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 3e8k_1_G DATA FIRST_RESID 128 DATA SEQUENCE GLRRLTIRDL LAQGRTSSNA LEYVREEVFT NAPGDXXXXX XXXXSDITFS DATA SEQUENCE KQTANVKTIA HWVQASRQVM DDAPMLQSYI NNRLMYGLAL KEEGQLLNGD DATA SEQUENCE GTGDNLEGLN KVATAYDTSL NATGDTRADI IAHAIYQVTE SEFSASGIVL DATA SEQUENCE NPRDWHNIAL LKDNEGRYIF GGPQAFTSNI MWGLPVVPTK AQAAGTFTVG DATA SEQUENCE GFDMASQVFD RMDATVEVSR EDRDNFVKNM LTILCEERLA LAHYRPTAII DATA SEQUENCE KGTFSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.813 174.900 -0.146 0.000 0.946 128 G CA 0.000 44.829 45.100 -0.452 0.000 0.502 129 L N 0.449 121.705 121.223 0.057 0.000 2.263 129 L HA -0.063 4.277 4.340 0.000 0.000 0.216 129 L C 2.160 179.029 176.870 -0.001 0.000 1.111 129 L CA 2.494 57.370 54.840 0.061 0.000 0.773 129 L CB -0.192 41.942 42.059 0.125 0.000 0.906 129 L HN 0.619 nan 8.230 nan 0.000 0.439 130 R N -1.988 118.500 120.500 -0.020 0.000 3.870 130 R HA -0.199 4.141 4.340 0.000 0.000 0.463 130 R C -0.035 176.260 176.300 -0.009 0.000 0.790 130 R CA 1.243 57.320 56.100 -0.038 0.000 1.576 130 R CB -1.382 28.889 30.300 -0.050 0.000 2.233 130 R HN 0.278 nan 8.270 nan 0.000 0.463 131 R N 1.550 122.054 120.500 0.006 0.000 2.246 131 R HA 0.306 4.646 4.340 0.000 0.000 0.332 131 R C 0.672 176.989 176.300 0.029 0.000 0.974 131 R CA -0.507 55.587 56.100 -0.009 0.000 0.837 131 R CB 0.572 30.844 30.300 -0.047 0.000 1.145 131 R HN 0.043 nan 8.270 nan 0.000 0.467 132 L N 5.001 126.241 121.223 0.029 0.000 3.461 132 L HA -0.095 4.245 4.340 0.000 0.000 0.246 132 L C 0.374 177.243 176.870 -0.001 0.000 1.454 132 L CA 0.904 55.770 54.840 0.045 0.000 1.091 132 L CB -2.197 39.879 42.059 0.028 0.000 1.512 132 L HN 1.052 nan 8.230 nan 0.000 0.444 133 T N -2.084 112.461 114.554 -0.015 0.000 13.920 133 T HA -0.373 3.977 4.350 0.000 0.000 0.417 133 T C 1.243 175.924 174.700 -0.032 0.000 1.442 133 T CA 1.121 63.194 62.100 -0.045 0.000 2.330 133 T CB -0.650 68.171 68.868 -0.079 0.000 2.759 133 T HN 0.154 nan 8.240 nan 0.000 0.364 134 I N 2.132 122.693 120.570 -0.014 0.000 2.852 134 I HA 0.130 4.300 4.170 0.000 0.000 0.264 134 I C 2.917 179.053 176.117 0.030 0.000 1.179 134 I CA 1.381 62.697 61.300 0.027 0.000 1.480 134 I CB -1.266 36.770 38.000 0.060 0.000 1.111 134 I HN 0.566 nan 8.210 nan 0.000 0.441 135 R N 1.527 122.031 120.500 0.008 0.000 2.080 135 R HA -0.227 4.113 4.340 0.000 0.000 0.236 135 R C 1.450 177.749 176.300 -0.001 0.000 1.137 135 R CA 2.178 58.281 56.100 0.005 0.000 0.943 135 R CB -0.174 30.123 30.300 -0.006 0.000 0.846 135 R HN 0.133 nan 8.270 nan 0.000 0.431 136 D N 0.126 120.520 120.400 -0.009 0.000 2.392 136 D HA -0.056 4.584 4.640 0.000 0.000 0.228 136 D C 1.361 177.644 176.300 -0.028 0.000 1.003 136 D CA 0.555 54.544 54.000 -0.017 0.000 0.917 136 D CB 0.149 40.939 40.800 -0.017 0.000 0.890 136 D HN 0.313 nan 8.370 nan 0.000 0.532 137 L N -0.765 120.444 121.223 -0.023 0.000 2.477 137 L HA 0.168 4.508 4.340 0.000 0.000 0.220 137 L C 0.433 177.329 176.870 0.044 0.000 1.106 137 L CA 0.243 55.057 54.840 -0.044 0.000 0.851 137 L CB 0.313 42.308 42.059 -0.108 0.000 0.994 137 L HN -0.075 nan 8.230 nan 0.000 0.462 138 L N -0.394 120.863 121.223 0.056 0.000 2.334 138 L HA 0.552 4.892 4.340 0.000 0.000 0.273 138 L C 0.313 177.173 176.870 -0.017 0.000 1.013 138 L CA -0.826 54.048 54.840 0.057 0.000 0.816 138 L CB 1.658 43.754 42.059 0.063 0.000 1.278 138 L HN -0.146 nan 8.230 nan 0.000 0.431 139 A N 2.756 125.549 122.820 -0.045 0.000 2.548 139 A HA 0.220 4.540 4.320 0.000 0.000 0.247 139 A C -0.075 177.416 177.584 -0.155 0.000 1.067 139 A CA 0.150 52.130 52.037 -0.095 0.000 0.757 139 A CB -0.019 18.910 19.000 -0.118 0.000 0.996 139 A HN 0.765 nan 8.150 nan 0.000 0.504 140 Q N 0.524 120.234 119.800 -0.150 0.000 2.180 140 Q HA 0.702 5.042 4.340 0.000 0.000 0.241 140 Q C 0.372 176.212 176.000 -0.267 0.000 0.970 140 Q CA -0.080 55.608 55.803 -0.192 0.000 0.919 140 Q CB 1.986 30.659 28.738 -0.108 0.000 1.222 140 Q HN 0.996 nan 8.270 nan 0.000 0.482 141 G N -0.019 108.591 108.800 -0.315 0.000 2.488 141 G HA2 0.486 4.446 3.960 0.000 0.000 0.301 141 G HA3 0.486 4.446 3.960 0.000 0.000 0.301 141 G C -1.572 173.248 174.900 -0.133 0.000 1.339 141 G CA -0.817 44.106 45.100 -0.295 0.000 0.803 141 G HN 0.422 nan 8.290 nan 0.000 0.482 142 R N -1.220 119.299 120.500 0.032 0.000 2.888 142 R HA 