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 1okb_1_B DATA FIRST_RESID 82 DATA SEQUENCE MEFFGETWRR ELAAEFEKPY FKQLMSFVAD ERSRHTVYPP ADQVYSWTEM DATA SEQUENCE CDIQDVKVVI LGQDPYHGPN QAHGLCFSVQ KPVPPPPSLV NIYKELCTDI DATA SEQUENCE DGFKHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKDRG WETFTDAVIK DATA SEQUENCE WLSVNREGVV FLLWGSYAHK KGATIDRKRH HVLQAVHPSP LSAHRGFLGC DATA SEQUENCE KHFSKANGLL KLSGTEPINW RAL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 175.905 176.300 -0.659 0.000 1.140 82 M CA 0.000 54.814 55.300 -0.810 0.000 0.988 82 M CB 0.000 32.334 32.600 -0.444 0.000 1.302 83 E N 0.537 120.338 120.200 -0.664 0.000 2.447 83 E HA 0.051 4.401 4.350 0.000 0.000 0.195 83 E C 0.470 176.973 176.600 -0.162 0.000 1.028 83 E CA 0.376 56.599 56.400 -0.295 0.000 0.876 83 E CB -0.435 29.170 29.700 -0.158 0.000 0.885 83 E HN 0.538 nan 8.360 nan 0.000 0.500 84 F N 0.059 120.047 119.950 0.063 0.000 2.873 84 F HA 0.465 4.992 4.527 -0.000 0.000 0.289 84 F C -0.603 175.233 175.800 0.060 0.000 1.206 84 F CA -1.711 56.325 58.000 0.060 0.000 1.401 84 F CB -0.532 38.519 39.000 0.085 0.000 0.996 84 F HN -0.165 nan 8.300 nan 0.000 0.511 85 F N 1.301 121.238 119.950 -0.022 0.000 2.612 85 F HA 0.699 5.226 4.527 0.000 0.000 0.332 85 F C 0.651 176.404 175.800 -0.078 0.000 1.167 85 F CA -1.667 56.273 58.000 -0.100 0.000 0.970 85 F CB 1.189 40.042 39.000 -0.244 0.000 1.234 85 F HN 0.198 nan 8.300 nan 0.000 0.453 86 G N 4.332 113.154 108.800 0.038 0.000 2.187 86 G HA2 -0.027 3.933 3.960 0.000 0.000 0.239 86 G HA3 -0.027 3.933 3.960 0.000 0.000 0.239 86 G C 0.665 175.786 174.900 0.368 0.000 1.200 86 G CA -0.085 45.128 45.100 0.189 0.000 0.888 86 G HN 0.834 nan 8.290 nan 0.000 0.482 87 E N 0.737 121.076 120.200 0.232 0.000 2.058 87 E HA -0.184 4.166 4.350 0.000 0.000 0.194 87 E C 2.866 179.559 176.600 0.155 0.000 0.997 87 E CA 2.216 58.714 56.400 0.164 0.000 0.801 87 E CB -0.222 29.532 29.700 0.090 0.000 0.746 87 E HN 0.711 nan 8.360 nan 0.000 0.450 88 T N -1.908 112.726 114.554 0.134 0.000 2.788 88 T HA -0.194 4.156 4.350 0.000 0.000 0.268 88 T C 1.626 176.276 174.700 -0.083 0.000 1.044 88 T CA 1.164 63.248 62.100 -0.026 0.000 1.139 88 T CB -0.640 68.142 68.868 -0.143 0.000 0.867 88 T HN 0.237 nan 8.240 nan 0.000 0.454 89 W N 1.707 123.012 121.300 0.008 0.000 2.379 89 W HA 0.243 4.903 4.660 -0.000 0.000 0.307 89 W C 3.019 179.660 176.519 0.203 0.000 1.200 89 W CA 0.462 57.843 57.345 0.060 0.000 1.297 89 W CB -0.453 29.079 29.460 0.121 0.000 1.140 89 W HN 0.123 nan 8.180 nan 0.000 0.507 90 R N 1.031 121.846 120.500 0.525 0.000 2.091 90 R HA -0.199 4.141 4.340 0.000 0.000 0.238 90 R C 2.362 178.711 176.300 0.082 0.000 1.136 90 R CA 1.877 58.074 56.100 0.161 0.000 0.959 90 R CB -0.417 29.895 30.300 0.020 0.000 0.856 90 R HN 0.157 nan 8.270 nan 0.000 0.437 91 R N 0.211 120.739 120.500 0.046 0.000 2.066 91 R HA -0.109 4.231 4.340 0.000 0.000 0.232 91 R C 1.680 177.946 176.300 -0.057 0.000 1.131 91 R CA 1.579 57.675 56.100 -0.005 0.000 0.955 91 R CB -0.033 30.262 30.300 -0.007 0.000 0.851 91 R HN 0.188 nan 8.270 nan 0.000 0.432 92 E N 0.605 120.707 120.200 -0.164 0.000 2.208 92 E HA -0.114 4.236 4.350 0.000 0.000 0.193 92 E C 1.744 178.186 176.600 -0.264 0.000 0.988 92 E CA 0.845 57.062 56.400 -0.304 0.000 0.828 92 E CB 0.088 29.202 29.700 -0.977 0.000 0.763 92 E HN 0.440 nan 8.360 nan 0.000 0.478 93 L N 0.002 121.097 121.223 -0.214 0.000 2.667 93 L HA 0.265 4.605 4.340 0.000 0.000 0.232 93 L C 2.057 178.619 176.870 -0.513 0.000 1.138 93 L CA 0.022 54.716 54.840 -0.243 0.000 0.921 93 L CB -0.115 41.895 42.059 -0.082 0.000 1.180 93 L HN -0.044 nan 8.230 nan 0.000 0.487 94 A N 1.101 123.725 122.820 -0.326 0.000 1.927 94 A HA -0.302 4.018 4.320 0.000 0.000 0.220 94 A C 2.576 179.987 177.584 -0.288 0.000 1.185 94 A CA 2.108 53.988 52.037 -0.261 0.000 0.639 94 A CB -0.484 18.495 19.000 -0.034 0.000 0.820 94 A HN 0.429 nan 8.150 nan 0.000 0.451 95 A N -0.570 122.139 122.820 -0.186 0.000 1.978 95 A HA -0.188 4.132 4.320 0.000 0.000 0.220 95 A C 1.882 179.380 177.584 -0.143 0.000 1.170 95 A CA 1.830 53.806 52.037 -0.101 0.000 0.636 95 A CB -0.417 18.569 19.000 -0.023 0.000 0.810 95 A HN 0.521 nan 8.150 nan 0.000 0.448 96 E N -0.317 119.708 120.200 -0.292 0.000 2.106 96 E HA -0.153 4.197 4.350 0.000 0.000 0.192 96 E C 1.577 177.898 176.600 -0.466 0.000 0.984 96 E CA 0.900 57.149 56.400 -0.251 0.000 0.806 96 E CB -0.571 29.045 29.700 -0.140 0.000 0.750 96 E HN 0.691 nan 8.360 nan 0.000 0.458 97 F N 1.657 121.317 119.950 -0.484 0.000 2.307 97 F HA -0.118 4.409 4.527 0.000 0.000 0.301 97 F C 2.164 177.855 175.800 -0.180 0.000 1.076 97 F CA 1.231 58.891 58.000 -0.568 0.000 1.383 97 F CB -0.591 38.153 39.000 -0.427 0.000 1.055 97 F HN 0.219 nan 8.300 nan 0.000 0.526 98 E N -0.003 120.218 120.200 0.035 0.000 2.481 98 E HA 0.059 4.409 4.350 0.000 0.000 0.198 98 E C 0.231 176.859 176.600 0.047 0.000 1.027 98 E CA -0.177 56.254 56.400 0.053 0.000 0.900 98 E CB -0.019 29.705 29.700 0.039 0.000 0.993 98 E HN 0.188 nan 8.360 nan 0.000 0.482 99 K N 1.719 122.139 120.400 0.034 0.000 2.270 99 K HA 0.131 4.451 4.320 0.000 0.000 0.276 99 K C -1.887 174.735 176.600 0.036 0.000 1.023 99 K CA -1.826 54.505 56.287 0.073 0.000 0.955 99 K CB 0.946 33.557 32.500 0.186 0.000 0.975 99 K HN -0.178 nan 8.250 nan 0.000 0.471 100 P HA -0.232 nan 4.420 nan 0.000 0.216 100 P C 0.975 178.306 177.300 0.052 0.000 1.153 100 P CA 1.385 64.525 63.100 0.067 0.000 0.858 100 P CB -0.053 31.701 31.700 0.090 0.000 0.789 101 Y N -2.396 117.957 120.300 0.089 0.000 2.242 101 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 101 Y C 2.070 178.003 175.900 0.054 0.000 1.137 101 Y CA 0.778 58.915 58.100 0.061 0.000 1.181 101 Y CB -1.495 37.016 38.460 0.084 0.000 0.989 101 Y HN -0.142 nan 8.280 nan 0.000 0.527 102 F N 1.866 121.144 119.950 -1.119 0.000 2.146 102 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 102 F C 2.583 178.168 175.800 -0.357 0.000 1.096 102 F CA 1.915 59.419 58.000 -0.827 0.000 1.275 102 F CB -0.387 38.192 39.000 -0.702 0.000 1.008 102 F HN 0.078 nan 8.300 nan 0.000 0.480 103 K N -0.136 120.184 120.400 -0.133 0.000 2.063 103 K HA -0.292 4.028 4.320 0.000 0.000 0.208 103 K C 2.200 178.707 176.600 -0.155 0.000 1.048 103 K CA 1.831 58.059 56.287 -0.098 0.000 0.928 103 K CB -0.313 32.175 32.500 -0.020 0.000 0.713 103 K HN 0.236 nan 8.250 nan 0.000 0.442 104 Q N 0.962 120.682 119.800 -0.134 0.000 2.119 104 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 104 Q C 1.954 177.862 176.000 -0.155 0.000 0.972 104 Q CA 1.285 57.027 55.803 -0.100 0.000 0.847 104 Q CB -0.307 28.400 28.738 -0.052 0.000 0.903 104 Q HN 0.396 nan 8.270 nan 0.000 0.433 105 L N -0.666 120.379 121.223 -0.297 0.000 2.017 105 L HA -0.115 4.225 4.340 0.000 0.000 0.208 105 L C 1.920 178.532 176.870 -0.429 0.000 1.073 105 L CA 1.769 56.349 54.840 -0.433 0.000 0.745 105 L CB -0.505 41.121 42.059 -0.721 0.000 0.894 105 L HN 0.252 nan 8.230 nan 0.000 0.432 106 M N -1.103 118.187 119.600 -0.516 0.000 2.117 106 M HA -0.162 4.318 4.480 0.000 0.000 0.262 106 M C 2.584 178.777 176.300 -0.179 0.000 1.065 106 M CA 1.793 56.875 55.300 -0.363 0.000 1.114 106 M CB -1.539 30.863 32.600 -0.330 0.000 1.361 106 M HN 0.496 nan 8.290 nan 0.000 0.408 107 S N 0.159 115.779 115.700 -0.133 0.000 2.368 107 S HA -0.152 4.318 4.470 0.000 0.000 0.225 107 S C 1.820 176.392 174.600 -0.047 0.000 1.030 107 S CA 1.059 59.218 58.200 -0.068 0.000 0.999 107 S CB -0.334 62.842 63.200 -0.040 0.000 0.844 107 S HN 0.413 nan 8.310 nan 0.000 0.459 108 F N 2.225 122.068 119.950 -0.178 0.000 2.075 108 F HA -0.060 4.467 4.527 0.000 0.000 0.297 108 F C 2.087 177.778 175.800 -0.181 0.000 1.113 108 F CA 1.731 59.626 58.000 -0.176 0.000 1.218 108 F CB -0.781 38.085 39.000 -0.224 0.000 0.984 108 