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 1bzs_1_A DATA FIRST_RESID 79 DATA SEQUENCE FMLTPGNPKW ERTNLTYRIR NYTPQLSEAE VERAIKDAFE LWSVASPLIF DATA SEQUENCE TRISQGEADI NIAFYQRDHG DNSPFDGPNG ILAHAFQPGQ GIGGDAHFDA DATA SEQUENCE EETWTNTSAN YNLFLVAAHE FGHSLGLAHS SDPGALMYPN YAFRETSNYS DATA SEQUENCE LPQDDIDGIQ AIYGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 79 F HA 0.000 nan 4.527 nan 0.000 0.279 79 F C 0.000 175.849 175.800 0.082 0.000 0.967 79 F CA 0.000 58.061 58.000 0.102 0.000 1.383 79 F CB 0.000 39.062 39.000 0.104 0.000 1.145 80 M N 3.731 123.497 119.600 0.278 0.000 2.324 80 M HA 0.612 5.092 4.480 -0.000 0.000 0.288 80 M C -2.112 174.319 176.300 0.218 0.000 1.097 80 M CA -0.627 54.754 55.300 0.135 0.000 0.928 80 M CB 2.093 34.735 32.600 0.070 0.000 1.648 80 M HN 0.754 nan 8.290 nan 0.000 0.460 81 L N 3.085 124.419 121.223 0.185 0.000 2.375 81 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 81 L C 0.432 177.331 176.870 0.048 0.000 1.107 81 L CA -0.668 54.247 54.840 0.125 0.000 0.806 81 L CB 1.220 43.345 42.059 0.110 0.000 1.146 81 L HN 0.690 nan 8.230 nan 0.000 0.447 82 T N 2.880 117.444 114.554 0.016 0.000 2.940 82 T HA 0.089 4.439 4.350 -0.000 0.000 0.309 82 T C -2.210 172.471 174.700 -0.031 0.000 1.056 82 T CA -0.582 61.505 62.100 -0.022 0.000 1.137 82 T CB 0.322 69.162 68.868 -0.047 0.000 0.976 82 T HN 0.366 nan 8.240 nan 0.000 0.547 83 P HA 0.174 nan 4.420 nan 0.000 0.264 83 P C 1.036 178.308 177.300 -0.046 0.000 1.183 83 P CA 0.986 64.064 63.100 -0.038 0.000 0.763 83 P CB 0.245 31.920 31.700 -0.042 0.000 0.807 84 G N 3.160 111.936 108.800 -0.040 0.000 2.217 84 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 84 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 84 G C 0.391 175.259 174.900 -0.053 0.000 0.990 84 G CA 0.138 45.210 45.100 -0.046 0.000 0.627 84 G HN 0.666 nan 8.290 nan 0.000 0.522 85 N N -0.170 118.499 118.700 -0.053 0.000 2.738 85 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 85 N C -2.189 173.265 175.510 -0.093 0.000 1.047 85 N CA 0.605 53.616 53.050 -0.064 0.000 0.707 85 N CB -0.742 37.713 38.487 -0.054 0.000 0.937 85 N HN 0.663 nan 8.380 nan 0.000 0.545 86 P HA 0.141 nan 4.420 nan 0.000 0.271 86 P C -0.635 176.558 177.300 -0.178 0.000 1.216 86 P CA 0.448 63.460 63.100 -0.147 0.000 0.771 86 P CB 1.093 32.699 31.700 -0.156 0.000 0.864 87 K N 1.298 121.580 120.400 -0.197 0.000 2.551 87 K HA 0.505 4.825 4.320 -0.000 0.000 0.269 87 K C -1.443 175.108 176.600 -0.082 0.000 0.949 87 K CA -0.814 55.389 56.287 -0.140 0.000 0.849 87 K CB 0.571 32.963 32.500 -0.180 0.000 1.411 87 K HN 0.185 nan 8.250 nan 0.000 0.432 88 W N 1.345 122.797 121.300 0.254 0.000 2.216 88 W HA 0.193 4.853 4.660 -0.000 0.000 0.326 88 W C 0.814 177.437 176.519 0.174 0.000 1.319 88 W CA 0.037 57.488 57.345 0.176 0.000 1.213 88 W CB 0.793 30.328 29.460 0.125 0.000 1.171 88 W HN 0.763 nan 8.180 nan 0.000 0.557 89 E N 1.690 122.082 120.200 0.320 0.000 2.463 89 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 89 E C -0.180 176.519 176.600 0.165 0.000 1.041 89 E CA 0.181 56.699 56.400 0.198 0.000 0.879 89 E CB 0.155 29.924 29.700 0.115 0.000 0.997 89 E HN 0.274 nan 8.360 nan 0.000 0.478 90 R N -1.381 119.230 120.500 0.185 0.000 2.686 90 R HA 0.308 4.648 4.340 -0.000 0.000 0.283 90 R C 0.669 176.964 176.300 -0.009 0.000 0.978 90 R CA 0.052 56.192 56.100 0.066 0.000 0.897 90 R CB 1.447 31.767 30.300 0.035 0.000 1.192 90 R HN 0.016 nan 8.270 nan 0.000 0.457 91 T N -2.668 111.837 114.554 -0.082 0.000 3.051 91 T HA -0.021 4.329 4.350 -0.000 0.000 0.255 91 T C 0.655 175.159 174.700 -0.327 0.000 1.085 91 T CA 0.307 62.289 62.100 -0.196 0.000 1.109 91 T CB 0.009 68.792 68.868 -0.142 0.000 0.921 91 T HN 0.560 nan 8.240 nan 0.000 0.488 92 N N 0.950 119.494 118.700 -0.259 0.000 2.439 92 N HA 0.458 5.198 4.740 -0.000 0.000 0.249 92 N C -1.153 174.160 175.510 -0.328 0.000 1.003 92 N CA -0.502 52.366 53.050 -0.303 0.000 0.942 92 N CB 0.484 38.853 38.487 -0.196 0.000 1.115 92 N HN 0.274 nan 8.380 nan 0.000 0.505 93 L N 2.066 123.016 121.223 -0.454 0.000 2.342 93 L HA 0.507 4.846 4.340 -0.000 0.000 0.271 93 L C 0.474 177.178 176.870 -0.276 0.000 1.008 93 L CA -0.919 53.664 54.840 -0.429 0.000 0.818 93 L CB 2.014 43.699 42.059 -0.623 0.000 1.296 93 L HN 0.502 nan 8.230 nan 0.000 0.427 94 T N -1.583 112.835 114.554 -0.226 0.000 2.945 94 T HA 0.689 5.039 4.350 -0.000 0.000 0.286 94 T C -0.792 173.855 174.700 -0.087 0.000 1.025 94 T CA -0.597 61.403 62.100 -0.165 0.000 1.039 94 T CB 1.656 70.435 68.868 -0.149 0.000 1.068 94 T HN 0.514 nan 8.240 nan 0.000 0.497 95 Y N -0.820 119.368 120.300 -0.187 0.000 2.588 95 Y HA 0.817 5.367 4.550 -0.000 0.000 0.343 95 Y C -0.766 175.114 175.900 -0.033 0.000 1.065 95 Y CA -1.565 56.460 58.100 -0.125 0.000 1.038 95 Y CB 1.801 40.133 38.460 -0.214 0.000 1.297 95 Y HN 0.973 nan 8.280 nan 0.000 0.467 96 R N 3.141 123.760 120.500 0.199 0.000 2.533 96 R HA 0.582 4.922 4.340 -0.000 0.000 0.288 96 R C -2.054 174.354 176.300 0.180 0.000 1.039 96 R CA -0.726 55.436 56.100 0.102 0.000 0.909 96 R CB 1.515 31.843 30.300 0.047 0.000 1.195 96 R HN 0.962 nan 8.270 nan 0.000 0.438 97 I N 5.988 126.641 120.570 0.140 0.000 2.291 97 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 97 I C 1.345 177.416 176.117 -0.076 0.000 1.064 97 I CA -0.294 61.023 61.300 0.028 0.000 1.269 97 I CB 1.175 39.170 38.000 -0.009 0.000 1.418 97 I HN 0.611 nan 8.210 nan 0.000 0.485 98 R N 3.849 124.319 120.500 -0.050 0.000 2.115 98 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 98 R C 0.237 176.497 176.300 -0.067 0.000 1.100 98 R CA 0.779 56.869 56.100 -0.016 0.000 0.980 98 R CB -0.207 30.130 30.300 0.061 0.000 0.875 98 R HN 0.732 nan 8.270 nan 0.000 0.445 99 N N -1.637 116.949 118.700 -0.190 0.000 3.243 99 N HA 0.168 4.908 4.740 -0.000 0.000 0.280 99 N C -1.232 174.021 175.510 -0.429 