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 3m5r_1_B DATA FIRST_RESID 78 DATA SEQUENCE HMTIASVPTS RYLSDMTLEE MSRDWFMLMP RQKIIGPLCV RLDQAIMEKN DATA SEQUENCE IVLKANFSVI FNRLETLILL RAFTEEGAIV GEISPLPSLP GHTYEDVKNA DATA SEQUENCE VGVLIGGLEW NGNTVRVSEN IQRFAW 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 78 H HA 0.000 nan 4.556 nan 0.000 0.296 78 H C 0.000 175.373 175.328 0.075 0.000 0.993 78 H CA 0.000 56.077 56.048 0.048 0.000 1.023 78 H CB 0.000 29.793 29.762 0.051 0.000 1.292 79 M N 1.016 120.442 119.600 -0.289 0.000 2.722 79 M HA 0.201 4.681 4.480 0.000 0.000 0.451 79 M C 0.334 176.571 176.300 -0.104 0.000 1.225 79 M CA 0.283 55.517 55.300 -0.110 0.000 0.874 79 M CB 1.438 33.999 32.600 -0.064 0.000 1.736 79 M HN -0.023 nan 8.290 nan 0.000 0.584 80 T N 0.810 115.290 114.554 -0.123 0.000 2.939 80 T HA 0.177 4.528 4.350 0.000 0.000 0.254 80 T C 0.975 175.661 174.700 -0.023 0.000 1.041 80 T CA 0.436 62.496 62.100 -0.067 0.000 1.142 80 T CB 0.245 69.076 68.868 -0.062 0.000 0.874 80 T HN 0.105 nan 8.240 nan 0.000 0.452 81 I N 2.686 123.250 120.570 -0.010 0.000 2.989 81 I HA 0.014 4.184 4.170 0.000 0.000 0.311 81 I C 0.896 177.023 176.117 0.018 0.000 1.221 81 I CA -0.505 60.800 61.300 0.008 0.000 1.449 81 I CB -0.979 37.031 38.000 0.017 0.000 1.325 81 I HN 0.153 nan 8.210 nan 0.000 0.557 82 A N 5.143 127.972 122.820 0.015 0.000 2.363 82 A HA 0.468 4.788 4.320 0.000 0.000 0.270 82 A C 0.999 178.599 177.584 0.026 0.000 1.121 82 A CA 0.386 52.433 52.037 0.017 0.000 0.800 82 A CB 0.542 19.548 19.000 0.010 0.000 1.052 82 A HN 1.392 nan 8.150 nan 0.000 0.493 83 S N -0.517 115.202 115.700 0.032 0.000 2.298 83 S HA -0.254 4.216 4.470 0.000 0.000 0.240 83 S C 0.337 174.969 174.600 0.053 0.000 1.197 83 S CA 1.720 59.942 58.200 0.036 0.000 1.575 83 S CB -2.983 60.231 63.200 0.024 0.000 2.016 83 S HN 2.362 nan 8.310 nan 0.000 0.604 84 V N -0.719 119.230 119.914 0.058 0.000 2.864 84 V HA 0.950 5.071 4.120 0.000 0.000 0.314 84 V C -2.520 173.633 176.094 0.098 0.000 1.073 84 V CA -1.771 60.569 62.300 0.066 0.000 0.956 84 V CB 1.372 33.215 31.823 0.033 0.000 1.023 84 V HN 0.338 nan 8.190 nan 0.000 0.435 85 P HA 0.330 nan 4.420 nan 0.000 0.285 85 P C -0.321 176.948 177.300 -0.050 0.000 1.259 85 P CA 0.111 63.241 63.100 0.049 0.000 0.794 85 P CB 1.025 32.578 31.700 -0.244 0.000 0.940 86 T N 2.094 116.639 114.554 -0.016 0.000 2.780 86 T HA 0.240 4.591 4.350 0.000 0.000 0.294 86 T C 0.457 175.115 174.700 -0.070 0.000 0.949 86 T CA 0.068 62.157 62.100 -0.019 0.000 1.074 86 T CB 0.181 69.073 68.868 0.040 0.000 0.910 86 T HN 0.259 nan 8.240 nan 0.000 0.501 87 S N 3.414 119.068 115.700 -0.076 0.000 2.586 87 S HA 0.512 4.982 4.470 0.000 0.000 0.274 87 S C 0.291 174.874 174.600 -0.029 0.000 1.281 87 S CA -0.791 57.363 58.200 -0.077 0.000 1.035 87 S CB 0.727 63.882 63.200 -0.075 0.000 0.962 87 S HN 0.504 nan 8.310 nan 0.000 0.512 88 R N 0.983 121.463 120.500 -0.034 0.000 2.686 88 R HA 0.304 4.644 4.340 0.000 0.000 0.283 88 R C -1.693 174.597 176.300 -0.017 0.000 0.978 88 R CA -0.734 55.350 56.100 -0.028 0.000 0.897 88 R CB 1.556 31.816 30.300 -0.066 0.000 1.192 88 R HN 0.631 nan 8.270 nan 0.000 0.457 89 Y N 4.058 124.272 120.300 -0.144 0.000 2.518 89 Y HA 0.325 4.876 4.550 0.000 0.000 0.344 89 Y C -0.954 174.794 175.900 -0.253 0.000 0.982 89 Y CA -0.723 57.270 58.100 -0.178 0.000 1.234 89 Y CB 0.459 38.850 38.460 -0.114 0.000 1.114 89 Y HN 0.402 nan 8.280 nan 0.000 0.515 90 L N 6.195 126.986 121.223 -0.720 0.000 2.276 90 L HA 0.463 4.803 4.340 0.000 0.000 0.286 90 L C -0.095 176.187 176.870 -0.981 0.000 1.061 90 L CA -0.603 53.753 54.840 -0.806 0.000 0.807 90 L CB 0.975 42.446 42.059 -0.979 0.000 1.177 90 L HN 0.658 nan 8.230 nan 0.000 0.429 91 S N -0.246 115.055 115.700 -0.665 0.000 2.659 91 S HA 0.351 4.822 4.470 0.000 0.000 0.312 91 S C -0.201 174.234 174.600 -0.274 0.000 1.114 91 S CA -0.875 57.004 58.200 -0.534 0.000 1.063 91 S CB 1.888 64.807 63.200 -0.468 0.000 0.996 91 S HN 0.514 nan 8.310 nan 0.000 0.478 92 D N 2.269 122.554 120.400 -0.192 0.000 2.271 92 D HA 0.160 4.800 4.640 0.000 0.000 0.206 92 D C 0.292 176.528 176.300 -0.108 0.000 0.967 92 D CA 1.045 54.982 54.000 -0.106 0.000 0.867 92 D CB 0.118 40.900 40.800 -0.030 0.000 0.960 92 D HN 0.537 nan 8.370 nan 0.000 0.509 93 M N 0.776 120.328 119.600 -0.080 0.000 2.300 93 M HA 0.181 4.661 4.480 0.000 0.000 0.348 93 M C 0.425 176.704 