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 3f0y_1_C DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTEANCQM MDSSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNNFNMLTT YRNINFTAEL FFDSAGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE AITNAKSFMP STTAYPFNNN SREKENYIYG TCHYTASDHT AFPIDISVML DATA SEQUENCE NQRAIRADTS YCIRITWSWN TGDAPEGQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.242 176.300 -0.097 0.000 2.045 128 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 128 D CB 0.000 40.754 40.800 -0.076 0.000 0.688 129 D N 1.960 122.304 120.400 -0.094 0.000 2.277 129 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 129 D C 1.224 177.439 176.300 -0.142 0.000 0.962 129 D CA 0.759 54.695 54.000 -0.108 0.000 0.865 129 D CB 0.356 41.099 40.800 -0.095 0.000 0.939 129 D HN 0.275 nan 8.370 nan 0.000 0.510 130 N N 0.392 119.003 118.700 -0.149 0.000 2.272 130 N HA -0.127 4.612 4.740 -0.000 0.000 0.185 130 N C 1.922 177.274 175.510 -0.263 0.000 1.014 130 N CA 0.945 53.887 53.050 -0.179 0.000 0.870 130 N CB -0.358 38.058 38.487 -0.118 0.000 0.975 130 N HN 0.567 nan 8.380 nan 0.000 0.433 131 I N -2.376 117.972 120.570 -0.371 0.000 3.291 131 I HA 0.059 4.229 4.170 -0.000 0.000 0.279 131 I C 0.868 176.838 176.117 -0.246 0.000 1.294 131 I CA 0.827 61.669 61.300 -0.762 0.000 1.428 131 I CB -0.151 37.496 38.000 -0.588 0.000 1.070 131 I HN -0.160 nan 8.210 nan 0.000 0.478 132 N N 1.224 119.868 118.700 -0.093 0.000 2.467 132 N HA 0.043 4.783 4.740 -0.000 0.000 0.184 132 N C 0.018 175.658 175.510 0.216 0.000 1.106 132 N CA 0.493 53.567 53.050 0.040 0.000 0.892 132 N CB 0.177 38.623 38.487 -0.069 0.000 0.969 132 N HN 0.376 nan 8.380 nan 0.000 0.454 133 T N 1.117 115.731 114.554 0.099 0.000 2.797 133 T HA 0.431 4.781 4.350 -0.000 0.000 0.279 133 T C -0.687 173.956 174.700 -0.095 0.000 0.991 133 T CA -0.463 61.612 62.100 -0.042 0.000 0.979 133 T CB 2.003 70.629 68.868 -0.405 0.000 0.943 133 T HN -0.135 nan 8.240 nan 0.000 0.444 134 L N 6.163 127.151 121.223 -0.391 0.000 2.342 134 L HA 0.790 5.130 4.340 -0.000 0.000 0.276 134 L C -1.451 175.378 176.870 -0.068 0.000 0.997 134 L CA -0.290 54.237 54.840 -0.523 0.000 0.838 134 L CB 0.680 41.914 42.059 -1.376 0.000 1.224 134 L HN 0.784 nan 8.230 nan 0.000 0.416 135 W N 2.804 124.010 121.300 -0.158 0.000 2.961 135 W HA 0.522 5.183 4.660 0.001 0.000 0.368 135 W C 0.026 176.521 176.519 -0.040 0.000 1.213 135 W CA -0.444 56.865 57.345 -0.061 0.000 1.173 135 W CB 0.350 29.800 29.460 -0.017 0.000 1.487 135 W HN 0.463 nan 8.180 nan 0.000 0.585 136 T N -0.702 113.790 114.554 -0.104 0.000 3.081 136 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 136 T C 0.967 175.321 174.700 -0.578 0.000 1.100 136 T CA 0.798 62.739 62.100 -0.265 0.000 1.038 136 T CB -0.679 68.079 68.868 -0.183 0.000 0.962 136 T HN 1.939 nan 8.240 nan 0.000 0.516 137 G N 0.780 108.754 108.800 -1.376 0.000 2.781 137 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.683 137 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.683 137 G C -0.663 173.655 174.900 -0.970 0.000 1.390 137 G CA -0.643 43.589 45.100 -1.448 0.000 0.850 137 G HN 0.640 nan 8.290 nan 0.000 0.557 138 V N 1.498 120.986 119.914 -0.709 0.000 2.461 138 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 138 V C 1.086 177.072 176.094 -0.179 0.000 1.047 138 V CA 0.694 62.805 62.300 -0.315 0.000 0.955 138 V CB 1.169 32.917 31.823 -0.125 0.000 0.988 138 V HN 1.700 nan 8.190 nan 0.000 0.471 139 N N 4.248 122.880 118.700 -0.113 0.000 2.666 139 N HA -0.139 4.601 4.740 -0.000 0.000 0.274 139 N C -2.466 172.990 175.510 -0.090 0.000 1.043 139 N CA 0.024 53.033 53.050 -0.068 0.000 0.782 139 N CB -0.570 37.916 38.487 -0.003 0.000 0.912 139 N HN 0.497 nan 8.380 nan 0.000 0.556 140 P HA 0.016 nan 4.420 nan 0.000 0.265 140 P C 0.953 178.208 177.300 -0.075 0.000 1.187 140 P CA -0.098 62.936 63.100 -0.110 0.000 0.766 140 P CB 0.507 32.131 31.700 -0.127 0.000 0.820 141 T N 0.114 114.632 114.554 -0.059 0.000 2.720 141 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 141 T C 0.675 175.348 174.700 -0.044 0.000 1.037 141 T CA 1.480 63.555 62.100 -0.042 0.000 1.144 141 T CB -0.196 68.652 68.868 -0.033 0.000 0.864 141 T HN 0.472 nan 8.240 nan 0.000 0.444 142 E N 0.297 120.465 120.200 -0.053 0.000 2.235 142 E HA 0.637 4.986 4.350 -0.000 0.000 0.265 142 E C -0.475 176.082 176.600 -0.072 0.000 0.940 142 E CA -0.787 55.581 56.400 -0.055 0.000 0.819 142 E CB 1.369 31.040 29.700 -0.048 0.000 1.206 142 E HN 0.246 nan 8.360 nan 0.000 0.409 143 A N 2.221 124.994 122.820 -0.078 0.000 2.548 143 A HA 0.006 4.326 4.320 -0.000 0.000 0.247 143 A C 0.753 178.276 177.584 -0.102 0.000 1.067 143 A CA -0.056 51.919 52.037 -0.104 0.000 0.757 143 A CB -0.391 18.540 19.000 -0.115 0.000 0.996 143 A HN 0.608 nan 8.150 nan 0.000 0.504 144 N N 0.842 119.473 118.700 -0.115 0.000 2.205 144 N HA 0.101 4.841 4.740 -0.000 0.000 0.201 144 N C -0.308 175.142 175.510 -0.100 0.000 1.128 144 N CA 0.159 53.149 53.050 -0.099 0.000 0.867 144 N CB 0.037 38.464 38.487 -0.101 0.000 0.996 144 N HN 0.487 nan 8.380 nan 0.000 0.503 145 C N 0.475 119.697 119.300 -0.129 0.000 2.609 145 C HA 0.483 4.943 4.460 -0.000 0.000 0.313 145 C C -1.215 173.679 174.990 -0.160 0.000 1.175 145 C CA -0.662 58.277 59.018 -0.132 0.000 1.434 145 C CB 1.072 28.722 27.740 -0.149 0.000 2.005 145 C HN 0.471 nan 8.230 nan 0.000 0.471 146 Q N 4.688 124.419 119.800 -0.115 0.000 2.509 146 Q HA 0.294 4.634 4.340 -0.000 0.000 0.236 146 Q C 0.358 176.302 176.000 -0.093 0.000 1.073 146 Q CA -0.405 55.330 55.803 -0.112 0.000 0.867 146 Q CB 1.095 29.796 28.738 -0.063 0.000 1.181 146 Q HN 0.910 nan 8.270 nan 0.000 0.526 147 M N 3.045 122.543 119.600 -0.171 0.000 2.193 147 M HA 0.130 4.610 4.480 -0.000 0.000 0.265 147 M C -0.020 176.296 176.300 0.028 0.000 1.071 147 M CA 1.528 56.779 55.300 -0.082 0.000 1.140 147 M CB 0.479 32.917 32.600 -0.270 0.000 1.369 147 M HN 0.557 nan 8.290 nan 0.000 0.423 148 M N 0.543 120.142 119.600 -0.001 0.000 2.264 148 M HA 0.163 4.643 4.480 -0.000 0.000 0.352 148 M C 0.310 176.621 176.300 0.019 0.000 1.173 148 M CA -0.575 54.752 55.300 0.045 0.000 1.075 148 M CB 1.081 33.715 32.600 0.058 0.000 1.621 148 M HN -0.037 nan 8.290 nan 0.000 0.457 149 D N 0.512 120.929 120.400 0.028 0.000 2.178 149 D HA -0.116 4.523 4.640 -0.000 0.000 0.202 149 D C 1.919 178.222 176.300 0.005 0.000 0.974 149 D CA 1.518 55.528 54.000 0.016 0.000 0.841 149 D CB -0.053 40.759 40.800 0.020 0.000 0.953 149 D HN 0.684 nan 8.370 nan 0.000 0.478 150 S N -0.408 115.294 115.700 0.004 0.000 2.474 150 S HA -0.018 4.451 4.470 -0.000 0.000 0.235 150 S C 1.127 175.725 174.600 -0.003 0.000 0.997 150 S CA -0.076 58.123 58.200 -0.002 0.000 0.949 150 S CB -0.156 63.040 63.200 -0.006 0.000 0.766 150 S HN -0.084 nan 8.310 nan 0.000 0.517 151 S N 2.339 118.037 115.700 -0.005 0.000 2.564 151 S HA 0.184 4.654 4.470 -0.000 0.000 0.278 151 S C 0.863 175.454 174.600 -0.016 0.000 1.333 151 S CA -0.500 57.692 58.200 -0.013 0.000 1.048 151 S CB 0.754 63.937 63.200 -0.028 0.000 0.900 151 S HN 0.357 nan 8.310 nan 0.000 