0.852 5.192 4.340 0.000 0.000 0.266 142 R C -1.074 175.407 176.300 0.301 0.000 1.020 142 R CA -0.757 55.428 56.100 0.142 0.000 0.963 142 R CB 2.293 32.643 30.300 0.084 0.000 1.197 142 R HN 0.644 nan 8.270 nan 0.000 0.481 143 T N -1.102 113.585 114.554 0.221 0.000 2.889 143 T HA 0.290 4.640 4.350 0.000 0.000 0.315 143 T C -0.923 173.827 174.700 0.084 0.000 1.291 143 T CA -0.497 61.702 62.100 0.165 0.000 1.028 143 T CB 1.578 70.523 68.868 0.130 0.000 1.235 143 T HN 0.415 nan 8.240 nan 0.000 0.491 144 S N 2.006 117.735 115.700 0.049 0.000 2.661 144 S HA 0.455 4.925 4.470 0.000 0.000 0.245 144 S C 0.066 174.674 174.600 0.012 0.000 1.117 144 S CA -0.372 57.847 58.200 0.031 0.000 1.091 144 S CB -0.080 63.138 63.200 0.031 0.000 0.887 144 S HN 0.905 nan 8.310 nan 0.000 0.491 145 S N 0.783 116.484 115.700 0.002 0.000 2.998 145 S HA 0.551 5.021 4.470 0.000 0.000 0.321 145 S C -0.341 174.250 174.600 -0.014 0.000 1.171 145 S CA -0.661 57.532 58.200 -0.013 0.000 0.882 145 S CB 0.729 63.910 63.200 -0.032 0.000 1.301 145 S HN 0.083 nan 8.310 nan 0.000 0.629 146 N N 0.063 118.748 118.700 -0.024 0.000 2.143 146 N HA 0.576 5.316 4.740 0.000 0.000 0.222 146 N C -0.589 174.900 175.510 -0.034 0.000 1.264 146 N CA 0.471 53.508 53.050 -0.021 0.000 0.897 146 N CB 1.494 39.972 38.487 -0.015 0.000 1.092 146 N HN 0.875 nan 8.380 nan 0.000 0.516 147 A N 0.340 123.129 122.820 -0.053 0.000 2.515 147 A HA 0.762 5.082 4.320 0.000 0.000 0.298 147 A C -1.609 175.913 177.584 -0.104 0.000 1.059 147 A CA -0.519 51.476 52.037 -0.070 0.000 0.698 147 A CB 1.131 20.092 19.000 -0.066 0.000 1.289 147 A HN 0.056 nan 8.150 nan 0.000 0.404 148 L N 1.841 122.990 121.223 -0.123 0.000 2.372 148 L HA 0.399 4.739 4.340 0.000 0.000 0.273 148 L C -0.419 176.339 176.870 -0.188 0.000 0.989 148 L CA -0.221 54.527 54.840 -0.154 0.000 0.841 148 L CB 1.835 43.779 42.059 -0.191 0.000 1.225 148 L HN 0.799 nan 8.230 nan 0.000 0.414 149 E N 4.080 124.175 120.200 -0.176 0.000 1.924 149 E HA 0.206 4.556 4.350 0.000 0.000 0.261 149 E C -1.123 175.370 176.600 -0.178 0.000 1.088 149 E CA -0.359 55.904 56.400 -0.230 0.000 0.909 149 E CB 0.359 29.973 29.700 -0.143 0.000 1.112 149 E HN 0.372 nan 8.360 nan 0.000 0.425 150 Y N -1.037 119.173 120.300 -0.150 0.000 2.568 150 Y HA 0.592 5.142 4.550 0.000 0.000 0.327 150 Y C -0.190 175.610 175.900 -0.168 0.000 1.163 150 Y CA -1.666 56.327 58.100 -0.178 0.000 1.219 150 Y CB 0.425 38.708 38.460 -0.294 0.000 1.308 150 Y HN -0.099 nan 8.280 nan 0.000 0.503 151 V N 3.102 123.087 119.914 0.118 0.000 2.350 151 V HA 0.388 4.508 4.120 0.000 0.000 0.276 151 V C -0.017 176.066 176.094 -0.019 0.000 1.028 151 V CA -0.828 61.500 62.300 0.047 0.000 0.860 151 V CB 0.621 32.496 31.823 0.087 0.000 0.990 151 V HN 0.809 nan 8.190 nan 0.000 0.453 152 R N 3.829 124.326 120.500 -0.005 0.000 2.221 152 R HA 0.309 4.650 4.340 0.000 0.000 0.327 152 R C -0.196 175.992 176.300 -0.187 0.000 1.033 152 R CA -0.458 55.612 56.100 -0.051 0.000 0.887 152 R CB 0.731 31.073 30.300 0.070 0.000 1.057 152 R HN 0.743 nan 8.270 nan 0.000 0.455 153 E N 3.432 123.483 120.200 -0.248 0.000 1.865 153 E HA -0.028 4.322 4.350 0.000 0.000 0.269 153 E C -0.850 175.659 176.600 -0.152 0.000 1.177 153 E CA -0.007 56.178 56.400 -0.357 0.000 0.932 153 E CB 0.706 30.224 29.700 -0.304 0.000 1.066 153 E HN 0.420 nan 8.360 nan 0.000 0.405 154 E N 2.756 122.902 120.200 -0.090 0.000 1.795 154 E HA 0.007 4.357 4.350 0.000 0.000 0.261 154 E C -0.293 176.328 176.600 0.035 0.000 1.238 154 E CA -0.097 56.294 56.400 -0.015 0.000 1.001 154 E CB 0.151 29.853 29.700 0.003 0.000 1.065 154 E HN 0.240 nan 8.360 nan 0.000 0.418 155 V N 4.254 124.190 119.914 0.036 0.000 3.484 155 V HA 0.012 4.132 4.120 0.000 0.000 0.304 155 V C -0.429 175.799 176.094 0.223 0.000 1.116 155 V CA 0.364 62.727 62.300 0.105 0.000 1.187 155 V CB 0.464 32.322 31.823 0.058 0.000 1.062 155 V HN 0.600 nan 8.190 nan 0.000 0.489 156 F N 4.018 123.985 119.950 0.028 0.000 2.646 156 F HA 0.388 4.915 4.527 0.000 0.000 0.364 156 F C 1.038 176.851 175.800 0.021 0.000 1.137 156 F CA -0.397 57.618 58.000 0.025 0.000 1.085 156 F CB 1.050 40.073 39.000 0.038 0.000 1.331 156 F HN 0.770 nan 8.300 nan 0.000 0.472 157 T N 2.105 116.596 114.554 -0.105 0.000 2.684 157 T HA -0.178 4.172 4.350 0.000 0.000 0.267 157 T C 1.534 175.976 174.700 -0.430 0.000 1.036 