0.000 1.545 99 N CA -0.769 52.181 53.050 -0.167 0.000 0.854 99 N CB 0.602 39.109 38.487 0.034 0.000 1.612 99 N HN -0.159 nan 8.380 nan 0.000 0.577 100 Y N -1.745 118.550 120.300 -0.008 0.000 2.790 100 Y HA 0.700 5.250 4.550 -0.000 0.000 0.323 100 Y C 0.077 175.600 175.900 -0.627 0.000 1.230 100 Y CA -0.849 57.096 58.100 -0.259 0.000 1.121 100 Y CB 1.845 40.210 38.460 -0.158 0.000 1.328 100 Y HN 0.622 nan 8.280 nan 0.000 0.514 101 T N 2.634 116.804 114.554 -0.640 0.000 2.824 101 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 101 T C -2.020 172.556 174.700 -0.207 0.000 0.993 101 T CA -2.371 59.381 62.100 -0.579 0.000 0.967 101 T CB 1.153 69.500 68.868 -0.869 0.000 0.960 101 T HN 0.413 nan 8.240 nan 0.000 0.441 102 P HA -0.120 nan 4.420 nan 0.000 0.221 102 P C 1.107 178.387 177.300 -0.033 0.000 1.145 102 P CA 0.907 63.978 63.100 -0.049 0.000 0.795 102 P CB 0.316 32.004 31.700 -0.021 0.000 0.775 103 Q N -0.499 119.292 119.800 -0.015 0.000 2.226 103 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 103 Q C 1.257 177.265 176.000 0.014 0.000 0.975 103 Q CA 0.868 56.682 55.803 0.019 0.000 0.866 103 Q CB -0.191 28.598 28.738 0.085 0.000 0.915 103 Q HN 0.403 nan 8.270 nan 0.000 0.440 104 L N -0.443 120.774 121.223 -0.009 0.000 2.303 104 L HA 0.320 4.660 4.340 -0.000 0.000 0.256 104 L C 0.215 177.063 176.870 -0.037 0.000 1.034 104 L CA -0.960 53.877 54.840 -0.006 0.000 0.832 104 L CB 1.922 43.992 42.059 0.018 0.000 1.403 104 L HN -0.100 nan 8.230 nan 0.000 0.419 105 S N -1.307 114.372 115.700 -0.035 0.000 2.624 105 S HA 0.194 4.664 4.470 -0.000 0.000 0.263 105 S C 0.632 175.176 174.600 -0.093 0.000 1.287 105 S CA -0.460 57.698 58.200 -0.071 0.000 0.990 105 S CB 1.055 64.221 63.200 -0.055 0.000 0.950 105 S HN 0.698 nan 8.310 nan 0.000 0.561 106 E N 0.749 120.823 120.200 -0.210 0.000 2.106 106 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 106 E C 2.331 178.894 176.600 -0.063 0.000 0.984 106 E CA 1.140 57.330 56.400 -0.350 0.000 0.806 106 E CB -0.466 28.802 29.700 -0.720 0.000 0.750 106 E HN 0.793 nan 8.360 nan 0.000 0.458 107 A N 1.427 124.215 122.820 -0.053 0.000 1.933 107 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 107 A C 1.901 179.511 177.584 0.044 0.000 1.175 107 A CA 1.496 53.540 52.037 0.011 0.000 0.628 107 A CB -0.378 18.618 19.000 -0.006 0.000 0.814 107 A HN 0.161 nan 8.150 nan 0.000 0.444 108 E N -0.518 119.699 120.200 0.029 0.000 2.106 108 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 108 E C 1.958 178.601 176.600 0.072 0.000 0.984 108 E CA 1.200 57.625 56.400 0.042 0.000 0.806 108 E CB -0.212 29.506 29.700 0.029 0.000 0.750 108 E HN 0.393 nan 8.360 nan 0.000 0.458 109 V N 1.382 121.355 119.914 0.098 0.000 2.307 109 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 109 V C 1.953 178.140 176.094 0.154 0.000 1.045 109 V CA 1.911 64.288 62.300 0.129 0.000 1.024 109 V CB -0.408 31.556 31.823 0.235 0.000 0.651 109 V HN 0.229 nan 8.190 nan 0.000 0.449 110 E N -0.136 120.189 120.200 0.210 0.000 2.077 110 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 110 E C 2.381 179.090 176.600 0.181 0.000 0.989 110 E CA 1.302 57.836 56.400 0.223 0.000 0.800 110 E CB -0.193 29.642 29.700 0.225 0.000 0.746 110 E HN 0.310 nan 8.360 nan 0.000 0.452 111 R N 1.230 121.807 120.500 0.129 0.000 2.075 111 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 111 R C 1.971 178.335 176.300 0.107 0.000 1.126 111 R CA 1.650 57.811 56.100 0.101 0.000 0.963 111 R CB -0.744 29.588 30.300 0.053 0.000 0.858 111 R HN 0.145 nan 8.270 nan 0.000 0.435 112 A N 0.886 123.771 122.820 0.109 0.000 1.902 112 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 112 A C 2.041 179.747 177.584 0.203 0.000 1.181 112 A CA 1.575 53.715 52.037 0.172 0.000 0.623 112 A CB -0.507 18.572 19.000 0.132 0.000 0.818 112 A HN 0.293 nan 8.150 nan 0.000 0.443 113 I N 0.062 120.702 120.570 0.118 0.000 2.202 113 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 113 I C 2.361 178.580 176.117 0.171 0.000 1.091 113 I CA 1.883 63.244 61.300 0.102 0.000 1.368 113 I CB -1.283 36.779 38.000 0.103 0.000 1.058 113 I HN 0.467 nan 8.210 nan 0.000 0.410 114 K N 1.057 121.600 120.400 0.237 0.000 2.009 114 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 114 K C 1.634 178.399 176.600 0.275 0.000 1.049 114 K CA 2.157 58.619 56.287 0.291 0.000 0.929 114 K CB -0.046 32.610 32.500 0.261 0.000 0.714 114 K HN 0.174 nan 8.250 nan 0.000 0.440 115 D N 0.193 120.740 120.400 0.245 0.000 2.178 115 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 115 D C 1.726 178.322 176.300 0.493 0.000 0.974 115 D CA 1.179 55.343 54.000 0.273 0.000 0.841 115 D CB -0.158 40.665 40.800 0.038 0.000 0.953 115 D HN 0.396 nan 8.370 nan 0.000 0.478 116 A N 0.162 123.260 122.820 0.465 0.000 1.873 116 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 116 A C 1.953 179.703 177.584 0.275 0.000 1.186 116 A CA 0.895 53.075 52.037 0.237 0.000 0.616 116 A CB -0.887 18.104 19.000 -0.016 0.000 0.823 116 A HN 0.118 nan 8.150 nan 0.000 0.442 117 F N 0.000 120.059 119.950 0.181 0.000 2.134 117 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 117 F C 2.321 178.192 175.800 0.119 0.000 1.097 117 F CA 1.642 59.542 58.000 -0.168 0.000 1.264 117 F CB -0.562 38.014 39.000 -0.705 0.000 1.001 117 F HN 0.329 nan 8.300 nan 0.000 0.479 118 E N 0.607 121.029 120.200 0.369 0.000 2.160 118 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 118 E C 2.123 178.867 176.600 0.242 0.000 0.991 118 E CA 1.092 57.677 56.400 0.308 0.000 0.810 118 E CB -0.463 29.379 29.700 0.237 0.000 0.742 118 E HN 0.415 nan 8.360 nan 0.000 0.466 119 L N -1.031 120.304 121.223 0.186 0.000 2.012 119 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 119 L C 2.156 178.978 176.870 -0.080 0.000 1.073 119 L CA 1.694 56.528 54.840 -0.010 0.000 0.748 119 L CB -0.515 41.423 42.059 -0.202 0.000 0.891 119 