F HN 0.059 nan 8.300 nan 0.000 0.472 109 V N 0.856 120.604 119.914 -0.277 0.000 2.407 109 V HA -0.302 3.818 4.120 0.000 0.000 0.248 109 V C 2.776 178.741 176.094 -0.216 0.000 1.055 109 V CA 1.743 63.865 62.300 -0.297 0.000 1.049 109 V CB -1.733 30.068 31.823 -0.036 0.000 0.662 109 V HN 0.526 nan 8.190 nan 0.000 0.455 110 A N -0.085 122.644 122.820 -0.151 0.000 1.902 110 A HA -0.248 4.072 4.320 0.000 0.000 0.217 110 A C 2.016 179.524 177.584 -0.126 0.000 1.181 110 A CA 2.016 53.994 52.037 -0.098 0.000 0.623 110 A CB -0.616 18.343 19.000 -0.068 0.000 0.818 110 A HN 0.520 nan 8.150 nan 0.000 0.443 111 D N -0.192 120.102 120.400 -0.176 0.000 2.097 111 D HA -0.125 4.515 4.640 0.000 0.000 0.195 111 D C 1.977 178.168 176.300 -0.183 0.000 0.989 111 D CA 1.232 55.133 54.000 -0.166 0.000 0.827 111 D CB -0.285 40.413 40.800 -0.169 0.000 0.966 111 D HN 0.446 nan 8.370 nan 0.000 0.456 112 E N 0.570 120.584 120.200 -0.310 0.000 2.077 112 E HA -0.126 4.224 4.350 0.000 0.000 0.193 112 E C 2.184 178.762 176.600 -0.037 0.000 0.989 112 E CA 0.611 56.907 56.400 -0.173 0.000 0.800 112 E CB -0.134 29.358 29.700 -0.347 0.000 0.746 112 E HN 0.344 nan 8.360 nan 0.000 0.452 113 R N 0.651 121.108 120.500 -0.072 0.000 2.189 113 R HA -0.052 4.288 4.340 0.000 0.000 0.223 113 R C 2.489 178.757 176.300 -0.054 0.000 1.092 113 R CA 1.289 57.363 56.100 -0.043 0.000 0.989 113 R CB -0.124 30.157 30.300 -0.032 0.000 0.876 113 R HN 0.135 nan 8.270 nan 0.000 0.457 114 S N -0.052 115.605 115.700 -0.072 0.000 2.478 114 S HA 0.019 4.489 4.470 0.000 0.000 0.222 114 S C 1.786 176.316 174.600 -0.116 0.000 1.008 114 S CA 0.133 58.286 58.200 -0.077 0.000 0.928 114 S CB 0.184 63.342 63.200 -0.071 0.000 0.781 114 S HN 0.244 nan 8.310 nan 0.000 0.518 115 R N -0.209 120.194 120.500 -0.163 0.000 2.195 115 R HA 0.364 4.704 4.340 0.000 0.000 0.197 115 R C 0.155 176.122 176.300 -0.554 0.000 0.990 115 R CA 0.557 56.446 56.100 -0.352 0.000 1.048 115 R CB 0.132 30.182 30.300 -0.415 0.000 0.997 115 R HN 0.513 nan 8.270 nan 0.000 0.502 116 H N -1.728 117.299 119.070 -0.071 0.000 2.949 116 H HA 0.335 4.891 4.556 -0.000 0.000 0.310 116 H C -0.829 174.429 175.328 -0.118 0.000 1.405 116 H CA -0.744 55.257 56.048 -0.079 0.000 1.253 116 H CB 1.319 31.036 29.762 -0.075 0.000 1.932 116 H HN -0.266 nan 8.280 nan 0.000 0.602 117 T N 1.746 116.289 114.554 -0.018 0.000 2.767 117 T HA 0.459 4.809 4.350 0.000 0.000 0.288 117 T C -0.624 173.842 174.700 -0.391 0.000 0.963 117 T CA -0.564 61.408 62.100 -0.213 0.000 1.019 117 T CB 0.302 69.008 68.868 -0.270 0.000 0.923 117 T HN 0.173 nan 8.240 nan 0.000 0.468 118 V N 4.462 124.163 119.914 -0.356 0.000 2.555 118 V HA 0.503 4.623 4.120 0.000 0.000 0.302 118 V C -1.184 174.730 176.094 -0.299 0.000 1.038 118 V CA -0.958 61.154 62.300 -0.313 0.000 0.887 118 V CB 1.357 33.158 31.823 -0.037 0.000 0.991 118 V HN 0.735 nan 8.190 nan 0.000 0.434 119 Y N 5.301 125.567 120.300 -0.057 0.000 2.446 119 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 119 Y C -2.112 173.742 175.900 -0.078 0.000 1.055 119 Y CA -2.969 55.094 58.100 -0.062 0.000 1.101 119 Y CB 1.709 40.130 38.460 -0.065 0.000 1.221 119 Y HN 0.403 nan 8.280 nan 0.000 0.460 120 P HA 0.286 nan 4.420 nan 0.000 0.282 120 P C -2.737 174.604 177.300 0.068 0.000 1.287 120 P CA -1.935 61.227 63.100 0.103 0.000 0.792 120 P CB 0.664 32.362 31.700 -0.002 0.000 1.163 121 P HA -0.018 nan 4.420 nan 0.000 0.268 121 P C 0.830 178.078 177.300 -0.086 0.000 1.208 121 P CA 0.388 63.493 63.100 0.009 0.000 0.777 121 P CB -0.048 31.658 31.700 0.009 0.000 0.875 122 A N 3.083 125.842 122.820 -0.101 0.000 1.917 122 A HA -0.240 4.080 4.320 0.000 0.000 0.219 122 A C 1.673 178.958 177.584 -0.498 0.000 1.182 122 A CA 2.258 54.174 52.037 -0.202 0.000 0.633 122 A CB -1.384 17.555 19.000 -0.101 0.000 0.819 122 A HN 0.705 nan 8.150 nan 0.000 0.448 123 D N -0.899 119.256 120.400 -0.409 0.000 2.378 123 D HA -0.127 4.513 4.640 0.000 0.000 0.227 123 D C 1.336 177.426 176.300 -0.350 0.000 1.012 123 D CA 1.002 54.689 54.000 -0.522 0.000 0.905 123 D CB -0.343 40.389 40.800 -0.114 0.000 0.895 123 D HN 0.671 nan 8.370 nan 0.000 0.532 124 Q N -0.231 119.409 119.800 -0.267 0.000 2.189 124 Q HA 0.148 4.488 4.340 0.000 0.000 0.223 124 Q C 1.964 177.829 176.000 -0.224 0.000 0.828 124 Q CA -0.146 55.558 55.803 -0.165 0.000 0.967 124 Q CB 1.268 29.971 28.738 -0.058 0.000 1.139 124 Q HN 0.081 nan 8.270 nan 0.000 0.497 125 V N 0.168 119.868 119.914 -0.358 0.000 2.469 125 V HA -0.240 3.880 4.120 0.000 0.000 0.251 125 V C 0.797 176.541 176.094 -0.584 0.000 1.064 125 V CA 1.795 63.794 62.300 -0.502 0.000 1.066 125 V CB -0.379 31.033 31.823 -0.684 0.000 0.667 125 V HN 0.409 nan 8.190 nan 0.000 0.461 126 Y N -1.244 118.904 120.300 -0.254 0.000 2.751 126 Y HA 0.301 4.851 4.550 -0.000 0.000 0.289 126 Y C 2.010 177.381 175.900 -0.882 0.000 1.110 126 Y CA -0.130 57.517 58.100 -0.754 0.000 1.251 126 Y CB -0.006 37.976 38.460 -0.797 0.000 1.178 126 Y HN -0.003 nan 8.280 nan 0.000 0.540 127 S N 0.603 116.090 115.700 -0.355 0.000 2.402 127 S HA -0.195 4.275 4.470 0.000 0.000 0.233 127 S C 1.714 176.139 174.600 -0.292 0.000 1.030 127 S CA 1.675 59.737 58.200 -0.229 0.000 1.003 127 S CB -0.352 62.797 63.200 -0.085 0.000 0.813 127 S HN 0.846 nan 8.310 nan 0.000 0.477 128 W N 2.208 123.336 121.300 -0.287 0.000 2.538 128 W HA -0.019 4.641 4.660 -0.000 0.000 0.254 128 W C 1.529 177.628 176.519 -0.701 0.000 1.249 128 W CA 1.383 58.507 57.345 -0.368 0.000 1.253 128 W CB -1.742 27.516 29.460 -0.336 0.000 1.130 128 W HN 0.426 nan 8.180 nan 0.000 0.618 129 T N -2.437 111.319 114.554 -1.330 0.000 3.060 129 T HA 0.114 4.464 4.350 0.000 0.000 0.249 129 T C 1.207 175.453 174.700 -0.757 0.000 1.079 129 T CA 0.472 61.512 62.100 -1.766 0.000 1.013 129 T CB -0.124 67.587 68.868 -1.928 0.000 0.975 129 T HN 0.206 nan 8.240 nan 0.000 0.518 130 E N 0.288 120.238 120.200 -0.417 0.000 2.460 130 E HA 0.229 4.579 4.350 0.000 0.000 0.200 130 E C 1.516 178.105 176.600 -0.018 0.000 1.011 130 E CA -0.070 56.249 56.400 -0.136 0.000 0.912 130 E CB 0.134 29.777 29.700 -0.096 0.000 0.953 130 E HN 0.352 nan 8.360 nan 0.000 0.494 131 M N 0.296 119.891 119.600 -0.010 0.000 2.349 131 M HA 0.054 4.534 4.480 0.000 0.000 0.266 131 M C 1.203 177.581 176.300 0.131 0.000 1.076 131 M CA 0.581 55.923 55.300 0.070 0.000 1.126 131 M CB -0.558 32.094 32.600 0.087 0.000 1.392 131 M HN 0.205 nan 8.290 nan 0.000 0.440 132 C N -2.382 117.043 119.300 0.208 0.000 3.292 132 C HA 0.562 5.022 4.460 0.000 0.000 0.338 132 C C -1.089 174.158 174.990 0.427 0.000 1.323 132 C CA -1.692 57.480 59.018 0.257 0.000 1.232 132 C CB 1.017 28.895 27.740 0.229 0.000 1.517 132 C HN 0.239 nan 8.230 nan 0.000 0.470 133 D N 0.495 121.048 120.400 0.255 0.000 2.362 133 D HA 0.209 4.849 4.640 0.000 0.000 0.242 133 D C 1.055 177.290 176.300 -0.108 0.000 1.132 133 D CA -0.240 53.835 54.000 0.126 0.000 0.907 133 D CB 1.122 41.937 40.800 0.025 0.000 1.195 133 D HN 0.698 nan 8.370 nan 0.000 0.429 134 I N 0.798 120.917 120.570 -0.752 0.000 2.454 134 I HA -0.314 3.856 4.170 0.000 0.000 0.254 134 I C 1.516 177.405 176.117 -0.381 0.000 1.156 134 I CA 1.284 61.887 61.300 -1.162 0.000 1.433 134 I CB 0.264 37.235 38.000 -1.714 0.000 1.082 134 I HN 0.242 nan 8.210 nan 0.000 0.432 135 Q N 0.215 119.906 119.800 -0.182 0.000 2.369 135 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 135 Q C 1.027 177.038 176.000 0.018 0.000 0.963 135 Q CA 0.947 56.753 55.803 0.005 0.000 0.894 135 Q CB 0.010 28.764 28.738 0.026 0.000 0.965 135 Q HN 0.449 nan 8.270 nan 0.000 0.475 136 D N -0.699 119.706 120.400 0.008 0.000 2.340 136 D HA 0.046 4.686 4.640 0.000 0.000 0.217 136 D C -0.414 175.921 176.300 0.059 0.000 1.081 136 D CA 0.062 54.087 54.000 0.042 0.000 0.842 136 D CB 0.581 41.415 40.800 0.057 0.000 