157 T CA 1.465 63.452 62.100 -0.189 0.000 1.148 157 T CB -0.762 68.025 68.868 -0.135 0.000 0.863 157 T HN 0.820 nan 8.240 nan 0.000 0.436 158 N N 2.945 121.139 118.700 -0.844 0.000 1.150 158 N HA -0.335 4.405 4.740 0.000 0.000 0.130 158 N C 0.136 175.358 175.510 -0.480 0.000 0.650 158 N CA 0.868 53.235 53.050 -1.138 0.000 0.910 158 N CB -1.500 35.788 38.487 -1.998 0.000 1.255 158 N HN 1.115 nan 8.380 nan 0.000 0.537 159 A N -0.157 122.446 122.820 -0.362 0.000 2.594 159 A HA 0.612 4.932 4.320 0.000 0.000 0.291 159 A C -1.899 175.622 177.584 -0.103 0.000 1.105 159 A CA -0.492 51.446 52.037 -0.165 0.000 0.694 159 A CB 1.557 20.497 19.000 -0.101 0.000 1.291 159 A HN 0.494 nan 8.150 nan 0.000 0.410 160 P HA -0.282 nan 4.420 nan 0.000 0.225 160 P C 1.368 178.668 177.300 0.001 0.000 1.154 160 P CA 2.506 65.594 63.100 -0.021 0.000 0.885 160 P CB -0.066 31.628 31.700 -0.010 0.000 0.785 161 G N -0.313 108.493 108.800 0.010 0.000 2.679 161 G HA2 -0.086 3.874 3.960 0.000 0.000 0.185 161 G HA3 -0.086 3.874 3.960 0.000 0.000 0.185 161 G C 0.301 175.241 174.900 0.066 0.000 1.656 161 G CA 0.508 45.630 45.100 0.037 0.000 0.892 161 G HN 0.267 nan 8.290 nan 0.000 0.389 173 D N 2.735 123.285 120.400 0.250 0.000 2.362 173 D HA 0.194 4.834 4.640 0.000 0.000 0.238 173 D C 0.529 176.982 176.300 0.256 0.000 1.212 173 D CA -0.033 54.094 54.000 0.213 0.000 0.902 173 D CB 0.376 41.270 40.800 0.155 0.000 1.180 173 D HN 0.356 nan 8.370 nan 0.000 0.445 174 I N -1.550 119.169 120.570 0.248 0.000 2.339 174 I HA 0.339 4.509 4.170 0.000 0.000 0.290 174 I C 0.064 176.377 176.117 0.326 0.000 0.994 174 I CA -0.563 60.883 61.300 0.243 0.000 1.191 174 I CB 0.246 38.358 38.000 0.186 0.000 1.343 174 I HN 0.039 nan 8.210 nan 0.000 0.458 175 T N 6.251 120.933 114.554 0.213 0.000 2.701 175 T HA 0.450 4.800 4.350 0.000 0.000 0.303 175 T C -0.283 174.691 174.700 0.457 0.000 1.030 175 T CA 0.371 62.633 62.100 0.270 0.000 1.010 175 T CB 0.463 69.370 68.868 0.064 0.000 1.007 175 T HN 0.466 nan 8.240 nan 0.000 0.532 176 F N 0.360 120.307 119.950 -0.004 0.000 2.540 176 F HA 0.505 5.032 4.527 0.000 0.000 0.317 176 F C 0.335 176.129 175.800 -0.010 0.000 1.104 176 F CA -0.988 57.016 58.000 0.007 0.000 0.913 176 F CB 2.096 41.104 39.000 0.014 0.000 1.170 176 F HN 0.452 nan 8.300 nan 0.000 0.450 177 S N 3.941 119.703 115.700 0.104 0.000 2.789 177 S HA 0.237 4.707 4.470 0.000 0.000 0.286 177 S C -0.870 173.727 174.600 -0.006 0.000 1.153 177 S CA -0.872 57.352 58.200 0.039 0.000 1.084 177 S CB 0.791 63.994 63.200 0.006 0.000 1.036 177 S HN 0.675 nan 8.310 nan 0.000 0.484 178 K N 3.132 123.524 120.400 -0.013 0.000 2.437 178 K HA 0.016 4.336 4.320 0.000 0.000 0.277 178 K C -0.317 176.189 176.600 -0.156 0.000 1.073 178 K CA 0.460 56.702 56.287 -0.075 0.000 1.105 178 K CB 0.275 32.739 32.500 -0.059 0.000 0.881 178 K HN 0.631 nan 8.250 nan 0.000 0.475 179 Q N 2.405 122.018 119.800 -0.311 0.000 2.394 179 Q HA 0.394 4.734 4.340 0.000 0.000 0.273 179 Q C -1.518 174.060 176.000 -0.705 0.000 1.089 179 Q CA -0.513 55.008 55.803 -0.469 0.000 0.812 179 Q CB 2.387 30.825 28.738 -0.499 0.000 1.353 179 Q HN 0.593 nan 8.270 nan 0.000 0.438 180 T N 1.565 115.827 114.554 -0.487 0.000 2.841 180 T HA 0.879 5.229 4.350 0.000 0.000 0.283 180 T C -1.297 173.248 174.700 -0.259 0.000 1.000 180 T CA -0.493 61.379 62.100 -0.381 0.000 0.977 180 T CB 1.443 70.188 68.868 -0.204 0.000 0.979 180 T HN 0.617 nan 8.240 nan 0.000 0.446 181 A N 3.623 126.345 122.820 -0.164 0.000 2.311 181 A HA 0.634 4.954 4.320 0.000 0.000 0.306 181 A C 0.004 177.578 177.584 -0.018 0.000 1.189 181 A CA -0.861 51.181 52.037 0.009 0.000 0.791 181 A CB 0.498 19.619 19.000 0.202 0.000 1.172 181 A HN 0.723 nan 8.150 nan 0.000 0.481 182 N N 0.702 119.398 118.700 -0.006 0.000 2.503 182 N HA 0.315 5.055 4.740 0.000 0.000 0.267 182 N C -0.537 174.977 175.510 0.005 0.000 1.214 182 N CA -0.003 53.041 53.050 -0.010 0.000 0.959 182 N CB 1.655 40.138 38.487 -0.007 0.000 1.142 182 N HN 0.332 nan 8.380 nan 0.000 0.455 183 V N 3.199 123.114 119.914 0.001 0.000 2.333 183 V HA 0.210 4.330 4.120 0.000 0.000 0.274 183 V C 0.396 176.500 176.094 0.018 0.000 1.028 183 V CA -0.484 61.825 62.300 0.015 0.000 0.851 183 V CB 0.691 32.520 31.823 0.011 0.000 1.000 183 V HN 0.410 nan 8.190 nan 0.000 0.456 184 K N 2.582 122.997 120.400 0.026 0.000 2.139 