0.505 152 E N 1.057 121.247 120.200 -0.016 0.000 2.435 152 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 152 E C 0.746 177.333 176.600 -0.022 0.000 1.029 152 E CA 0.234 56.625 56.400 -0.016 0.000 0.865 152 E CB 0.147 29.839 29.700 -0.013 0.000 0.833 152 E HN 0.686 nan 8.360 nan 0.000 0.510 153 S N -0.472 115.210 115.700 -0.030 0.000 2.757 153 S HA 0.319 4.789 4.470 -0.000 0.000 0.285 153 S C -0.517 174.049 174.600 -0.057 0.000 1.196 153 S CA -1.054 57.123 58.200 -0.038 0.000 0.856 153 S CB 0.752 63.932 63.200 -0.034 0.000 1.212 153 S HN -0.165 nan 8.310 nan 0.000 0.516 154 N N 2.432 121.092 118.700 -0.067 0.000 2.412 154 N HA 0.213 4.953 4.740 -0.000 0.000 0.258 154 N C -0.094 175.344 175.510 -0.120 0.000 1.236 154 N CA 0.518 53.509 53.050 -0.098 0.000 0.882 154 N CB 0.350 38.782 38.487 -0.093 0.000 1.066 154 N HN 0.773 nan 8.380 nan 0.000 0.465 155 D N -1.144 119.145 120.400 -0.186 0.000 2.469 155 D HA 0.112 4.752 4.640 -0.000 0.000 0.213 155 D C 0.322 176.404 176.300 -0.364 0.000 1.135 155 D CA -0.311 53.559 54.000 -0.217 0.000 0.834 155 D CB -0.453 40.231 40.800 -0.193 0.000 1.009 155 D HN 0.492 nan 8.370 nan 0.000 0.507 156 C N -1.218 117.844 119.300 -0.398 0.000 3.295 156 C HA 0.710 5.170 4.460 -0.000 0.000 0.341 156 C C -1.562 173.259 174.990 -0.281 0.000 1.418 156 C CA -1.306 57.450 59.018 -0.436 0.000 1.240 156 C CB 1.367 28.578 27.740 -0.881 0.000 1.562 156 C HN -0.026 nan 8.230 nan 0.000 0.457 157 K N 1.113 121.376 120.400 -0.228 0.000 2.293 157 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 157 K C -1.052 175.417 176.600 -0.217 0.000 1.010 157 K CA -0.373 55.801 56.287 -0.189 0.000 0.875 157 K CB 1.572 33.984 32.500 -0.147 0.000 1.106 157 K HN 0.587 nan 8.250 nan 0.000 0.450 158 L N 5.298 126.406 121.223 -0.191 0.000 2.278 158 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 158 L C -0.787 175.969 176.870 -0.190 0.000 1.072 158 L CA -0.281 54.464 54.840 -0.158 0.000 0.819 158 L CB 0.370 42.392 42.059 -0.062 0.000 1.176 158 L HN 0.490 nan 8.230 nan 0.000 0.435 159 I N 6.873 127.247 120.570 -0.326 0.000 2.297 159 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 159 I C -0.489 175.558 176.117 -0.117 0.000 1.033 159 I CA -0.462 60.618 61.300 -0.367 0.000 1.253 159 I CB 0.939 38.406 38.000 -0.888 0.000 1.396 159 I HN 0.481 nan 8.210 nan 0.000 0.476 160 L N 6.988 128.235 121.223 0.040 0.000 2.406 160 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 160 L C -0.496 176.538 176.870 0.273 0.000 0.980 160 L CA 0.192 55.141 54.840 0.181 0.000 0.831 160 L CB 2.007 44.167 42.059 0.168 0.000 1.253 160 L HN 0.523 nan 8.230 nan 0.000 0.406 161 T N 6.308 121.084 114.554 0.371 0.000 2.809 161 T HA 0.583 4.933 4.350 -0.000 0.000 0.284 161 T C -0.532 174.271 174.700 0.172 0.000 0.992 161 T CA -0.282 62.036 62.100 0.363 0.000 0.957 161 T CB 0.905 70.034 68.868 0.434 0.000 0.942 161 T HN 0.413 nan 8.240 nan 0.000 0.439 162 L N 3.587 124.862 121.223 0.087 0.000 2.298 162 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 162 L C -0.595 176.333 176.870 0.096 0.000 1.013 162 L CA -1.044 53.818 54.840 0.036 0.000 0.824 162 L CB 1.443 43.543 42.059 0.067 0.000 1.221 162 L HN 0.331 nan 8.230 nan 0.000 0.418 163 V N 3.237 123.157 119.914 0.009 0.000 2.448 163 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 163 V C 0.098 176.164 176.094 -0.046 0.000 1.025 163 V CA -0.996 61.313 62.300 0.014 0.000 0.859 163 V CB 1.940 33.709 31.823 -0.090 0.000 0.988 163 V HN 0.627 nan 8.190 nan 0.000 0.431 164 K N 2.537 122.904 120.400 -0.055 0.000 2.383 164 K HA 0.362 4.682 4.320 -0.000 0.000 0.286 164 K C -0.176 176.346 176.600 -0.131 0.000 1.051 164 K CA 0.162 56.334 56.287 -0.192 0.000 0.974 164 K CB 0.485 32.789 32.500 -0.327 0.000 0.968 164 K HN 0.716 nan 8.250 nan 0.000 0.475 165 T N 2.727 117.213 114.554 -0.114 0.000 3.241 165 T HA 0.290 4.639 4.350 -0.000 0.000 0.387 165 T C 0.537 175.208 174.700 -0.047 0.000 1.451 165 T CA -0.103 61.964 62.100 -0.055 0.000 1.363 165 T CB 1.028 69.904 68.868 0.013 0.000 1.074 165 T HN 0.940 nan 8.240 nan 0.000 0.598 166 G N 2.918 111.680 108.800 -0.063 0.000 2.591 166 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.298 166 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.298 166 G C 1.311 176.175 174.900 -0.061 0.000 1.195 166 G CA 0.287 45.354 45.100 -0.056 0.000 0.989 166 G HN 1.005 nan 8.290 nan 0.000 0.551 167 A N -0.216 122.581 122.820 -0.038 0.000 2.209 167 A HA 0.545 4.865 4.320 -0.000 0.000 0.212 167 A C 1.316 178.889 177.584 -0.017 0.000 1.158 167 A CA 1.540 53.561 52.037 -0.027 0.000 0.742 167 A CB -0.296 18.698 19.000 -0.010 0.000 0.790 167 A HN 0.754 nan 8.150 nan 0.000 0.472 168 L N -1.269 119.939 121.223 -0.025 0.000 2.332 168 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 168 L C -0.575 176.201 176.870 -0.156 0.000 1.016 168 L CA -1.027 53.795 54.840 -0.031 0.000 0.809 168 L CB 1.822 43.930 42.059 0.081 0.000 1.280 168 L HN -0.131 nan 8.230 nan 0.000 0.447 169 V N -0.077 119.616 119.914 -0.370 0.000 2.435 169 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 169 V C -0.076 175.631 176.094 -0.646 0.000 1.030 169 V CA -0.428 61.551 62.300 -0.535 0.000 0.881 169 V CB 1.884 33.205 31.823 -0.838 0.000 0.983 169 V HN 0.750 nan 8.190 nan 0.000 0.445 170 T N 5.009 119.241 114.554 -0.537 0.000 2.723 170 T HA 0.528 4.878 4.350 -0.000 0.000 0.297 170 T C 0.160 174.480 174.700 -0.633 0.000 0.925 170 T CA -0.109 61.510 62.100 -0.801 0.000 1.030 170 T CB 0.825 69.383 68.868 -0.515 0.000 0.905 170 T HN 0.843 nan 8.240 nan 0.000 0.502 171 A N 4.028 126.320 122.820 -0.880 0.000 2.249 171 A HA 0.695 5.015 4.320 -0.000 0.000 0.314 171 A C -0.779 176.501 177.584 -0.505 0.000 1.290 171 A CA -0.661 50.912 52.037 -0.773 0.000 0.893 171 A CB 0.115 18.221 19.000 -1.491 0.000 1.165 171 A HN 0.822 nan 8.150 nan 0.000 0.530 172 F N 3.804 123.609 119.950 -0.240 0.000 2.403 172 F HA 0.608 5.135 4.527 0.000 0.000 0.355 172 F C -0.832 175.083 175.800 0.192 0.000 1.119 172 F CA -0.676 57.314 58.000 -0.016 0.000 1.007 172 F CB 1.527 40.544 39.000 0.028 0.000 1.194 172 F HN 0.448 nan 8.300 nan 0.000 0.443 173 V N 8.313 128.230 119.914 0.005 0.000 2.808 173 V HA 0.716 4.836 4.120 -0.000 0.000 0.308 173 V C -1.889 174.448 176.094 0.405 0.000 1.099 173 V CA -0.434 62.018 62.300 0.254 0.000 0.920 173 V CB 1.968 34.075 31.823 0.473 0.000 1.014 173 V HN 0.784 nan 8.190 nan 0.000 0.425 174 Y N 3.657 124.063 120.300 0.178 0.000 2.725 174 Y HA 0.868 5.418 4.550 -0.000 0.000 0.333 174 Y C -1.591 174.345 175.900 0.061 0.000 1.242 174 Y CA -1.379 56.831 58.100 0.184 0.000 1.059 174 Y CB 1.440 39.947 38.460 0.078 0.000 1.306 174 Y HN 0.369 nan 8.280 nan 0.000 0.454 175 V N 2.483 122.411 119.914 0.023 0.000 2.680 175 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 175 V C -0.565 175.555 176.094 0.044 0.000 1.052 175 V CA -0.835 61.388 62.300 -0.129 0.000 0.908 175 V CB 1.803 33.460 31.823 -0.276 0.000 1.001 175 V HN 0.691 nan 8.190 nan 0.000 0.431 176 I N 3.276 123.834 120.570 -0.020 0.000 2.420 176 I HA 0.481 4.651 4.170 -0.000 0.000 0.282 176 I