176.300 -0.035 0.000 1.151 93 M CA -0.483 54.785 55.300 -0.054 0.000 1.046 93 M CB 2.030 34.660 32.600 0.050 0.000 1.647 93 M HN -0.151 nan 8.290 nan 0.000 0.451 94 T N -0.307 114.222 114.554 -0.041 0.000 2.813 94 T HA 0.247 4.597 4.350 0.000 0.000 0.297 94 T C 1.222 175.941 174.700 0.031 0.000 1.036 94 T CA -0.623 61.471 62.100 -0.010 0.000 1.044 94 T CB 0.693 69.547 68.868 -0.024 0.000 0.993 94 T HN 0.658 nan 8.240 nan 0.000 0.535 95 L N 0.275 121.524 121.223 0.043 0.000 2.043 95 L HA -0.133 4.207 4.340 0.000 0.000 0.212 95 L C 3.179 180.081 176.870 0.054 0.000 1.075 95 L CA 1.904 56.778 54.840 0.056 0.000 0.752 95 L CB -0.631 41.454 42.059 0.043 0.000 0.891 95 L HN 0.851 nan 8.230 nan 0.000 0.432 96 E N 0.729 120.954 120.200 0.041 0.000 2.023 96 E HA -0.279 4.072 4.350 0.000 0.000 0.196 96 E C 1.956 178.597 176.600 0.068 0.000 1.003 96 E CA 1.870 58.298 56.400 0.047 0.000 0.809 96 E CB -0.065 29.654 29.700 0.032 0.000 0.755 96 E HN 0.528 nan 8.360 nan 0.000 0.449 97 E N -0.499 119.741 120.200 0.066 0.000 2.130 97 E HA -0.196 4.155 4.350 0.000 0.000 0.196 97 E C 2.175 178.854 176.600 0.131 0.000 0.998 97 E CA 1.253 57.724 56.400 0.119 0.000 0.806 97 E CB -0.069 29.685 29.700 0.090 0.000 0.738 97 E HN 0.274 nan 8.360 nan 0.000 0.459 98 M N -0.020 119.642 119.600 0.105 0.000 2.132 98 M HA -0.095 4.385 4.480 0.000 0.000 0.263 98 M C 2.362 178.724 176.300 0.103 0.000 1.065 98 M CA 1.468 56.831 55.300 0.106 0.000 1.122 98 M CB -0.568 32.097 32.600 0.108 0.000 1.365 98 M HN 0.074 nan 8.290 nan 0.000 0.411 99 S N -1.335 114.422 115.700 0.095 0.000 2.524 99 S HA 0.132 4.602 4.470 0.000 0.000 0.215 99 S C 0.992 175.659 174.600 0.111 0.000 0.986 99 S CA -0.487 57.770 58.200 0.095 0.000 0.911 99 S CB 0.103 63.346 63.200 0.072 0.000 0.805 99 S HN 0.351 nan 8.310 nan 0.000 0.501 100 R N 2.048 122.619 120.500 0.118 0.000 2.566 100 R HA -0.011 4.329 4.340 0.000 0.000 0.273 100 R C -1.222 175.199 176.300 0.201 0.000 0.981 100 R CA 0.496 56.678 56.100 0.138 0.000 1.091 100 R CB 0.075 30.457 30.300 0.137 0.000 0.924 100 R HN 0.212 nan 8.270 nan 0.000 0.411 101 D N 4.589 125.105 120.400 0.193 0.000 2.210 101 D HA 0.234 4.874 4.640 0.000 0.000 0.249 101 D C -0.356 176.137 176.300 0.322 0.000 1.078 101 D CA 0.130 54.266 54.000 0.226 0.000 0.875 101 D CB 0.737 41.610 40.800 0.123 0.000 1.175 101 D HN 0.443 nan 8.370 nan 0.000 0.440 102 W N 2.354 123.693 121.300 0.065 0.000 3.029 102 W HA 0.658 5.319 4.660 0.001 0.000 0.339 102 W C -2.076 174.531 176.519 0.148 0.000 1.198 102 W CA -1.493 55.903 57.345 0.085 0.000 1.148 102 W CB 0.282 29.755 29.460 0.022 0.000 1.451 102 W HN 0.249 nan 8.180 nan 0.000 0.564 103 F N 2.492 122.384 119.950 -0.096 0.000 2.578 103 F HA 0.734 5.261 4.527 -0.000 0.000 0.311 103 F C -1.346 174.347 175.800 -0.178 0.000 1.094 103 F CA -1.614 56.227 58.000 -0.266 0.000 0.923 103 F CB 2.102 41.032 39.000 -0.116 0.000 1.230 103 F HN 0.263 nan 8.300 nan 0.000 0.450 104 M N 6.787 125.696 119.600 -1.153 0.000 2.227 104 M HA 0.280 4.760 4.480 0.000 0.000 0.335 104 M C 0.309 175.866 176.300 -1.239 0.000 1.053 104 M CA -0.879 53.873 55.300 -0.913 0.000 0.973 104 M CB 1.967 34.243 32.600 -0.539 0.000 1.623 104 M HN 0.917 nan 8.290 nan 0.000 0.434 105 L N 3.805 124.532 121.223 -0.827 0.000 2.017 105 L HA 0.007 4.347 4.340 0.000 0.000 0.208 105 L C 0.891 177.619 176.870 -0.238 0.000 1.073 105 L CA 1.981 56.558 54.840 -0.437 0.000 0.745 105 L CB 0.040 42.014 42.059 -0.143 0.000 0.894 105 L HN 0.768 nan 8.230 nan 0.000 0.432 106 M N 0.368 119.855 119.600 -0.188 0.000 2.488 106 M HA 0.441 4.921 4.480 0.000 0.000 0.204 106 M C -2.513 173.725 176.300 -0.103 0.000 0.969 106 M CA -2.510 52.728 55.300 -0.103 0.000 0.720 106 M CB 0.726 33.298 32.600 -0.047 0.000 1.427 106 M HN -0.205 nan 8.290 nan 0.000 0.427 107 P HA 0.051 nan 4.420 nan 0.000 0.262 107 P C -1.127 176.134 177.300 -0.066 0.000 1.182 107 P CA 0.297 63.324 63.100 -0.121 0.000 0.761 107 P CB 0.366 31.980 31.700 -0.142 0.000 0.795 108 R N 2.978 123.451 120.500 -0.045 0.000 2.513 108 R HA 0.429 4.770 4.340 0.000 0.000 0.301 108 R C -0.931 175.352 176.300 -0.028 0.000 0.968 108 R CA -0.614 55.468 56.100 -0.031 0.000 0.872 108 R CB 1.327 31.618 30.300 -0.015 0.000 1.177 108 R HN 0.476 nan 8.270 nan 0.000 0.444 109 Q N 4.033 123.813 119.800 -0.033 0.000 2.289 109 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 109 Q C -1.657 174.323 176.000 -0.032 0.000 1.038 109 Q CA -0.798 54.988 55.803 -0.029 0.000 0.812 109 Q CB 2.037 30.756 28.738 -0.032 0.000 1.300 109 Q HN 0.460 nan 8.270 nan 0.000 0.427 110 K N 3.565 123.946 120.400 -0.031 0.000 2.371 110 K HA 0.501 4.821 4.320 0.000 0.000 0.251 110 K C -0.832 175.750 176.600 -0.030 0.000 0.934 110 K CA -0.964 55.302 56.287 -0.034 0.000 0.798 110 K CB 1.685 34.160 32.500 -0.041 0.000 1.204 110 K HN 0.553 nan 8.250 nan 0.000 0.427 111 I N 4.037 124.591 120.570 -0.027 0.000 2.315 111 I HA 0.232 4.402 4.170 0.000 0.000 0.291 111 I C -0.196 175.906 176.117 -0.026 0.000 1.006 111 I CA -0.540 60.745 61.300 -0.024 0.000 1.265 111 I CB 0.770 38.759 38.000 -0.017 0.000 1.387 111 I HN 0.458 nan 8.210 nan 0.000 0.475 112 I N 6.037 126.589 120.570 -0.031 0.000 2.460 112 I HA 0.374 4.544 4.170 0.000 0.000 0.277 112 I C 0.994 177.095 176.117 -0.027 0.000 1.057 112 I CA -0.067 61.214 61.300 -0.032 0.000 1.179 112 I CB 0.236 38.211 38.000 -0.042 0.000 1.329 112 I HN 0.853 nan 8.210 nan 0.000 0.478 113 G N 8.983 117.774 108.800 -0.015 0.000 2.591 113 G HA2 -0.238 3.723 3.960 0.000 0.000 0.298 113 G HA3 -0.238 3.723 3.960 0.000 0.000 0.298 113 G C -1.677 173.223 174.900 0.000 0.000 1.195 113 G CA 0.207 45.305 45.100 -0.003 0.000 0.989 113 G HN 0.432 nan 8.290 nan 0.000 0.551 114 P HA 0.337 nan 4.420 nan 0.000 0.257 114 P C 0.257 177.549 177.300 -0.013 0.000 1.325 114 P CA 0.444 63.560 63.100 0.027 0.000 0.850 114 P CB -0.072 31.681 31.700 0.088 0.000 1.324 115 L N -0.652 120.539 121.223 -0.052 0.000 2.341 115 L HA 0.530 4.871 4.340 0.000 0.000 0.267 115 L C -0.150 176.689 176.870 -0.052 0.000 1.009 115 L CA -1.129 53.659 54.840 -0.087 0.000 0.819 115 L CB 2.340 44.306 42.059 -0.155 0.000 1.323 115 L HN -0.174 nan 8.230 nan 0.000 0.425 116 C N 2.327 121.602 119.300 -0.042 0.000 2.322 116 C HA 0.734 5.194 4.460 0.000 0.000 0.324 116 C C -0.172 174.805 174.990 -0.022 0.000 1.284 116 C CA -0.386 58.618 59.018 -0.023 0.000 1.606 116 C CB 0.721 28.458 27.740 -0.005 0.000 2.251 116 C HN 0.515 nan 8.230 nan 0.000 0.502 117 V N 7.593 127.492 119.914 -0.024 0.000 2.398 117 V HA 0.592 4.712 4.120 0.000 0.000 0.286 117 V C -0.008 176.086 176.094 0.001 0.000 1.026 117 V CA -0.366 61.922 62.300 -0.021 0.000 0.868 117 V CB 1.412 33.211 31.823 -0.041 0.000 0.982 117 V HN 0.884 nan 8.190 nan 0.000 0.443 118 R N 4.060 124.582 120.500 0.037 0.000 2.686 118 R HA 0.808 5.148 4.340 0.000 0.000 0.286 118 R C -1.606 174.755 176.300 0.102 0.000 0.969 118 R CA -0.813 55.328 56.100 0.067 0.000 0.898 118 R CB 2.253 32.621 30.300 0.114 0.000 1.183 118 R HN 0.488 nan 8.270 nan 0.000 0.456 119 L N 1.485 122.751 121.223 0.072 0.000 2.455 119 L HA 0.376 4.716 4.340 0.000 0.000 0.264 119 L C -1.496 175.406 176.870 0.054 0.000 0.968 119 L CA -0.619 54.262 54.840 0.068 0.000 0.827 119 L CB 2.097 44.171 42.059 0.025 0.000 1.317 119 L HN 0.523 nan 8.230 nan 0.000 0.407 120 D N 2.789 123.235 120.400 0.076 0.000 2.316 120 D HA 0.199 4.839 4.640 0.000 0.000 0.245 120 D C 0.564 176.870 176.300 0.010 0.000 1.171 120 D CA 0.180 54.188 54.000 0.015 0.000 0.856 120 D CB 1.247 42.064 40.800 0.028 0.000 1.090 120 D HN 0.662 nan 8.370 nan 0.000 0.476 121 Q N 2.458 122.258 119.800 0.000 0.000 2.369 121 Q HA -0.020 4.321 4.340 0.000 0.000 0.206 121 Q C 1.137 177.148 176.000 0.018 0.000 0.963 121 Q CA 0.663 56.484 55.803 0.029 0.000 0.894 121 Q CB 0.223 28.983 28.738 0.038 0.000 0.965 121 Q HN 0.530 nan 8.270 nan 0.000 0.475 122 A N 0.701 123.517 122.820 -0.007 0.000 2.310 122 A HA 0.115 4.435 4.320 0.000 0.000 0.230 122 A C 0.310 177.895 177.584 0.000 0.000 1.294 122 A CA 0.127 52.160 52.037 -0.006 0.000 0.898 122 A CB 0.115 19.103 19.000 -0.020 0.000 0.917 122 A HN 0.114 nan 8.150 nan 0.000 0.491 123 I N 1.370 121.944 120.570 0.005 0.000 2.382 123 I HA 0.434 4.605 4.170 0.000 0.000 0.286 123 I C -0.226 175.892 176.117 0.001 0.000 1.002 123 I CA -0.156 61.148 61.300 0.005 0.000 1.135 123 I CB 0.851 38.856 38.000 0.007 0.000 1.288 123 I HN 0.498 nan 8.210 nan 0.000 0.448 124 M N 3.637 123.233 119.600 -0.007 0.000 2.550 124 M HA 0.568 5.048 4.480 0.000 0.000 0.292 124 M C -0.110 176.179 176.300 -0.019 0.000 1.221 124 M CA -0.528 54.760 55.300 -0.020 0.000 0.873 124 M CB 2.354 34.932 32.600 -0.037 0.000 1.727 124 M HN 0.430 nan 8.290 nan 0.000 0.459 125 E N -0.347 119.837 120.200 -0.026 0.000 2.539 125 E HA -0.203 4.147 4.350 0.000 0.000 0.253 