184 K HA 0.684 5.004 4.320 0.000 0.000 0.243 184 K C -0.149 176.468 176.600 0.029 0.000 0.983 184 K CA -0.539 55.762 56.287 0.024 0.000 0.890 184 K CB 2.052 34.568 32.500 0.026 0.000 1.090 184 K HN 0.553 nan 8.250 nan 0.000 0.445 185 T N 1.823 116.393 114.554 0.026 0.000 2.856 185 T HA 0.695 5.045 4.350 0.000 0.000 0.283 185 T C -0.002 174.719 174.700 0.035 0.000 1.008 185 T CA -0.745 61.373 62.100 0.030 0.000 0.997 185 T CB 0.731 69.613 68.868 0.024 0.000 0.992 185 T HN 0.560 nan 8.240 nan 0.000 0.454 186 I N -0.627 119.970 120.570 0.045 0.000 2.722 186 I HA 0.969 5.139 4.170 0.000 0.000 0.295 186 I C -0.942 175.221 176.117 0.077 0.000 1.161 186 I CA -1.341 59.994 61.300 0.058 0.000 1.032 186 I CB 1.969 40.003 38.000 0.057 0.000 1.244 186 I HN 0.763 nan 8.210 nan 0.000 0.421 187 A N 2.620 125.505 122.820 0.108 0.000 2.583 187 A HA 0.789 5.109 4.320 0.000 0.000 0.289 187 A C -1.964 175.771 177.584 0.251 0.000 1.151 187 A CA -0.536 51.590 52.037 0.148 0.000 0.695 187 A CB 1.648 20.718 19.000 0.117 0.000 1.290 187 A HN 0.914 nan 8.150 nan 0.000 0.419 188 H N 0.918 120.075 119.070 0.146 0.000 2.547 188 H HA 0.623 5.179 4.556 0.000 0.000 0.342 188 H C -1.084 174.383 175.328 0.231 0.000 1.048 188 H CA -0.632 55.517 56.048 0.168 0.000 1.204 188 H CB 0.703 30.506 29.762 0.067 0.000 1.493 188 H HN 0.725 nan 8.280 nan 0.000 0.511 189 W N 4.958 126.025 121.300 -0.389 0.000 2.627 189 W HA 0.695 5.355 4.660 0.000 0.000 0.339 189 W C -1.915 174.374 176.519 -0.383 0.000 1.058 189 W CA -1.232 55.940 57.345 -0.288 0.000 1.223 189 W CB 0.031 29.405 29.460 -0.143 0.000 1.389 189 W HN 0.390 nan 8.180 nan 0.000 0.541 190 V N 2.661 122.458 119.914 -0.194 0.000 2.777 190 V HA 0.175 4.295 4.120 0.000 0.000 0.306 190 V C -0.233 175.809 176.094 -0.087 0.000 1.112 190 V CA -0.878 61.261 62.300 -0.268 0.000 0.917 190 V CB 1.779 33.508 31.823 -0.157 0.000 1.018 190 V HN 0.626 nan 8.190 nan 0.000 0.426 191 Q N 2.030 121.782 119.800 -0.081 0.000 2.306 191 Q HA 0.819 5.159 4.340 0.000 0.000 0.241 191 Q C -0.026 175.941 176.000 -0.055 0.000 0.948 191 Q CA -0.105 55.692 55.803 -0.009 0.000 0.886 191 Q CB 2.070 30.828 28.738 0.034 0.000 1.227 191 Q HN 0.998 nan 8.270 nan 0.000 0.457 192 A N 0.994 123.783 122.820 -0.052 0.000 2.534 192 A HA 0.712 5.032 4.320 0.000 0.000 0.300 192 A C -1.310 176.251 177.584 -0.039 0.000 1.223 192 A CA -0.481 51.508 52.037 -0.079 0.000 0.666 192 A CB 1.378 20.273 19.000 -0.175 0.000 1.316 192 A HN 0.614 nan 8.150 nan 0.000 0.468 193 S N -1.230 114.447 115.700 -0.040 0.000 2.568 193 S HA 0.505 4.975 4.470 0.000 0.000 0.302 193 S C 0.364 174.952 174.600 -0.019 0.000 1.082 193 S CA -0.510 57.681 58.200 -0.014 0.000 1.009 193 S CB 1.476 64.674 63.200 -0.003 0.000 1.069 193 S HN 0.659 nan 8.310 nan 0.000 0.500 194 R N 1.129 121.627 120.500 -0.004 0.000 2.328 194 R HA 0.026 4.366 4.340 0.000 0.000 0.207 194 R C 1.660 177.956 176.300 -0.005 0.000 1.056 194 R CA 0.496 56.592 56.100 -0.006 0.000 1.016 194 R CB -0.180 30.124 30.300 0.007 0.000 0.872 194 R HN 0.584 nan 8.270 nan 0.000 0.471 195 Q N 0.382 120.181 119.800 -0.001 0.000 2.226 195 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 195 Q C 2.062 178.061 176.000 -0.002 0.000 0.975 195 Q CA 1.095 56.900 55.803 0.003 0.000 0.866 195 Q CB 0.007 28.750 28.738 0.007 0.000 0.915 195 Q HN 0.243 nan 8.270 nan 0.000 0.440 196 V N 0.792 120.698 119.914 -0.013 0.000 2.719 196 V HA -0.168 3.952 4.120 0.000 0.000 0.252 196 V C 2.058 178.136 176.094 -0.027 0.000 1.065 196 V CA 0.977 63.262 62.300 -0.024 0.000 1.086 196 V CB -0.390 31.397 31.823 -0.060 0.000 0.700 196 V HN 0.285 nan 8.190 nan 0.000 0.467 197 M N 0.743 120.327 119.600 -0.026 0.000 2.610 197 M HA -0.104 4.376 4.480 0.000 0.000 0.257 197 M C -0.474 175.817 176.300 -0.014 0.000 1.070 197 M CA 1.086 56.373 55.300 -0.023 0.000 1.047 197 M CB -1.189 31.400 32.600 -0.018 0.000 1.386 197 M HN 0.295 nan 8.290 nan 0.000 0.493 198 D N 0.234 120.630 120.400 -0.008 0.000 2.686 198 D HA 0.476 5.116 4.640 0.000 0.000 0.249 198 D C -1.151 175.151 176.300 0.004 0.000 1.260 198 D CA -0.101 53.898 54.000 -0.002 0.000 0.910 198 D CB 1.033 41.834 40.800 0.001 0.000 1.323 198 D HN 0.012 nan 8.370 nan 0.000 0.561 199 D N 0.906 121.310 120.400 0.007 0.000 4.107 199 D HA 0.045 4.685 4.640 0.000 0.000 0.104 199 D C 1.053 177.364 176.300 