C 0.912 177.043 176.117 0.023 0.000 1.019 176 I CA -0.324 61.013 61.300 0.062 0.000 1.130 176 I CB 1.609 39.641 38.000 0.052 0.000 1.262 176 I HN 0.764 nan 8.210 nan 0.000 0.454 177 G N 4.113 113.011 108.800 0.162 0.000 2.491 177 G HA2 0.380 4.340 3.960 -0.000 0.000 0.242 177 G HA3 0.380 4.340 3.960 -0.000 0.000 0.242 177 G C 0.522 175.477 174.900 0.092 0.000 1.266 177 G CA -0.164 45.081 45.100 0.240 0.000 0.844 177 G HN 0.428 nan 8.290 nan 0.000 0.571 178 V N 1.302 121.231 119.914 0.025 0.000 3.029 178 V HA 0.100 4.220 4.120 -0.000 0.000 0.230 178 V C 1.668 177.775 176.094 0.021 0.000 1.254 178 V CA 1.116 63.414 62.300 -0.003 0.000 1.276 178 V CB -0.106 31.680 31.823 -0.062 0.000 1.080 178 V HN 0.878 nan 8.190 nan 0.000 0.495 179 S N 1.133 116.844 115.700 0.019 0.000 2.576 179 S HA 0.099 4.569 4.470 -0.000 0.000 0.276 179 S C 0.851 175.491 174.600 0.068 0.000 1.339 179 S CA -0.091 58.128 58.200 0.032 0.000 1.039 179 S CB 0.717 63.928 63.200 0.018 0.000 0.902 179 S HN 0.352 nan 8.310 nan 0.000 0.516 180 N N 2.787 121.510 118.700 0.040 0.000 2.104 180 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 180 N C 1.352 176.885 175.510 0.039 0.000 1.024 180 N CA 1.445 54.514 53.050 0.032 0.000 0.853 180 N CB -0.684 37.814 38.487 0.019 0.000 1.008 180 N HN 0.656 nan 8.380 nan 0.000 0.424 181 N N 0.152 118.880 118.700 0.048 0.000 2.120 181 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 181 N C 1.565 177.105 175.510 0.049 0.000 1.024 181 N CA 0.602 53.680 53.050 0.048 0.000 0.852 181 N CB -0.533 37.978 38.487 0.040 0.000 1.003 181 N HN 0.258 nan 8.380 nan 0.000 0.424 182 F N 2.121 122.021 119.950 -0.083 0.000 2.163 182 F HA 0.003 4.528 4.527 -0.003 0.000 0.297 182 F C 1.888 177.611 175.800 -0.129 0.000 1.094 182 F CA 1.020 58.932 58.000 -0.147 0.000 1.290 182 F CB -0.247 38.636 39.000 -0.195 0.000 1.017 182 F HN -0.057 nan 8.300 nan 0.000 0.483 183 N N 0.094 118.766 118.700 -0.046 0.000 2.223 183 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 183 N C 1.710 177.132 175.510 -0.147 0.000 1.016 183 N CA 1.218 54.197 53.050 -0.117 0.000 0.863 183 N CB -0.330 38.159 38.487 0.004 0.000 0.983 183 N HN 0.292 nan 8.380 nan 0.000 0.429 184 M N 0.508 120.064 119.600 -0.073 0.000 2.630 184 M HA 0.076 4.556 4.480 -0.000 0.000 0.254 184 M C 1.646 177.984 176.300 0.064 0.000 1.092 184 M CA 0.295 55.584 55.300 -0.018 0.000 1.087 184 M CB -0.689 31.936 32.600 0.040 0.000 1.453 184 M HN 0.122 nan 8.290 nan 0.000 0.509 185 L N 0.111 121.319 121.223 -0.025 0.000 2.187 185 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 185 L C 2.306 179.311 176.870 0.226 0.000 1.100 185 L CA 1.629 56.520 54.840 0.086 0.000 0.765 185 L CB -1.179 40.748 42.059 -0.220 0.000 0.904 185 L HN 0.415 nan 8.230 nan 0.000 0.437 186 T N -4.687 109.842 114.554 -0.042 0.000 3.098 186 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 186 T C 1.595 176.169 174.700 -0.210 0.000 1.145 186 T CA 1.165 63.107 62.100 -0.264 0.000 1.092 186 T CB -0.629 67.868 68.868 -0.619 0.000 0.908 186 T HN 0.467 nan 8.240 nan 0.000 0.526 187 T N -1.977 112.501 114.554 -0.126 0.000 3.129 187 T HA 0.251 4.601 4.350 -0.000 0.000 0.251 187 T C -0.039 174.455 174.700 -0.343 0.000 1.117 187 T CA -0.527 61.414 62.100 -0.264 0.000 1.034 187 T CB -0.581 68.068 68.868 -0.366 0.000 0.968 187 T HN 0.474 nan 8.240 nan 0.000 0.526 188 Y N 0.467 120.800 120.300 0.054 0.000 2.487 188 Y HA 0.591 5.139 4.550 -0.003 0.000 0.337 188 Y C 1.597 177.645 175.900 0.246 0.000 1.076 188 Y CA -1.515 56.642 58.100 0.096 0.000 1.115 188 Y CB 1.533 40.016 38.460 0.038 0.000 1.235 188 Y HN -0.253 nan 8.280 nan 0.000 0.468 189 R N 0.289 121.001 120.500 0.352 0.000 2.127 189 R HA 0.011 4.351 4.340 -0.000 0.000 0.217 189 R C -0.148 176.358 176.300 0.342 0.000 1.074 189 R CA 0.609 56.927 56.100 0.363 0.000 0.991 189 R CB 0.163 30.596 30.300 0.222 0.000 0.895 189 R HN 0.396 nan 8.270 nan 0.000 0.450 190 N N 0.809 119.586 118.700 0.127 0.000 2.573 190 N HA 0.226 4.966 4.740 -0.000 0.000 0.262 190 N C -1.589 173.744 175.510 -0.295 0.000 1.029 190 N CA -0.202 52.800 53.050 -0.079 0.000 0.882 190 N CB 0.789 39.263 38.487 -0.021 0.000 1.204 190 N HN -0.095 nan 8.380 nan 0.000 0.519 191 I N 2.232 122.382 120.570 -0.700 0.000 2.686 191 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 191 I C -0.709 175.010 176.117 -0.663 0.000 1.114 191 I CA -0.722 60.122 61.300 -0.761 0.000 1.038 191 I CB 1.817 39.112 38.000 -1.174 0.000 1.238 191 I HN 0.618 nan 8.210 nan 0.000 0.420 192 N N 4.518 123.016 118.700 -0.336 0.000 2.264 192 N HA 0.781 5.521 4.740 -0.000 0.000 0.288 192 N C -1.335 174.179 175.510 0.006 0.000 1.094 192 N CA -0.686 52.219 53.050 -0.241 0.000 0.817 192 N CB 2.240 40.620 38.487 -0.177 0.000 1.604 192 N HN 0.340 nan 8.380 nan 0.000 0.473 193 F N -2.277 117.704 119.950 0.051 0.000 2.601 193 F HA 0.818 5.346 4.527 0.001 0.000 0.309 193 F C -1.286 174.676 175.800 0.269 0.000 1.089 193 F CA -0.831 57.258 58.000 0.148 0.000 0.940 193 F CB 1.959 41.086 39.000 0.211 0.000 1.273 193 F HN 0.356 nan 8.300 nan 0.000 0.450 194 T N 1.831 116.606 114.554 0.370 0.000 2.848 194 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 194 T C -0.707 174.170 174.700 0.295 0.000 0.995 194 T CA -0.611 61.640 62.100 0.253 0.000 0.970 194 T CB 1.606 70.530 68.868 0.092 0.000 0.976 194 T HN 0.956 nan 8.240 nan 0.000 0.441 195 A N 3.305 126.325 122.820 0.334 0.000 2.260 195 A HA 0.537 4.857 4.320 -0.000 0.000 0.312 195 A C 0.087 177.690 177.584 0.032 0.000 1.321 195 A CA -0.587 51.589 52.037 0.230 0.000 0.928 195 A CB 0.123 19.351 19.000 0.380 0.000 1.158 195 A HN 0.814 nan 8.150 nan 0.000 0.542 196 E N 2.449 122.616 120.200 -0.055 0.000 2.134 196 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 196 E C -1.208 175.105 176.600 -0.479 0.000 0.959 196 E CA -0.234 55.986 56.400 -0.299 0.000 0.783 196 E CB 1.471 31.046 29.700 -0.208 0.000 1.095 196 E HN 0.616 nan 8.360 nan 0.000 0.399 197 L N 4.411 125.259 121.223 -0.625 0.000 2.343 197 L HA 0.494 4.833 4.340 -0.000 0.000 0.278 197 L C -0.872 175.505 176.870 -0.822 0.000 0.996 197 L CA -0.681 53.809 54.840 -0.584 0.000 0.831 197 L CB 0.539 42.459 42.059 -0.232 0.000 1.232 197 L HN 0.449 nan 8.230 nan 0.000 0.413 198 F N 2.582 122.285 119.950 -0.410 0.000 2.469 198 F HA 0.637 5.163 4.527 -0.001 0.000 0.332 198 F C -0.255 175.264 175.800 -0.468 0.000 1.103 198 F CA -0.571 57.284 58.000 -0.241 0.000 0.979 198 F CB 1.646 40.591 39.000 -0.091 0.000 1.137 198 F HN 0.138 nan 8.300 nan 0.000 0.463 199 F N 0.649 120.791 119.950 0.320 0.000 2.563 199 F HA 0.378 4.905 4.527 0.001 0.000 0.316 199 F C -0.013 175.947 175.800 0.266 0.000 1.076 199 F CA -1.224 56.937 58.000 0.269 0.000 0.921 199 F CB 1.290 40.460 39.000 0.283 0.000 1.209 199 F HN 0.447 nan 8.300 nan 0.000 0.462 200 D N -0.639 119.988 120.400 0.377 0.000 2.447 200 D HA 0.137 4.777 4.640 -0.000 0.000 0.265 200 D C 1.165 177.648 176.300 0.305 0.000 1.250 200 D CA -0.149 53.997 54.000 0.243 0.000 1.046 200 D CB 0.163 41.055 40.800 0.154 0.000 1.095 200 D HN 0.433 nan 8.370 nan 0.000 0.555 201 S N -1.454 