0.934 136 D HN -0.000 nan 8.370 nan 0.000 0.511 137 V N 1.563 121.513 119.914 0.060 0.000 2.529 137 V HA -0.025 4.095 4.120 0.000 0.000 0.292 137 V C 1.406 177.514 176.094 0.024 0.000 1.028 137 V CA 0.661 63.007 62.300 0.078 0.000 1.074 137 V CB 1.339 33.220 31.823 0.096 0.000 0.958 137 V HN -0.018 nan 8.190 nan 0.000 0.481 138 K N 3.276 123.679 120.400 0.004 0.000 2.367 138 K HA 0.317 4.637 4.320 0.000 0.000 0.198 138 K C -0.283 176.280 176.600 -0.061 0.000 1.132 138 K CA 0.315 56.592 56.287 -0.017 0.000 0.941 138 K CB 1.008 33.499 32.500 -0.016 0.000 1.052 138 K HN 0.485 nan 8.250 nan 0.000 0.507 139 V N 1.705 121.578 119.914 -0.069 0.000 2.876 139 V HA 0.373 4.493 4.120 0.000 0.000 0.312 139 V C -0.886 175.127 176.094 -0.136 0.000 1.085 139 V CA -0.983 61.260 62.300 -0.095 0.000 0.945 139 V CB 2.377 34.225 31.823 0.041 0.000 1.017 139 V HN -0.203 nan 8.190 nan 0.000 0.428 140 V N 4.897 124.648 119.914 -0.271 0.000 2.531 140 V HA 0.569 4.689 4.120 0.000 0.000 0.301 140 V C -0.576 175.433 176.094 -0.141 0.000 1.034 140 V CA -0.365 61.801 62.300 -0.223 0.000 0.865 140 V CB 1.864 33.423 31.823 -0.440 0.000 0.995 140 V HN 0.689 nan 8.190 nan 0.000 0.424 141 I N 5.499 126.021 120.570 -0.081 0.000 2.436 141 I HA 0.466 4.636 4.170 0.000 0.000 0.289 141 I C -0.654 175.416 176.117 -0.078 0.000 1.010 141 I CA -0.482 60.709 61.300 -0.183 0.000 1.098 141 I CB 1.878 39.801 38.000 -0.128 0.000 1.266 141 I HN 0.341 nan 8.210 nan 0.000 0.434 142 L N 5.434 126.603 121.223 -0.089 0.000 2.307 142 L HA 0.699 5.039 4.340 0.000 0.000 0.282 142 L C 0.618 177.514 176.870 0.044 0.000 1.051 142 L CA -0.340 54.495 54.840 -0.009 0.000 0.804 142 L CB 1.542 43.627 42.059 0.045 0.000 1.197 142 L HN 0.680 nan 8.230 nan 0.000 0.431 143 G N 1.190 109.932 108.800 -0.096 0.000 2.932 143 G HA2 0.528 4.488 3.960 0.000 0.000 0.283 143 G HA3 0.528 4.488 3.960 0.000 0.000 0.283 143 G C -0.504 174.250 174.900 -0.243 0.000 1.336 143 G CA -0.216 44.703 45.100 -0.301 0.000 1.056 143 G HN 0.499 nan 8.290 nan 0.000 0.522 144 Q N -0.588 119.000 119.800 -0.353 0.000 1.952 144 Q HA 0.231 4.571 4.340 0.000 0.000 0.417 144 Q C 0.312 176.103 176.000 -0.349 0.000 0.963 144 Q CA 0.513 56.067 55.803 -0.416 0.000 0.833 144 Q CB 0.067 28.545 28.738 -0.434 0.000 2.051 144 Q HN 0.707 nan 8.270 nan 0.000 0.419 145 D N -0.438 119.768 120.400 -0.324 0.000 2.467 145 D HA 0.417 5.057 4.640 0.000 0.000 0.245 145 D C -2.552 173.562 176.300 -0.311 0.000 1.038 145 D CA -2.065 51.781 54.000 -0.256 0.000 1.038 145 D CB 0.419 41.130 40.800 -0.150 0.000 1.278 145 D HN -0.108 nan 8.370 nan 0.000 0.564 146 P HA 0.106 nan 4.420 nan 0.000 0.272 146 P C -0.606 176.587 177.300 -0.178 0.000 1.223 146 P CA -0.099 62.843 63.100 -0.264 0.000 0.784 146 P CB 0.039 31.647 31.700 -0.154 0.000 0.923 147 Y N 1.427 121.641 120.300 -0.144 0.000 2.702 147 Y HA -0.055 4.495 4.550 0.000 0.000 0.336 147 Y C 2.143 177.951 175.900 -0.153 0.000 1.235 147 Y CA 0.761 58.741 58.100 -0.201 0.000 1.492 147 Y CB -0.173 38.161 38.460 -0.211 0.000 1.308 147 Y HN 0.522 nan 8.280 nan 0.000 0.589 148 H N 0.639 119.781 119.070 0.120 0.000 2.520 148 H HA 0.344 4.900 4.556 0.000 0.000 0.284 148 H C 0.536 175.895 175.328 0.053 0.000 1.037 148 H CA 0.248 56.363 56.048 0.112 0.000 1.168 148 H CB -0.000 29.800 29.762 0.064 0.000 1.497 148 H HN 0.675 nan 8.280 nan 0.000 0.547 149 G N 1.887 110.584 108.800 -0.171 0.000 2.437 149 G HA2 0.377 4.337 3.960 0.000 0.000 0.319 149 G HA3 0.377 4.337 3.960 0.000 0.000 0.319 149 G C -2.818 171.827 174.900 -0.426 0.000 1.158 149 G CA -1.672 43.330 45.100 -0.162 0.000 0.899 149 G HN 0.022 nan 8.290 nan 0.000 0.502 150 P HA 0.010 nan 4.420 nan 0.000 0.264 150 P C 0.114 177.217 177.300 -0.327 0.000 1.183 150 P CA 0.188 63.092 63.100 -0.327 0.000 0.763 150 P CB 0.365 32.051 31.700 -0.022 0.000 0.807 151 N N 0.664 119.142 118.700 -0.368 0.000 2.778 151 N HA -0.217 4.523 4.740 0.000 0.000 0.249 151 N C 0.741 176.122 175.510 -0.214 0.000 1.069 151 N CA 1.091 54.002 53.050 -0.231 0.000 0.831 151 N CB -1.095 37.308 38.487 -0.139 0.000 1.142 151 N HN 0.629 nan 8.380 nan 0.000 0.573 152 Q N 0.346 119.981 119.800 -0.275 0.000 2.019 152 Q HA 0.300 4.640 4.340 0.000 0.000 0.195 152 Q C 0.968 176.973 176.000 0.009 0.000 0.981 152 Q CA 0.928 56.632 55.803 -0.165 0.000 0.832 152 Q CB 0.086 28.690 28.738 -0.223 0.000 0.902 152 Q HN 0.403 nan 8.270 nan 0.000 0.461 153 A N 1.520 124.346 122.820 0.011 0.000 2.498 153 A HA 0.086 4.406 4.320 0.000 0.000 0.239 153 A C -0.207 177.446 177.584 0.115 0.000 1.068 153 A CA 0.433 52.523 52.037 0.088 0.000 0.766 153 A CB -0.315 18.691 19.000 0.009 0.000 1.003 153 A HN 0.687 nan 8.150 nan 0.000 0.497 154 H N -0.574 118.481 119.070 -0.026 0.000 3.043 154 H HA 0.478 5.034 4.556 0.000 0.000 0.244 154 H C 0.673 175.983 175.328 -0.030 0.000 1.199 154 H CA 0.200 56.226 56.048 -0.036 0.000 0.956 154 H CB -0.176 29.567 29.762 -0.031 0.000 2.305 154 H HN 1.523 nan 8.280 nan 0.000 0.665 155 G N 0.598 109.276 108.800 -0.204 0.000 2.176 155 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 155 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 155 G C -0.250 174.576 174.900 -0.123 0.000 0.986 155 G CA 0.137 45.151 45.100 -0.142 0.000 0.643 155 G HN 0.370 nan 8.290 nan 0.000 0.522 156 L N 1.263 122.291 121.223 -0.325 0.000 2.362 156 L HA 0.524 4.864 4.340 0.000 0.000 0.275 156 L C 1.468 178.229 176.870 -0.182 0.000 0.998 156 L CA -1.063 53.657 54.840 -0.199 0.000 0.820 156 L CB 1.806 43.745 42.059 -0.200 0.000 1.270 156 L HN 0.475 nan 8.230 nan 0.000 0.415 157 C N 0.879 120.091 119.300 -0.147 0.000 2.657 157 C HA 0.304 4.765 4.460 0.000 0.000 0.420 157 C C 1.262 176.248 174.990 -0.006 0.000 1.323 157 C CA -0.279 58.595 59.018 -0.240 0.000 1.894 157 C CB -0.703 26.884 27.740 -0.255 0.000 2.681 157 C HN 0.906 nan 8.230 nan 0.000 0.613 158 F N 0.509 120.395 119.950 -0.107 0.000 2.732 158 F HA -0.200 4.327 4.527 0.000 0.000 0.443 158 F C 1.401 177.364 175.800 0.271 0.000 0.572 158 F CA 1.652 59.711 58.000 0.098 0.000 1.050 158 F CB -1.892 37.206 39.000 0.164 0.000 1.665 158 F HN 0.950 nan 8.300 nan 0.000 0.278 159 S N 0.066 115.965 115.700 0.331 0.000 2.585 159 S HA 0.716 5.186 4.470 0.000 0.000 0.277 159 S C -0.290 174.550 174.600 0.400 0.000 1.241 159 S CA 0.101 58.484 58.200 0.304 0.000 1.041 159 S CB 1.277 64.612 63.200 0.226 0.000 0.987 159 S HN 0.643 nan 8.310 nan 0.000 0.512 160 V N 2.742 122.828 119.914 0.287 0.000 2.789 160 V HA 0.595 4.715 4.120 0.000 0.000 0.311 160 V C -0.635 175.455 176.094 -0.006 0.000 1.073 160 V CA -1.134 61.257 62.300 0.151 0.000 0.921 160 V CB 1.373 33.150 31.823 -0.076 0.000 1.009 160 V HN 0.904 nan 8.190 nan 0.000 0.426 161 Q N 2.049 121.756 119.800 -0.155 0.000 2.361 161 Q HA 0.271 4.611 4.340 0.000 0.000 0.276 161 Q C -0.298 175.590 176.000 -0.187 0.000 1.022 161 Q CA 0.062 55.664 55.803 -0.334 0.000 0.898 161 Q CB 0.853 29.426 28.738 -0.275 0.000 1.246 161 Q HN 0.653 nan 8.270 nan 0.000 0.410 162 K N 2.987 123.266 120.400 -0.202 0.000 2.355 162 K HA 0.060 4.380 4.320 0.000 0.000 0.270 162 K C -1.613 174.920 176.600 -0.111 0.000 1.003 162 K CA -0.920 55.283 56.287 -0.140 0.000 0.957 162 K CB 0.335 32.714 32.500 -0.201 0.000 0.939 162 K HN 0.473 nan 8.250 nan 0.000 0.482 163 P HA 0.077 nan 4.420 nan 0.000 0.259 163 P C -0.392 176.896 177.300 -0.019 0.000 1.530 163 P CA -0.152 62.927 63.100 -0.035 0.000 1.022 163 P CB 0.270 31.954 31.700 -0.026 0.000 1.514 164 V N 4.461 124.346 119.914 -0.048 0.000 2.720 164 V HA -0.005 4.115 4.120 0.000 0.000 0.307 164 V C -1.511 174.566 176.094 -0.027 0.000 1.071 164 V CA -0.444 61.821 62.300 -0.058 0.000 1.199 164 V CB -0.357 31.404 31.823 -0.102 0.000 0.900 164 V HN 0.262 nan 8.190 nan 0.000 0.494 165 P HA 0.265 nan 4.420 nan 0.000 0.275 165 P C -2.766 