0.019 0.000 0.583 199 D CA 0.244 54.252 54.000 0.014 0.000 1.277 199 D CB -0.712 40.099 40.800 0.018 0.000 1.317 199 D HN 0.305 nan 8.370 nan 0.000 0.542 200 A N 0.364 123.193 122.820 0.015 0.000 1.909 200 A HA -0.182 4.138 4.320 0.000 0.000 0.221 200 A C -0.440 177.160 177.584 0.026 0.000 1.223 200 A CA 2.132 54.180 52.037 0.019 0.000 0.658 200 A CB -1.230 17.779 19.000 0.014 0.000 0.831 200 A HN 0.367 nan 8.150 nan 0.000 0.462 201 P HA -0.266 nan 4.420 nan 0.000 0.216 201 P C 1.939 179.260 177.300 0.036 0.000 1.167 201 P CA 2.056 65.171 63.100 0.025 0.000 0.914 201 P CB -0.187 31.526 31.700 0.020 0.000 0.793 202 M N -1.576 118.048 119.600 0.040 0.000 2.074 202 M HA -0.142 4.338 4.480 0.000 0.000 0.259 202 M C 2.037 178.390 176.300 0.089 0.000 1.079 202 M CA 1.786 57.122 55.300 0.060 0.000 1.119 202 M CB -1.103 31.531 32.600 0.056 0.000 1.297 202 M HN -0.169 nan 8.290 nan 0.000 0.416 203 L N 1.019 122.282 121.223 0.065 0.000 1.956 203 L HA -0.271 4.069 4.340 0.000 0.000 0.216 203 L C 2.403 179.323 176.870 0.083 0.000 1.073 203 L CA 2.231 57.108 54.840 0.061 0.000 0.762 203 L CB -0.986 41.080 42.059 0.012 0.000 0.889 203 L HN 0.605 nan 8.230 nan 0.000 0.433 204 Q N -1.046 118.786 119.800 0.055 0.000 2.656 204 Q HA -0.147 4.193 4.340 0.000 0.000 0.221 204 Q C 1.204 177.242 176.000 0.063 0.000 0.974 204 Q CA 0.986 56.821 55.803 0.053 0.000 0.959 204 Q CB -0.100 28.659 28.738 0.035 0.000 0.989 204 Q HN 0.809 nan 8.270 nan 0.000 0.579 205 S N -2.448 113.306 115.700 0.089 0.000 2.727 205 S HA -0.034 4.436 4.470 0.000 0.000 0.249 205 S C 1.352 176.019 174.600 0.113 0.000 1.079 205 S CA -0.294 57.953 58.200 0.077 0.000 0.912 205 S CB -0.522 62.712 63.200 0.055 0.000 0.861 205 S HN 0.462 nan 8.310 nan 0.000 0.484 206 Y N 3.196 123.505 120.300 0.015 0.000 2.145 206 Y HA 0.059 4.609 4.550 0.000 0.000 0.286 206 Y C 1.902 177.820 175.900 0.030 0.000 1.145 206 Y CA 1.550 59.661 58.100 0.019 0.000 1.148 206 Y CB -0.543 37.927 38.460 0.017 0.000 0.981 206 Y HN 0.248 nan 8.280 nan 0.000 0.507 207 I N 0.664 121.433 120.570 0.332 0.000 2.113 207 I HA -0.351 3.819 4.170 0.000 0.000 0.238 207 I C 1.428 177.632 176.117 0.144 0.000 1.070 207 I CA 2.006 63.446 61.300 0.233 0.000 1.332 207 I CB -0.677 37.411 38.000 0.147 0.000 1.044 207 I HN 0.351 nan 8.210 nan 0.000 0.402 208 N N -0.052 118.707 118.700 0.099 0.000 2.362 208 N HA -0.044 4.696 4.740 0.000 0.000 0.204 208 N C 0.537 176.072 175.510 0.042 0.000 1.166 208 N CA 0.390 53.481 53.050 0.068 0.000 0.831 208 N CB -0.373 38.146 38.487 0.053 0.000 1.008 208 N HN 0.310 nan 8.380 nan 0.000 0.472 209 N N -0.667 118.052 118.700 0.031 0.000 2.211 209 N HA 0.179 4.919 4.740 0.000 0.000 0.216 209 N C 1.041 176.532 175.510 -0.033 0.000 1.240 209 N CA -0.002 53.037 53.050 -0.018 0.000 0.895 209 N CB 0.947 39.412 38.487 -0.036 0.000 1.102 209 N HN 0.252 nan 8.380 nan 0.000 0.498 210 R N -0.483 120.013 120.500 -0.007 0.000 3.059 210 R HA 0.279 4.619 4.340 0.000 0.000 0.161 210 R C 1.498 177.860 176.300 0.103 0.000 0.758 210 R CA -0.013 56.095 56.100 0.012 0.000 1.064 210 R CB -0.376 29.822 30.300 -0.170 0.000 1.538 210 R HN 0.041 nan 8.270 nan 0.000 0.574 211 L N 1.507 122.823 121.223 0.156 0.000 1.951 211 L HA -0.258 4.082 4.340 0.000 0.000 0.222 211 L C 2.211 179.183 176.870 0.171 0.000 1.078 211 L CA 1.855 56.835 54.840 0.233 0.000 0.778 211 L CB -0.255 41.969 42.059 0.274 0.000 0.893 211 L HN 0.305 nan 8.230 nan 0.000 0.436 212 M N -1.105 118.582 119.600 0.145 0.000 2.124 212 M HA -0.339 4.141 4.480 0.000 0.000 0.253 212 M C 2.290 178.660 176.300 0.116 0.000 1.077 212 M CA 2.074 57.444 55.300 0.117 0.000 1.085 212 M CB -1.671 30.992 32.600 0.105 0.000 1.320 212 M HN 0.435 nan 8.290 nan 0.000 0.404 213 Y N 0.634 120.926 120.300 -0.013 0.000 2.184 213 Y HA -0.013 4.537 4.550 0.000 0.000 0.290 213 Y C 2.417 178.263 175.900 -0.090 0.000 1.129 213 Y CA 1.671 59.744 58.100 -0.045 0.000 1.144 213 Y CB -0.947 37.484 38.460 -0.050 0.000 0.995 213 Y HN 0.260 nan 8.280 nan 0.000 0.513 214 G N 0.501 109.232 108.800 -0.116 0.000 2.475 214 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 214 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 214 G C 1.631 176.182 174.900 -0.581 0.000 1.125 214 G CA 1.179 46.064 45.100 -0.358 0.000 0.755 214 G HN 0.459 nan 8.290 nan 0.000 0.565 215 L N 1.302 