114.356 115.700 0.183 0.000 2.442 201 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 201 S C 1.805 176.567 174.600 0.272 0.000 1.007 201 S CA 0.574 58.896 58.200 0.203 0.000 0.965 201 S CB -0.762 62.490 63.200 0.086 0.000 0.773 201 S HN 0.659 nan 8.310 nan 0.000 0.504 202 A N 0.788 123.735 122.820 0.212 0.000 2.238 202 A HA 0.564 4.884 4.320 -0.000 0.000 0.208 202 A C 1.729 179.418 177.584 0.175 0.000 1.177 202 A CA 0.475 52.614 52.037 0.170 0.000 0.804 202 A CB -1.076 17.999 19.000 0.125 0.000 0.823 202 A HN 1.499 nan 8.150 nan 0.000 0.482 203 G N -0.509 108.439 108.800 0.246 0.000 2.136 203 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 203 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 203 G C -0.253 174.793 174.900 0.244 0.000 0.989 203 G CA 0.078 45.272 45.100 0.155 0.000 0.682 203 G HN 0.474 nan 8.290 nan 0.000 0.522 204 N N -0.013 118.866 118.700 0.298 0.000 2.456 204 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 204 N C 0.232 175.950 175.510 0.348 0.000 1.059 204 N CA -0.598 52.620 53.050 0.280 0.000 0.946 204 N CB 1.808 40.391 38.487 0.159 0.000 1.150 204 N HN 0.274 nan 8.380 nan 0.000 0.479 205 L N 2.240 123.634 121.223 0.285 0.000 2.499 205 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 205 L C -0.375 176.484 176.870 -0.019 0.000 1.195 205 L CA 0.361 55.192 54.840 -0.015 0.000 0.882 205 L CB 0.117 42.145 42.059 -0.053 0.000 1.133 205 L HN 0.399 nan 8.230 nan 0.000 0.483 206 L N 5.871 127.054 121.223 -0.067 0.000 2.315 206 L HA 0.201 4.541 4.340 -0.000 0.000 0.278 206 L C 1.451 178.315 176.870 -0.011 0.000 1.088 206 L CA -0.018 54.820 54.840 -0.004 0.000 0.899 206 L CB 0.491 42.568 42.059 0.030 0.000 1.277 206 L HN 0.897 nan 8.230 nan 0.000 0.431 207 T N -3.139 111.406 114.554 -0.015 0.000 2.867 207 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 207 T C 1.971 176.671 174.700 -0.001 0.000 1.057 207 T CA 1.218 63.308 62.100 -0.017 0.000 1.136 207 T CB -0.090 68.767 68.868 -0.018 0.000 0.874 207 T HN 0.615 nan 8.240 nan 0.000 0.466 208 S N 2.217 117.916 115.700 -0.001 0.000 2.368 208 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 208 S C 2.062 176.665 174.600 0.006 0.000 1.030 208 S CA 1.010 59.207 58.200 -0.005 0.000 0.999 208 S CB -0.917 62.273 63.200 -0.017 0.000 0.844 208 S HN 0.549 nan 8.310 nan 0.000 0.459 209 L N 1.014 122.249 121.223 0.019 0.000 2.270 209 L HA 0.178 4.518 4.340 -0.000 0.000 0.210 209 L C 0.935 177.959 176.870 0.256 0.000 1.104 209 L CA 0.183 55.047 54.840 0.041 0.000 0.804 209 L CB -0.373 41.608 42.059 -0.130 0.000 0.937 209 L HN 0.219 nan 8.230 nan 0.000 0.450 210 S N -0.942 114.883 115.700 0.207 0.000 2.646 210 S HA 0.176 4.646 4.470 -0.000 0.000 0.276 210 S C 1.214 175.842 174.600 0.047 0.000 1.222 210 S CA -0.605 57.676 58.200 0.135 0.000 1.014 210 S CB 1.958 65.137 63.200 -0.035 0.000 0.991 210 S HN 0.042 nan 8.310 nan 0.000 0.533 211 S N 0.810 116.517 115.700 0.011 0.000 2.368 211 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 211 S C 0.673 175.257 174.600 -0.026 0.000 1.029 211 S CA 0.487 58.689 58.200 0.004 0.000 0.988 211 S CB -0.285 62.928 63.200 0.023 0.000 0.838 211 S HN 0.531 nan 8.310 nan 0.000 0.462 212 L N 2.781 123.982 121.223 -0.037 0.000 2.361 212 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 212 L C 0.604 177.446 176.870 -0.046 0.000 1.113 212 L CA 0.282 55.095 54.840 -0.045 0.000 0.849 212 L CB 0.394 42.431 42.059 -0.037 0.000 1.155 212 L HN -0.194 nan 8.230 nan 0.000 0.452 213 K N 2.768 123.140 120.400 -0.047 0.000 2.358 213 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 213 K C -0.150 176.429 176.600 -0.036 0.000 1.025 213 K CA 0.156 56.420 56.287 -0.038 0.000 1.104 213 K CB 0.170 32.646 32.500 -0.040 0.000 0.855 213 K HN 0.604 nan 8.250 nan 0.000 0.531 214 T N 3.182 117.713 114.554 -0.039 0.000 2.807 214 T HA 0.361 4.711 4.350 -0.000 0.000 0.279 214 T C -2.718 171.969 174.700 -0.022 0.000 0.993 214 T CA -1.739 60.341 62.100 -0.033 0.000 0.970 214 T CB 2.321 71.161 68.868 -0.046 0.000 0.950 214 T HN -0.148 nan 8.240 nan 0.000 0.441 215 P HA 0.186 nan 4.420 nan 0.000 0.269 215 P C -0.304 177.001 177.300 0.010 0.000 1.215 215 P CA -0.390 62.716 63.100 0.010 0.000 0.780 215 P CB 0.460 32.167 31.700 0.012 0.000 0.898 216 L N 2.369 123.613 121.223 0.034 0.000 2.453 216 L HA 0.352 4.692 4.340 -0.000 0.000 0.261 216 L C 0.974 177.824 176.870 -0.035 0.000 1.179 216 L CA 0.168 55.020 54.840 0.019 0.000 0.813 216 L CB 0.145 42.226 42.059 0.036 0.000 1.110 216 L HN 0.502 nan 8.230 nan 0.000 0.466 217 N N -1.610 117.081 118.700 -0.016 0.000 3.243 217 N HA 0.300 5.040 4.740 -0.000 0.000 0.280 217 N C -1.080 174.407 175.510 -0.038 0.000 1.545 217 N CA -0.651 52.331 53.050 -0.113 0.000 0.854 217 N CB 1.346 39.816 38.487 -0.028 0.000 1.612 217 N HN 0.427 nan 8.380 nan 0.000 0.577 218 H N 0.943 120.044 119.070 0.052 0.000 2.581 218 H HA 0.122 4.678 4.556 0.000 0.000 0.369 218 H C 0.017 175.350 175.328 0.008 0.000 1.351 218 H CA 0.172 56.202 56.048 -0.030 0.000 1.434 218 H CB 0.584 30.329 29.762 -0.028 0.000 1.558 218 H HN 0.349 nan 8.280 nan 0.000 0.608 219 K N 0.934 121.267 120.400 -0.113 0.000 2.383 219 K HA 0.072 4.392 4.320 -0.000 0.000 0.286 219 K C -0.380 176.264 176.600 0.073 0.000 1.051 219 K CA 0.099 56.254 56.287 -0.221 0.000 0.974 219 K CB 0.323 32.469 32.500 -0.590 0.000 0.968 219 K HN 0.425 nan 8.250 nan 0.000 0.475 220 S N 3.822 119.670 115.700 0.246 0.000 2.395 220 S HA 0.428 4.898 4.470 -0.000 0.000 0.207 220 S C 0.256 174.972 174.600 0.193 0.000 1.454 220 S CA 0.226 58.527 58.200 0.169 0.000 1.211 220 S CB 0.161 63.452 63.200 0.153 0.000 1.093 220 S HN 1.090 nan 8.310 nan 0.000 0.472 221 G N 4.321 113.208 108.800 0.144 0.000 2.591 221 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.298 221 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.298 221 G C 0.420 175.495 174.900 0.293 0.000 1.195 221 G CA 0.503 45.695 45.100 0.153 0.000 0.989 221 G HN 0.616 nan 8.290 nan 0.000 0.551 222 Q N 1.730 121.680 119.800 0.250 0.000 2.360 222 Q HA 0.173 4.513 4.340 -0.000 0.000 0.202 222 Q C 0.750 176.826 176.000 0.127 0.000 0.915 222 Q CA 0.426 56.390 55.803 0.269 0.000 0.943 222 Q CB 0.137 28.950 28.738 0.124 0.000 1.064 222 Q HN 0.539 nan 8.270 nan 0.000 0.511 223 N N -0.043 118.779 118.700 0.204 0.000 2.619 223 N HA 0.421 5.161 4.740 -0.000 0.000 0.294 223 N C -0.141 175.517 175.510 0.246 0.000 1.279 223 N CA -0.575 52.513 53.050 0.063 0.000 0.867 223 N CB 0.890 39.407 38.487 0.050 0.000 1.329 223 N HN -0.022 nan 8.380 nan 0.000 0.557 224 M N 1.029 120.695 119.600 0.108 0.000 2.235 224 M HA 0.365 4.845 4.480 -0.000 0.000 0.351 224 M C 0.581 176.989 176.300 0.179 0.000 1.178 224 M CA -0.516 54.921 55.300 0.228 0.000 1.143 224 M CB 0.985 33.626 32.600 0.069 0.000 1.530 224 M HN 0.542 nan 8.290 nan 0.000 0.461 225 A N 1.359 124.297 122.820 0.196 0.000 2.386 225 A HA 0.337 4.657 4.320 -0.000 0.000 0.246 225 A C 0.946 178.577 177.584 0.079 0.000 1.089 225 A CA -0.055 52.059 52.037 0.129 0.000 0.790 225 A CB 0.032 19.121 19.000 0.148 0.000 1.042 225 A HN 0.949 nan 