174.512 177.300 -0.036 0.000 1.228 165 P CA -1.937 61.165 63.100 0.003 0.000 0.786 165 P CB 0.270 31.968 31.700 -0.002 0.000 0.927 166 P HA 0.157 nan 4.420 nan 0.000 0.263 166 P C -2.214 175.025 177.300 -0.101 0.000 1.195 166 P CA -0.380 62.682 63.100 -0.063 0.000 0.762 166 P CB -0.943 30.738 31.700 -0.031 0.000 0.799 167 P HA 0.066 nan 4.420 nan 0.000 0.273 167 P C -1.730 175.542 177.300 -0.047 0.000 1.250 167 P CA -1.129 61.869 63.100 -0.169 0.000 0.793 167 P CB -0.455 31.034 31.700 -0.352 0.000 1.011 168 P HA -0.214 nan 4.420 nan 0.000 0.216 168 P C 1.359 178.662 177.300 0.005 0.000 1.154 168 P CA 1.921 65.030 63.100 0.014 0.000 0.865 168 P CB -0.195 31.525 31.700 0.034 0.000 0.789 169 S N -0.919 114.822 115.700 0.068 0.000 2.368 169 S HA -0.135 4.335 4.470 0.000 0.000 0.225 169 S C 1.753 176.263 174.600 -0.150 0.000 1.030 169 S CA 0.949 59.158 58.200 0.015 0.000 0.999 169 S CB -1.087 62.306 63.200 0.321 0.000 0.844 169 S HN 0.061 nan 8.310 nan 0.000 0.459 170 L N 1.856 123.037 121.223 -0.070 0.000 2.141 170 L HA 0.030 4.370 4.340 0.000 0.000 0.209 170 L C 2.118 178.762 176.870 -0.376 0.000 1.094 170 L CA 1.308 55.982 54.840 -0.277 0.000 0.763 170 L CB -0.721 41.178 42.059 -0.267 0.000 0.908 170 L HN 0.107 nan 8.230 nan 0.000 0.437 171 V N 0.237 120.048 119.914 -0.172 0.000 2.332 171 V HA -0.300 3.820 4.120 0.000 0.000 0.248 171 V C 2.324 178.411 176.094 -0.012 0.000 1.055 171 V CA 1.945 64.227 62.300 -0.030 0.000 1.038 171 V CB -0.797 31.046 31.823 0.035 0.000 0.651 171 V HN 0.533 nan 8.190 nan 0.000 0.450 172 N N -0.254 118.393 118.700 -0.089 0.000 2.270 172 N HA 0.029 4.769 4.740 0.000 0.000 0.181 172 N C 1.752 177.262 175.510 0.000 0.000 1.016 172 N CA 1.126 54.133 53.050 -0.071 0.000 0.870 172 N CB -0.153 38.224 38.487 -0.183 0.000 0.979 172 N HN 0.433 nan 8.380 nan 0.000 0.431 173 I N 0.241 120.724 120.570 -0.145 0.000 2.179 173 I HA -0.284 3.886 4.170 0.000 0.000 0.242 173 I C 1.796 177.906 176.117 -0.011 0.000 1.088 173 I CA 1.015 62.290 61.300 -0.041 0.000 1.357 173 I CB -0.228 37.665 38.000 -0.178 0.000 1.051 173 I HN 0.049 nan 8.210 nan 0.000 0.409 174 Y N 1.038 121.273 120.300 -0.109 0.000 2.224 174 Y HA -0.240 4.310 4.550 0.000 0.000 0.289 174 Y C 2.552 178.406 175.900 -0.075 0.000 1.146 174 Y CA 0.981 59.012 58.100 -0.116 0.000 1.182 174 Y CB -0.887 37.533 38.460 -0.067 0.000 0.983 174 Y HN 0.149 nan 8.280 nan 0.000 0.524 175 K N 0.334 120.823 120.400 0.149 0.000 2.032 175 K HA -0.257 4.063 4.320 0.000 0.000 0.209 175 K C 2.104 178.704 176.600 -0.000 0.000 1.048 175 K CA 1.850 58.191 56.287 0.090 0.000 0.927 175 K CB -0.041 32.502 32.500 0.071 0.000 0.712 175 K HN 0.112 nan 8.250 nan 0.000 0.441 176 E N 0.920 121.097 120.200 -0.038 0.000 2.077 176 E HA -0.145 4.205 4.350 0.000 0.000 0.193 176 E C 1.933 178.412 176.600 -0.202 0.000 0.989 176 E CA 1.217 57.541 56.400 -0.126 0.000 0.800 176 E CB -0.240 29.350 29.700 -0.184 0.000 0.746 176 E HN 0.345 nan 8.360 nan 0.000 0.452 177 L N -0.374 120.595 121.223 -0.423 0.000 2.046 177 L HA -0.241 4.099 4.340 0.000 0.000 0.208 177 L C 2.556 179.170 176.870 -0.427 0.000 1.077 177 L CA 1.202 55.564 54.840 -0.797 0.000 0.747 177 L CB -0.383 40.676 42.059 -1.667 0.000 0.896 177 L HN 0.322 nan 8.230 nan 0.000 0.432 178 C N -0.696 118.532 119.300 -0.120 0.000 2.411 178 C HA -0.158 4.302 4.460 0.000 0.000 0.279 178 C C 2.910 177.941 174.990 0.068 0.000 1.288 178 C CA 1.601 60.715 59.018 0.160 0.000 1.764 178 C CB -1.093 26.759 27.740 0.187 0.000 1.974 178 C HN 0.701 nan 8.230 nan 0.000 0.498 179 T N -2.920 111.630 114.554 -0.006 0.000 3.037 179 T HA -0.005 4.345 4.350 0.000 0.000 0.252 179 T C 1.221 175.906 174.700 -0.025 0.000 1.073 179 T CA 1.347 63.442 62.100 -0.008 0.000 1.091 179 T CB -0.198 68.656 68.868 -0.023 0.000 0.935 179 T HN 0.410 nan 8.240 nan 0.000 0.488 180 D N 0.660 121.024 120.400 -0.061 0.000 2.201 180 D HA 0.095 4.735 4.640 0.000 0.000 0.209 180 D C 0.264 176.552 176.300 -0.020 0.000 0.961 180 D CA 0.311 54.280 54.000 -0.052 0.000 0.861 180 D CB 0.070 40.833 40.800 -0.061 0.000 0.997 180 D HN 0.283 nan 8.370 nan 0.000 0.486 181 I N 2.253 122.807 120.570 -0.025 0.000 2.312 181 I HA 0.179 4.349 4.170 0.000 0.000 0.290 181 I C -0.346 175.848 176.117 0.127 0.000 1.008 181 I CA -0.740 60.598 61.300 0.064 0.000 1.226 181 I CB 0.994 39.043 38.000 0.082 0.000 1.371 181 I HN -0.052 nan 8.210 nan 0.000 0.468 182 D N 5.336 125.800 120.400 0.108 0.000 2.458 182 D HA 0.233 4.873 4.640 0.000 0.000 0.243 182 D C 1.305 177.676 176.300 0.120 0.000 1.146 182 D CA 0.933 54.992 54.000 0.097 0.000 0.877 182 D CB 1.196 42.038 40.800 0.071 0.000 1.176 182 D HN 0.916 nan 8.370 nan 0.000 0.461 183 G N 2.444 111.305 108.800 0.102 0.000 2.179 183 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 183 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 183 G C 0.317 175.270 174.900 0.087 0.000 0.977 183 G CA -0.030 45.117 45.100 0.079 0.000 0.641 183 G HN 0.502 nan 8.290 nan 0.000 0.533 184 F N 2.221 122.185 119.950 0.023 0.000 2.538 184 F HA 0.579 5.106 4.527 0.000 0.000 0.371 184 F C 0.584 176.374 175.800 -0.017 0.000 1.087 184 F CA 0.117 58.125 58.000 0.013 0.000 1.250 184 F CB 0.545 39.547 39.000 0.003 0.000 1.110 184 F HN 0.057 nan 8.300 nan 0.000 0.570 185 K N 4.710 124.543 120.400 -0.946 0.000 2.427 185 K HA 0.150 4.470 4.320 0.000 0.000 0.252 185 K C -1.006 175.055 176.600 -0.899 0.000 0.931 185 K CA -1.105 54.810 56.287 -0.620 0.000 0.793 185 K CB 1.352 33.659 32.500 -0.322 0.000 1.211 185 K HN 0.562 nan 8.250 nan 0.000 0.426 186 H N 5.378 124.115 119.070 -0.554 0.000 3.107 186 H HA 0.003 4.559 4.556 0.000 0.000 0.301 186 H C -1.496 173.529 175.328 -0.506 0.000 0.981 186 H CA -0.953 54.781 56.048 -0.524 0.000 1.443 186 H CB 0.855 30.478 29.762 -0.232 0.000 1.479 186 H HN 0.445 nan 8.280 nan 0.000 0.564 187 P HA 0.020 nan 4.420 nan 0.000 0.233 187 P C 0.845 178.054 177.300 -0.151 0.000 1.167 187 P CA 1.227 64.106 63.100 -0.368 0.000 0.770 187 P CB 0.428 31.738 31.700 -0.649 0.000 0.837 188 G N 0.382 109.289 108.800 0.179 0.000 2.176 188 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 188 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 188 G C 0.060 175.076 174.900 0.193 0.000 0.979 188 G CA 0.482 45.664 45.100 0.137 0.000 0.641 188 G HN 0.768 nan 8.290 nan 0.000 0.530 189 H N -3.871 115.312 119.070 0.189 0.000 2.966 189 H HA 0.671 5.227 4.556 -0.000 0.000 0.330 189 H C 0.652 176.088 175.328 0.179 0.000 1.292 189 H CA -0.368 55.758 56.048 0.130 0.000 1.127 189 H CB 1.225 31.011 29.762 0.041 0.000 1.863 189 H HN 0.562 nan 8.280 nan 0.000 0.543 190 G N -0.445 108.539 108.800 0.307 0.000 3.805 190 G HA2 0.079 4.039 3.960 0.000 0.000 0.290 190 G HA3 0.079 4.039 3.960 0.000 0.000 0.290 190 G C -0.671 174.359 174.900 0.218 0.000 1.077 190 G CA -0.119 45.095 45.100 0.190 0.000 0.852 190 G HN 0.666 nan 8.290 nan 0.000 0.531 191 D N 1.093 121.745 120.400 0.419 0.000 2.339 191 D HA 0.167 4.807 4.640 0.000 0.000 0.241 191 D C 1.127 177.512 176.300 0.142 0.000 1.183 191 D CA -0.337 53.791 54.000 0.213 0.000 0.859 191 D CB 1.055 41.848 40.800 -0.012 0.000 1.067 191 D HN 0.085 nan 8.370 nan 0.000 0.484 192 L N 2.874 124.130 121.223 0.055 0.000 2.653 192 L HA 0.053 4.393 4.340 0.000 0.000 0.232 192 L C 2.030 178.897 176.870 -0.005 0.000 1.169 192 L CA -0.215 54.516 54.840 -0.183 0.000 0.951 192 L CB -0.074 41.855 42.059 -0.216 0.000 1.181 192 L HN 0.230 nan 8.230 nan 0.000 0.460 193 S N 1.000 116.760 115.700 0.099 0.000 2.402 193 S HA -0.171 4.299 4.470 0.000 0.000 0.233 193 S C 2.174 176.849 174.600 0.126 0.000 1.030 193 S CA 1.512 59.790 58.200 0.129 0.000 1.003 193 S CB -0.301 62.969 63.200 0.117 0.000 0.813 193 S HN 0.679 nan 8.310 nan 0.000 0.477 194 G N 0.281 109.138 108.800 0.095 0.000 2.450 194 