L HN 0.325 nan 8.230 nan 0.000 0.431 120 W N -1.307 120.116 121.300 0.207 0.000 2.453 120 W HA -0.085 4.575 4.660 0.000 0.000 0.289 120 W C 2.979 179.641 176.519 0.239 0.000 1.215 120 W CA 0.828 58.304 57.345 0.219 0.000 1.297 120 W CB -0.497 29.120 29.460 0.261 0.000 1.113 120 W HN -0.025 nan 8.180 nan 0.000 0.551 121 S N 0.703 116.715 115.700 0.520 0.000 2.368 121 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 121 S C 1.886 176.598 174.600 0.188 0.000 1.030 121 S CA 1.828 60.240 58.200 0.353 0.000 0.999 121 S CB -0.673 62.759 63.200 0.386 0.000 0.844 121 S HN 0.127 nan 8.310 nan 0.000 0.459 122 V N -0.849 119.160 119.914 0.159 0.000 3.444 122 V HA 0.433 4.553 4.120 -0.000 0.000 0.271 122 V C 1.323 177.461 176.094 0.073 0.000 1.188 122 V CA 1.133 63.487 62.300 0.091 0.000 1.168 122 V CB -0.701 31.161 31.823 0.065 0.000 0.810 122 V HN 0.464 nan 8.190 nan 0.000 0.500 123 A N 0.002 122.885 122.820 0.105 0.000 2.589 123 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 123 A C 0.743 178.406 177.584 0.132 0.000 1.187 123 A CA 0.481 52.575 52.037 0.095 0.000 0.957 123 A CB 0.072 19.116 19.000 0.073 0.000 1.175 123 A HN 0.915 nan 8.150 nan 0.000 0.532 124 S N -1.370 114.408 115.700 0.129 0.000 2.727 124 S HA 0.627 5.097 4.470 -0.000 0.000 0.278 124 S C -2.872 171.756 174.600 0.047 0.000 1.186 124 S CA -0.414 57.856 58.200 0.118 0.000 0.836 124 S CB 1.099 64.391 63.200 0.153 0.000 1.186 124 S HN -0.062 nan 8.310 nan 0.000 0.499 125 P HA 0.347 nan 4.420 nan 0.000 0.262 125 P C -0.199 177.015 177.300 -0.143 0.000 1.304 125 P CA -0.135 62.942 63.100 -0.039 0.000 0.859 125 P CB -0.130 31.567 31.700 -0.005 0.000 1.310 126 L N 0.732 121.818 121.223 -0.230 0.000 2.426 126 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 126 L C 0.695 177.233 176.870 -0.552 0.000 1.169 126 L CA -0.033 54.516 54.840 -0.486 0.000 0.836 126 L CB 0.235 41.911 42.059 -0.638 0.000 1.112 126 L HN -0.142 nan 8.230 nan 0.000 0.465 127 I N 2.543 122.688 120.570 -0.708 0.000 2.466 127 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 127 I C -0.915 174.747 176.117 -0.758 0.000 1.026 127 I CA -0.297 60.685 61.300 -0.529 0.000 1.078 127 I CB 1.751 39.587 38.000 -0.273 0.000 1.249 127 I HN 0.284 nan 8.210 nan 0.000 0.429 128 F N 3.325 123.170 119.950 -0.175 0.000 2.444 128 F HA 0.518 5.045 4.527 -0.000 0.000 0.342 128 F C 0.349 176.070 175.800 -0.132 0.000 1.121 128 F CA -0.602 57.243 58.000 -0.258 0.000 0.997 128 F CB 1.979 40.673 39.000 -0.510 0.000 1.130 128 F HN 0.215 nan 8.300 nan 0.000 0.454 129 T N 3.440 117.971 114.554 -0.038 0.000 2.812 129 T HA 0.357 4.707 4.350 -0.000 0.000 0.282 129 T C -0.363 174.092 174.700 -0.408 0.000 0.990 129 T CA -0.768 61.244 62.100 -0.148 0.000 0.960 129 T CB 1.306 70.087 68.868 -0.145 0.000 0.948 129 T HN 0.522 nan 8.240 nan 0.000 0.438 130 R N 3.708 123.854 120.500 -0.589 0.000 2.390 130 R HA 0.606 4.946 4.340 -0.000 0.000 0.291 130 R C -0.247 175.799 176.300 -0.424 0.000 1.070 130 R CA -0.496 55.047 56.100 -0.927 0.000 1.014 130 R CB 0.325 30.138 30.300 -0.811 0.000 1.007 130 R HN 0.760 nan 8.270 nan 0.000 0.466 131 I N 0.660 121.020 120.570 -0.350 0.000 2.646 131 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 131 I C 0.024 176.074 176.117 -0.112 0.000 1.036 131 I CA -0.755 60.441 61.300 -0.174 0.000 1.074 131 I CB 2.695 40.619 38.000 -0.126 0.000 1.258 131 I HN 0.510 nan 8.210 nan 0.000 0.430 132 S N 2.204 117.870 115.700 -0.056 0.000 2.458 132 S HA 0.156 4.626 4.470 -0.000 0.000 0.223 132 S C 0.492 175.099 174.600 0.011 0.000 1.019 132 S CA 0.329 58.524 58.200 -0.009 0.000 0.937 132 S CB -0.157 63.046 63.200 0.005 0.000 0.788 132 S HN 0.673 nan 8.310 nan 0.000 0.511 133 Q N -1.099 118.702 119.800 0.001 0.000 2.565 133 Q HA 0.581 4.921 4.340 -0.000 0.000 0.294 133 Q C 0.046 176.049 176.000 0.005 0.000 1.005 133 Q CA -0.126 55.686 55.803 0.014 0.000 0.771 133 Q CB 1.514 30.262 28.738 0.018 0.000 1.486 133 Q HN 0.357 nan 8.270 nan 0.000 0.422 134 G N 0.941 109.750 108.800 0.015 0.000 2.660 134 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.247 134 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.247 134 G C -1.183 173.728 174.900 0.018 0.000 1.328 134 G CA -0.755 44.352 45.100 0.012 0.000 0.884 134 G HN 0.383 nan 8.290 nan 0.000 0.531 135 E N 0.582 120.790 120.200 0.014 0.000 2.130 135 E HA 0.601 4.951 4.350 -0.000 0.000 0.284 135 E C 0.656 177.262 176.600 0.011 0.000 1.018 135 E CA 0.459 56.873 56.400 0.023 0.000 0.817 135 E CB 1.138 30.852 29.700 0.024 0.000 1.078 135 E HN 1.110 nan 8.360 nan 0.000 0.396 136 A N 3.006 125.839 122.820 0.021 0.000 2.322 136 A HA 0.359 4.679 4.320 -0.000 0.000 0.327 136 A C 0.664 178.261 177.584 0.021 0.000 1.134 136 A CA -0.614 51.424 52.037 0.000 0.000 0.831 136 A CB 0.827 19.830 19.000 0.005 0.000 1.288 136 A HN 0.418 nan 8.150 nan 0.000 0.472 137 D N -0.036 120.343 120.400 -0.036 0.000 2.117 137 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 137 D C 0.149 176.481 176.300 0.053 0.000 0.982 137 D CA 1.708 55.680 54.000 -0.047 0.000 0.828 137 D CB 0.070 40.652 40.800 -0.363 0.000 0.967 137 D HN 0.480 nan 8.370 nan 0.000 0.464 138 I N 1.911 122.503 120.570 0.038 0.000 2.390 138 I HA 0.128 4.298 4.170 -0.000 0.000 0.283 138 I C -0.219 176.017 176.117 0.197 0.000 1.016 138 I CA -0.567 60.822 61.300 0.148 0.000 1.151 138 I CB 1.266 39.340 38.000 0.123 0.000 1.293 138 I HN -0.257 nan 8.210 nan 0.000 0.458 139 N N 7.019 125.842 118.700 0.205 0.000 2.518 139 N HA 0.550 5.290 4.740 -0.000 0.000 0.283 139 N C -0.721 174.943 175.510 0.257 0.000 1.119 139 N CA -0.137 53.042 53.050 0.216 0.000 0.983 139 N CB 2.249 40.869 38.487 0.222 0.000 1.139 139 N HN 0.414 nan 8.380 nan 0.000 0.465 140 I N 1.323 122.031 120.570 0.230 0.000 2.466 140 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 140 I C -0.387 175.755 176.117 0.042 0.000 