125 E C -1.031 175.563 176.600 -0.010 0.000 1.145 125 E CA 0.952 57.339 56.400 -0.021 0.000 0.738 125 E CB -1.366 28.319 29.700 -0.025 0.000 1.308 125 E HN 0.626 nan 8.360 nan 0.000 0.409 126 K N 0.312 120.708 120.400 -0.005 0.000 2.166 126 K HA 0.366 4.686 4.320 0.000 0.000 0.245 126 K C -0.070 176.532 176.600 0.004 0.000 0.967 126 K CA -0.940 55.347 56.287 0.002 0.000 0.863 126 K CB 0.839 33.342 32.500 0.005 0.000 1.107 126 K HN -0.060 nan 8.250 nan 0.000 0.436 127 N N 2.080 120.785 118.700 0.009 0.000 2.430 127 N HA 0.209 4.950 4.740 0.000 0.000 0.265 127 N C -0.794 174.726 175.510 0.017 0.000 1.100 127 N CA 0.039 53.096 53.050 0.012 0.000 0.961 127 N CB 0.544 39.038 38.487 0.013 0.000 1.075 127 N HN 0.333 nan 8.380 nan 0.000 0.478 128 I N 1.856 122.434 120.570 0.013 0.000 2.509 128 I HA 0.362 4.532 4.170 0.000 0.000 0.293 128 I C 0.030 176.161 176.117 0.023 0.000 1.020 128 I CA -0.918 60.391 61.300 0.016 0.000 1.088 128 I CB 1.719 39.714 38.000 -0.009 0.000 1.267 128 I HN 0.031 nan 8.210 nan 0.000 0.430 129 V N 6.871 126.818 119.914 0.054 0.000 2.628 129 V HA 0.551 4.672 4.120 0.000 0.000 0.306 129 V C -0.561 175.587 176.094 0.090 0.000 1.045 129 V CA -0.627 61.709 62.300 0.059 0.000 0.905 129 V CB 2.378 34.236 31.823 0.058 0.000 0.997 129 V HN 0.511 nan 8.190 nan 0.000 0.436 130 L N 6.519 127.768 121.223 0.043 0.000 2.289 130 L HA 0.620 4.960 4.340 0.000 0.000 0.285 130 L C -0.172 176.754 176.870 0.093 0.000 1.049 130 L CA -0.555 54.306 54.840 0.036 0.000 0.804 130 L CB 1.402 43.425 42.059 -0.059 0.000 1.195 130 L HN 0.576 nan 8.230 nan 0.000 0.428 131 K N 2.624 123.120 120.400 0.161 0.000 2.427 131 K HA 0.815 5.135 4.320 0.000 0.000 0.252 131 K C -1.123 175.565 176.600 0.148 0.000 0.931 131 K CA -0.609 55.770 56.287 0.153 0.000 0.793 131 K CB 2.775 35.374 32.500 0.165 0.000 1.211 131 K HN 0.675 nan 8.250 nan 0.000 0.426 132 A N 2.486 125.397 122.820 0.152 0.000 2.435 132 A HA 0.627 4.947 4.320 0.000 0.000 0.304 132 A C -1.344 176.326 177.584 0.143 0.000 1.064 132 A CA -0.909 51.248 52.037 0.200 0.000 0.727 132 A CB 1.104 20.285 19.000 0.302 0.000 1.284 132 A HN 0.675 nan 8.150 nan 0.000 0.415 133 N N 0.787 119.550 118.700 0.104 0.000 2.407 133 N HA 0.784 5.525 4.740 0.000 0.000 0.277 133 N C -1.067 174.480 175.510 0.063 0.000 0.995 133 N CA -0.091 52.877 53.050 -0.137 0.000 0.903 133 N CB 1.137 39.560 38.487 -0.107 0.000 1.218 133 N HN 0.578 nan 8.380 nan 0.000 0.487 134 F N -1.594 118.261 119.950 -0.158 0.000 2.685 134 F HA 0.669 5.196 4.527 0.000 0.000 0.315 134 F C -0.021 175.774 175.800 -0.008 0.000 1.126 134 F CA -1.304 56.689 58.000 -0.011 0.000 0.950 134 F CB 1.181 40.184 39.000 0.005 0.000 1.360 134 F HN 0.175 nan 8.300 nan 0.000 0.469 135 S N 1.100 116.969 115.700 0.282 0.000 2.457 135 S HA 0.747 5.217 4.470 0.000 0.000 0.289 135 S C -1.155 173.519 174.600 0.123 0.000 1.163 135 S CA -0.409 57.882 58.200 0.152 0.000 1.078 135 S CB 0.887 64.165 63.200 0.130 0.000 0.987 135 S HN 0.614 nan 8.310 nan 0.000 0.482 136 V N 6.408 126.315 119.914 -0.012 0.000 2.581 136 V HA 0.597 4.717 4.120 0.000 0.000 0.303 136 V C -0.139 175.911 176.094 -0.074 0.000 1.041 136 V CA -0.775 61.480 62.300 -0.073 0.000 0.907 136 V CB 1.704 33.353 31.823 -0.289 0.000 0.994 136 V HN 0.897 nan 8.190 nan 0.000 0.442 137 I N 4.154 124.679 120.570 -0.075 0.000 2.509 137 I HA 0.573 4.743 4.170 0.000 0.000 0.293 137 I C 0.130 176.175 176.117 -0.120 0.000 1.020 137 I CA -0.134 61.030 61.300 -0.226 0.000 1.088 137 I CB 1.125 38.900 38.000 -0.375 0.000 1.267 137 I HN 0.709 nan 8.210 nan 0.000 0.430 138 F N 3.916 123.904 119.950 0.063 0.000 2.756 138 F HA -0.408 4.120 4.527 0.000 0.000 0.240 138 F C 1.074 176.956 175.800 0.137 0.000 1.487 138 F CA 1.104 59.154 58.000 0.083 0.000 1.859 138 F CB -1.102 37.937 39.000 0.066 0.000 1.319 138 F HN 0.605 nan 8.300 nan 0.000 0.230 139 N N 1.146 120.092 118.700 0.411 0.000 2.416 139 N HA 0.207 4.947 4.740 0.000 0.000 0.267 139 N C -0.989 174.789 175.510 0.447 0.000 1.294 139 N CA -0.022 53.275 53.050 0.411 0.000 0.891 139 N CB 0.335 39.014 38.487 0.321 0.000 1.238 139 N HN 0.442 nan 8.380 nan 0.000 0.508 140 R N 0.133 120.829 120.500 0.327 0.000 2.628 140 R HA 0.356 4.696 4.340 0.000 0.000 0.288 140 R C -0.560 175.842 176.300 0.170 0.000 0.980 140 R CA -0.845 55.414 56.100 0.265 0.000 0.891 140 R CB 1.366 31.766 30.300 0.167 0.000 1.188 140 R HN -0.121 nan 8.270 nan 