0.322 0.000 2.558 199 S HA 0.051 4.521 4.470 -0.000 0.000 0.293 199 S C 1.118 175.699 174.600 -0.032 0.000 1.292 199 S CA 0.399 58.590 58.200 -0.014 0.000 1.063 199 S CB 1.058 64.323 63.200 0.108 0.000 0.831 199 S HN 0.817 nan 8.310 nan 0.000 0.499 200 D N 0.167 120.598 120.400 0.052 0.000 2.340 200 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 200 D C 0.461 176.781 176.300 0.033 0.000 1.039 200 D CA 0.094 54.117 54.000 0.040 0.000 0.866 200 D CB -0.034 40.813 40.800 0.077 0.000 0.913 200 D HN 0.404 nan 8.370 nan 0.000 0.523 201 S N -2.123 113.599 115.700 0.037 0.000 2.567 201 S HA 0.404 4.873 4.470 -0.000 0.000 0.270 201 S C -2.538 172.080 174.600 0.029 0.000 1.152 201 S CA -1.005 57.213 58.200 0.029 0.000 0.835 201 S CB 1.940 65.162 63.200 0.036 0.000 1.115 201 S HN -0.212 nan 8.310 nan 0.000 0.459 202 P HA -0.074 nan 4.420 nan 0.000 0.218 202 P C 1.007 178.325 177.300 0.030 0.000 1.149 202 P CA 1.248 64.358 63.100 0.017 0.000 0.817 202 P CB 0.051 31.756 31.700 0.009 0.000 0.785 203 E N 0.136 120.355 120.200 0.033 0.000 2.051 203 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 203 E C 1.973 178.605 176.600 0.053 0.000 0.991 203 E CA 1.114 57.536 56.400 0.036 0.000 0.799 203 E CB -0.532 29.187 29.700 0.031 0.000 0.748 203 E HN 0.414 nan 8.360 nan 0.000 0.449 204 N N -0.156 118.583 118.700 0.066 0.000 2.396 204 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 204 N C 1.867 177.456 175.510 0.132 0.000 1.028 204 N CA 0.432 53.540 53.050 0.098 0.000 0.893 204 N CB 0.038 38.591 38.487 0.110 0.000 0.967 204 N HN 0.117 nan 8.380 nan 0.000 0.440 205 G N 1.445 110.309 108.800 0.107 0.000 2.402 205 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 205 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 205 G C 1.463 176.436 174.900 0.122 0.000 1.162 205 G CA 0.673 45.848 45.100 0.125 0.000 0.777 205 G HN 0.243 nan 8.290 nan 0.000 0.539 206 K N -0.198 120.250 120.400 0.080 0.000 2.103 206 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 206 K C 2.577 179.221 176.600 0.073 0.000 1.052 206 K CA 0.448 56.774 56.287 0.065 0.000 0.945 206 K CB -0.124 32.400 32.500 0.040 0.000 0.722 206 K HN 0.038 nan 8.250 nan 0.000 0.443 207 R N 1.871 122.417 120.500 0.077 0.000 2.073 207 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 207 R C 1.723 178.076 176.300 0.089 0.000 1.134 207 R CA 1.728 57.870 56.100 0.069 0.000 0.952 207 R CB -0.072 30.267 30.300 0.064 0.000 0.850 207 R HN 0.271 nan 8.270 nan 0.000 0.433 208 E N 0.046 120.330 120.200 0.140 0.000 2.106 208 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 208 E C 2.092 178.733 176.600 0.068 0.000 0.984 208 E CA 1.195 57.691 56.400 0.160 0.000 0.806 208 E CB -0.067 29.792 29.700 0.265 0.000 0.750 208 E HN 0.359 nan 8.360 nan 0.000 0.458 209 I N 0.494 121.150 120.570 0.143 0.000 2.286 209 I HA -0.174 3.995 4.170 -0.000 0.000 0.248 209 I C 2.419 178.659 176.117 0.205 0.000 1.115 209 I CA 1.134 62.577 61.300 0.237 0.000 1.392 209 I CB -0.336 37.773 38.000 0.181 0.000 1.065 209 I HN 0.174 nan 8.210 nan 0.000 0.418 210 G N 0.505 109.369 108.800 0.107 0.000 