1.026 140 I CA -0.449 60.977 61.300 0.209 0.000 1.078 140 I CB 1.848 39.975 38.000 0.212 0.000 1.249 140 I HN 0.468 nan 8.210 nan 0.000 0.429 141 A N 5.091 127.879 122.820 -0.054 0.000 2.612 141 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 141 A C -1.763 175.440 177.584 -0.634 0.000 1.075 141 A CA -0.471 51.336 52.037 -0.382 0.000 0.680 141 A CB 0.993 19.636 19.000 -0.595 0.000 1.279 141 A HN 0.419 nan 8.150 nan 0.000 0.411 142 F N 1.339 120.982 119.950 -0.511 0.000 2.385 142 F HA 0.671 5.198 4.527 -0.000 0.000 0.360 142 F C -0.600 174.984 175.800 -0.360 0.000 1.122 142 F CA 0.138 57.950 58.000 -0.313 0.000 1.090 142 F CB 1.151 40.043 39.000 -0.180 0.000 1.150 142 F HN 0.454 nan 8.300 nan 0.000 0.472 143 Y N 0.742 121.125 120.300 0.138 0.000 2.576 143 Y HA 0.482 5.032 4.550 0.000 0.000 0.346 143 Y C -0.405 175.599 175.900 0.173 0.000 1.018 143 Y CA -1.574 56.569 58.100 0.072 0.000 1.050 143 Y CB 1.805 40.134 38.460 -0.218 0.000 1.280 143 Y HN 0.445 nan 8.280 nan 0.000 0.474 144 Q N 2.356 122.389 119.800 0.389 0.000 2.309 144 Q HA 0.530 4.870 4.340 -0.000 0.000 0.264 144 Q C -0.062 176.158 176.000 0.366 0.000 1.008 144 Q CA -0.606 55.394 55.803 0.329 0.000 0.853 144 Q CB 1.057 29.930 28.738 0.226 0.000 1.314 144 Q HN 0.673 nan 8.270 nan 0.000 0.448 145 R N 1.207 121.931 120.500 0.373 0.000 3.614 145 R HA -0.235 4.105 4.340 -0.000 0.000 0.542 145 R C -0.640 175.845 176.300 0.309 0.000 0.241 145 R CA 1.845 58.126 56.100 0.301 0.000 1.684 145 R CB -2.136 28.271 30.300 0.178 0.000 0.889 145 R HN 0.841 nan 8.270 nan 0.000 0.611 146 D N 3.162 123.649 120.400 0.145 0.000 2.425 146 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 146 D C 0.949 177.272 176.300 0.038 0.000 1.147 146 D CA 0.604 54.611 54.000 0.012 0.000 0.879 146 D CB 0.125 40.915 40.800 -0.016 0.000 1.179 146 D HN 0.557 nan 8.370 nan 0.000 0.456 147 H N 0.424 119.426 119.070 -0.113 0.000 3.038 147 H HA 0.316 4.872 4.556 -0.000 0.000 0.238 147 H C 0.888 176.041 175.328 -0.292 0.000 1.246 147 H CA -0.209 55.676 56.048 -0.271 0.000 0.966 147 H CB -0.106 29.410 29.762 -0.409 0.000 2.394 147 H HN 0.588 nan 8.280 nan 0.000 0.633 148 G N 2.659 111.298 108.800 -0.268 0.000 2.143 148 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.249 148 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.249 148 G C 0.262 175.066 174.900 -0.160 0.000 0.981 148 G CA 0.695 45.681 45.100 -0.189 0.000 0.665 148 G HN 0.634 nan 8.290 nan 0.000 0.528 149 D N -1.150 119.119 120.400 -0.218 0.000 2.527 149 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 149 D C 0.791 177.047 176.300 -0.073 0.000 1.217 149 D CA -0.045 53.910 54.000 -0.074 0.000 0.819 149 D CB -0.433 40.451 40.800 0.139 0.000 1.061 149 D HN 0.230 nan 8.370 nan 0.000 0.515 150 N N -0.595 118.017 118.700 -0.146 0.000 2.782 150 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 150 N C -1.112 174.322 175.510 -0.127 0.000 1.101 150 N CA 1.000 53.982 53.050 -0.114 0.000 0.764 150 N CB -1.521 36.926 38.487 -0.067 0.000 1.122 150 N HN 0.142 nan 8.380 nan 0.000 0.561 151 S N 0.145 115.733 115.700 -0.187 0.000 2.235 151 S HA 0.271 4.741 4.470 -0.000 0.000 0.152 151 S C -2.644 171.857 174.600 -0.166 0.000 1.649 151 S CA -0.721 57.369 58.200 -0.183 0.000 1.277 151 S CB 1.662 64.651 63.200 -0.353 0.000 1.299 151 S HN 0.168 nan 8.310 nan 0.000 0.388 152 P HA 0.139 nan 4.420 nan 0.000 0.268 152 P C -0.282 177.063 177.300 0.075 0.000 1.205 152 P CA -0.227 62.834 63.100 -0.064 0.000 0.771 152 P CB 0.385 32.077 31.700 -0.013 0.000 0.858 153 F N 2.039 122.185 119.950 0.328 0.000 2.426 153 F HA 0.097 4.624 4.527 -0.000 0.000 0.309 153 F C 1.658 177.534 175.800 0.127 0.000 1.246 153 F CA 0.293 58.419 58.000 0.209 0.000 1.229 153 F CB 0.053 39.148 39.000 0.159 0.000 1.255 153 F HN 0.349 nan 8.300 nan 0.000 0.558 154 D N -1.169 119.428 120.400 0.329 0.000 2.599 154 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 154 D C 0.596 176.962 176.300 0.109 0.000 1.313 154 D CA 0.310 54.414 54.000 0.172 0.000 0.815 154 D CB 0.016 40.895 40.800 0.132 0.000 1.077 154 D HN 0.771 nan 8.370 nan 0.000 0.492 155 G N 0.851 109.715 108.800 0.107 0.000 2.725 155 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 155 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 155 G C -2.676 172.222 174.900 -0.003 0.000 1.357 155 G CA -0.863 44.269 45.100 0.052 0.000 0.866 155 G HN 0.208 nan 8.290 nan 0.000 0.548 156 P HA 0.141 nan 4.420 nan 0.000 0.264 156 P C 0.649 177.923 177.300 -0.043 0.000 1.183 156 P CA 0.903 63.976 63.100 -0.046 0.000 0.763 156 P CB 0.246 31.930 31.700 -0.027 0.000 0.807 157 N N 0.712 119.370 118.700 -0.070 0.000 4.875 157 N HA -0.241 4.499 4.740 -0.000 0.000 0.299 157 N C 0.816 176.259 175.510 -0.112 0.000 0.905 157 N CA 1.605 54.618 53.050 -0.063 0.000 1.035 157 N CB -1.532 36.976 38.487 0.035 0.000 0.829 157 N HN 0.818 nan 8.380 nan 0.000 0.545 158 G N -0.117 108.640 108.800 -0.070 0.000 2.556 158 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.283 158 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.283 158 G C -0.133 174.712 174.900 -0.092 0.000 1.177 158 G CA 0.399 45.471 45.100 -0.046 0.000 0.978 158 G HN 0.777 nan 8.290 nan 0.000 0.554 159 I N 2.363 122.923 120.570 -0.017 0.000 2.598 159 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 159 I C 1.819 177.862 176.117 -0.124 0.000 1.140 159 I CA 0.412 61.721 61.300 0.016 0.000 1.420 159 I CB 0.487 38.607 38.000 0.201 0.000 1.387 159 I HN 0.485 nan 8.210 nan 0.000 0.553 160 L N 5.172 126.270 121.223 -0.209 0.000 2.357 160 L HA 0.372 4.712 4.340 -0.000 0.000 0.211 160 L C 0.818 177.545 176.870 -0.237 0.000 1.075 160 L CA 0.341 54.978 54.840 -0.338 0.000 0.830 160 L CB -0.104 41.691 42.059 -0.440 0.000 0.996 160 L HN 0.781 nan 8.230 nan 0.000 0.467 161 A N -0.899 121.833 122.820 -0.146 0.000 2.515 161 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 