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 194 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 194 G C 0.972 176.042 174.900 0.282 0.000 1.130 194 G CA 0.709 45.898 45.100 0.147 0.000 0.760 194 G HN 0.472 nan 8.290 nan 0.000 0.557 195 W N 0.750 122.127 121.300 0.128 0.000 2.441 195 W HA 0.307 4.967 4.660 -0.000 0.000 0.302 195 W C 2.874 179.429 176.519 0.060 0.000 1.191 195 W CA 0.262 57.652 57.345 0.076 0.000 1.327 195 W CB -1.178 28.397 29.460 0.191 0.000 1.128 195 W HN 0.282 nan 8.180 nan 0.000 0.522 196 A N 0.738 123.764 122.820 0.344 0.000 1.940 196 A HA -0.230 4.090 4.320 0.000 0.000 0.219 196 A C 1.979 179.672 177.584 0.180 0.000 1.176 196 A CA 1.988 54.168 52.037 0.238 0.000 0.631 196 A CB -0.725 18.393 19.000 0.196 0.000 0.814 196 A HN 0.309 nan 8.150 nan 0.000 0.446 197 K N -0.559 119.936 120.400 0.159 0.000 2.283 197 K HA -0.106 4.214 4.320 0.000 0.000 0.202 197 K C 1.693 178.355 176.600 0.103 0.000 1.048 197 K CA 1.272 57.633 56.287 0.122 0.000 0.948 197 K CB -0.086 32.477 32.500 0.104 0.000 0.742 197 K HN 0.631 nan 8.250 nan 0.000 0.458 198 Q N -0.654 119.204 119.800 0.096 0.000 2.360 198 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 198 Q C 0.517 176.531 176.000 0.024 0.000 0.915 198 Q CA 0.387 56.212 55.803 0.037 0.000 0.943 198 Q CB 0.995 29.719 28.738 -0.023 0.000 1.064 198 Q HN 0.474 nan 8.270 nan 0.000 0.511 199 G N 0.335 109.181 108.800 0.077 0.000 2.138 199 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 199 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 199 G C -0.129 174.819 174.900 0.080 0.000 0.998 199 G CA -0.389 44.762 45.100 0.085 0.000 0.668 199 G HN 0.166 nan 8.290 nan 0.000 0.516 200 V N 1.792 121.766 119.914 0.101 0.000 2.334 200 V HA 0.538 4.658 4.120 0.000 0.000 0.267 200 V C 0.614 176.825 176.094 0.195 0.000 1.040 200 V CA -0.715 61.660 62.300 0.125 0.000 0.866 200 V CB 1.294 33.216 31.823 0.166 0.000 1.019 200 V HN 0.461 nan 8.190 nan 0.000 0.468 201 L N 7.473 128.794 121.223 0.163 0.000 2.369 201 L HA 0.353 4.693 4.340 0.000 0.000 0.279 201 L C -0.141 176.801 176.870 0.120 0.000 1.108 201 L CA 0.493 55.443 54.840 0.183 0.000 0.852 201 L CB 0.292 42.478 42.059 0.213 0.000 1.169 201 L HN 0.542 nan 8.230 nan 0.000 0.452 202 L N 6.917 128.215 121.223 0.124 0.000 2.407 202 L HA 0.323 4.663 4.340 0.000 0.000 0.261 202 L C -0.580 176.236 176.870 -0.090 0.000 1.108 202 L CA -0.389 54.506 54.840 0.092 0.000 0.995 202 L CB 0.613 42.776 42.059 0.173 0.000 1.349 202 L HN 0.512 nan 8.230 nan 0.000 0.423 203 L N 2.723 123.838 121.223 -0.180 0.000 2.257 203 L HA 0.364 4.704 4.340 0.000 0.000 0.290 203 L C 0.007 176.678 176.870 -0.331 0.000 1.044 203 L CA 0.135 54.730 54.840 -0.409 0.000 0.810 203 L CB 0.925 42.726 42.059 -0.430 0.000 1.193 203 L HN 0.371 nan 8.230 nan 0.000 0.425 204 N N 2.961 121.417 118.700 -0.406 0.000 2.530 204 N HA 0.355 5.095 4.740 0.000 0.000 0.277 204 N C 0.864 176.222 175.510 -0.253 0.000 1.168 204 N CA 0.303 53.153 53.050 -0.333 0.000 0.979 204 N CB 1.473 39.736 38.487 -0.373 0.000 1.141 204 N HN 0.829 nan 8.380 nan 0.000 0.459 205 A N 1.861 124.604 122.820 -0.127 0.000 1.968 205 A HA 0.042 4.362 4.320 0.000 0.000 0.217 205 A C 0.544 178.157 177.584 0.049 0.000 1.169 205 A CA 0.877 52.932 52.037 0.030 0.000 0.638 205 A CB 0.238 19.387 19.000 0.249 0.000 0.812 205 A HN 0.408 nan 8.150 nan 0.000 0.446 206 V N 0.736 120.610 119.914 -0.066 0.000 2.448 206 V HA 0.265 4.385 4.120 0.000 0.000 0.295 206 V C 0.713 176.558 176.094 -0.414 0.000 1.025 206 V CA -0.368 61.887 62.300 -0.074 0.000 0.859 206 V CB 1.584 33.429 31.823 0.036 0.000 0.988 206 V HN 0.444 nan 8.190 nan 0.000 0.431 207 L N 3.441 124.048 121.223 -1.027 0.000 2.567 207 L HA 0.177 4.517 4.340 0.000 0.000 0.225 207 L C 0.969 177.418 176.870 -0.703 0.000 1.119 207 L CA 0.523 54.728 54.840 -1.058 0.000 0.871 207 L CB 0.004 41.159 42.059 -1.506 0.000 1.036 207 L HN 0.854 nan 8.230 nan 0.000 0.459 208 T N -3.215 111.091 114.554 -0.414 0.000 2.865 208 T HA 0.690 5.040 4.350 0.000 0.000 0.294 208 T C -0.799 173.944 174.700 0.071 0.000 1.119 208 T CA -0.769 61.356 62.100 0.042 0.000 1.007 208 T CB 2.844 71.988 68.868 0.459 0.000 1.225 208 T HN -0.211 nan 8.240 nan 0.000 0.515 209 V N 0.005 119.844 119.914 -0.125 0.000 3.000 209 V HA 0.605 4.725 4.120 0.000 0.000 0.300 209 V C -0.929 174.856 176.094 -0.514 0.000 1.251 209 V CA -1.058 61.006 62.300 -0.393 0.000 0.972 209 V CB 2.209 33.965 31.823 -0.111 0.000 1.065 209 V HN 1.161 nan 8.190 nan 0.000 0.431 210 R N 4.062 124.163 120.500 -0.665 0.000 2.438 210 R HA 0.679 5.019 4.340 0.000 0.000 0.287 210 R C 0.347 176.477 176.300 -0.284 0.000 1.077 210 R CA 0.392 56.237 56.100 -0.425 0.000 1.034 210 R CB 1.196 31.290 30.300 -0.344 0.000 0.993 210 R HN 1.168 nan 8.270 nan 0.000 0.459 211 A N 3.882 126.483 122.820 -0.365 0.000 2.584 211 A HA -0.028 4.292 4.320 0.000 0.000 0.239 211 A C 0.152 177.641 177.584 -0.158 0.000 1.043 211 A CA 0.597 52.428 52.037 -0.344 0.000 0.756 211 A CB -0.162 18.531 19.000 -0.511 0.000 0.963 211 A HN 1.132 nan 8.150 nan 0.000 0.511 212 H N -0.069 119.105 119.070 0.173 0.000 3.395 212 H HA -0.161 4.395 4.556 0.000 0.000 0.222 212 H C -0.236 174.936 175.328 -0.260 0.000 1.099 212 H CA 1.768 57.851 56.048 0.060 0.000 1.182 212 H CB -1.629 28.168 29.762 0.059 0.000 1.188 212 H HN 0.890 nan 8.280 nan 0.000 0.317 213 Q N 0.136 119.806 119.800 -0.216 0.000 2.674 213 Q HA 0.650 4.990 4.340 0.000 0.000 0.249 213 Q C 0.010 175.841 176.000 -0.281 0.000 1.011 213 Q CA 0.045 55.697 55.803 -0.252 0.000 0.734 213 Q CB 1.816 30.468 28.738 -0.143 0.000 1.201 213 Q HN 0.417 nan 8.270 nan 0.000 0.498 214 A N 2.347 124.920 122.820 -0.412 0.000 2.540 214 A HA 0.034 4.354 4.320 0.000 0.000 0.239 214 A C 0.652 178.178 177.584 -0.096 0.000 1.061 214 A CA 0.161 52.091 52.037 -0.178 0.000 0.758 214 A CB 0.058 18.995 19.000 -0.105 0.000 0.991 214 A HN 0.922 nan 8.150 nan 0.000 0.502 215 N N 0.203 118.869 118.700 -0.056 0.000 2.828 215 N HA -0.231 4.509 4.740 0.000 0.000 0.248 215 N C 1.172 176.695 175.510 0.021 0.000 1.044 215 N CA 1.520 54.557 53.050 -0.023 0.000 0.851 215 N CB -1.772 36.697 38.487 -0.031 0.000 1.136 215 N HN 1.059 nan 8.380 nan 0.000 0.572 216 S N -1.155 114.543 115.700 -0.003 0.000 2.442 216 S HA -0.101 4.369 4.470 0.000 0.000 0.236 216 S C 1.058 175.843 174.600 0.309 0.000 1.007 216 S CA 0.939 59.178 58.200 0.065 0.000 0.965 216 S CB -0.291 62.879 63.200 -0.050 0.000 0.773 216 S HN 0.651 nan 8.310 nan 0.000 0.504 217 H N 1.328 120.487 119.070 0.149 0.000 2.528 217 H HA 0.272 4.828 4.556 0.000 0.000 0.282 217 H C 0.268 175.701 175.328 0.174 0.000 1.097 217 H CA -0.710 55.490 56.048 0.254 0.000 1.121 217 H CB 0.369 30.379 29.762 0.413 0.000 1.590 217 H HN 0.557 nan 8.280 nan 0.000 0.553 218 K N 0.717 121.238 120.400 0.201 0.000 2.168 218 K HA 0.032 4.352 4.320 0.000 0.000 0.258 218 K C -0.353 176.288 176.600 0.068 0.000 1.010 218 K CA -0.406 55.967 56.287 0.143 0.000 0.929 218 K CB 0.714 33.270 32.500 0.094 0.000 0.998 218 K HN -0.030 nan 8.250 nan 0.000 0.479 219 D N 0.716 121.160 120.400 0.074 0.000 2.708 219 D HA -0.153 4.487 4.640 0.000 0.000 0.236 219 D C -0.087 176.161 176.300 -0.087 0.000 1.146 219 D CA 0.553 54.560 54.000 0.012 0.000 0.662 219 D CB -0.382 40.420 40.800 0.003 0.000 1.059 219 D HN 0.603 nan 8.370 nan 0.000 0.428 220 R N -1.036 119.396 120.500 -0.114 0.000 2.531 220 R HA 0.362 4.702 4.340 0.000 0.000 0.316 220 R C 1.723 177.901 176.300 -0.203 0.000 0.955 220 R CA 0.776 56.685 56.100 -0.319 0.000 1.120 220 R CB 1.257 31.161 30.300 -0.659 0.000 1.361 220 R HN 0.353 nan 8.270 nan 0.000 0.534 221 G N -0.467 108.316 108.800 -0.027 0.000 2.480 221 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 221 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 