2.484 210 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 210 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 210 G C 1.582 176.496 174.900 0.023 0.000 1.130 210 G CA 0.242 45.382 45.100 0.066 0.000 0.784 210 G HN 0.232 nan 8.290 nan 0.000 0.543 211 L N -1.099 120.119 121.223 -0.008 0.000 2.102 211 L HA 0.286 4.626 4.340 -0.000 0.000 0.202 211 L C 2.320 179.027 176.870 -0.272 0.000 1.076 211 L CA 1.268 56.023 54.840 -0.141 0.000 0.761 211 L CB -0.441 41.512 42.059 -0.178 0.000 0.921 211 L HN 0.321 nan 8.230 nan 0.000 0.444 212 W N -1.322 119.756 121.300 -0.371 0.000 2.576 212 W HA 0.093 4.752 4.660 -0.000 0.000 0.270 212 W C 0.494 176.581 176.519 -0.720 0.000 1.255 212 W CA -0.021 56.959 57.345 -0.608 0.000 1.314 212 W CB -0.239 28.664 29.460 -0.928 0.000 1.101 212 W HN -0.116 nan 8.180 nan 0.000 0.595 213 F N 1.477 121.376 119.950 -0.085 0.000 2.421 213 F HA 0.291 4.818 4.527 -0.000 0.000 0.337 213 F C 0.860 176.604 175.800 -0.093 0.000 1.105 213 F CA -1.237 56.698 58.000 -0.108 0.000 1.049 213 F CB 0.704 39.673 39.000 -0.051 0.000 1.139 213 F HN -0.486 nan 8.300 nan 0.000 0.479 214 K N 2.215 122.661 120.400 0.078 0.000 2.276 214 K HA 0.010 4.330 4.320 -0.000 0.000 0.259 214 K C 1.283 177.926 176.600 0.072 0.000 1.001 214 K CA -0.070 56.246 56.287 0.047 0.000 0.927 214 K CB 0.591 33.111 32.500 0.035 0.000 0.969 214 K HN 0.785 nan 8.250 nan 0.000 0.490 215 E N 0.724 120.949 120.200 0.041 0.000 2.233 215 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 215 E C 1.136 177.752 176.600 0.026 0.000 1.004 215 E CA 1.486 57.905 56.400 0.031 0.000 0.819 215 E CB -0.155 29.555 29.700 0.018 0.000 0.738 215 E HN 0.758 nan 8.360 nan 0.000 0.478 216 G N 0.300 109.118 108.800 0.031 0.000 3.337 216 G HA2 0.020 3.980 3.960 -0.000 0.000 0.246 216 G HA3 0.020 3.980 3.960 -0.000 0.000 0.246 216 G C 0.758 175.672 174.900 0.025 0.000 1.131 216 G CA -0.317 44.796 45.100 0.021 0.000 0.773 216 G HN 0.183 nan 8.290 nan 0.000 0.544 217 E N -0.150 120.080 120.200 0.050 0.000 2.385 217 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 217 E C 0.529 177.102 176.600 -0.044 0.000 1.013 217 E CA -0.152 56.288 56.400 0.067 0.000 0.866 217 E CB 0.347 30.186 29.700 0.232 0.000 0.832 217 E HN 0.346 nan 8.360 nan 0.000 0.500 218 L N 0.935 122.091 121.223 -0.112 0.000 2.417 218 L HA 0.151 4.491 4.340 -0.000 0.000 0.268 218 L C -0.283 176.532 176.870 -0.092 0.000 1.158 218 L CA -0.496 54.224 54.840 -0.199 0.000 0.819 218 L CB 0.945 42.884 42.059 -0.200 0.000 1.112 218 L HN 0.072 nan 8.230 nan 0.000 0.458 219 C N 2.880 122.139 119.300 -0.069 0.000 2.346 219 C HA 0.420 4.879 4.460 -0.000 0.000 0.326 219 C C -0.024 175.060 174.990 0.157 0.000 1.224 219 C CA -1.364 57.667 59.018 0.022 0.000 1.408 219 C CB 0.938 28.670 27.740 -0.013 0.000 2.089 219 C HN 0.576 nan 8.230 nan 0.000 0.456 220 K N 3.352 123.835 120.400 0.138 0.000 2.118 220 K HA 0.616 4.936 4.320 -0.000 0.000 0.267 220 K C -0.357 176.433 176.600 0.316 0.000 0.991 220 K CA -0.031 56.348 56.287 0.153 0.000 0.916 220 K CB 1.451 33.978 32.500 0.044 0.000 1.041 220 K HN 0.945 nan 