0.000 0.450 141 L N 1.848 123.185 121.223 0.190 0.000 2.559 141 L HA -0.003 4.338 4.340 0.000 0.000 0.282 141 L C 0.683 177.623 176.870 0.117 0.000 1.232 141 L CA 1.138 56.038 54.840 0.101 0.000 0.885 141 L CB 0.516 42.628 42.059 0.087 0.000 1.131 141 L HN 1.038 nan 8.230 nan 0.000 0.498 142 E N 1.597 121.857 120.200 0.100 0.000 2.354 142 E HA 0.160 4.510 4.350 0.000 0.000 0.203 142 E C -0.600 176.023 176.600 0.038 0.000 0.841 142 E CA 0.392 56.828 56.400 0.059 0.000 1.046 142 E CB 0.672 30.380 29.700 0.013 0.000 1.040 142 E HN 0.767 nan 8.360 nan 0.000 0.504 143 T N 1.242 115.862 114.554 0.110 0.000 3.109 143 T HA 0.278 4.628 4.350 0.000 0.000 0.311 143 T C -1.232 173.663 174.700 0.325 0.000 1.011 143 T CA -0.636 61.542 62.100 0.129 0.000 1.026 143 T CB 1.713 70.616 68.868 0.058 0.000 1.047 143 T HN 0.108 nan 8.240 nan 0.000 0.448 144 L N 5.077 126.610 121.223 0.518 0.000 2.319 144 L HA 0.384 4.725 4.340 0.000 0.000 0.280 144 L C 0.653 177.697 176.870 0.290 0.000 1.099 144 L CA -0.045 54.992 54.840 0.327 0.000 0.828 144 L CB 0.001 42.136 42.059 0.125 0.000 1.150 144 L HN 0.595 nan 8.230 nan 0.000 0.442 145 I N 4.633 125.367 120.570 0.273 0.000 2.385 145 I HA 0.192 4.362 4.170 0.000 0.000 0.244 145 I C 0.284 176.500 176.117 0.166 0.000 1.089 145 I CA 0.653 62.088 61.300 0.225 0.000 1.410 145 I CB -0.556 37.614 38.000 0.284 0.000 1.117 145 I HN 0.559 nan 8.210 nan 0.000 0.429 146 L N -0.513 120.807 121.223 0.161 0.000 2.653 146 L HA 0.546 4.886 4.340 0.000 0.000 0.257 146 L C -1.748 175.178 176.870 0.094 0.000 0.969 146 L CA -0.397 54.506 54.840 0.105 0.000 0.869 146 L CB 2.532 44.652 42.059 0.101 0.000 1.439 146 L HN 0.003 nan 8.230 nan 0.000 0.414 147 L N 3.105 124.351 121.223 0.038 0.000 2.408 147 L HA 0.762 5.102 4.340 0.000 0.000 0.268 147 L C -1.259 175.568 176.870 -0.072 0.000 0.986 147 L CA -0.308 54.540 54.840 0.013 0.000 0.820 147 L CB 1.673 43.723 42.059 -0.015 0.000 1.303 147 L HN 0.723 nan 8.230 nan 0.000 0.411 148 R N 3.282 123.720 120.500 -0.102 0.000 2.725 148 R HA 0.772 5.112 4.340 0.000 0.000 0.277 148 R C -1.241 174.813 176.300 -0.409 0.000 0.987 148 R CA -0.816 55.055 56.100 -0.382 0.000 0.901 148 R CB 2.180 32.111 30.300 -0.614 0.000 1.207 148 R HN 0.710 nan 8.270 nan 0.000 0.463 149 A N 2.866 125.354 122.820 -0.555 0.000 2.290 149 A HA 0.710 5.030 4.320 0.000 0.000 0.310 149 A C -1.079 176.150 177.584 -0.593 0.000 1.202 149 A CA -0.264 51.553 52.037 -0.367 0.000 0.837 149 A CB 0.271 19.124 19.000 -0.245 0.000 1.139 149 A HN 0.519 nan 8.150 nan 0.000 0.509 150 F N 0.648 120.519 119.950 -0.132 0.000 2.546 150 F HA 0.514 5.042 4.527 0.001 0.000 0.320 150 F C 1.175 176.934 175.800 -0.070 0.000 1.076 150 F CA -0.263 57.671 58.000 -0.110 0.000 0.928 150 F CB 2.298 41.242 39.000 -0.093 0.000 1.189 150 F HN 0.684 nan 8.300 nan 0.000 0.465 151 T N -2.076 112.552 114.554 0.123 0.000 2.788 151 T HA 0.201 4.551 4.350 0.000 0.000 0.287 151 T C 0.945 175.697 174.700 0.086 0.000 1.007 151 T CA -0.515 61.631 62.100 0.077 0.000 1.005 151 T CB 0.878 69.777 68.868 0.052 0.000 1.012 151 T HN 0.727 nan 8.240 nan 0.000 0.530 152 E N 0.369 120.599 120.200 0.049 0.000 2.118 152 E HA -0.167 4.184 4.350 0.000 0.000 0.195 152 E C 1.866 178.484 176.600 0.029 0.000 0.992 152 E CA 1.389 57.807 56.400 0.031 0.000 0.804 152 E CB -0.110 29.601 29.700 0.019 0.000 0.741 152 E HN 0.718 nan 8.360 nan 0.000 0.458 153 E N -0.774 119.449 120.200 0.039 0.000 2.472 153 E HA -0.029 4.321 4.350 0.000 0.000 0.200 153 E C 1.091 177.724 176.600 0.054 0.000 1.046 153 E CA 0.740 57.164 56.400 0.039 0.000 0.871 153 E CB 0.114 29.839 29.700 0.042 0.000 0.806 153 E HN 0.404 nan 8.360 nan 0.000 0.533 154 G N -0.693 108.157 108.800 0.084 0.000 2.157 154 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 154 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 154 G C 0.364 175.410 174.900 0.244 0.000 0.982 154 G CA -0.077 45.097 45.100 0.124 0.000 0.650 154 G HN 0.535 nan 8.290 nan 0.000 0.527 155 A N -0.088 122.834 122.820 0.170 0.000 2.340 155 A HA 0.757 5.077 4.320 0.000 0.000 0.268 155 A C 0.441 178.016 177.584 -0.016 0.000 1.100 155 A CA -0.231 51.873 52.037 0.112 0.000 0.803 155 A CB 0.438 19.486 19.000 0.081 0.000 1.043 155 A HN 0.741 nan 8.150 nan 0.000 0.488 156 I N 2.444 122.907 120.570 -0.179 0.000 2.342 156 I HA 0.253 4.423 4.170 0.000 0.000 0.291 156 I C 0.890 176.726 176.117 -0.470 0.000 1.010 