8.150 nan 0.000 0.497 226 T N -1.452 113.139 114.554 0.061 0.000 3.044 226 T HA 0.403 4.753 4.350 -0.000 0.000 0.260 226 T C 0.940 175.661 174.700 0.035 0.000 1.019 226 T CA 0.497 62.621 62.100 0.039 0.000 0.921 226 T CB -0.170 68.718 68.868 0.032 0.000 1.053 226 T HN 0.989 nan 8.240 nan 0.000 0.533 227 G N 1.400 110.229 108.800 0.048 0.000 2.494 227 G HA2 0.600 4.560 3.960 -0.000 0.000 0.270 227 G HA3 0.600 4.560 3.960 -0.000 0.000 0.270 227 G C 0.075 175.000 174.900 0.042 0.000 1.423 227 G CA -0.498 44.631 45.100 0.048 0.000 1.055 227 G HN 0.627 nan 8.290 nan 0.000 0.536 228 A N -1.061 121.790 122.820 0.053 0.000 2.371 228 A HA 0.539 4.858 4.320 -0.000 0.000 0.257 228 A C 0.196 177.819 177.584 0.066 0.000 1.089 228 A CA -0.352 51.715 52.037 0.050 0.000 0.794 228 A CB 0.060 19.094 19.000 0.056 0.000 1.029 228 A HN 0.486 nan 8.150 nan 0.000 0.488 229 I N 1.762 122.347 120.570 0.024 0.000 2.371 229 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 229 I C 0.284 176.518 176.117 0.194 0.000 1.028 229 I CA 0.058 61.356 61.300 -0.003 0.000 1.345 229 I CB 1.109 39.034 38.000 -0.125 0.000 1.407 229 I HN 0.547 nan 8.210 nan 0.000 0.501 230 T N 6.040 120.862 114.554 0.447 0.000 2.794 230 T HA 0.106 4.456 4.350 -0.000 0.000 0.296 230 T C 0.440 175.315 174.700 0.292 0.000 0.949 230 T CA -0.221 62.053 62.100 0.289 0.000 1.101 230 T CB 0.066 69.044 68.868 0.183 0.000 0.905 230 T HN 0.615 nan 8.240 nan 0.000 0.516 231 N N 1.308 120.108 118.700 0.168 0.000 2.714 231 N HA -0.207 4.533 4.740 -0.000 0.000 0.253 231 N C 1.038 176.669 175.510 0.202 0.000 1.024 231 N CA 0.704 53.824 53.050 0.117 0.000 0.726 231 N CB -1.144 37.359 38.487 0.026 0.000 0.908 231 N HN 0.827 nan 8.380 nan 0.000 0.542 232 A N 0.180 123.138 122.820 0.229 0.000 1.972 232 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 232 A C 2.106 179.789 177.584 0.165 0.000 1.169 232 A CA 1.794 53.994 52.037 0.272 0.000 0.635 232 A CB -0.162 18.916 19.000 0.130 0.000 0.810 232 A HN 0.449 nan 8.150 nan 0.000 0.446 233 K N 0.514 120.952 120.400 0.063 0.000 2.147 233 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 233 K C 1.837 178.363 176.600 -0.123 0.000 1.049 233 K CA 1.528 57.785 56.287 -0.051 0.000 0.936 233 K CB -0.130 32.385 32.500 0.024 0.000 0.722 233 K HN 0.622 nan 8.250 nan 0.000 0.446 234 S N -0.668 114.980 115.700 -0.087 0.000 2.603 234 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 234 S C 1.233 175.672 174.600 -0.268 0.000 0.967 234 S CA 0.033 58.131 58.200 -0.171 0.000 0.920 234 S CB -0.272 62.808 63.200 -0.201 0.000 0.773 234 S HN 0.201 nan 8.310 nan 0.000 0.529 235 F N 1.298 121.179 119.950 -0.115 0.000 2.743 235 F HA 0.365 4.892 4.527 0.000 0.000 0.297 235 F C 1.278 177.016 175.800 -0.103 0.000 1.131 235 F CA -0.085 57.851 58.000 -0.108 0.000 1.426 235 F CB -0.082 38.847 39.000 -0.119 0.000 1.116 235 F HN 0.170 nan 8.300 nan 0.000 0.583 236 M N 1.797 121.328 119.600 -0.116 0.000 2.255 236 M HA 0.224 4.704 4.480 -0.000 0.000 0.336 236 M C -2.339 173.924 176.300 -0.061 0.000 1.135 236 M CA -2.435 52.660 55.300 -0.341 0.000 1.145 236 M CB -0.109 31.849 32.600 -1.069 0.000 1.473 236 M HN -0.275 nan 8.290 nan 0.000 0.462 237 P HA 0.030 nan 4.420 nan 0.000 0.271 237 P C -0.187 177.277 177.300 0.273 0.000 1.226 237 P CA -0.079 62.964 63.100 -0.094 0.000 0.765 237 P CB 0.333 31.714 31.700 -0.532 0.000 0.835 238 S N 2.608 118.550 115.700 0.403 0.000 2.575 238 S HA 0.007 4.476 4.470 -0.000 0.000 0.295 238 S C 1.624 176.395 174.600 0.285 0.000 1.267 238 S CA 0.338 58.711 58.200 0.287 0.000 1.074 238 S CB -0.362 62.926 63.200 0.146 0.000 0.829 238 S HN 0.590 nan 8.310 nan 0.000 0.497 239 T N 2.218 116.945 114.554 0.288 0.000 3.035 239 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 239 T C 1.668 176.432 174.700 0.107 0.000 1.109 239 T CA 1.289 63.527 62.100 0.230 0.000 1.119 239 T CB -0.550 68.480 68.868 0.271 0.000 0.900 239 T HN 0.623 nan 8.240 nan 0.000 0.503 240 T N 1.880 116.470 114.554 0.061 0.000 2.851 240 T HA 0.245 4.595 4.350 -0.000 0.000 0.262 240 T C 2.448 177.086 174.700 -0.104 0.000 1.043 240 T CA 1.006 63.104 62.100 -0.004 0.000 1.140 240 T CB -0.545 68.324 68.868 0.001 0.000 0.872 240 T HN 0.574 nan 8.240 nan 0.000 0.446 241 A N 0.439 123.119 122.820 -0.233 0.000 1.930 241 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 241 A C 0.350 177.476 177.584 -0.764 0.000 1.176 241 A CA 0.612 52.297 52.037 -0.587 0.000 0.632 241 A CB -0.299 18.153 19.000 -0.914 0.000 0.819 241 A HN 0.615 nan 8.150 nan 0.000 0.445 242 Y N 0.525 120.818 120.300 -0.012 0.000 2.787 242 Y HA 0.351 4.901 4.550 0.000 0.000 0.352 242 Y C -2.605 173.208 175.900 -0.145 0.000 1.027 242 Y CA -2.975 55.067 58.100 -0.097 0.000 1.219 242 Y CB 0.783 39.158 38.460 -0.143 0.000 1.110 242 Y HN 0.155 nan 8.280 nan 0.000 0.614 243 P HA 0.103 nan 4.420 nan 0.000 0.274 243 P C -0.688 176.548 177.300 -0.108 0.000 1.256 243 P CA -0.122 62.977 63.100 -0.001 0.000 0.795 243 P CB 1.184 32.900 31.700 0.027 0.000 1.038 244 F N 0.382 120.345 119.950 0.023 0.000 2.404 244 F HA 0.261 4.788 4.527 -0.001 0.000 0.339 244 F C 1.372 177.179 175.800 0.012 0.000 1.105 244 F CA 0.103 58.110 58.000 0.012 0.000 1.087 244 F CB 0.255 39.254 39.000 -0.002 0.000 1.143 244 F HN 0.338 nan 8.300 nan 0.000 0.491 245 N N 1.425 120.233 118.700 0.181 0.000 2.725 245 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 245 N C -0.843 174.716 175.510 0.082 0.000 1.103 245 N CA 0.434 53.556 53.050 0.121 0.000 0.707 245 N CB -1.261 37.300 38.487 0.123 0.000 1.043 245 N HN 0.480 nan 8.380 nan 0.000 0.553 246 N N 0.895 119.634 118.700 0.065 0.000 2.546 246 N HA 0.244 4.984 4.740 -0.000 0.000 0.238 246 N C 0.732 176.270 175.510 0.048 0.000 0.984 246 N CA -0.276 52.805 53.050 0.051 0.000 0.935 246 N CB 0.192 38.705 38.487 0.044 0.000 1.122 246 N HN 0.224 nan 8.380 nan 0.000 0.510 247 N N 0.651 119.380 118.700 0.048 0.000 2.084 247 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 247 N C 1.574 177.114 175.510 0.050 0.000 1.030 247 N CA 1.536 54.617 53.050 0.050 0.000 0.849 247 N CB 0.131 38.644 38.487 0.042 0.000 1.012 247 N HN 0.565 nan 8.380 nan 0.000 0.423 248 S N 0.810 116.535 115.700 0.041 0.000 2.447 248 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 248 S C 1.556 176.182 174.600 0.044 0.000 1.006 248 S CA 0.638 58.861 58.200 0.038 0.000 0.957 248 S CB -0.012 63.206 63.200 0.030 0.000 0.773 248 S HN 0.254 nan 8.310 nan 0.000 0.507 249 R N 0.428 120.955 120.500 0.045 0.000 2.432 249 R HA 0.324 4.664 4.340 -0.000 0.000 0.260 249 R C 1.766 178.107 176.300 0.068 0.000 0.935 249 R CA 0.080 56.209 56.100 0.048 0.000 1.080 249 R CB 0.007 30.324 30.300 0.029 0.000 1.155 249 R HN 0.557 nan 8.270 nan 0.000 0.531 250 E N 2.037 122.289 120.200 0.087 0.000 2.160 250 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 250 E C 1.025 177.769 176.600 0.240 0.000 0.991 250 E CA 1.234 57.710 56.400 0.126 0.000 0.810 250 E CB 0.241 30.033 29.700 0.153 0.000 0.742 250 E HN 0.221 nan 8.360 nan 0.000 0.466 251 K N 0.281 120.818 120.400 0.228 0.000 2.152 251 