122.322 121.223 -0.337 0.000 2.046 215 L HA 0.164 4.504 4.340 0.000 0.000 0.208 215 L C 3.041 179.788 176.870 -0.204 0.000 1.077 215 L CA 2.063 56.776 54.840 -0.210 0.000 0.747 215 L CB -0.800 41.261 42.059 0.004 0.000 0.896 215 L HN 0.229 nan 8.230 nan 0.000 0.432 216 A N -0.409 122.269 122.820 -0.236 0.000 1.883 216 A HA -0.213 4.107 4.320 0.000 0.000 0.217 216 A C 2.091 179.521 177.584 -0.257 0.000 1.186 216 A CA 2.143 54.044 52.037 -0.226 0.000 0.624 216 A CB -1.012 17.821 19.000 -0.278 0.000 0.822 216 A HN 0.449 nan 8.150 nan 0.000 0.444 217 L N -0.319 120.677 121.223 -0.378 0.000 2.261 217 L HA -0.131 4.209 4.340 0.000 0.000 0.216 217 L C 2.318 179.074 176.870 -0.189 0.000 1.114 217 L CA 2.156 56.820 54.840 -0.294 0.000 0.777 217 L CB -0.517 41.341 42.059 -0.335 0.000 0.910 217 L HN 0.494 nan 8.230 nan 0.000 0.440 218 K N 0.246 120.532 120.400 -0.189 0.000 2.078 218 K HA -0.120 4.200 4.320 0.000 0.000 0.203 218 K C 2.032 178.610 176.600 -0.038 0.000 1.043 218 K CA 0.927 57.161 56.287 -0.089 0.000 0.960 218 K CB 0.052 32.520 32.500 -0.054 0.000 0.761 218 K HN 0.475 nan 8.250 nan 0.000 0.448 219 E N 0.729 120.905 120.200 -0.041 0.000 2.209 219 E HA -0.269 4.081 4.350 0.000 0.000 0.196 219 E C 1.742 178.334 176.600 -0.013 0.000 0.993 219 E CA 1.347 57.741 56.400 -0.010 0.000 0.819 219 E CB -0.208 29.487 29.700 -0.009 0.000 0.745 219 E HN 0.434 nan 8.360 nan 0.000 0.477 220 E N 1.193 121.370 120.200 -0.038 0.000 2.171 220 E HA -0.183 4.167 4.350 0.000 0.000 0.197 220 E C 2.051 178.648 176.600 -0.004 0.000 0.997 220 E CA 1.317 57.701 56.400 -0.027 0.000 0.810 220 E CB -0.387 29.280 29.700 -0.056 0.000 0.738 220 E HN 0.428 nan 8.360 nan 0.000 0.467 221 G N 0.713 109.510 108.800 -0.005 0.000 2.480 221 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 221 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 221 G C 1.509 176.421 174.900 0.021 0.000 1.200 221 G CA 0.798 45.903 45.100 0.008 0.000 0.782 221 G HN 0.202 nan 8.290 nan 0.000 0.554 222 Q N 0.319 120.135 119.800 0.026 0.000 2.014 222 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 222 Q C 2.857 178.883 176.000 0.043 0.000 0.993 222 Q CA 1.143 56.966 55.803 0.034 0.000 0.850 222 Q CB -0.832 27.927 28.738 0.036 0.000 0.916 222 Q HN 0.534 nan 8.270 nan 0.000 0.417 223 L N 0.051 121.299 121.223 0.041 0.000 1.963 223 L HA -0.266 4.074 4.340 0.000 0.000 0.220 223 L C 2.489 179.398 176.870 0.065 0.000 1.076 223 L CA 1.232 56.104 54.840 0.054 0.000 0.772 223 L CB -0.900 41.188 42.059 0.047 0.000 0.892 223 L HN 0.215 nan 8.230 nan 0.000 0.435 224 L N -0.066 121.189 121.223 0.054 0.000 1.948 224 L HA -0.096 4.244 4.340 0.000 0.000 0.212 224 L C 0.890 177.782 176.870 0.036 0.000 1.074 224 L CA 1.879 56.751 54.840 0.053 0.000 0.753 224 L CB -0.466 41.619 42.059 0.043 0.000 0.888 224 L HN 0.288 nan 8.230 nan 0.000 0.432 225 N N 0.596 119.311 118.700 0.026 0.000 2.707 225 N HA 0.413 5.153 4.740 0.000 0.000 0.235 225 N C -0.423 175.100 175.510 0.023 0.000 1.028 225 N CA 0.273 53.333 53.050 0.016 0.000 0.906 225 N CB 1.028 39.520 38.487 0.008 0.000 1.131 225 N HN 0.417 nan 8.380 nan 0.000 0.509 226 G N -0.186 108.633 108.800 0.031 0.000 2.453 226 G HA2 0.187 4.147 3.960 0.000 0.000 0.323 226 G HA3 0.187 4.147 3.960 0.000 0.000 0.323 226 G C 0.293 175.212 174.900 0.031 0.000 1.198 226 G CA -0.284 44.839 45.100 0.039 0.000 0.959 226 G HN 0.219 nan 8.290 nan 0.000 0.482 227 D N 0.056 120.473 120.400 0.029 0.000 2.379 227 D HA 0.142 4.782 4.640 0.000 0.000 0.218 227 D C 1.977 178.289 176.300 0.020 0.000 1.006 227 D CA 1.476 55.488 54.000 0.019 0.000 0.893 227 D CB 0.059 40.868 40.800 0.015 0.000 1.019 227 D HN 0.984 nan 8.370 nan 0.000 0.503 228 G N 0.211 109.029 108.800 0.029 0.000 2.176 228 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 228 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 228 G C 0.498 175.407 174.900 0.015 0.000 0.979 228 G CA 1.000 46.115 45.100 0.025 0.000 0.641 228 G HN 0.740 nan 8.290 nan 0.000 0.530 229 T N -2.014 112.547 114.554 0.012 0.000 2.901 229 T HA 0.792 5.142 4.350 0.000 0.000 0.293 229 T C 1.339 176.043 174.700 0.008 0.000 1.084 229 T CA 1.186 63.291 62.100 0.007 0.000 1.008 229 T CB 1.576 70.447 68.868 0.004 0.000 1.170 229 T HN 2.216 nan 8.240 nan 0.000 0.509 230 G N 2.398 111.201 108.800 0.004 0.000 2.583 230 G HA2 -0.231 3.729 3.960 0.000 0.000 0.292 230 G HA3 -0.231 3.729 3.960 0.000 0.000 0.292 230 G C 0.093 174.997 174.900 0.007 0.000 1.203 230 G CA 0.522 45.625 45.100 0.004 0.000 0.987 230 G HN 0.844 nan 8.290 nan 0.000 0.554 231 D N 2.308 122.713 120.400 0.009 0.000 2.395 231 D HA 0.200 4.840 4.640 0.000 0.000 0.226 231 D C 0.531 176.842 176.300 0.020 0.000 1.146 231 D CA 0.113 54.120 54.000 0.012 0.000 0.830 231 D CB -0.236 40.570 40.800 0.010 0.000 0.958 231 D HN 0.306 nan 8.370 nan 0.000 0.501 232 N N 0.144 118.856 118.700 0.021 0.000 2.492 232 N HA 0.423 5.163 4.740 0.000 0.000 0.289 232 N C -0.075 175.455 175.510 0.033 0.000 1.133 232 N CA -0.382 52.684 53.050 0.027 0.000 0.961 232 N CB 1.797 40.299 38.487 0.025 0.000 1.186 232 N HN -0.069 nan 8.380 nan 0.000 0.493 233 L N -0.073 121.175 121.223 0.041 0.000 2.365 233 L HA 0.407 4.747 4.340 0.000 0.000 0.267 233 L C 0.691 177.604 176.870 0.071 0.000 1.033 233 L CA -0.774 54.099 54.840 0.054 0.000 0.802 233 L CB 0.920 43.010 42.059 0.053 0.000 1.267 233 L HN 0.536 nan 8.230 nan 0.000 0.457 234 E N 0.867 121.130 120.200 0.105 0.000 1.814 234 E HA 0.165 4.515 4.350 0.000 0.000 0.264 234 E C 0.084 176.825 176.600 0.236 0.000 1.179 234 E CA -0.450 56.043 56.400 0.154 0.000 0.972 234 E CB 0.436 30.268 29.700 0.220 0.000 1.077 234 E HN 0.689 nan 8.360 nan 0.000 0.417 235 G N 2.866 111.743 108.800 0.128 0.000 2.559 235 G HA2 -0.027 3.933 3.960 0.000 0.000 0.235 235 G HA3 -0.027 3.933 3.960 0.000 0.000 0.235 235 G C 0.808 175.760 174.900 0.087 0.000 1.266 235 G CA -0.573 44.595 45.100 0.113 0.000 0.847 235 G HN 0.515 nan 8.290 nan 0.000 0.583 236 L N 1.724 123.000 121.223 0.088 0.000 2.012 236 L HA -0.120 4.220 4.340 0.000 0.000 0.210 236 L C 2.655 179.447 176.870 -0.129 0.000 1.073 236 L CA 1.716 56.535 54.840 -0.036 0.000 0.748 236 L CB -0.873 41.166 42.059 -0.034 0.000 0.891 236 L HN 0.574 nan 8.230 nan 0.000 0.431 237 N N -0.406 118.253 118.700 -0.068 0.000 2.258 237 N HA -0.229 4.511 4.740 0.000 0.000 0.187 237 N C 1.728 177.187 175.510 -0.084 0.000 1.012 237 N CA 0.948 53.954 53.050 -0.073 0.000 0.870 237 N CB -0.247 38.213 38.487 -0.045 0.000 0.977 237 N HN 0.225 nan 8.380 nan 0.000 0.434 238 K N 0.325 120.675 120.400 -0.082 0.000 2.217 238 K HA 0.103 4.423 4.320 0.000 0.000 0.202 238 K C 0.823 177.351 176.600 -0.121 0.000 1.051 238 K CA 0.719 56.959 56.287 -0.078 0.000 0.952 238 K CB 0.228 32.700 32.500 -0.046 0.000 0.736 238 K HN 0.038 nan 8.250 nan 0.000 0.453 239 V N 0.307 120.095 119.914 -0.210 0.000 3.578 239 V HA 0.379 4.499 4.120 0.000 0.000 0.290 239 V C 0.763 176.727 176.094 -0.217 0.000 1.376 239 V CA 0.103 62.245 62.300 -0.262 0.000 1.083 239 V CB -0.245 31.261 31.823 -0.527 0.000 0.911 239 V HN 0.324 nan 8.190 nan 0.000 0.433 240 A N 0.658 123.371 122.820 -0.178 0.000 2.387 240 A HA 0.444 4.764 4.320 0.000 0.000 0.251 240 A C 0.558 178.090 177.584 -0.088 0.000 1.113 240 A CA 0.556 52.512 52.037 -0.134 0.000 0.794 240 A CB -0.008 18.926 19.000 -0.109 0.000 1.069 240 A HN 0.352 nan 8.150 nan 0.000 0.506 241 T N 0.491 115.013 114.554 -0.053 0.000 2.856 241 T HA 0.593 4.943 4.350 0.000 0.000 0.283 241 T C 0.203 174.909 174.700 0.011 0.000 1.008 241 T CA 0.368 62.455 62.100 -0.022 0.000 0.997 241 T CB 1.498 70.359 68.868 -0.011 0.000 0.992 241 T HN 1.135 nan 8.240 nan 0.000 0.454 242 A N 2.400 125.227 122.820 0.011 0.000 2.511 242 A HA 0.348 4.668 4.320 0.000 0.000 0.242 242 A C -0.236 177.405 177.584 0.095 0.000 1.069 242 A CA -0.181 51.877 52.037 0.035 0.000 0.763 242 A CB -0.354 18.654 19.000 0.013 0.000 1.001 242 A HN 0.793 nan 8.150 nan 0.000 0.498 243 Y N 1.674 121.981 120.300 0.011 0.000 2.480 243 Y HA 0.260 4.810 4.550 0.000 0.000 0.338 243 Y C 0.334 176.277 175.900 0.071 0.000 1.220 243 Y CA -0.092 58.057 58.100 0.081 0.000 1.430 243 Y CB 0.515 39.063 38.460 0.147 0.000 1.311 243 Y HN 0.754 nan 8.280 nan 0.000 0.575 244 D N 3.046 123.017 120.400 -0.715 0.000 2.316 244 D HA 0.080 4.720 4.640 0.000 0.000 0.245 244 D C 1.033 176.731 176.300 -1.004 0.000 1.171 244 D CA 0.348 53.985 54.000 -0.605 0.000 0.856 244 D CB 1.011 41.608 40.800 -0.337 0.000 1.090 244 D HN 0.695 nan 8.370 nan 0.000 0.476 245 T N 0.452 114.713 114.554 -0.488 0.000 2.951 245 T HA -0.174 4.176 4.350 0.000 0.000 0.268 245 T C 1.948 176.510 174.700 -0.231 0.000 1.073 245 T CA 1.295 