156 I CA -0.131 60.774 61.300 -0.659 0.000 1.308 156 I CB 1.579 38.967 38.000 -1.020 0.000 1.400 156 I HN 0.552 nan 8.210 nan 0.000 0.488 157 V N 2.198 121.811 119.914 -0.502 0.000 3.432 157 V HA 0.646 4.767 4.120 0.000 0.000 0.298 157 V C 0.434 176.469 176.094 -0.099 0.000 1.464 157 V CA 0.168 62.385 62.300 -0.138 0.000 1.046 157 V CB 0.191 31.968 31.823 -0.077 0.000 0.887 157 V HN 0.780 nan 8.190 nan 0.000 0.441 158 G N -0.248 108.294 108.800 -0.429 0.000 2.623 158 G HA2 0.644 4.604 3.960 0.000 0.000 0.290 158 G HA3 0.644 4.604 3.960 0.000 0.000 0.290 158 G C -1.957 172.735 174.900 -0.346 0.000 1.437 158 G CA -0.177 44.816 45.100 -0.179 0.000 0.798 158 G HN 0.376 nan 8.290 nan 0.000 0.488 159 E N -0.565 119.588 120.200 -0.078 0.000 2.380 159 E HA 0.490 4.840 4.350 0.000 0.000 0.281 159 E C -1.716 174.878 176.600 -0.010 0.000 0.999 159 E CA -0.728 55.629 56.400 -0.071 0.000 0.800 159 E CB 2.234 31.988 29.700 0.091 0.000 1.228 159 E HN 0.449 nan 8.360 nan 0.000 0.436 160 I N 2.908 123.456 120.570 -0.036 0.000 2.436 160 I HA 0.428 4.598 4.170 0.000 0.000 0.289 160 I C -0.537 175.571 176.117 -0.015 0.000 1.010 160 I CA -0.552 60.727 61.300 -0.035 0.000 1.098 160 I CB 1.897 39.854 38.000 -0.073 0.000 1.266 160 I HN 0.571 nan 8.210 nan 0.000 0.434 161 S N 5.287 120.981 115.700 -0.010 0.000 2.588 161 S HA 0.703 5.174 4.470 0.000 0.000 0.275 161 S C -3.068 171.518 174.600 -0.023 0.000 1.130 161 S CA -1.717 56.486 58.200 0.005 0.000 0.855 161 S CB 2.115 65.344 63.200 0.047 0.000 1.116 161 S HN 0.164 nan 8.310 nan 0.000 0.472 162 P HA 0.264 nan 4.420 nan 0.000 0.271 162 P C -0.355 176.962 177.300 0.028 0.000 1.218 162 P CA -0.470 62.635 63.100 0.009 0.000 0.780 162 P CB 0.256 32.019 31.700 0.105 0.000 0.901 163 L N 4.716 125.955 121.223 0.026 0.000 2.499 163 L HA -0.013 4.327 4.340 0.000 0.000 0.281 163 L C -0.731 176.161 176.870 0.037 0.000 1.234 163 L CA -0.997 53.859 54.840 0.027 0.000 0.839 163 L CB -0.267 41.807 42.059 0.025 0.000 1.104 163 L HN 0.392 nan 8.230 nan 0.000 0.500 164 P HA -0.191 nan 4.420 nan 0.000 0.216 164 P C 1.340 178.658 177.300 0.029 0.000 1.150 164 P CA 1.590 64.707 63.100 0.028 0.000 0.843 164 P CB -0.020 31.692 31.700 0.020 0.000 0.787 165 S N -0.291 115.426 115.700 0.028 0.000 2.595 165 S HA -0.046 4.424 4.470 0.000 0.000 0.235 165 S C 1.071 175.692 174.600 0.035 0.000 0.974 165 S CA 0.026 58.243 58.200 0.027 0.000 0.942 165 S CB -1.485 61.729 63.200 0.023 0.000 0.766 165 S HN 0.115 nan 8.310 nan 0.000 0.536 166 L N -0.107 121.145 121.223 0.049 0.000 3.823 166 L HA -0.119 4.221 4.340 0.000 0.000 0.525 166 L C -1.794 175.116 176.870 0.066 0.000 1.247 166 L CA -0.389 54.492 54.840 0.068 0.000 0.776 166 L CB -1.780 40.312 42.059 0.054 0.000 1.443 166 L HN 0.267 nan 8.230 nan 0.000 0.831 167 P HA -0.031 nan 4.420 nan 0.000 0.229 167 P C 1.066 178.404 177.300 0.064 0.000 1.150 167 P CA 1.508 64.647 63.100 0.065 0.000 0.765 167 P CB 0.173 31.914 31.700 0.068 0.000 0.783 168 G N 0.965 109.807 108.800 0.070 0.000 2.981 168 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 168 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 168 G C -0.668 174.266 174.900 0.056 0.000 1.068 168 G CA -0.380 44.716 45.100 -0.007 0.000 0.806 168 G HN 0.624 nan 8.290 nan 0.000 0.568 169 H N -0.778 118.312 119.070 0.033 0.000 3.017 169 H HA 0.853 5.410 4.556 0.001 0.000 0.346 169 H C 0.066 175.422 175.328 0.046 0.000 1.286 169 H CA -0.292 55.776 56.048 0.032 0.000 1.120 169 H CB 1.567 31.344 29.762 0.025 0.000 1.860 169 H HN 1.212 nan 8.280 nan 0.000 0.542 170 T N -2.320 112.358 114.554 0.207 0.000 2.905 170 T HA 0.145 4.495 4.350 0.000 0.000 0.283 170 T C 0.958 175.794 174.700 0.226 0.000 1.031 170 T CA -0.502 61.703 62.100 0.175 0.000 1.002 170 T CB 1.405 70.356 68.868 0.138 0.000 1.200 170 T HN 0.658 nan 8.240 nan 0.000 0.560 171 Y N 1.058 121.422 120.300 0.108 0.000 2.102 171 Y HA -0.207 4.343 4.550 0.001 0.000 0.280 171 Y C 2.409 178.359 175.900 0.084 0.000 1.178 171 Y CA 2.387 60.541 58.100 0.090 0.000 1.146 171 Y CB -0.476 38.032 38.460 0.081 0.000 0.968 171 Y HN 0.690 nan 8.280 nan 0.000 0.504 172 E N 0.369 120.508 120.200 -0.103 0.000 2.085 172 E HA -0.204 4.147 4.350 0.000 0.000 0.194 172 E C 1.882 178.392 176.600 -0.150 0.000 0.994 172 E CA 1.511 57.791 56.400 -0.200 0.000 0.801 172 E CB -0.388 29.303 29.700 -0.015 0.000 0.743 172 E HN 0.653 nan 8.360 nan 0.000 0.453 173 