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 251 K C 1.837 178.620 176.600 0.305 0.000 1.048 251 K CA 1.397 57.858 56.287 0.291 0.000 0.933 251 K CB -0.052 32.543 32.500 0.158 0.000 0.721 251 K HN 0.225 nan 8.250 nan 0.000 0.447 252 E N 0.569 120.881 120.200 0.188 0.000 2.418 252 E HA -0.067 4.282 4.350 -0.000 0.000 0.197 252 E C 1.158 177.881 176.600 0.204 0.000 1.026 252 E CA 0.325 56.826 56.400 0.169 0.000 0.862 252 E CB 0.018 29.771 29.700 0.089 0.000 0.799 252 E HN 0.311 nan 8.360 nan 0.000 0.518 253 N N 0.096 118.832 118.700 0.061 0.000 2.467 253 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 253 N C -0.473 174.779 175.510 -0.431 0.000 1.106 253 N CA 0.526 53.467 53.050 -0.183 0.000 0.892 253 N CB 0.314 38.541 38.487 -0.434 0.000 0.969 253 N HN 0.165 nan 8.380 nan 0.000 0.454 254 Y N 0.396 120.655 120.300 -0.068 0.000 2.360 254 Y HA 0.512 5.062 4.550 -0.001 0.000 0.337 254 Y C 0.267 175.985 175.900 -0.303 0.000 1.039 254 Y CA -0.506 57.436 58.100 -0.262 0.000 1.109 254 Y CB 1.533 39.872 38.460 -0.203 0.000 1.201 254 Y HN -0.247 nan 8.280 nan 0.000 0.458 255 I N 3.280 123.607 120.570 -0.405 0.000 2.582 255 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 255 I C -1.340 174.462 176.117 -0.526 0.000 1.066 255 I CA -0.879 60.257 61.300 -0.273 0.000 1.053 255 I CB 1.960 39.870 38.000 -0.151 0.000 1.241 255 I HN 0.528 nan 8.210 nan 0.000 0.421 256 Y N 2.878 123.209 120.300 0.050 0.000 2.570 256 Y HA 0.887 5.437 4.550 -0.000 0.000 0.345 256 Y C 0.548 176.461 175.900 0.021 0.000 1.014 256 Y CA -0.654 57.424 58.100 -0.036 0.000 1.063 256 Y CB 2.343 40.779 38.460 -0.039 0.000 1.272 256 Y HN 0.630 nan 8.280 nan 0.000 0.477 257 G N -0.475 108.296 108.800 -0.047 0.000 2.427 257 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 257 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 257 G C -1.673 173.040 174.900 -0.311 0.000 1.280 257 G CA -0.598 44.436 45.100 -0.109 0.000 0.837 257 G HN 0.572 nan 8.290 nan 0.000 0.482 258 T N -1.499 112.922 114.554 -0.222 0.000 2.900 258 T HA 0.620 4.970 4.350 -0.000 0.000 0.303 258 T C -0.319 174.351 174.700 -0.051 0.000 1.142 258 T CA 0.232 62.225 62.100 -0.179 0.000 1.007 258 T CB 0.684 69.485 68.868 -0.112 0.000 1.156 258 T HN 1.713 nan 8.240 nan 0.000 0.490 259 C N 2.115 121.393 119.300 -0.036 0.000 3.235 259 C HA 0.957 5.417 4.460 -0.000 0.000 0.351 259 C C -1.001 173.973 174.990 -0.026 0.000 1.520 259 C CA -0.742 58.367 59.018 0.152 0.000 1.474 259 C CB 0.536 28.464 27.740 0.313 0.000 2.019 259 C HN 1.026 nan 8.230 nan 0.000 0.446 260 H N -1.328 117.854 119.070 0.186 0.000 2.768 260 H HA 0.558 5.114 4.556 -0.000 0.000 0.371 260 H C -1.515 173.938 175.328 0.209 0.000 1.151 260 H CA -0.067 56.085 56.048 0.173 0.000 1.165 260 H CB 1.415 31.239 29.762 0.103 0.000 1.722 260 H HN 0.800 nan 8.280 nan 0.000 0.543 261 Y N 1.495 121.924 120.300 0.214 0.000 2.326 261 Y HA 0.325 4.876 4.550 0.001 0.000 0.337 261 Y C -0.390 175.566 175.900 0.093 0.000 1.023 261 Y CA -0.617 57.540 58.100 0.095 0.000 1.143 261 Y CB 1.053 39.473 38.460 -0.067 0.000 1.183 261 Y HN 0.593 nan 8.280 nan 0.000 0.485 262 T N 7.249 121.427 114.554 -0.628 0.000 2.723 262 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 262 T C 0.195 174.319 174.700 -0.961 0.000 0.925 262 T CA -0.232 61.544 62.100 -0.538 0.000 1.030 262 T CB 0.012 68.701 68.868 -0.298 0.000 0.905 262 T HN 0.828 nan 8.240 nan 0.000 0.502 263 A N 2.899 125.379 122.820 -0.566 0.000 2.296 263 A HA 0.474 4.794 4.320 -0.000 0.000 0.264 263 A C 1.810 179.188 177.584 -0.342 0.000 1.097 263 A CA -0.190 51.633 52.037 -0.355 0.000 0.811 263 A CB 0.064 19.044 19.000 -0.034 0.000 1.072 263 A HN 0.870 nan 8.150 nan 0.000 0.495 264 S N 0.023 115.603 115.700 -0.200 0.000 2.400 264 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 264 S C 0.898 175.355 174.600 -0.237 0.000 1.025 264 S CA 1.537 59.605 58.200 -0.221 0.000 0.993 264 S CB -0.494 62.650 63.200 -0.093 0.000 0.808 264 S HN 0.834 nan 8.310 nan 0.000 0.478 265 D N 0.112 120.439 120.400 -0.122 0.000 2.328 265 D HA 0.014 4.653 4.640 -0.000 0.000 0.226 265 D C 0.106 176.446 176.300 0.067 0.000 1.066 265 D CA 0.096 54.092 54.000 -0.006 0.000 0.861 265 D CB -1.107 39.706 40.800 0.021 0.000 0.912 265 D HN 0.607 nan 8.370 nan 0.000 0.521 266 H N -1.236 117.805 119.070 -0.049 0.000 3.080 266 H HA -0.173 4.384 4.556 0.001 0.000 0.254 266 H C -0.043 175.258 175.328 -0.045 0.000 1.179 266 H CA 1.075 57.087 56.048 -0.060 0.000 1.144 266 H CB -2.438 27.296 29.762 -0.047 0.000 1.261 266 H HN 0.438 nan 8.280 nan 0.000 0.333 267 T N -2.089 112.489 114.554 0.041 0.000 2.899 267 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 267 T C 0.716 175.442 174.700 0.044 0.000 1.033 267 T CA -0.428 61.700 62.100 0.047 0.000 1.084 267 T CB 2.049 70.957 68.868 0.065 0.000 0.979 267 T HN 0.547 nan 8.240 nan 0.000 0.532 268 A N 2.442 125.299 122.820 0.062 0.000 2.252 268 A HA 0.564 4.884 4.320 -0.000 0.000 0.309 268 A C -0.647 177.101 177.584 0.272 0.000 1.285 268 A CA -0.794 51.313 52.037 0.117 0.000 0.900 268 A CB -0.341 18.634 19.000 -0.041 0.000 1.157 268 A HN 0.865 nan 8.150 nan 0.000 0.536 269 F N 6.711 126.753 119.950 0.153 0.000 2.371 269 F HA 0.468 4.996 4.527 0.001 0.000 0.363 269 F C -2.061 173.764 175.800 0.042 0.000 1.122 269 F CA -2.430 55.622 58.000 0.087 0.000 1.129 269 F CB 1.430 40.457 39.000 0.044 0.000 1.173 269 F HN 0.359 nan 8.300 nan 0.000 0.489 270 P HA 0.195 nan 4.420 nan 0.000 0.276 270 P C -0.734 176.404 177.300 -0.271 0.000 1.230 270 P CA 0.238 63.053 63.100 -0.475 0.000 0.776 270 P CB 1.366 32.827 31.700 -0.398 0.000 0.888 271 I N 2.871 123.379 120.570 -0.103 0.000 2.436 271 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 271 I C 0.204 176.348 176.117 0.045 0.000 1.010 271 I CA -0.816 60.582 61.300 0.162 0.000 1.098 271 I CB 1.745 39.971 38.000 0.378 0.000 1.266 271 I HN 0.112 nan 8.210 nan 0.000 0.434 272 D N 6.925 127.355 120.400 0.050 0.000 2.345 272 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 272 D C -0.267 175.932 176.300 -0.169 0.000 1.108 272 D CA 0.357 54.318 54.000 -0.066 0.000 0.894 272 D CB 1.621 42.397 40.800 -0.040 0.000 1.203 272 D HN 0.256 nan 8.370 nan 0.000 0.430 273 I N 1.000 121.374 120.570 -0.326 0.000 2.466 273 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 273 I C -0.318 175.547 176.117 -0.420 0.000 1.026 273 I CA -0.551 60.407 61.300 -0.570 0.000 1.078 273 I CB 1.807 39.199 38.000 -1.013 0.000 1.249 273 I HN 0.018 nan 8.210 nan 0.000 0.429 274 S N 4.902 120.360 115.700 -0.402 0.000 2.519 274 S HA 0.589 5.058 4.470 -0.000 0.000 0.309 274 S C -0.454 173.870 174.600 -0.460 0.000 1.100 274 S CA -0.588 57.405 58.200 -0.345 0.000 1.059 274 S CB 2.017 65.132 63.200 -0.141 0.000 1.008 274 S HN 0.277 nan 8.310 nan 0.000 0.478 275 V N 4.608 124.200 119.914 -0.536 0.000 2.459 275 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 275 V C -0.261 175.554 176.094 -0.464 0.000 1.029 275 V CA -0.566 61.412 62.300 -0.537 0.000 0.874 275 V CB 1.647 33.014 31.823 -0.760 0.000 0.985 275 V HN 0.902 nan 8.190 nan 0.000 0.438 276 M N 5.872 125.227 