161 A C -1.568 176.045 177.584 0.047 0.000 1.065 161 A CA -0.578 51.319 52.037 -0.234 0.000 0.641 161 A CB 0.979 19.637 19.000 -0.570 0.000 1.306 161 A HN 0.319 nan 8.150 nan 0.000 0.441 162 H N -1.432 117.660 119.070 0.036 0.000 3.042 162 H HA 0.855 5.410 4.556 -0.000 0.000 0.346 162 H C -0.774 174.439 175.328 -0.192 0.000 1.294 162 H CA -0.573 55.435 56.048 -0.066 0.000 1.141 162 H CB 1.466 31.171 29.762 -0.095 0.000 1.872 162 H HN 1.755 nan 8.280 nan 0.000 0.541 163 A N 1.378 124.148 122.820 -0.084 0.000 2.556 163 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 163 A C -1.961 175.445 177.584 -0.296 0.000 1.091 163 A CA -0.767 51.226 52.037 -0.074 0.000 0.704 163 A CB 1.665 20.705 19.000 0.067 0.000 1.300 163 A HN 0.387 nan 8.150 nan 0.000 0.406 164 F N 1.094 121.014 119.950 -0.051 0.000 2.422 164 F HA 0.460 4.987 4.527 -0.000 0.000 0.333 164 F C 1.155 176.928 175.800 -0.045 0.000 1.095 164 F CA -0.311 57.644 58.000 -0.075 0.000 1.038 164 F CB 1.615 40.576 39.000 -0.064 0.000 1.156 164 F HN 0.745 nan 8.300 nan 0.000 0.483 165 Q N 2.352 122.178 119.800 0.044 0.000 2.479 165 Q HA 0.228 4.568 4.340 -0.000 0.000 0.267 165 Q C -2.640 173.292 176.000 -0.113 0.000 1.071 165 Q CA -1.716 54.065 55.803 -0.036 0.000 0.935 165 Q CB -0.290 28.395 28.738 -0.088 0.000 1.295 165 Q HN 0.276 nan 8.270 nan 0.000 0.476 166 P HA 0.094 nan 4.420 nan 0.000 0.263 166 P C -0.388 176.472 177.300 -0.733 0.000 1.175 166 P CA 1.098 63.642 63.100 -0.927 0.000 0.761 166 P CB 0.413 31.434 31.700 -1.131 0.000 0.794 167 G N 1.368 109.645 108.800 -0.873 0.000 2.320 167 G HA2 0.111 4.071 3.960 -0.000 0.000 0.297 167 G HA3 0.111 4.071 3.960 -0.000 0.000 0.297 167 G C -1.600 173.206 174.900 -0.157 0.000 1.344 167 G CA -0.798 44.067 45.100 -0.392 0.000 0.851 167 G HN 0.407 nan 8.290 nan 0.000 0.567 168 Q N -0.409 119.362 119.800 -0.049 0.000 2.443 168 Q HA 0.456 4.796 4.340 -0.000 0.000 0.232 168 Q C 1.439 177.456 176.000 0.027 0.000 1.026 168 Q CA 0.788 56.613 55.803 0.037 0.000 0.924 168 Q CB 0.915 29.666 28.738 0.021 0.000 1.256 168 Q HN 1.976 nan 8.270 nan 0.000 0.519 169 G N 1.080 109.909 108.800 0.048 0.000 2.634 169 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.318 169 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.318 169 G C 0.689 175.588 174.900 -0.002 0.000 1.207 169 G CA 0.631 45.741 45.100 0.017 0.000 0.987 169 G HN 0.663 nan 8.290 nan 0.000 0.547 170 I N 3.829 124.338 120.570 -0.103 0.000 2.700 170 I HA 0.235 4.405 4.170 -0.000 0.000 0.261 170 I C 2.149 178.156 176.117 -0.184 0.000 1.219 170 I CA 1.497 62.638 61.300 -0.265 0.000 1.463 170 I CB -0.866 36.784 38.000 -0.584 0.000 1.092 170 I HN 0.896 nan 8.210 nan 0.000 0.452 171 G N -0.041 108.734 108.800 -0.042 0.000 2.265 171 G HA2 0.312 4.272 3.960 -0.000 0.000 0.240 171 G HA3 0.312 4.272 3.960 -0.000 0.000 0.240 171 G C 1.143 176.185 174.900 0.236 0.000 1.270 171 G CA 0.131 45.260 45.100 0.048 0.000 0.901 171 G HN 0.893 nan 8.290 nan 0.000 0.507 172 G N 2.228 111.212 108.800 0.308 0.000 2.267 172 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 172 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 172 G C 0.327 175.458 174.900 0.384 0.000 0.998 172 G CA 0.516 45.929 45.100 0.522 0.000 0.620 172 G HN 0.837 nan 8.290 nan 0.000 0.529 173 D N 1.208 121.779 120.400 0.286 0.000 2.443 173 D HA 0.554 5.194 4.640 -0.000 0.000 0.239 173 D C 0.523 176.925 176.300 0.170 0.000 1.136 173 D CA 1.162 55.282 54.000 0.199 0.000 0.879 173 D CB 1.238 42.077 40.800 0.065 0.000 1.195 173 D HN 0.877 nan 8.370 nan 0.000 0.443 174 A N 2.718 125.626 122.820 0.148 0.000 2.319 174 A HA 0.491 4.811 4.320 -0.000 0.000 0.310 174 A C -0.965 176.639 177.584 0.034 0.000 1.152 174 A CA -0.651 51.422 52.037 0.059 0.000 0.783 174 A CB 0.532 19.687 19.000 0.259 0.000 1.184 174 A HN 0.677 nan 8.150 nan 0.000 0.474 175 H N 0.863 119.896 119.070 -0.062 0.000 2.495 175 H HA 0.592 5.148 4.556 -0.000 0.000 0.348 175 H C -1.484 173.569 175.328 -0.459 0.000 1.113 175 H CA -0.490 55.514 56.048 -0.073 0.000 1.195 175 H CB 1.784 31.670 29.762 0.206 0.000 1.521 175 H HN 0.577 nan 8.280 nan 0.000 0.509 176 F N 0.801 120.566 119.950 -0.308 0.000 2.495 176 F HA 0.106 4.633 4.527 -0.000 0.000 0.327 176 F C 0.393 175.874 175.800 -0.532 0.000 1.103 176 F CA -1.066 56.614 58.000 -0.534 0.000 0.949 176 F CB 1.264 39.608 39.000 -1.093 0.000 1.142 176 F HN 0.516 nan 8.300 nan 0.000 0.457 177 D N 2.321 122.307 120.400 -0.690 0.000 2.363 177 D HA 0.139 4.779 4.640 -0.000 0.000 0.263 177 D C 0.985 177.378 176.300 0.156 0.000 1.258 177 D CA 0.289 53.847 54.000 -0.737 0.000 0.907 177 D CB 1.385 41.682 40.800 -0.838 0.000 1.107 177 D HN 0.697 nan 8.370 nan 0.000 0.495 178 A N 4.368 127.318 122.820 0.216 0.000 2.125 178 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 178 A C 1.675 179.394 177.584 0.225 0.000 1.156 178 A CA 0.997 53.244 52.037 0.350 0.000 0.671 178 A CB -0.170 18.993 19.000 0.272 0.000 0.794 178 A HN 0.700 nan 8.150 nan 0.000 0.459 179 E N 0.233 120.496 120.200 0.105 0.000 2.502 179 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 179 E C -0.162 176.393 176.600 -0.075 0.000 1.062 179 E CA -0.105 56.312 56.400 0.028 0.000 0.867 179 E CB 0.182 29.898 29.700 0.028 0.000 0.888 179 E HN 0.567 nan 8.360 nan 0.000 0.510 180 E N 0.861 120.945 120.200 -0.192 0.000 2.345 180 E HA 0.130 4.480 4.350 -0.000 0.000 0.259 180 E C -0.185 176.125 176.600 -0.483 0.000 1.117 180 E CA -0.042 56.066 56.400 -0.486 0.000 0.913 180 E CB 0.918 29.932 29.700 -1.143 0.000 1.057 180 E HN -0.191 nan 8.360 nan 0.000 0.432 181 T N 1.908 116.227 114.554 -0.391 0.000 2.747 181 T HA 0.214 4.564 4.350 -0.000 0.000 0.301 181 T C -0.569 173.951 174.700 -0.301 0.000 0.952 181 T CA -0.300 61.655 62.100 -0.242 0.000 0.983 181 T CB -0.183 68.580 68.868 -0.175 0.000 0.930 181 T HN 0.182 nan 8.240 