221 G C 0.843 175.905 174.900 0.270 0.000 1.004 221 G CA -0.138 45.034 45.100 0.120 0.000 0.696 221 G HN 0.282 nan 8.290 nan 0.000 0.478 222 W N 1.384 122.831 121.300 0.245 0.000 2.338 222 W HA 0.129 4.789 4.660 0.000 0.000 0.304 222 W C 2.462 179.170 176.519 0.314 0.000 1.212 222 W CA 1.428 58.967 57.345 0.324 0.000 1.264 222 W CB 0.029 29.628 29.460 0.232 0.000 1.142 222 W HN 0.367 nan 8.180 nan 0.000 0.512 223 E N -0.585 119.877 120.200 0.436 0.000 2.118 223 E HA -0.194 4.156 4.350 0.000 0.000 0.195 223 E C 1.961 178.682 176.600 0.201 0.000 0.992 223 E CA 2.214 58.782 56.400 0.280 0.000 0.804 223 E CB -0.778 29.040 29.700 0.196 0.000 0.741 223 E HN 0.113 nan 8.360 nan 0.000 0.458 224 T N 0.306 114.944 114.554 0.140 0.000 2.777 224 T HA -0.114 4.236 4.350 0.000 0.000 0.266 224 T C 1.452 176.243 174.700 0.152 0.000 1.040 224 T CA 0.955 63.020 62.100 -0.058 0.000 1.141 224 T CB -0.363 68.166 68.868 -0.564 0.000 0.868 224 T HN 0.156 nan 8.240 nan 0.000 0.444 225 F N 2.643 122.811 119.950 0.364 0.000 2.146 225 F HA -0.139 4.387 4.527 -0.000 0.000 0.298 225 F C 2.590 178.645 175.800 0.426 0.000 1.096 225 F CA 1.720 60.073 58.000 0.588 0.000 1.275 225 F CB -0.816 38.741 39.000 0.928 0.000 1.008 225 F HN 0.214 nan 8.300 nan 0.000 0.480 226 T N -3.044 111.694 114.554 0.308 0.000 2.951 226 T HA -0.107 4.243 4.350 0.000 0.000 0.268 226 T C 1.621 176.330 174.700 0.015 0.000 1.073 226 T CA 1.170 63.301 62.100 0.052 0.000 1.134 226 T CB -0.512 68.397 68.868 0.069 0.000 0.884 226 T HN 0.150 nan 8.240 nan 0.000 0.479 227 D N 1.985 122.419 120.400 0.055 0.000 2.144 227 D HA 0.075 4.715 4.640 0.000 0.000 0.200 227 D C 2.440 178.751 176.300 0.019 0.000 0.978 227 D CA 1.339 55.351 54.000 0.020 0.000 0.833 227 D CB -0.575 40.227 40.800 0.003 0.000 0.961 227 D HN 0.542 nan 8.370 nan 0.000 0.470 228 A N 0.473 123.303 122.820 0.017 0.000 1.933 228 A HA -0.148 4.172 4.320 0.000 0.000 0.218 228 A C 2.515 180.132 177.584 0.055 0.000 1.175 228 A CA 1.257 53.312 52.037 0.031 0.000 0.628 228 A CB -0.706 18.310 19.000 0.027 0.000 0.814 228 A HN 0.151 nan 8.150 nan 0.000 0.444 229 V N 0.194 120.100 119.914 -0.015 0.000 2.295 229 V HA -0.274 3.846 4.120 0.000 0.000 0.246 229 V C 2.425 178.636 176.094 0.196 0.000 1.049 229 V CA 2.085 64.446 62.300 0.102 0.000 1.024 229 V CB -0.692 31.160 31.823 0.048 0.000 0.648 229 V HN 0.580 nan 8.190 nan 0.000 0.447 230 I N -0.422 120.223 120.570 0.125 0.000 2.226 230 I HA -0.263 3.907 4.170 0.000 0.000 0.245 230 I C 2.553 178.730 176.117 0.100 0.000 1.100 230 I CA 1.656 63.041 61.300 0.142 0.000 1.374 230 I CB -0.425 37.609 38.000 0.057 0.000 1.057 230 I HN 0.278 nan 8.210 nan 0.000 0.413 231 K N -0.265 120.179 120.400 0.073 0.000 2.057 231 K HA -0.246 4.074 4.320 0.000 0.000 0.207 231 K C 1.941 178.587 176.600 0.078 0.000 1.049 231 K CA 1.860 58.172 56.287 0.042 0.000 0.931 231 K CB -0.355 32.166 32.500 0.035 0.000 0.714 231 K HN 0.340 nan 8.250 nan 0.000 0.440 232 W N 1.867 123.168 121.300 0.001 0.000 2.335 232 W HA -0.185 4.475 4.660 -0.000 0.000 0.311 232 W C 1.547 178.074 176.519 0.012 0.000 1.213 232 W CA 1.389 58.736 57.345 0.004 0.000 1.274 232 W CB -0.201 29.261 29.460 0.003 0.000 1.148 232 W HN -0.064 nan 8.180 nan 0.000 0.498 233 L N -0.283 121.145 121.223 0.342 0.000 2.046 233 L HA -0.256 4.084 4.340 0.000 0.000 0.208 233 L C 2.796 179.655 176.870 -0.018 0.000 1.077 233 L CA 1.663 56.625 54.840 0.203 0.000 0.747 233 L CB -1.382 40.842 42.059 0.275 0.000 0.896 233 L HN -0.010 nan 8.230 nan 0.000 0.432 234 S N -0.403 115.274 115.700 -0.039 0.000 2.359 234 S HA -0.157 4.313 4.470 0.000 0.000 0.224 234 S C 1.912 176.590 174.600 0.130 0.000 1.035 234 S CA 1.588 59.776 58.200 -0.020 0.000 1.018 234 S CB -0.120 63.027 63.200 -0.089 0.000 0.876 234 S HN 0.185 nan 8.310 nan 0.000 0.448 235 V N 2.489 122.358 119.914 -0.075 0.000 2.346 235 V HA -0.033 4.087 4.120 0.000 0.000 0.244 235 V C 2.100 178.040 176.094 -0.257 0.000 1.037 235 V CA 1.665 63.874 62.300 -0.152 0.000 1.029 235 V CB -0.596 31.113 31.823 -0.191 0.000 0.663 235 V HN 0.529 nan 8.190 nan 0.000 0.454 236 N N -0.506 117.886 118.700 -0.514 0.000 2.424 236 N HA 0.055 4.795 4.740 0.000 0.000 0.178 236 N C 0.848 176.121 175.510 -0.396 0.000 1.060 236 N CA 0.331 52.988 53.050 -0.655 0.000 0.901 236 N CB 0.378 37.964 38.487 -1.503 0.000 0.979 236 N HN 0.339 nan 8.380 nan 0.000 0.451 237 R N 0.808 121.197 120.500 -0.187 0.000 2.893 237 R HA 0.450 4.790 4.340 0.000 0.000 0.245 237 R C -0.257 176.125 176.300 0.138 0.000 1.192 237 R CA -0.442 55.678 56.100 0.032 0.000 1.077 237 R CB 1.097 31.482 30.300 0.141 0.000 1.253 237 R HN 0.081 nan 8.270 nan 0.000 0.505 238 E N -1.436 118.813 120.200 0.082 0.000 2.335 238 E HA 0.373 4.723 4.350 0.000 0.000 0.280 238 E C -0.393 176.168 176.600 -0.065 0.000 0.918 238 E CA -0.017 56.277 56.400 -0.177 0.000 0.765 238 E CB 1.429 31.023 29.700 -0.176 0.000 1.218 238 E HN 0.683 nan 8.360 nan 0.000 0.425 239 G N 1.963 110.656 108.800 -0.178 0.000 2.147 239 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 239 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 239 G C 0.003 174.990 174.900 0.144 0.000 1.005 239 G CA 0.225 45.288 45.100 -0.062 0.000 0.713 239 G HN 0.416 nan 8.290 nan 0.000 0.515 240 V N 0.369 120.484 119.914 0.335 0.000 2.649 240 V HA 0.463 4.583 4.120 0.000 0.000 0.292 240 V C 0.960 177.122 176.094 0.114 0.000 1.055 240 V CA -0.520 61.859 62.300 0.131 0.000 1.023 240 V CB 1.832 33.602 31.823 -0.088 0.000 0.992 240 V HN 0.238 nan 8.190 nan 0.000 0.480 241 V N 5.568 125.475 119.914 -0.012 0.000 2.383 241 V HA 0.406 4.526 4.120 0.000 0.000 0.275 241 V C -0.477 175.528 176.094 -0.149 0.000 1.036 241 V CA -0.303 62.036 62.300 0.066 0.000 0.889 241 V CB 0.866 32.733 31.823 0.074 0.000 0.985 241 V HN 0.611 nan 8.190 nan 0.000 0.459 242 F N 5.222 125.163 119.950 -0.014 0.000 2.411 242 F HA 0.558 5.085 4.527 0.000 0.000 0.352 242 F C 0.122 175.837 175.800 -0.142 0.000 1.123 242 F CA -0.683 57.273 58.000 -0.075 0.000 1.044 242 F CB 1.335 40.292 39.000 -0.071 0.000 1.135 242 F HN 0.214 nan 8.300 nan 0.000 0.461 243 L N 5.677 126.837 121.223 -0.104 0.000 2.264 243 L HA 0.430 4.770 4.340 0.000 0.000 0.287 243 L C -0.771 175.845 176.870 -0.423 0.000 1.039 243 L CA -0.385 54.279 54.840 -0.293 0.000 0.829 243 L CB 0.657 42.453 42.059 -0.439 0.000 1.211 243 L HN 0.495 nan 8.230 nan 0.000 0.427 244 L N 3.326 124.490 121.223 -0.099 0.000 2.262 244 L HA 0.396 4.736 4.340 0.000 0.000 0.288 244 L C -0.945 176.158 176.870 0.389 0.000 1.035 244 L CA -0.393 54.501 54.840 0.091 0.000 0.820 244 L CB 0.829 43.045 42.059 0.261 0.000 1.204 244 L HN 0.508 nan 8.230 nan 0.000 0.424 245 W N 3.222 124.676 121.300 0.257 0.000 2.417 245 W HA 0.666 5.326 4.660 0.000 0.000 0.315 245 W C 0.620 177.174 176.519 0.057 0.000 1.045 245 W CA -0.970 56.479 57.345 0.174 0.000 1.221 245 W CB 1.308 30.780 29.460 0.021 0.000 1.309 245 W HN 0.677 nan 8.180 nan 0.000 0.453 246 G N 1.264 110.138 108.800 0.123 0.000 2.675 246 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 246 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 246 G C 0.629 175.195 174.900 -0.557 0.000 1.215 246 G CA -0.378 44.702 45.100 -0.033 0.000 0.777 246 G HN 0.331 nan 8.290 nan 0.000 0.638 247 S N 0.066 115.594 115.700 -0.287 0.000 2.370 247 S HA -0.187 4.283 4.470 0.000 0.000 0.226 247 S C 1.852 176.430 174.600 -0.037 0.000 1.033 247 S CA 2.341 60.442 58.200 -0.164 0.000 1.011 247 S CB -0.368 62.849 63.200 0.028 0.000 0.852 247 S HN 0.778 nan 8.310 nan 0.000 0.457 248 Y N 2.195 122.454 120.300 -0.068 0.000 2.128 248 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 248 Y C 2.420 178.322 175.900 0.003 0.000 1.154 248 Y CA 1.203 59.295 58.100 -0.013 0.000 1.149 248 Y CB -0.737 37.724 38.460 0.001 0.000 0.976 248 