119.600 -0.410 0.000 2.243 276 M HA 0.598 5.078 4.480 -0.000 0.000 0.324 276 M C -1.669 174.366 176.300 -0.442 0.000 1.031 276 M CA -0.535 54.468 55.300 -0.496 0.000 0.949 276 M CB 1.382 33.700 32.600 -0.470 0.000 1.615 276 M HN 0.519 nan 8.290 nan 0.000 0.430 277 L N 5.762 126.682 121.223 -0.506 0.000 2.295 277 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 277 L C 0.454 177.069 176.870 -0.424 0.000 1.035 277 L CA -0.741 53.809 54.840 -0.483 0.000 0.806 277 L CB 1.036 42.634 42.059 -0.769 0.000 1.214 277 L HN 0.928 nan 8.230 nan 0.000 0.426 278 N N 1.904 120.378 118.700 -0.377 0.000 1.241 278 N HA -0.373 4.367 4.740 -0.000 0.000 0.135 278 N C 0.991 176.057 175.510 -0.739 0.000 0.723 278 N CA 1.423 54.022 53.050 -0.753 0.000 0.950 278 N CB -0.645 37.227 38.487 -1.025 0.000 1.215 278 N HN 0.832 nan 8.380 nan 0.000 0.520 279 Q N 0.279 119.557 119.800 -0.870 0.000 3.147 279 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 279 Q C -0.427 175.519 176.000 -0.090 0.000 2.797 279 Q CA 2.671 58.244 55.803 -0.383 0.000 0.245 279 Q CB -0.771 27.793 28.738 -0.289 0.000 0.196 279 Q HN 0.922 nan 8.270 nan 0.000 0.449 280 R N -0.118 120.421 120.500 0.065 0.000 2.574 280 R HA 0.857 5.197 4.340 -0.000 0.000 0.288 280 R C -0.963 175.591 176.300 0.423 0.000 1.004 280 R CA -0.034 56.237 56.100 0.286 0.000 0.895 280 R CB 1.989 32.377 30.300 0.147 0.000 1.191 280 R HN 0.243 nan 8.270 nan 0.000 0.444 281 A N 4.145 127.182 122.820 0.362 0.000 2.303 281 A HA 0.397 4.717 4.320 -0.000 0.000 0.320 281 A C 0.945 178.531 177.584 0.004 0.000 1.192 281 A CA -1.174 50.974 52.037 0.186 0.000 0.821 281 A CB 0.400 19.345 19.000 -0.093 0.000 1.188 281 A HN 1.002 nan 8.150 nan 0.000 0.492 282 I N -0.805 119.694 120.570 -0.119 0.000 3.251 282 I HA 0.280 4.450 4.170 -0.000 0.000 0.277 282 I C 0.731 176.730 176.117 -0.197 0.000 1.268 282 I CA 0.573 61.761 61.300 -0.186 0.000 1.449 282 I CB -0.074 37.735 38.000 -0.319 0.000 1.083 282 I HN 0.567 nan 8.210 nan 0.000 0.464 283 R N -0.086 120.289 120.500 -0.209 0.000 2.739 283 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 283 R C 0.675 176.889 176.300 -0.144 0.000 1.010 283 R CA 0.118 56.118 56.100 -0.166 0.000 0.897 283 R CB 1.750 31.938 30.300 -0.186 0.000 1.236 283 R HN -0.015 nan 8.270 nan 0.000 0.466 284 A N 1.050 123.801 122.820 -0.115 0.000 1.902 284 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 284 A C 1.186 178.701 177.584 -0.115 0.000 1.181 284 A CA 2.007 53.978 52.037 -0.111 0.000 0.623 284 A CB -0.456 18.494 19.000 -0.082 0.000 0.818 284 A HN 0.855 nan 8.150 nan 0.000 0.443 285 D N -0.651 119.695 120.400 -0.091 0.000 2.363 285 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 285 D C 0.011 176.277 176.300 -0.056 0.000 0.994 285 D CA 0.692 54.653 54.000 -0.064 0.000 0.890 285 D CB -1.013 39.765 40.800 -0.035 0.000 0.906 285 D HN 0.199 nan 8.370 nan 0.000 0.530 286 T N 0.539 115.041 114.554 -0.086 0.000 2.752 286 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 286 T C 0.891 175.502 174.700 -0.148 0.000 0.923 286 T CA -0.197 61.882 62.100 -0.034 0.000 1.112 286 T CB 1.336 70.185 68.868 -0.031 0.000 0.884 286 T HN -0.025 nan 8.240 nan 0.000 0.525 287 S N 2.250 117.886 115.700 -0.106 0.000 2.506 287 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 287 S C -0.310 173.958 174.600 -0.553 0.000 1.031 287 S CA 0.057 57.987 58.200 -0.451 0.000 0.911 287 S CB 0.256 63.167 63.200 -0.482 0.000 0.812 287 S HN 0.707 nan 8.310 nan 0.000 0.497 288 Y N -0.254 120.283 120.300 0.395 0.000 2.504 288 Y HA 0.545 5.095 4.550 -0.000 0.000 0.344 288 Y C -0.605 175.618 175.900 0.538 0.000 1.023 288 Y CA -1.271 57.125 58.100 0.493 0.000 1.020 288 Y CB 1.279 39.923 38.460 0.306 0.000 1.282 288 Y HN -0.065 nan 8.280 nan 0.000 0.454 289 C N 3.612 123.216 119.300 0.507 0.000 2.547 289 C HA 0.726 5.186 4.460 -0.000 0.000 0.313 289 C C -0.519 174.501 174.990 0.050 0.000 1.191 289 C CA -1.003 58.169 59.018 0.257 0.000 1.474 289 C CB 0.678 28.557 27.740 0.231 0.000 2.081 289 C HN 0.667 nan 8.230 nan 0.000 0.476 290 I N 2.788 123.355 120.570 -0.004 0.000 2.439 290 I HA 0.437 4.607 4.170 -0.000 0.000 0.283 290 I C -0.257 175.758 176.117 -0.169 0.000 1.023 290 I CA -0.346 60.911 61.300 -0.072 0.000 1.100 290 I CB 0.966 39.022 38.000 0.094 0.000 1.238 290 I HN 0.568 nan 8.210 nan 0.000 0.445 291 R N 6.913 127.282 120.500 -0.217 0.000 2.343 291 R HA 0.682 5.022 4.340 -0.000 0.000 0.320 291 R C -0.993 175.160 176.300 -0.245 0.000 0.956 291 R CA -0.662 55.310 56.100 -0.213 0.000 0.836 291 R CB 2.122 32.313 30.300 -0.181 0.000 1.151 291 R HN 0.537 nan 8.270 nan 0.000 0.450 292 I N 2.227 122.656 120.570 -0.234 0.000 2.382 292 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 292 I C -0.259 175.575 176.117 -0.472 0.000 1.002 292 I CA -0.502 60.532 61.300 -0.443 0.000 1.135 292 I CB 2.267 39.961 38.000 -0.509 0.000 1.288 292 I HN 0.410 nan 8.210 nan 0.000 0.448 293 T N 5.076 119.316 114.554 -0.523 0.000 2.772 293 T HA 0.345 4.695 4.350 -0.000 0.000 0.288 293 T C -0.642 173.742 174.700 -0.527 0.000 0.994 293 T CA -0.444 61.439 62.100 -0.362 0.000 0.951 293 T CB 0.681 69.419 68.868 -0.216 0.000 0.933 293 T HN 0.332 nan 8.240 nan 0.000 0.447 294 W N 3.136 124.151 121.300 -0.475 0.000 2.365 294 W HA 0.550 5.210 4.660 -0.000 0.000 0.316 294 W C 0.570 176.742 176.519 -0.579 0.000 1.164 294 W CA -0.676 56.331 57.345 -0.564 0.000 1.204 294 W CB 1.265 30.199 29.460 -0.876 0.000 1.213 294 W HN 0.704 nan 8.180 nan 0.000 0.539 295 S N 2.434 118.091 115.700 -0.073 0.000 2.550 295 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 295 S C -1.597 173.111 174.600 0.180 0.000 1.145 295 S CA -0.911 57.226 58.200 -0.105 0.000 0.852 295 S CB 1.863 64.983 63.200 -0.134 0.000 1.119 295 S HN 0.526 nan 8.310 nan 0.000 0.465 296 W N 0.722 122.060 121.300 0.063 0.000 3.296 296 W HA 0.799 5.459 4.660 -0.000 0.000 0.314 296 W C -1.717 174.860 176.519 0.097 0.000 1.238 296 W CA -0.697 56.712 57.345 0.106 0.000 1.193 296 W CB 1.117 30.756 29.460 0.298 0.000 1.383 296 W HN 0.718 nan 8.180 nan 0.000 0.545 297 N N 2.195 121.068 118.700 0.288 0.000 2.640 297 N HA 0.414 5.154 4.740 -0.000 0.000 0.262 297 N C -1.269 174.364 175.510 0.205 0.000 1.174 297 N CA -0.057 53.101 53.050 0.181 0.000 0.791 297 N CB 1.305 39.828 38.487 0.060 0.000 1.279 297 N HN 0.678 nan 8.380 nan 0.000 0.535 298 T N -2.033 112.699 114.554 0.297 0.000 2.907 298 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 298 T C 1.238 176.049 174.700 0.185 0.000 1.066 298 T CA -0.481 61.754 62.100 0.225 0.000 1.012 298 T CB 1.294 70.337 68.868 0.291 0.000 1.184 298 T HN 0.124 nan 8.240 nan 0.000 0.522 299 G N -0.295 108.584 108.800 0.131 0.000 2.448 299 G HA2 0.166 4.126 3.960 -0.000 0.000 0.218 299 G HA3 0.166 4.126 3.960 -0.000 0.000 0.218 299 G C -0.047 174.922 174.900 0.115 0.000 1.135 299 G CA 0.380 45.542 45.100 0.103 0.000 0.784 299 G HN 0.755 nan 8.290 nan 0.000 0.543 300 D N -0.776 119.717 120.400 0.155 0.000 2.671 300 D HA 0.554 5.194 4.640 -0.000 0.000 0.232 300 D C -0.193 176.216 176.300 0.181 0.000 1.114 300 D CA -0.368 