nan 0.000 0.494 182 W N 2.958 124.287 121.300 0.048 0.000 2.390 182 W HA 0.498 5.158 4.660 -0.000 0.000 0.312 182 W C 0.939 177.478 176.519 0.034 0.000 1.123 182 W CA -0.732 56.655 57.345 0.069 0.000 1.202 182 W CB 1.112 30.617 29.460 0.074 0.000 1.251 182 W HN 0.598 nan 8.180 nan 0.000 0.511 183 T N -0.871 113.868 114.554 0.308 0.000 2.864 183 T HA 0.373 4.723 4.350 -0.000 0.000 0.289 183 T C -0.086 174.733 174.700 0.199 0.000 1.082 183 T CA -0.987 61.218 62.100 0.175 0.000 1.009 183 T CB 1.650 70.562 68.868 0.074 0.000 1.234 183 T HN 0.423 nan 8.240 nan 0.000 0.526 184 N N -0.422 118.358 118.700 0.133 0.000 2.365 184 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 184 N C 0.067 175.645 175.510 0.112 0.000 1.287 184 N CA -0.180 52.953 53.050 0.138 0.000 0.882 184 N CB 0.350 38.891 38.487 0.089 0.000 1.250 184 N HN 0.949 nan 8.380 nan 0.000 0.507 185 T N -3.715 110.884 114.554 0.075 0.000 2.676 185 T HA 0.401 4.751 4.350 -0.000 0.000 0.269 185 T C 1.007 175.560 174.700 -0.246 0.000 0.952 185 T CA 0.032 62.110 62.100 -0.037 0.000 1.040 185 T CB 0.743 69.560 68.868 -0.085 0.000 1.352 185 T HN -0.005 nan 8.240 nan 0.000 0.554 186 S N -0.325 115.007 115.700 -0.613 0.000 2.522 186 S HA 0.347 4.817 4.470 -0.000 0.000 0.227 186 S C 1.121 175.332 174.600 -0.648 0.000 0.986 186 S CA -0.086 57.280 58.200 -1.389 0.000 0.929 186 S CB -0.885 61.629 63.200 -1.144 0.000 0.769 186 S HN 1.115 nan 8.310 nan 0.000 0.529 187 A N 2.189 124.806 122.820 -0.338 0.000 2.407 187 A HA 0.478 4.798 4.320 -0.000 0.000 0.248 187 A C 0.090 177.543 177.584 -0.219 0.000 1.082 187 A CA -0.650 51.246 52.037 -0.235 0.000 0.785 187 A CB -0.067 18.824 19.000 -0.182 0.000 1.020 187 A HN 0.367 nan 8.150 nan 0.000 0.489 188 N N 0.520 119.005 118.700 -0.358 0.000 2.454 188 N HA 0.291 5.031 4.740 -0.000 0.000 0.260 188 N C -1.367 173.775 175.510 -0.614 0.000 1.218 188 N CA 0.908 53.497 53.050 -0.769 0.000 0.904 188 N CB -0.026 37.647 38.487 -1.358 0.000 1.065 188 N HN 0.515 nan 8.380 nan 0.000 0.462 189 Y N 0.302 120.441 120.300 -0.268 0.000 2.376 189 Y HA 0.251 4.801 4.550 -0.000 0.000 0.340 189 Y C 0.682 176.658 175.900 0.127 0.000 0.965 189 Y CA -0.926 57.006 58.100 -0.280 0.000 1.078 189 Y CB 1.182 39.238 38.460 -0.672 0.000 1.193 189 Y HN 0.424 nan 8.280 nan 0.000 0.452 190 N N 3.768 122.746 118.700 0.463 0.000 2.427 190 N HA -0.053 4.687 4.740 -0.000 0.000 0.269 190 N C 0.839 176.661 175.510 0.521 0.000 1.235 190 N CA 0.119 53.465 53.050 0.493 0.000 0.934 190 N CB 0.800 39.632 38.487 0.575 0.000 1.121 190 N HN 0.841 nan 8.380 nan 0.000 0.480 191 L N 6.837 128.343 121.223 0.472 0.000 2.017 191 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 191 L C 1.904 178.839 176.870 0.108 0.000 1.073 191 L CA 1.710 56.708 54.840 0.263 0.000 0.745 191 L CB -1.007 41.100 42.059 0.080 0.000 0.894 191 L HN 0.637 nan 8.230 nan 0.000 0.432 192 F N -0.118 119.852 119.950 0.032 0.000 2.065 192 F HA -0.272 4.255 4.527 0.000 0.000 0.298 192 F C 2.040 177.809 175.800 -0.052 0.000 1.112 192 F CA 2.129 60.108 58.000 -0.034 0.000 1.212 192 F CB -0.644 38.349 39.000 -0.012 0.000 0.975 192 F HN 0.088 nan 8.300 nan 0.000 0.476 193 L N -0.495 120.558 121.223 -0.283 0.000 2.017 193 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 193 L C 2.418 179.206 176.870 -0.136 0.000 1.073 193 L CA 1.234 55.836 54.840 -0.397 0.000 0.745 193 L CB -0.922 41.048 42.059 -0.149 0.000 0.894 193 L HN 0.066 nan 8.230 nan 0.000 0.432 194 V N 0.047 120.034 119.914 0.123 0.000 2.358 194 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 194 V C 2.760 178.873 176.094 0.032 0.000 1.047 194 V CA 1.735 64.147 62.300 0.188 0.000 1.035 194 V CB -0.938 31.133 31.823 0.413 0.000 0.658 194 V HN 0.470 nan 8.190 nan 0.000 0.452 195 A N 0.181 122.938 122.820 -0.105 0.000 1.902 195 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 195 A C 2.455 179.537 177.584 -0.837 0.000 1.181 195 A CA 2.159 53.897 52.037 -0.499 0.000 0.623 195 A CB -0.845 17.769 19.000 -0.644 0.000 0.818 195 A HN 0.571 nan 8.150 nan 0.000 0.443 196 A N -0.843 121.681 122.820 -0.493 0.000 1.883 196 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 196 A C 2.025 179.686 177.584 0.128 0.000 1.186 196 A CA 2.228 54.149 52.037 -0.193 0.000 0.624 196 A CB -0.969 17.776 19.000 -0.425 0.000 0.822 196 A HN 0.814 nan 8.150 nan 0.000 0.444 197 H N -0.388 118.641 119.070 -0.068 0.000 2.321 197 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 197 H C 1.994 177.262 175.328 -0.101 0.000 1.087 197 H CA 1.903 57.955 56.048 0.006 0.000 1.319 197 H CB 0.058 29.822 29.762 0.004 0.000 1.379 197 H HN 0.379 nan 8.280 nan 0.000 0.501 198 E N 0.115 120.282 120.200 -0.056 0.000 2.118 198 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 198 E C 2.039 178.614 176.600 -0.042 0.000 0.992 198 E CA 0.747 57.090 56.400 -0.096 0.000 0.804 198 E CB -0.392 29.133 29.700 -0.291 0.000 0.741 198 E HN 0.523 nan 8.360 nan 0.000 0.458 199 F N 0.631 120.494 119.950 -0.146 0.000 2.293 199 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 199 F C 2.416 177.893 175.800 -0.539 0.000 1.086 199 F CA 0.792 58.617 58.000 -0.292 0.000 1.375 199 F CB -1.379 37.364 39.000 -0.428 0.000 1.045 199 F HN 0.052 nan 8.300 nan 0.000 0.516 200 G N -0.611 107.909 108.800 -0.466 0.000 2.418 200 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 200 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 200 G C 1.625 176.281 174.900 -0.407 0.000 1.158 200 G CA 0.845 45.422 45.100 -0.871 0.000 0.771 200 G HN 0.322 nan 8.290 nan 0.000 0.545 201 H N 0.874 119.803 119.070 -0.235 0.000 2.353 201 H HA 0.007 4.563 4.556 0.000 0.000 0.300 201 H C 3.020 178.320 175.328 -0.048 0.000 1.090 201 H CA 1.362 57.315 56.048 -0.159 0.000 1.327 201 H CB -0.525 29.138 29.762 -0.164 0.000 1.383 201 H HN 0.270 nan 8.280 nan 0.000 0.508 202 S N 0.496 116.302 115.700 0.177 