Y HN 0.222 nan 8.280 nan 0.000 0.505 249 A N -0.730 122.219 122.820 0.216 0.000 1.930 249 A HA -0.176 4.144 4.320 0.000 0.000 0.217 249 A C 1.889 179.561 177.584 0.146 0.000 1.175 249 A CA 1.729 53.870 52.037 0.174 0.000 0.627 249 A CB -1.182 17.936 19.000 0.197 0.000 0.815 249 A HN 0.770 nan 8.150 nan 0.000 0.443 250 H N -0.186 118.934 119.070 0.083 0.000 2.321 250 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 250 H C 2.113 177.425 175.328 -0.026 0.000 1.087 250 H CA 1.493 57.564 56.048 0.039 0.000 1.319 250 H CB -0.002 29.799 29.762 0.064 0.000 1.379 250 H HN 0.452 nan 8.280 nan 0.000 0.501 251 K N 0.941 121.376 120.400 0.059 0.000 2.026 251 K HA -0.135 4.185 4.320 0.000 0.000 0.208 251 K C 2.204 178.740 176.600 -0.106 0.000 1.048 251 K CA 0.994 57.250 56.287 -0.052 0.000 0.929 251 K CB -0.026 32.396 32.500 -0.130 0.000 0.713 251 K HN 0.133 nan 8.250 nan 0.000 0.439 252 K N 0.601 120.905 120.400 -0.159 0.000 2.147 252 K HA -0.114 4.206 4.320 0.000 0.000 0.205 252 K C 1.886 178.434 176.600 -0.086 0.000 1.049 252 K CA 1.432 57.636 56.287 -0.139 0.000 0.936 252 K CB -0.143 32.285 32.500 -0.120 0.000 0.722 252 K HN 0.261 nan 8.250 nan 0.000 0.446 253 G N -0.401 108.364 108.800 -0.059 0.000 2.848 253 G HA2 -0.034 3.926 3.960 0.000 0.000 0.208 253 G HA3 -0.034 3.926 3.960 0.000 0.000 0.208 253 G C 1.264 176.084 174.900 -0.134 0.000 1.152 253 G CA 0.480 45.514 45.100 -0.110 0.000 0.789 253 G HN 0.354 nan 8.290 nan 0.000 0.531 254 A N 1.050 123.814 122.820 -0.093 0.000 2.019 254 A HA -0.065 4.255 4.320 0.000 0.000 0.219 254 A C 2.626 180.147 177.584 -0.104 0.000 1.164 254 A CA 2.342 54.328 52.037 -0.085 0.000 0.644 254 A CB -0.811 18.151 19.000 -0.063 0.000 0.805 254 A HN 0.492 nan 8.150 nan 0.000 0.449 255 T N -1.534 112.950 114.554 -0.117 0.000 2.962 255 T HA 0.105 4.455 4.350 0.000 0.000 0.270 255 T C 0.807 175.417 174.700 -0.151 0.000 1.088 255 T CA 0.378 62.410 62.100 -0.113 0.000 1.127 255 T CB -0.743 68.067 68.868 -0.098 0.000 0.883 255 T HN 0.334 nan 8.240 nan 0.000 0.493 256 I N 3.008 123.435 120.570 -0.237 0.000 2.683 256 I HA 0.037 4.207 4.170 0.000 0.000 0.286 256 I C 0.456 176.468 176.117 -0.175 0.000 1.175 256 I CA -0.126 60.978 61.300 -0.328 0.000 1.429 256 I CB 0.215 37.836 38.000 -0.631 0.000 1.371 256 I HN 0.139 nan 8.210 nan 0.000 0.569 257 D N 7.350 127.703 120.400 -0.078 0.000 2.359 257 D HA 0.009 4.649 4.640 0.000 0.000 0.250 257 D C 1.180 177.465 176.300 -0.025 0.000 1.264 257 D CA -0.148 53.834 54.000 -0.031 0.000 0.911 257 D CB 0.657 41.456 40.800 -0.003 0.000 1.056 257 D HN 0.321 nan 8.370 nan 0.000 0.499 258 R N 3.266 123.734 120.500 -0.054 0.000 2.241 258 R HA -0.133 4.207 4.340 0.000 0.000 0.224 258 R C 1.683 177.948 176.300 -0.058 0.000 1.101 258 R CA 0.471 56.544 56.100 -0.045 0.000 0.995 258 R CB -0.118 30.157 30.300 -0.042 0.000 0.870 258 R HN 0.486 nan 8.270 nan 0.000 0.463 259 K N 0.867 121.222 120.400 -0.076 0.000 2.305 259 K HA -0.012 4.308 4.320 0.000 0.000 0.199 259 K C 1.480 177.984 176.600 -0.161 0.000 1.047 259 K CA 0.709 56.940 56.287 -0.093 0.000 0.976 259 K CB 0.300 32.753 32.500 -0.079 0.000 0.765 259 K HN 0.035 nan 8.250 nan 0.000 0.474 260 R N -0.965 119.393 120.500 -0.238 0.000 2.307 260 R HA 0.168 4.508 4.340 0.000 0.000 0.200 260 R C 0.264 176.088 176.300 -0.794 0.000 0.893 260 R CA 0.044 55.856 56.100 -0.479 0.000 1.042 260 R CB 0.511 30.485 30.300 -0.543 0.000 1.059 260 R HN 0.160 nan 8.270 nan 0.000 0.530 261 H N -0.751 118.212 119.070 -0.179 0.000 2.908 261 H HA 0.358 4.914 4.556 -0.000 0.000 0.350 261 H C -0.578 174.594 175.328 -0.259 0.000 1.217 261 H CA -0.738 55.184 56.048 -0.209 0.000 1.168 261 H CB 1.396 31.218 29.762 0.100 0.000 1.891 261 H HN -0.016 nan 8.280 nan 0.000 0.566 262 H N 0.563 119.793 119.070 0.267 0.000 2.476 262 H HA 0.361 4.917 4.556 0.000 0.000 0.328 262 H C -0.497 174.932 175.328 0.168 0.000 1.073 262 H CA -0.536 55.597 56.048 0.142 0.000 1.229 262 H CB 1.679 31.492 29.762 0.084 0.000 1.432 262 H HN 0.101 nan 8.280 nan 0.000 0.477 263 V N 5.567 125.586 119.914 0.177 0.000 2.444 263 V HA 0.286 4.406 4.120 0.000 0.000 0.294 263 V C -0.023 176.069 176.094 -0.003 0.000 1.022 263 V CA -0.635 61.719 62.300 0.091 0.000 0.850 263 V CB 1.918 33.746 31.823 0.009 0.000 0.992 263 V HN 0.517 nan 8.190 nan 0.000 0.426 264 L N 5.103 126.277 121.223 -0.082 0.000 2.341 264 L HA 0.636 4.976 4.340 0.000 0.000 0.278 264 L C -0.326 176.480 176.870 -0.107 0.000 1.005 264 L CA -0.421 54.271 54.840 -0.246 0.000 0.818 264 L CB 1.970 43.624 42.059 -0.675 0.000 1.259 264 L HN 0.609 nan 8.230 nan 0.000 0.418 265 Q N 2.099 121.936 119.800 0.061 0.000 2.387 265 Q HA 0.896 5.236 4.340 0.000 0.000 0.273 265 Q C -1.025 175.229 176.000 0.424 0.000 1.089 265 Q CA -0.755 55.177 55.803 0.216 0.000 0.824 265 Q CB 3.186 31.798 28.738 -0.210 0.000 1.367 265 Q HN 0.759 nan 8.270 nan 0.000 0.443 266 A N 0.398 123.567 122.820 0.582 0.000 2.586 266 A HA 0.650 4.970 4.320 0.000 0.000 0.290 266 A C -0.773 177.091 177.584 0.467 0.000 1.086 266 A CA -0.671 51.587 52.037 0.368 0.000 0.665 266 A CB 0.458 19.478 19.000 0.034 0.000 1.279 266 A HN 0.563 nan 8.150 nan 0.000 0.423 267 V N -0.937 119.148 119.914 0.285 0.000 3.319 267 V HA 0.368 4.488 4.120 0.000 0.000 0.303 267 V C 0.831 177.053 176.094 0.212 0.000 1.094 267 V CA -0.427 62.021 62.300 0.248 0.000 1.106 267 V CB 0.205 32.130 31.823 0.169 0.000 1.099 267 V HN 0.963 nan 8.190 nan 0.000 0.476 268 H N 3.541 122.650 119.070 0.065 0.000 2.815 268 H HA 0.214 4.770 4.556 -0.000 0.000 0.350 268 H C -1.767 173.377 175.328 -0.307 0.000 1.080 268 H CA -1.202 54.830 56.048 -0.026 0.000 1.433 268 H CB 1.923 31.703 29.762 0.029 0.000 1.432 268 H HN 0.533 nan 8.280 nan 0.000 0.592 269 P HA -0.092 nan 4.420 nan 0.000 0.237 269 P C 0.542 177.630 177.300 -0.353 0.000 1.178 269 P CA 0.247 62.636 63.100 -1.184 0.000 0.766 269 P CB 0.111 30.660 31.700 -1.918 0.000 0.876 270 S N 1.290 117.091 115.700 0.168 0.000 2.558 270 S HA 0.052 4.522 4.470 0.000 0.000 0.288 270 S C -1.277 173.344 174.600 0.035 0.000 1.318 270 S CA -0.787 57.496 58.200 0.139 0.000 1.056 270 S CB 0.168 63.435 63.200 0.111 0.000 0.853 270 S HN -0.080 nan 8.310 nan 0.000 0.505 271 P HA -0.084 nan 4.420 nan 0.000 0.218 271 P C 1.191 178.559 177.300 0.114 0.000 1.146 271 P CA 1.105 64.255 63.100 0.083 0.000 0.813 271 P CB 0.003 31.753 31.700 0.083 0.000 0.778 272 L N -1.296 119.969 121.223 0.070 0.000 2.265 272 L HA -0.123 4.217 4.340 0.000 0.000 0.215 272 L C 1.831 178.746 176.870 0.074 0.000 1.117 272 L CA 1.890 56.766 54.840 0.060 0.000 0.782 272 L CB -0.594 41.480 42.059 0.026 0.000 0.914 272 L HN 0.184 nan 8.230 nan 0.000 0.441 273 S N -2.887 112.861 115.700 0.079 0.000 2.648 273 S HA 0.234 4.704 4.470 0.000 0.000 0.270 273 S C 1.841 176.487 174.600 0.076 0.000 1.080 273 S CA 0.217 58.468 58.200 0.085 0.000 1.159 273 S CB 0.277 63.528 63.200 0.085 0.000 1.091 273 S HN 0.131 nan 8.310 nan 0.000 0.605 274 A N 2.593 125.423 122.820 0.017 0.000 1.958 274 A HA -0.217 4.103 4.320 0.000 0.000 0.221 274 A C 1.895 179.421 177.584 -0.098 0.000 1.178 274 A CA 1.907 53.904 52.037 -0.067 0.000 0.642 274 A CB -1.254 17.621 19.000 -0.209 0.000 0.816 274 A HN 0.744 nan 8.150 nan 0.000 0.453 275 H N -1.054 118.044 119.070 0.048 0.000 2.556 275 H HA 0.073 4.629 4.556 0.000 0.000 0.268 275 H C 0.941 176.285 175.328 0.027 0.000 0.996 275 H CA 0.721 56.788 56.048 0.033 0.000 1.157 275 H CB 0.070 29.846 29.762 0.023 0.000 1.355 275 H HN 0.484 nan 8.280 nan 0.000 0.597 276 R N 0.128 120.697 120.500 0.116 0.000 2.480 276 R HA 0.162 4.502 4.340 0.000 0.000 0.277 276 R C 0.786 177.120 176.300 0.057 0.000 1.008 276 R CA 0.367 56.517 56.100 0.084 0.000 1.090 276 R CB 0.865 31.215 30.300 0.084 0.000 1.234 276 R HN 0.381 nan 8.270 nan 0.000 0.549 277 G