D N 0.183 120.555 120.400 -0.048 0.000 2.097 173 D HA -0.112 4.529 4.640 0.000 0.000 0.195 173 D C 2.182 178.431 176.300 -0.086 0.000 0.989 173 D CA 0.805 54.785 54.000 -0.033 0.000 0.827 173 D CB -0.232 40.591 40.800 0.038 0.000 0.966 173 D HN 0.035 nan 8.370 nan 0.000 0.456 174 V N 1.503 121.362 119.914 -0.090 0.000 2.295 174 V HA -0.240 3.880 4.120 0.000 0.000 0.246 174 V C 2.528 178.546 176.094 -0.127 0.000 1.049 174 V CA 1.604 63.836 62.300 -0.114 0.000 1.024 174 V CB -0.504 31.287 31.823 -0.055 0.000 0.648 174 V HN 0.185 nan 8.190 nan 0.000 0.447 175 K N 0.323 120.588 120.400 -0.226 0.000 2.032 175 K HA -0.245 4.075 4.320 0.000 0.000 0.209 175 K C 2.023 178.662 176.600 0.064 0.000 1.048 175 K CA 1.997 58.229 56.287 -0.092 0.000 0.927 175 K CB -0.226 32.032 32.500 -0.403 0.000 0.712 175 K HN 0.457 nan 8.250 nan 0.000 0.441 176 N N 0.784 119.469 118.700 -0.026 0.000 2.166 176 N HA -0.150 4.590 4.740 0.000 0.000 0.186 176 N C 1.663 177.166 175.510 -0.013 0.000 1.019 176 N CA 1.416 54.473 53.050 0.011 0.000 0.856 176 N CB -0.429 38.047 38.487 -0.019 0.000 0.993 176 N HN 0.321 nan 8.380 nan 0.000 0.426 177 A N 0.645 123.429 122.820 -0.060 0.000 1.930 177 A HA -0.029 4.292 4.320 0.000 0.000 0.217 177 A C 2.489 179.996 177.584 -0.127 0.000 1.175 177 A CA 1.023 53.008 52.037 -0.086 0.000 0.627 177 A CB -0.667 18.270 19.000 -0.105 0.000 0.815 177 A HN 0.095 nan 8.150 nan 0.000 0.443 178 V N 0.019 119.828 119.914 -0.175 0.000 2.343 178 V HA -0.187 3.933 4.120 0.000 0.000 0.247 178 V C 2.815 178.628 176.094 -0.467 0.000 1.051 178 V CA 1.951 64.034 62.300 -0.361 0.000 1.036 178 V CB -1.418 30.110 31.823 -0.492 0.000 0.654 178 V HN 0.605 nan 8.190 nan 0.000 0.451 179 G N -0.359 108.286 108.800 -0.259 0.000 2.422 179 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 179 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 179 G C 1.668 176.543 174.900 -0.042 0.000 1.146 179 G CA 1.238 46.323 45.100 -0.024 0.000 0.769 179 G HN 0.382 nan 8.290 nan 0.000 0.547 180 V N 0.699 120.581 119.914 -0.053 0.000 2.307 180 V HA -0.125 3.996 4.120 0.000 0.000 0.245 180 V C 2.667 178.719 176.094 -0.071 0.000 1.045 180 V CA 1.672 63.942 62.300 -0.050 0.000 1.024 180 V CB -0.471 31.322 31.823 -0.049 0.000 0.651 180 V HN 0.375 nan 8.190 nan 0.000 0.449 181 L N 0.092 121.250 121.223 -0.109 0.000 2.012 181 L HA -0.160 4.180 4.340 0.000 0.000 0.210 181 L C 2.172 178.980 176.870 -0.104 0.000 1.073 181 L CA 1.965 56.741 54.840 -0.106 0.000 0.748 181 L CB -0.572 41.405 42.059 -0.138 0.000 0.891 181 L HN 0.237 nan 8.230 nan 0.000 0.431 182 I N -0.461 120.013 120.570 -0.160 0.000 2.226 182 I HA -0.224 3.946 4.170 0.000 0.000 0.245 182 I C 2.523 178.625 176.117 -0.024 0.000 1.100 182 I CA 1.263 62.488 61.300 -0.124 0.000 1.374 182 I CB -1.201 36.675 38.000 -0.207 0.000 1.057 182 I HN 0.445 nan 8.210 nan 0.000 0.413 183 G N 0.692 109.489 108.800 -0.004 0.000 2.476 183 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 183 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 183 G C 1.713 176.655 174.900 0.071 0.000 1.164 183 G CA 0.973 46.099 45.100 0.044 0.000 0.768 183 G HN 0.504 nan 8.290 nan 0.000 0.560 184 G N 0.734 109.553 108.800 0.032 0.000 2.418 184 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 184 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 184 G C 1.837 176.808 174.900 0.119 0.000 1.158 184 G CA 0.786 45.922 45.100 0.060 0.000 0.771 184 G HN 0.428 nan 8.290 nan 0.000 0.545 185 L N 0.030 121.288 121.223 0.059 0.000 2.046 185 L HA -0.053 4.287 4.340 0.000 0.000 0.208 185 L C 2.855 179.768 176.870 0.072 0.000 1.077 185 L CA 1.263 56.132 54.840 0.048 0.000 0.747 185 L CB -0.329 41.730 42.059 -0.000 0.000 0.896 185 L HN 0.286 nan 8.230 nan 0.000 0.432 186 E N -0.892 119.361 120.200 0.089 0.000 2.208 186 E HA -0.224 4.126 4.350 0.000 0.000 0.193 186 E C 1.888 178.566 176.600 0.130 0.000 0.988 186 E CA 0.621 57.074 56.400 0.089 0.000 0.828 186 E CB -0.143 29.608 29.700 0.086 0.000 0.763 186 E HN 0.590 nan 8.360 nan 0.000 0.478 187 W N 1.863 123.160 121.300 -0.006 0.000 2.392 187 W HA -0.082 4.578 4.660 -0.000 0.000 0.279 187 W C 0.638 177.153 176.519 -0.006 0.000 1.225 187 W CA 0.792 58.135 57.345 -0.004 0.000 1.233 187 W CB 0.087 29.544 29.460 -0.006 0.000 1.122 187 W HN -0.011 nan 8.180 nan 0.000 0.561 188 N N 0.194 118.895 118.700 0.000 0.000 2.268 188 N HA 0.092 4.832 4.740 0.000 