8.250 nan 0.000 0.455 221 W N 0.380 121.659 121.300 -0.036 0.000 3.153 221 W HA 0.326 4.986 4.660 -0.001 0.000 0.316 221 W C -1.494 175.020 176.519 -0.008 0.000 1.255 221 W CA -0.695 56.636 57.345 -0.022 0.000 1.192 221 W CB 0.336 29.781 29.460 -0.025 0.000 1.400 221 W HN 0.289 nan 8.180 nan 0.000 0.568 222 D N 2.194 122.698 120.400 0.173 0.000 2.317 222 D HA 0.198 4.838 4.640 -0.000 0.000 0.234 222 D C -0.112 176.250 176.300 0.104 0.000 1.112 222 D CA 0.008 54.023 54.000 0.025 0.000 0.840 222 D CB 2.097 42.925 40.800 0.047 0.000 1.078 222 D HN 0.283 nan 8.370 nan 0.000 0.486 223 S N 1.282 116.921 115.700 -0.101 0.000 2.510 223 S HA 0.262 4.732 4.470 -0.000 0.000 0.279 223 S C 1.353 176.018 174.600 0.108 0.000 1.284 223 S CA -0.497 57.718 58.200 0.025 0.000 1.059 223 S CB 0.985 64.079 63.200 -0.176 0.000 0.901 223 S HN 0.482 nan 8.310 nan 0.000 0.491 224 A N 5.172 128.106 122.820 0.190 0.000 1.978 224 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 224 A C 1.709 179.400 177.584 0.178 0.000 1.170 224 A CA 1.196 53.329 52.037 0.160 0.000 0.636 224 A CB -0.442 18.655 19.000 0.161 0.000 0.810 224 A HN 0.844 nan 8.150 nan 0.000 0.448 225 L N -0.955 120.380 121.223 0.187 0.000 2.592 225 L HA 0.116 4.455 4.340 -0.000 0.000 0.227 225 L C 2.605 179.577 176.870 0.169 0.000 1.127 225 L CA 0.254 55.243 54.840 0.249 0.000 0.884 225 L CB -0.275 41.909 42.059 0.209 0.000 1.065 225 L HN 0.414 nan 8.230 nan 0.000 0.457 226 A N 0.893 123.751 122.820 0.063 0.000 1.896 226 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 226 A C 2.430 179.971 177.584 -0.072 0.000 1.206 226 A CA 2.790 54.816 52.037 -0.017 0.000 0.647 226 A CB -1.100 17.868 19.000 -0.053 0.000 0.828 226 A HN 0.510 nan 8.150 nan 0.000 0.455 227 T N -5.053 109.400 114.554 -0.168 0.000 2.977 227 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 227 T C 1.267 175.635 174.700 -0.554 0.000 1.105 227 T CA 1.265 63.129 62.100 -0.393 0.000 1.116 227 T CB -0.518 68.015 68.868 -0.559 0.000 0.878 227 T HN 0.668 nan 8.240 nan 0.000 0.509 228 W N -0.104 121.189 121.300 -0.011 0.000 3.211 228 W HA 0.550 5.210 4.660 -0.000 0.000 0.292 228 W C 1.760 178.264 176.519 -0.024 0.000 1.268 228 W CA -0.741 56.596 57.345 -0.013 0.000 1.702 228 W CB 0.198 29.654 29.460 -0.006 0.000 1.092 228 W HN 0.175 nan 8.180 nan 0.000 0.643 229 L N 0.354 121.634 121.223 0.096 0.000 2.515 229 L HA 0.267 4.607 4.340 -0.000 0.000 0.223 229 L C 0.688 177.550 176.870 -0.014 0.000 1.079 229 L CA 0.643 55.503 54.840 0.034 0.000 0.857 229 L CB 0.174 42.235 42.059 0.005 0.000 1.050 229 L HN -0.163 nan 8.230 nan 0.000 0.476 230 R N -0.607 119.870 120.500 -0.038 0.000 2.594 230 R HA 0.371 4.710 4.340 -0.000 0.000 0.265 230 R C -0.905 175.346 176.300 -0.082 0.000 1.070 230 R CA -0.763 55.308 56.100 -0.048 0.000 0.909 230 R CB 1.349 31.627 30.300 -0.036 0.000 1.243 230 R HN -0.119 nan 8.270 nan 0.000 0.455 231 E N 0.000 120.157 120.200 -0.072 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 231 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 231 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440