0.000 2.419 202 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 202 S C 2.161 177.000 174.600 0.399 0.000 1.019 202 S CA 0.725 59.099 58.200 0.290 0.000 0.982 202 S CB -0.134 63.271 63.200 0.343 0.000 0.789 202 S HN 0.290 nan 8.310 nan 0.000 0.490 203 L N -0.135 121.223 121.223 0.226 0.000 2.592 203 L HA 0.290 4.630 4.340 -0.000 0.000 0.227 203 L C 1.637 178.659 176.870 0.254 0.000 1.127 203 L CA 0.435 55.482 54.840 0.345 0.000 0.884 203 L CB -0.036 42.093 42.059 0.116 0.000 1.065 203 L HN 0.489 nan 8.230 nan 0.000 0.457 204 G N 0.033 108.881 108.800 0.079 0.000 2.192 204 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 204 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 204 G C -0.000 174.899 174.900 -0.001 0.000 0.999 204 G CA -0.622 44.484 45.100 0.009 0.000 0.659 204 G HN 0.104 nan 8.290 nan 0.000 0.503 205 L N 1.076 122.292 121.223 -0.011 0.000 2.334 205 L HA 0.767 5.107 4.340 -0.000 0.000 0.277 205 L C 0.990 177.903 176.870 0.072 0.000 1.075 205 L CA -0.214 54.634 54.840 0.014 0.000 0.804 205 L CB 1.548 43.582 42.059 -0.041 0.000 1.174 205 L HN 0.315 nan 8.230 nan 0.000 0.438 206 A N 2.052 124.924 122.820 0.086 0.000 2.580 206 A HA 0.463 4.783 4.320 -0.000 0.000 0.275 206 A C -0.480 177.172 177.584 0.113 0.000 1.321 206 A CA -0.453 51.625 52.037 0.069 0.000 0.924 206 A CB 0.198 19.218 19.000 0.033 0.000 1.512 206 A HN 0.766 nan 8.150 nan 0.000 0.492 207 H N -0.357 118.808 119.070 0.158 0.000 2.652 207 H HA 0.364 4.920 4.556 -0.000 0.000 0.349 207 H C 0.353 175.757 175.328 0.127 0.000 1.099 207 H CA 0.440 56.566 56.048 0.132 0.000 1.417 207 H CB 0.954 30.779 29.762 0.105 0.000 1.457 207 H HN 0.551 nan 8.280 nan 0.000 0.568 208 S N 0.528 116.413 115.700 0.310 0.000 2.646 208 S HA 0.097 4.567 4.470 -0.000 0.000 0.276 208 S C 0.992 175.754 174.600 0.271 0.000 1.222 208 S CA -0.443 57.918 58.200 0.268 0.000 1.014 208 S CB 0.739 64.120 63.200 0.302 0.000 0.991 208 S HN 0.749 nan 8.310 nan 0.000 0.533 209 S N 1.493 117.324 115.700 0.219 0.000 2.556 209 S HA 0.152 4.622 4.470 -0.000 0.000 0.216 209 S C 0.040 174.790 174.600 0.251 0.000 0.970 209 S CA -0.381 57.963 58.200 0.240 0.000 0.912 209 S CB -0.127 63.150 63.200 0.128 0.000 0.790 209 S HN 0.709 nan 8.310 nan 0.000 0.504 210 D N 3.656 124.182 120.400 0.210 0.000 2.339 210 D HA 0.223 4.863 4.640 -0.000 0.000 0.241 210 D C -1.418 174.834 176.300 -0.079 0.000 1.183 210 D CA -2.167 51.877 54.000 0.074 0.000 0.859 210 D CB 1.662 42.515 40.800 0.088 0.000 1.067 210 D HN 0.073 nan 8.370 nan 0.000 0.484 211 P HA -0.059 nan 4.420 nan 0.000 0.226 211 P C 0.963 177.916 177.300 -0.579 0.000 1.146 211 P CA 0.568 63.017 63.100 -1.086 0.000 0.773 211 P CB 0.314 31.594 31.700 -0.700 0.000 0.772 212 G N -0.824 107.828 108.800 -0.246 0.000 3.126 212 G HA2 0.339 4.299 3.960 -0.000 0.000 0.224 212 G HA3 0.339 4.299 3.960 -0.000 0.000 0.224 212 G C 0.615 175.500 174.900 -0.025 0.000 1.142 212 G CA 0.226 45.255 45.100 -0.119 0.000 0.759 212 G HN 0.440 nan 8.290 nan 0.000 0.550 213 A N 0.252 123.093 122.820 0.034 0.000 2.371 213 A HA 0.517 4.836 4.320 -0.000 0.000 0.257 213 A C 1.327 179.025 177.584 0.191 0.000 1.089 213 A CA -0.507 51.607 52.037 0.128 0.000 0.794 213 A CB 0.740 19.858 19.000 0.198 0.000 1.029 213 A HN 0.331 nan 8.150 nan 0.000 0.488 214 L N 2.003 123.336 121.223 0.185 0.000 2.131 214 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 214 L C 1.655 178.754 176.870 0.383 0.000 1.092 214 L CA 1.872 56.852 54.840 0.233 0.000 0.759 214 L CB -0.398 41.763 42.059 0.171 0.000 0.903 214 L HN 0.665 nan 8.230 nan 0.000 0.435 215 M N -1.030 118.769 119.600 0.331 0.000 2.633 215 M HA 0.039 4.519 4.480 -0.000 0.000 0.226 215 M C -0.034 176.520 176.300 0.423 0.000 1.137 215 M CA -0.282 55.192 55.300 0.291 0.000 1.020 215 M CB -1.614 31.094 32.600 0.181 0.000 1.675 215 M HN 0.151 nan 8.290 nan 0.000 0.500 216 Y N 2.530 122.970 120.300 0.234 0.000 2.578 216 Y HA 0.077 4.627 4.550 0.000 0.000 0.339 216 Y C -1.404 174.501 175.900 0.009 0.000 1.231 216 Y CA -1.316 56.847 58.100 0.105 0.000 1.461 216 Y CB 0.420 38.913 38.460 0.055 0.000 1.323 216 Y HN 0.063 nan 8.280 nan 0.000 0.590 217 P HA -0.081 nan 4.420 nan 0.000 0.225 217 P C -0.970 176.049 177.300 -0.468 0.000 1.148 217 P CA 1.443 64.006 63.100 -0.896 0.000 0.779 217 P CB 0.237 31.414 31.700 -0.872 0.000 0.780 218 N N -1.581 116.915 118.700 -0.339 0.000 2.362 218 N HA 0.235 4.975 4.740 -0.000 0.000 0.298 218 N C -0.909 174.652 175.510 0.085 0.000 1.048 218 N CA -0.866 52.152 53.050 -0.052 0.000 0.858 218 N CB 0.945 39.454 38.487 0.036 0.000 1.218 218 N HN -0.083 nan 8.380 nan 0.000 0.488 219 Y N 2.252 122.538 120.300 -0.022 0.000 2.497 219 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 219 Y C -0.535 175.423 175.900 0.097 0.000 1.199 219 Y CA -0.327 57.787 58.100 0.024 0.000 1.425 219 Y CB 0.441 38.939 38.460 0.064 0.000 1.291 219 Y HN 0.553 nan 8.280 nan 0.000 0.562 220 A N 6.368 128.749 122.820 -0.732 0.000 2.555 220 A HA 0.425 4.745 4.320 -0.000 0.000 0.297 220 A C -1.858 175.345 177.584 -0.635 0.000 1.060 220 A CA -0.753 50.991 52.037 -0.489 0.000 0.710 220 A CB 0.239 19.149 19.000 -0.150 0.000 1.282 220 A HN 0.759 nan 8.150 nan 0.000 0.399 221 F N 1.783 121.454 119.950 -0.464 0.000 2.459 221 F HA 0.723 5.250 4.527 -0.000 0.000 0.346 221 F C 0.440 176.159 175.800 -0.136 0.000 1.128 221 F CA 0.496 58.340 58.000 -0.260 0.000 1.268 221 F CB 0.747 39.706 39.000 -0.068 0.000 1.161 221 F HN 0.636 nan 8.300 nan 0.000 0.583 222 R N 2.639 122.446 120.500 -1.154 0.000 2.668 222 R HA 0.287 4.627 4.340 -0.000 0.000 0.272 222 R C -1.184 174.453 176.300 -1.104 0.000 1.019 222 R CA -1.033 54.629 56.100 -0.730 0.000 0.894 222 R CB 1.057 31.220 30.300 -0.230 0.000 1.228 222 R HN 0.443 nan 8.270 nan 0.000 0.460 223 E N 1.042 120.959 120.200 -0.471 0.000 2.502 223 E HA -0.044 4.306 4.350 -0.000 0.000 