0.000 0.204 188 N C 1.302 176.754 175.510 -0.096 0.000 1.124 188 N CA 1.154 54.143 53.050 -0.102 0.000 0.838 188 N CB -0.048 38.445 38.487 0.011 0.000 0.994 188 N HN 0.221 nan 8.380 nan 0.000 0.489 189 G N 0.702 109.452 108.800 -0.083 0.000 2.148 189 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 189 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 189 G C 0.001 174.883 174.900 -0.030 0.000 0.981 189 G CA -0.326 44.734 45.100 -0.067 0.000 0.670 189 G HN 0.293 nan 8.290 nan 0.000 0.528 190 N N 0.516 119.208 118.700 -0.012 0.000 2.508 190 N HA 0.351 5.091 4.740 0.000 0.000 0.264 190 N C -0.031 175.481 175.510 0.004 0.000 1.216 190 N CA 0.539 53.588 53.050 -0.003 0.000 0.943 190 N CB 0.778 39.265 38.487 0.001 0.000 1.113 190 N HN 0.125 nan 8.380 nan 0.000 0.447 191 T N 1.226 115.783 114.554 0.005 0.000 2.743 191 T HA 0.338 4.688 4.350 0.000 0.000 0.292 191 T C 0.020 174.727 174.700 0.011 0.000 0.972 191 T CA -0.499 61.607 62.100 0.011 0.000 0.967 191 T CB 0.674 69.549 68.868 0.011 0.000 0.926 191 T HN 0.068 nan 8.240 nan 0.000 0.459 192 V N 5.848 125.770 119.914 0.013 0.000 2.417 192 V HA 0.579 4.699 4.120 0.000 0.000 0.291 192 V C 0.243 176.344 176.094 0.012 0.000 1.024 192 V CA -1.028 61.273 62.300 0.001 0.000 0.861 192 V CB 1.327 33.138 31.823 -0.020 0.000 0.985 192 V HN 0.838 nan 8.190 nan 0.000 0.436 193 R N 3.745 124.251 120.500 0.011 0.000 2.778 193 R HA 0.919 5.259 4.340 0.000 0.000 0.277 193 R C -1.047 175.260 176.300 0.012 0.000 0.977 193 R CA -0.728 55.386 56.100 0.025 0.000 0.950 193 R CB 2.197 32.515 30.300 0.031 0.000 1.165 193 R HN 0.512 nan 8.270 nan 0.000 0.474 194 V N -0.839 119.092 119.914 0.029 0.000 2.815 194 V HA 0.548 4.668 4.120 0.000 0.000 0.314 194 V C 0.364 176.493 176.094 0.058 0.000 1.064 194 V CA -0.839 61.475 62.300 0.023 0.000 0.952 194 V CB 1.607 33.431 31.823 0.001 0.000 1.020 194 V HN 1.036 nan 8.190 nan 0.000 0.439 195 S N 2.019 117.758 115.700 0.065 0.000 2.576 195 S HA 0.141 4.611 4.470 0.000 0.000 0.272 195 S C 0.882 175.543 174.600 0.102 0.000 1.352 195 S CA 0.220 58.465 58.200 0.074 0.000 1.021 195 S CB 0.539 63.788 63.200 0.082 0.000 0.887 195 S HN 0.858 nan 8.310 nan 0.000 0.542 196 E N 1.847 122.099 120.200 0.086 0.000 2.085 196 E HA -0.176 4.174 4.350 0.000 0.000 0.194 196 E C 1.758 178.443 176.600 0.142 0.000 0.994 196 E CA 1.357 57.810 56.400 0.088 0.000 0.801 196 E CB -0.623 29.112 29.700 0.059 0.000 0.743 196 E HN 0.693 nan 8.360 nan 0.000 0.453 197 N N 0.893 119.719 118.700 0.211 0.000 2.104 197 N HA -0.112 4.628 4.740 0.000 0.000 0.190 197 N C 2.100 177.913 175.510 0.504 0.000 1.024 197 N CA 0.779 54.086 53.050 0.427 0.000 0.853 197 N CB -0.399 38.333 38.487 0.408 0.000 1.008 197 N HN 0.209 nan 8.380 nan 0.000 0.424 198 I N 0.930 121.704 120.570 0.340 0.000 2.226 198 I HA -0.281 3.889 4.170 0.000 0.000 0.245 198 I C 2.461 178.716 176.117 0.229 0.000 1.100 198 I CA 1.087 62.524 61.300 0.228 0.000 1.374 198 I CB -0.201 37.881 38.000 0.137 0.000 1.057 198 I HN 0.177 nan 8.210 nan 0.000 0.413 199 Q N 0.360 120.282 119.800 0.204 0.000 2.124 199 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 199 Q C 2.244 178.295 176.000 0.084 0.000 0.977 199 Q CA 1.549 57.467 55.803 0.192 0.000 0.850 199 Q CB 0.041 28.862 28.738 0.137 0.000 0.901 199 Q HN 0.204 nan 8.270 nan 0.000 0.429 200 R N -0.861 119.639 120.500 -0.001 0.000 2.075 200 R HA -0.051 4.289 4.340 0.000 0.000 0.226 200 R C 1.051 177.092 176.300 -0.430 0.000 1.114 200 R CA 1.664 57.590 56.100 -0.290 0.000 0.972 200 R CB -0.115 29.895 30.300 -0.483 0.000 0.869 200 R HN 0.252 nan 8.270 nan 0.000 0.437 201 F N -1.812 118.187 119.950 0.082 0.000 2.680 201 F HA 0.444 4.971 4.527 0.000 0.000 0.290 201 F C 1.717 177.560 175.800 0.072 0.000 1.114 201 F CA 0.397 58.395 58.000 -0.003 0.000 1.333 201 F CB 0.340 39.320 39.000 -0.033 0.000 1.091 201 F HN 0.139 nan 8.300 nan 0.000 0.606 202 A N -1.768 121.220 122.820 0.279 0.000 2.419 202 A HA 0.191 4.511 4.320 0.000 0.000 0.233 202 A C 0.261 178.122 177.584 0.460 0.000 1.217 202 A CA -0.252 51.974 52.037 0.315 0.000 0.944 202 A CB 0.065 19.061 19.000 -0.007 0.000 1.025 202 A HN 0.443 nan 8.150 nan 0.000 0.524 203 W N 0.000 121.388 121.300 0.147 0.000 2.388 203 W HA 0.000 4.660 4.660 0.000 0.000 0.303 203 W CA 0.000 57.391 57.345 0.077 0.000 1.226 203 W CB 0.000 29.482 29.460 0.037 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535