53.715 54.000 0.137 0.000 0.858 300 D CB 2.030 42.894 40.800 0.106 0.000 1.544 300 D HN 0.144 nan 8.370 nan 0.000 0.471 301 A N 2.046 124.916 122.820 0.084 0.000 2.386 301 A HA 0.383 4.703 4.320 -0.000 0.000 0.248 301 A C -1.432 176.000 177.584 -0.252 0.000 1.082 301 A CA -0.697 51.329 52.037 -0.018 0.000 0.789 301 A CB 0.100 19.076 19.000 -0.040 0.000 1.025 301 A HN 0.320 nan 8.150 nan 0.000 0.490 302 P HA -0.106 nan 4.420 nan 0.000 0.217 302 P C 0.129 177.217 177.300 -0.354 0.000 1.151 302 P CA 1.433 63.942 63.100 -0.985 0.000 0.849 302 P CB 0.218 30.975 31.700 -1.572 0.000 0.787 303 E N -1.583 118.441 120.200 -0.292 0.000 2.343 303 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 303 E C 0.232 176.754 176.600 -0.129 0.000 0.895 303 E CA -0.737 55.573 56.400 -0.149 0.000 0.767 303 E CB 1.784 31.405 29.700 -0.132 0.000 1.248 303 E HN -0.097 nan 8.360 nan 0.000 0.440 304 G N 0.419 109.167 108.800 -0.087 0.000 2.621 304 G HA2 0.028 3.988 3.960 -0.000 0.000 0.271 304 G HA3 0.028 3.988 3.960 -0.000 0.000 0.271 304 G C 0.689 175.533 174.900 -0.093 0.000 1.236 304 G CA -0.104 44.946 45.100 -0.083 0.000 0.958 304 G HN 0.264 nan 8.290 nan 0.000 0.512 305 Q N -0.729 119.018 119.800 -0.089 0.000 2.119 305 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 305 Q C 2.555 178.518 176.000 -0.061 0.000 0.972 305 Q CA 1.884 57.634 55.803 -0.087 0.000 0.847 305 Q CB -0.565 28.127 28.738 -0.078 0.000 0.903 305 Q HN 0.725 nan 8.270 nan 0.000 0.433 306 T N -2.737 111.788 114.554 -0.048 0.000 3.122 306 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 306 T C 1.373 176.055 174.700 -0.031 0.000 1.067 306 T CA 0.536 62.616 62.100 -0.034 0.000 0.966 306 T CB 0.064 68.916 68.868 -0.026 0.000 1.002 306 T HN 0.192 nan 8.240 nan 0.000 0.542 307 S N -0.183 115.495 115.700 -0.038 0.000 2.632 307 S HA 0.615 5.085 4.470 -0.000 0.000 0.237 307 S C 0.893 175.477 174.600 -0.027 0.000 1.037 307 S CA -0.172 58.009 58.200 -0.032 0.000 1.009 307 S CB 0.030 63.211 63.200 -0.032 0.000 0.974 307 S HN 0.640 nan 8.310 nan 0.000 0.544 308 A N 2.254 125.050 122.820 -0.041 0.000 2.454 308 A HA 0.586 4.906 4.320 -0.000 0.000 0.260 308 A C 1.113 178.687 177.584 -0.017 0.000 1.106 308 A CA 0.321 52.335 52.037 -0.040 0.000 0.780 308 A CB 0.202 19.154 19.000 -0.080 0.000 1.044 308 A HN 0.586 nan 8.150 nan 0.000 0.498 309 T N -0.540 114.020 114.554 0.011 0.000 3.409 309 T HA 0.343 4.693 4.350 -0.000 0.000 0.188 309 T C 0.437 175.155 174.700 0.029 0.000 0.929 309 T CA 0.714 62.824 62.100 0.016 0.000 1.184 309 T CB -0.004 68.873 68.868 0.016 0.000 1.570 309 T HN 0.503 nan 8.240 nan 0.000 0.367 310 T N 3.155 117.747 114.554 0.063 0.000 2.812 310 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 310 T C -1.135 173.646 174.700 0.134 0.000 0.990 310 T CA -0.564 61.585 62.100 0.081 0.000 0.960 310 T CB 1.720 70.636 68.868 0.080 0.000 0.948 310 T HN 0.416 nan 8.240 nan 0.000 0.438 311 L N 5.676 126.935 121.223 0.060 0.000 2.454 311 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 311 L C -0.837 176.134 176.870 0.169 0.000 1.139 311 L CA 0.067 54.915 54.840 0.014 0.000 0.911 311 L CB -0.592 41.271 42.059 -0.327 0.000 1.262 311 L HN 0.427 nan 8.230 nan 0.000 0.453 312 V N 4.052 124.133 119.914 0.278 0.000 2.448 312 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 312 V C 0.360 176.623 176.094 0.282 0.000 1.025 312 V CA -0.453 61.993 62.300 0.244 0.000 0.859 312 V CB 1.912 33.841 31.823 0.176 0.000 0.988 312 V HN 0.819 nan 8.190 nan 0.000 0.431 313 T N 1.122 115.828 114.554 0.253 0.000 2.875 313 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 313 T C 0.253 175.090 174.700 0.228 0.000 0.995 313 T CA -0.456 61.804 62.100 0.266 0.000 1.060 313 T CB 1.430 70.432 68.868 0.222 0.000 0.967 313 T HN 0.817 nan 8.240 nan 0.000 0.476 314 S N 2.608 118.424 115.700 0.193 0.000 2.579 314 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 314 S C -2.637 172.014 174.600 0.085 0.000 1.345 314 S CA -1.137 57.108 58.200 0.074 0.000 1.031 314 S CB -0.462 62.821 63.200 0.137 0.000 0.892 314 S HN 0.603 nan 8.310 nan 0.000 0.529 315 P HA 0.162 nan 4.420 nan 0.000 0.262 315 P C -0.979 176.384 177.300 0.106 0.000 1.182 315 P CA 0.062 63.038 63.100 -0.206 0.000 0.761 315 P CB -0.012 31.384 31.700 -0.506 0.000 0.795 316 F N 3.695 123.670 119.950 0.042 0.000 2.444 316 F HA 0.450 4.978 4.527 0.000 0.000 0.342 316 F C -0.472 175.426 175.800 0.163 0.000 1.121 316 F CA -0.323 57.769 58.000 0.154 0.000 0.997 316 F CB 1.042 40.177 39.000 0.225 0.000 1.130 316 F HN 0.073 nan 8.300 nan 0.000 0.454 317 T N 8.154 122.441 114.554 -0.445 0.000 2.779 317 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 317 T C -0.866 173.449 174.700 -0.642 0.000 0.987 317 T CA -0.210 61.642 62.100 -0.414 0.000 0.966 317 T CB 0.498 69.330 68.868 -0.060 0.000 0.933 317 T HN 0.465 nan 8.240 nan 0.000 0.442 318 F N 0.746 120.289 119.950 -0.678 0.000 2.640 318 F HA 0.859 5.386 4.527 -0.000 0.000 0.324 318 F C -1.630 173.983 175.800 -0.311 0.000 1.077 318 F CA -1.705 56.076 58.000 -0.364 0.000 0.965 318 F CB 1.266 40.104 39.000 -0.270 0.000 1.351 318 F HN 0.391 nan 8.300 nan 0.000 0.487 319 Y N 0.396 120.741 120.300 0.074 0.000 2.499 319 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 319 Y C -1.046 174.955 175.900 0.169 0.000 0.987 319 Y CA -1.002 57.068 58.100 -0.051 0.000 1.044 319 Y CB 2.227 40.675 38.460 -0.019 0.000 1.245 319 Y HN 0.689 nan 8.280 nan 0.000 0.461 320 Y N -0.819 119.604 120.300 0.205 0.000 2.609 320 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 320 Y C -1.442 174.620 175.900 0.270 0.000 1.129 320 Y CA -2.145 56.108 58.100 0.255 0.000 1.040 320 Y CB 0.625 39.113 38.460 0.046 0.000 1.310 320 Y HN 0.453 nan 8.280 nan 0.000 0.460 321 I N 4.798 125.744 120.570 0.627 0.000 2.533 321 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 321 I C 0.531 176.910 176.117 0.435 0.000 1.109 321 I CA -0.230 61.284 61.300 0.356 0.000 1.412 321 I CB 0.464 38.564 38.000 0.166 0.000 1.396 321 I HN 0.712 nan 8.210 nan 0.000 0.543 322 R N 4.857 125.491 120.500 0.223 0.000 2.500 322 R HA 0.408 4.748 4.340 -0.000 0.000 0.277 322 R C -0.340 176.030 176.300 0.116 0.000 1.026 322 R CA -0.768 55.449 56.100 0.195 0.000 1.058 322 R CB 1.092 31.405 30.300 0.022 0.000 1.078 322 R HN 0.459 nan 8.270 nan 0.000 0.509 323 E N 1.110 121.360 120.200 0.082 0.000 2.404 323 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 323 E C -0.762 175.843 176.600 0.008 0.000 1.074 323 E CA -0.048 56.386 56.400 0.057 0.000 0.917 323 E CB 0.722 30.427 29.700 0.008 0.000 0.965 323 E HN 0.462 nan 8.360 nan 0.000 0.433 324 D N 2.362 122.779 120.400 0.028 0.000 2.348 324 D HA 0.126 4.765 4.640 -0.000 0.000 0.249 324 D C -0.294 176.012 176.300 0.010 0.000 1.110 324 D CA -0.251 53.752 54.000 0.005 0.000 0.967 324 D CB 0.670 41.480 40.800 0.015 0.000 1.139 324 D HN 0.458 nan 8.370 nan 0.000 0.466 325 D N 0.000 120.397 120.400 -0.004 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 325 D CA 0.000 54.006 54.000 0.010 0.000 0.868 325 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683