0.261 223 E C 0.521 177.075 176.600 -0.076 0.000 0.974 223 E CA 0.732 57.015 56.400 -0.195 0.000 0.936 223 E CB 0.657 30.366 29.700 0.016 0.000 0.926 223 E HN 0.805 nan 8.360 nan 0.000 0.459 224 T N -2.014 112.537 114.554 -0.004 0.000 2.990 224 T HA -0.061 4.289 4.350 -0.000 0.000 0.250 224 T C 1.681 176.382 174.700 0.000 0.000 1.041 224 T CA 0.453 62.586 62.100 0.056 0.000 1.010 224 T CB -0.000 68.915 68.868 0.079 0.000 1.003 224 T HN 0.316 nan 8.240 nan 0.000 0.499 225 S N 2.900 118.613 115.700 0.022 0.000 2.387 225 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 225 S C 1.262 175.855 174.600 -0.010 0.000 1.035 225 S CA 1.057 59.251 58.200 -0.010 0.000 1.014 225 S CB -0.560 62.651 63.200 0.018 0.000 0.836 225 S HN 0.628 nan 8.310 nan 0.000 0.466 226 N N -0.313 118.407 118.700 0.034 0.000 2.598 226 N HA 0.181 4.921 4.740 -0.000 0.000 0.295 226 N C -1.301 174.251 175.510 0.070 0.000 1.729 226 N CA -0.279 52.790 53.050 0.031 0.000 0.877 226 N CB 0.590 39.084 38.487 0.011 0.000 1.405 226 N HN 0.416 nan 8.380 nan 0.000 0.491 227 Y N 3.004 123.303 120.300 -0.002 0.000 2.497 227 Y HA 0.084 4.634 4.550 -0.000 0.000 0.334 227 Y C 0.586 176.505 175.900 0.032 0.000 1.199 227 Y CA 0.176 58.299 58.100 0.038 0.000 1.425 227 Y CB 0.562 39.127 38.460 0.174 0.000 1.291 227 Y HN 0.099 nan 8.280 nan 0.000 0.562 228 S N 5.375 120.755 115.700 -0.533 0.000 2.569 228 S HA 0.520 4.990 4.470 -0.000 0.000 0.280 228 S C -1.208 173.003 174.600 -0.649 0.000 1.111 228 S CA -1.186 56.782 58.200 -0.386 0.000 0.887 228 S CB 1.131 64.195 63.200 -0.226 0.000 1.095 228 S HN 0.734 nan 8.310 nan 0.000 0.476 229 L N 2.096 123.075 121.223 -0.407 0.000 2.578 229 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 229 L C -2.066 174.616 176.870 -0.313 0.000 1.227 229 L CA -1.137 53.467 54.840 -0.394 0.000 0.900 229 L CB -0.175 41.652 42.059 -0.387 0.000 1.144 229 L HN 0.499 nan 8.230 nan 0.000 0.496 230 P HA -0.013 nan 4.420 nan 0.000 0.269 230 P C 0.113 177.359 177.300 -0.089 0.000 1.215 230 P CA -0.243 62.766 63.100 -0.151 0.000 0.780 230 P CB 0.592 32.250 31.700 -0.070 0.000 0.898 231 Q N 1.582 121.347 119.800 -0.058 0.000 2.181 231 Q HA -0.238 4.102 4.340 -0.000 0.000 0.205 231 Q C 1.484 177.497 176.000 0.022 0.000 0.980 231 Q CA 1.986 57.776 55.803 -0.022 0.000 0.862 231 Q CB -0.857 27.875 28.738 -0.010 0.000 0.905 231 Q HN 0.486 nan 8.270 nan 0.000 0.429 232 D N -0.609 119.825 120.400 0.058 0.000 2.144 232 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 232 D C 1.002 177.382 176.300 0.133 0.000 0.984 232 D CA 1.443 55.528 54.000 0.142 0.000 0.834 232 D CB 0.000 40.904 40.800 0.173 0.000 0.955 232 D HN 0.308 nan 8.370 nan 0.000 0.465 233 D N -0.153 120.303 120.400 0.093 0.000 2.183 233 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 233 D C 2.263 178.620 176.300 0.095 0.000 0.969 233 D CA 0.498 54.579 54.000 0.135 0.000 0.842 233 D CB 0.059 40.892 40.800 0.055 0.000 0.957 233 D HN 0.398 nan 8.370 nan 0.000 0.484 234 I N 1.556 122.130 120.570 0.006 0.000 2.226 234 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 234 I C 1.934 178.027 176.117 -0.040 0.000 1.100 234 I CA 1.018 62.321 61.300 0.004 0.000 1.374 234 I CB -0.142 37.846 38.000 -0.021 0.000 1.057 234 I HN -0.167 nan 8.210 nan 0.000 0.413 235 D N 1.007 121.354 120.400 -0.089 0.000 2.123 235 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 235 D C 2.158 178.046 176.300 -0.687 0.000 0.992 235 D CA 1.632 55.498 54.000 -0.222 0.000 0.833 235 D CB -0.568 40.208 40.800 -0.040 0.000 0.954 235 D HN 0.409 nan 8.370 nan 0.000 0.455 236 G N 0.750 109.072 108.800 -0.798 0.000 2.414 236 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 236 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 236 G C 1.666 176.364 174.900 -0.337 0.000 1.188 236 G CA 0.336 44.848 45.100 -0.979 0.000 0.783 236 G HN 0.237 nan 8.290 nan 0.000 0.537 237 I N 0.289 120.856 120.570 -0.005 0.000 2.394 237 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 237 I C 2.663 178.859 176.117 0.133 0.000 1.136 237 I CA 1.030 62.444 61.300 0.191 0.000 1.425 237 I CB -0.060 38.213 38.000 0.455 0.000 1.079 237 I HN 0.113 nan 8.210 nan 0.000 0.425 238 Q N 0.065 119.879 119.800 0.023 0.000 2.172 238 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 238 Q C 2.309 178.290 176.000 -0.031 0.000 0.964 238 Q CA 1.418 57.233 55.803 0.020 0.000 0.855 238 Q CB -0.331 28.406 28.738 -0.002 0.000 0.918 238 Q HN 0.624 nan 8.270 nan 0.000 0.444 239 A N 0.552 123.293 122.820 -0.131 0.000 1.969 239 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 239 A C 2.006 179.537 177.584 -0.088 0.000 1.169 239 A CA 0.904 52.886 52.037 -0.091 0.000 0.635 239 A CB -0.339 18.586 19.000 -0.125 0.000 0.810 239 A HN 0.279 nan 8.150 nan 0.000 0.445 240 I N -3.016 117.462 120.570 -0.154 0.000 2.385 240 I HA -0.079 4.091 4.170 -0.000 0.000 0.244 240 I C 1.400 177.241 176.117 -0.460 0.000 1.089 240 I CA 0.958 62.048 61.300 -0.350 0.000 1.410 240 I CB -0.162 37.504 38.000 -0.556 0.000 1.117 240 I HN 0.314 nan 8.210 nan 0.000 0.429 241 Y N 1.069 121.390 120.300 0.035 0.000 2.524 241 Y HA 0.377 4.927 4.550 -0.000 0.000 0.266 241 Y C 1.348 177.268 175.900 0.032 0.000 1.180 241 Y CA -0.419 57.707 58.100 0.043 0.000 1.244 241 Y CB -0.205 38.292 38.460 0.063 0.000 1.125 241 Y HN -0.015 nan 8.280 nan 0.000 0.524 242 G N -0.522 108.337 108.800 0.098 0.000 3.022 242 G HA2 0.045 4.005 3.960 -0.000 0.000 0.157 242 G HA3 0.045 4.005 3.960 -0.000 0.000 0.157 242 G C -0.645 174.283 174.900 0.048 0.000 1.468 242 G CA -0.332 44.813 45.100 0.074 0.000 1.058 242 G HN 0.150 nan 8.290 nan 0.000 0.581 243 D N 0.000 120.421 120.400 0.035 0.000 6.856 243 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 243 D CA 0.000 54.017 54.000 0.028 0.000 0.868 243 D CB 0.000 40.815 40.800 0.026 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683