N 0.023 108.839 108.800 0.028 0.000 3.110 277 G HA2 -0.275 3.685 3.960 0.000 0.000 0.205 277 G HA3 -0.275 3.685 3.960 0.000 0.000 0.205 277 G C 0.463 175.309 174.900 -0.090 0.000 1.019 277 G CA -0.393 44.699 45.100 -0.013 0.000 0.826 277 G HN 0.277 nan 8.290 nan 0.000 0.481 278 F N 2.031 121.857 119.950 -0.206 0.000 2.084 278 F HA 0.399 4.926 4.527 -0.000 0.000 0.296 278 F C 1.228 176.816 175.800 -0.353 0.000 1.111 278 F CA 0.869 58.655 58.000 -0.358 0.000 1.224 278 F CB -0.110 38.641 39.000 -0.415 0.000 0.991 278 F HN 0.029 nan 8.300 nan 0.000 0.471 279 L N 1.045 122.139 121.223 -0.216 0.000 2.500 279 L HA 0.221 4.561 4.340 0.000 0.000 0.272 279 L C 1.239 177.951 176.870 -0.264 0.000 1.149 279 L CA 0.628 55.313 54.840 -0.259 0.000 0.897 279 L CB -0.170 41.794 42.059 -0.159 0.000 1.178 279 L HN 0.591 nan 8.230 nan 0.000 0.473 280 G N 1.604 110.215 108.800 -0.316 0.000 2.195 280 G HA2 -0.299 3.661 3.960 0.000 0.000 0.224 280 G HA3 -0.299 3.661 3.960 0.000 0.000 0.224 280 G C 0.895 175.625 174.900 -0.284 0.000 0.990 280 G CA 0.165 45.127 45.100 -0.231 0.000 0.639 280 G HN 0.841 nan 8.290 nan 0.000 0.514 281 C N 0.486 119.500 119.300 -0.476 0.000 2.432 281 C HA 0.412 4.872 4.460 0.000 0.000 0.282 281 C C 1.803 176.583 174.990 -0.349 0.000 1.388 281 C CA 1.122 59.843 59.018 -0.495 0.000 1.777 281 C CB -0.920 26.256 27.740 -0.940 0.000 1.882 281 C HN 0.724 nan 8.230 nan 0.000 0.520 282 K N 0.084 120.266 120.400 -0.363 0.000 3.071 282 K HA -0.282 4.038 4.320 0.000 0.000 0.262 282 K C 0.436 176.932 176.600 -0.174 0.000 0.977 282 K CA 0.976 57.135 56.287 -0.213 0.000 0.721 282 K CB -2.084 30.345 32.500 -0.117 0.000 1.293 282 K HN 0.799 nan 8.250 nan 0.000 0.475 283 H N -1.143 117.609 119.070 -0.529 0.000 2.457 283 H HA -0.106 4.450 4.556 0.000 0.000 0.294 283 H C 1.667 176.629 175.328 -0.609 0.000 1.064 283 H CA 1.251 56.976 56.048 -0.538 0.000 1.330 283 H CB -0.022 29.414 29.762 -0.544 0.000 1.395 283 H HN 0.288 nan 8.280 nan 0.000 0.541 284 F N 0.625 120.403 119.950 -0.287 0.000 2.146 284 F HA -0.189 4.338 4.527 0.000 0.000 0.298 284 F C 2.898 178.579 175.800 -0.198 0.000 1.096 284 F CA 1.143 58.779 58.000 -0.606 0.000 1.275 284 F CB -0.569 37.716 39.000 -1.191 0.000 1.008 284 F HN 0.137 nan 8.300 nan 0.000 0.480 285 S N 0.021 115.728 115.700 0.012 0.000 2.395 285 S HA -0.111 4.359 4.470 0.000 0.000 0.225 285 S C 1.850 176.475 174.600 0.042 0.000 1.027 285 S CA 0.673 58.913 58.200 0.065 0.000 0.965 285 S CB -0.502 62.715 63.200 0.030 0.000 0.812 285 S HN 0.339 nan 8.310 nan 0.000 0.482 286 K N 1.719 122.110 120.400 -0.014 0.000 2.097 286 K HA 0.101 4.421 4.320 0.000 0.000 0.206 286 K C 2.540 179.122 176.600 -0.030 0.000 1.049 286 K CA 1.119 57.385 56.287 -0.036 0.000 0.933 286 K CB -0.536 31.924 32.500 -0.066 0.000 0.717 286 K HN 0.485 nan 8.250 nan 0.000 0.442 287 A N 2.091 124.910 122.820 -0.001 0.000 1.877 287 A HA -0.201 4.119 4.320 0.000 0.000 0.216 287 A C 1.823 179.469 177.584 0.103 0.000 1.186 287 A CA 1.702 53.774 52.037 0.058 0.000 0.620 287 A CB -0.493 18.607 19.000 0.166 0.000 0.822 287 A HN 0.224 nan 8.150 nan 0.000 0.443 288 N N 0.098 118.903 118.700 0.176 0.000 2.244 288 N HA -0.092 4.648 4.740 0.000 0.000 0.183 288 N C 1.785 177.330 175.510 0.058 0.000 1.016 288 N CA 1.308 54.441 53.050 0.139 0.000 0.866 288 N CB -0.694 37.912 38.487 0.199 0.000 0.980 288 N HN 0.491 nan 8.380 nan 0.000 0.430 289 G N 0.983 109.802 108.800 0.031 0.000 2.402 289 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 289 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 289 G C 1.671 176.542 174.900 -0.049 0.000 1.162 289 G CA 0.302 45.397 45.100 -0.008 0.000 0.777 289 G HN 0.233 nan 8.290 nan 0.000 0.539 290 L N -0.095 121.074 121.223 -0.089 0.000 2.093 290 L HA 0.032 4.372 4.340 0.000 0.000 0.208 290 L C 2.884 179.708 176.870 -0.077 0.000 1.085 290 L CA 0.441 55.161 54.840 -0.200 0.000 0.755 290 L CB -0.336 41.529 42.059 -0.323 0.000 0.904 290 L HN 0.178 nan 8.230 nan 0.000 0.435 291 L N -0.376 120.846 121.223 -0.002 0.000 2.017 291 L HA -0.228 4.112 4.340 0.000 0.000 0.208 291 L C 2.646 179.530 176.870 0.023 0.000 1.073 291 L CA 1.456 56.316 54.840 0.033 0.000 0.745 291 L CB -0.508 41.570 42.059 0.031 0.000 0.894 291 L HN 0.209 nan 8.230 nan 0.000 0.432 292 K N -0.134 120.273 120.400 0.012 0.000 2.063 292 K HA -0.232 4.088 4.320 0.000 0.000 0.208 292 K C 2.038 178.642 176.600 0.008 0.000 1.048 292 K CA 1.282 57.575 56.287 0.011 0.000 0.928 292 K CB -0.364 32.142 32.500 0.009 0.000 0.713 292 K HN 0.077 nan 8.250 nan 0.000 0.442 293 L N 1.140 122.361 121.223 -0.004 0.000 2.079 293 L HA -0.142 4.198 4.340 0.000 0.000 0.210 293 L C 1.535 178.420 176.870 0.025 0.000 1.081 293 L CA 1.751 56.590 54.840 -0.003 0.000 0.752 293 L CB -0.246 41.791 42.059 -0.037 0.000 0.896 293 L HN -0.037 nan 8.230 nan 0.000 0.433 294 S N 0.062 115.791 115.700 0.048 0.000 2.701 294 S HA 0.282 4.752 4.470 0.000 0.000 0.220 294 S C 1.167 175.791 174.600 0.041 0.000 0.954 294 S CA 0.487 58.728 58.200 0.068 0.000 0.936 294 S CB -0.638 62.633 63.200 0.117 0.000 0.777 294 S HN 0.733 nan 8.310 nan 0.000 0.518 295 G N 1.908 110.725 108.800 0.028 0.000 2.273 295 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 295 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 295 G C -0.010 174.903 174.900 0.021 0.000 1.047 295 G CA 0.397 45.509 45.100 0.020 0.000 0.869 295 G HN 0.472 nan 8.290 nan 0.000 0.502 296 T N -0.041 114.526 114.554 0.023 0.000 2.887 296 T HA 0.501 4.851 4.350 0.000 0.000 0.288 296 T C 0.047 174.754 174.700 0.012 0.000 1.021 296 T CA -0.725 61.387 62.100 0.020 0.000 1.000 296 T CB 1.949 70.833 68.868 0.027 0.000 1.034 296 T HN 0.331 nan 8.240 nan 0.000 0.467 297 E N 3.592 123.795 120.200 0.005 0.000 2.376 297 E HA 0.137 4.487 4.350 0.000 0.000 0.266 297 E C -1.949 174.641 176.600 -0.017 0.000 1.009 297 E CA -1.385 55.014 56.400 -0.002 0.000 0.902 297 E CB 0.421 30.118 29.700 -0.004 0.000 0.972 297 E HN 0.329 nan 8.360 nan 0.000 0.439 298 P HA 0.076 nan 4.420 nan 0.000 0.274 298 P C -0.360 176.869 177.300 -0.117 0.000 1.256 298 P CA -0.266 62.814 63.100 -0.034 0.000 0.795 298 P CB 0.791 32.497 31.700 0.010 0.000 1.038 299 I N 1.867 122.286 120.570 -0.251 0.000 2.428 299 I HA 0.107 4.277 4.170 0.000 0.000 0.289 299 I C 1.025 176.827 176.117 -0.525 0.000 1.019 299 I CA -0.258 60.716 61.300 -0.545 0.000 1.351 299 I CB -0.291 36.982 38.000 -1.212 0.000 1.412 299 I HN 0.369 nan 8.210 nan 0.000 0.513 300 N N 6.030 124.538 118.700 -0.319 0.000 2.602 300 N HA 0.057 4.797 4.740 0.000 0.000 0.238 300 N C 0.532 176.022 175.510 -0.034 0.000 1.084 300 N CA -0.303 52.689 53.050 -0.096 0.000 0.952 300 N CB 0.147 38.640 38.487 0.011 0.000 1.244 300 N HN 0.426 nan 8.380 nan 0.000 0.512 301 W N 2.096 123.458 121.300 0.103 0.000 2.468 301 W HA -0.013 4.647 4.660 -0.000 0.000 0.262 301 W C 1.763 178.634 176.519 0.587 0.000 1.241 301 W CA 0.062 57.498 57.345 0.153 0.000 1.232 301 W CB 0.148 29.531 29.460 -0.129 0.000 1.124 301 W HN 0.403 nan 8.180 nan 0.000 0.597 302 R N 0.325 121.173 120.500 0.581 0.000 2.193 302 R HA 0.117 4.457 4.340 0.000 0.000 0.213 302 R C 1.390 177.829 176.300 0.232 0.000 1.055 302 R CA 0.697 57.026 56.100 0.383 0.000 0.995 302 R CB -0.518 29.901 30.300 0.197 0.000 0.893 302 R HN -0.038 nan 8.270 nan 0.000 0.459 303 A N 2.254 125.231 122.820 0.262 0.000 3.030 303 A HA 0.217 4.537 4.320 0.000 0.000 0.273 303 A C 0.059 177.761 177.584 0.196 0.000 1.841 303 A CA 0.230 52.376 52.037 0.183 0.000 1.479 303 A CB -0.610 18.480 19.000 0.150 0.000 1.048 303 A HN 0.129 nan 8.150 nan 0.000 0.612 304 L N 0.000 121.301 121.223 0.131 0.000 2.949 304 L HA 0.000 4.340 4.340 0.000 0.000 0.249 304 L CA 0.000 54.894 54.840 0.089 0.000 0.813 304 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502