63.233 62.100 -0.271 0.000 1.134 245 T CB -0.336 68.491 68.868 -0.069 0.000 0.884 245 T HN 0.256 nan 8.240 nan 0.000 0.479 246 S N 0.521 116.089 115.700 -0.221 0.000 2.462 246 S HA -0.004 4.466 4.470 0.000 0.000 0.243 246 S C 1.734 176.239 174.600 -0.158 0.000 1.003 246 S CA 1.043 59.156 58.200 -0.146 0.000 0.970 246 S CB -0.671 62.461 63.200 -0.114 0.000 0.762 246 S HN 0.690 nan 8.310 nan 0.000 0.510 247 L N 0.557 121.631 121.223 -0.249 0.000 2.554 247 L HA 0.237 4.577 4.340 0.000 0.000 0.225 247 L C 0.546 177.090 176.870 -0.543 0.000 1.104 247 L CA -0.193 54.457 54.840 -0.316 0.000 0.866 247 L CB -0.498 41.396 42.059 -0.275 0.000 1.047 247 L HN 0.224 nan 8.230 nan 0.000 0.468 248 N N 1.582 120.052 118.700 -0.383 0.000 2.357 248 N HA 0.142 4.882 4.740 0.000 0.000 0.257 248 N C 0.283 175.745 175.510 -0.081 0.000 1.250 248 N CA -0.237 52.691 53.050 -0.205 0.000 0.862 248 N CB 0.757 39.241 38.487 -0.004 0.000 1.066 248 N HN 0.170 nan 8.380 nan 0.000 0.468 249 A N 1.747 124.594 122.820 0.044 0.000 2.366 249 A HA 0.098 4.418 4.320 0.000 0.000 0.249 249 A C 1.703 179.307 177.584 0.033 0.000 1.084 249 A CA -0.295 51.775 52.037 0.057 0.000 0.794 249 A CB 0.159 19.221 19.000 0.105 0.000 1.034 249 A HN 0.809 nan 8.150 nan 0.000 0.491 250 T N -0.382 114.184 114.554 0.021 0.000 2.624 250 T HA 0.002 4.352 4.350 0.000 0.000 0.268 250 T C 0.909 175.622 174.700 0.020 0.000 1.041 250 T CA 1.423 63.532 62.100 0.015 0.000 1.159 250 T CB -0.558 68.315 68.868 0.009 0.000 0.863 250 T HN 1.668 nan 8.240 nan 0.000 0.434 251 G N 2.187 111.001 108.800 0.024 0.000 2.883 251 G HA2 0.561 4.521 3.960 0.000 0.000 0.285 251 G HA3 0.561 4.521 3.960 0.000 0.000 0.285 251 G C -1.570 173.347 174.900 0.029 0.000 1.526 251 G CA -0.544 44.570 45.100 0.022 0.000 1.062 251 G HN 0.683 nan 8.290 nan 0.000 0.550 252 D N 0.111 120.532 120.400 0.035 0.000 2.636 252 D HA 0.732 5.372 4.640 0.000 0.000 0.275 252 D C 0.578 176.882 176.300 0.006 0.000 1.130 252 D CA -0.512 53.510 54.000 0.037 0.000 1.031 252 D CB 1.076 41.927 40.800 0.085 0.000 1.451 252 D HN 0.352 nan 8.370 nan 0.000 0.505 253 T N -3.099 111.449 114.554 -0.010 0.000 2.880 253 T HA 0.398 4.748 4.350 0.000 0.000 0.279 253 T C 1.047 175.673 174.700 -0.124 0.000 0.990 253 T CA -0.793 61.270 62.100 -0.063 0.000 0.938 253 T CB 1.107 69.944 68.868 -0.052 0.000 1.206 253 T HN 0.416 nan 8.240 nan 0.000 0.573 254 R N -0.009 120.347 120.500 -0.240 0.000 2.096 254 R HA 0.007 4.347 4.340 0.000 0.000 0.235 254 R C 2.783 178.959 176.300 -0.207 0.000 1.127 254 R CA 1.230 57.059 56.100 -0.452 0.000 0.968 254 R CB -1.015 28.900 30.300 -0.641 0.000 0.861 254 R HN 0.771 nan 8.270 nan 0.000 0.440 255 A N 1.798 124.545 122.820 -0.121 0.000 1.908 255 A HA -0.236 4.084 4.320 0.000 0.000 0.218 255 A C 1.460 179.110 177.584 0.110 0.000 1.181 255 A CA 2.104 54.111 52.037 -0.050 0.000 0.627 255 A CB -0.527 18.385 19.000 -0.146 0.000 0.818 255 A HN 0.233 nan 8.150 nan 0.000 0.445 256 D N 0.020 120.454 120.400 0.056 0.000 2.123 256 D HA -0.139 4.501 4.640 0.000 0.000 0.196 256 D C 1.716 177.959 176.300 -0.095 0.000 0.992 256 D CA 1.332 55.328 54.000 -0.007 0.000 0.833 256 D CB -0.322 40.486 40.800 0.013 0.000 0.954 256 D HN 0.555 nan 8.370 nan 0.000 0.455 257 I N 0.593 121.200 120.570 0.062 0.000 2.163 257 I HA -0.267 3.903 4.170 0.000 0.000 0.243 257 I C 2.215 178.334 176.117 0.004 0.000 1.085 257 I CA 0.942 62.362 61.300 0.200 0.000 1.347 257 I CB -0.367 37.673 38.000 0.066 0.000 1.044 257 I HN 0.048 nan 8.210 nan 0.000 0.408 258 I N 1.025 121.537 120.570 -0.098 0.000 2.194 258 I HA -0.349 3.821 4.170 0.000 0.000 0.246 258 I C 2.872 178.989 176.117 -0.000 0.000 1.093 258 I CA 1.487 62.719 61.300 -0.113 0.000 1.355 258 I CB -0.645 37.364 38.000 0.017 0.000 1.046 258 I HN 0.234 nan 8.210 nan 0.000 0.413 259 A N 0.514 123.291 122.820 -0.071 0.000 1.883 259 A HA -0.262 4.058 4.320 0.000 0.000 0.217 259 A C 2.206 179.718 177.584 -0.120 0.000 1.186 259 A CA 1.814 53.666 52.037 -0.309 0.000 0.624 259 A CB -1.026 17.603 19.000 -0.618 0.000 0.822 259 A HN 0.445 nan 8.150 nan 0.000 0.444 260 H N -0.234 118.897 119.070 0.101 0.000 2.352 260 H HA -0.121 4.435 4.556 0.000 0.000 0.299 260 H C 2.583 178.126 175.328 0.357 0.000 1.097 260 H CA 1.554 57.762 56.048 0.266 0.000 1.311 260 H CB -0.845 29.161 29.762 0.406 0.000 1.377 260 H HN 0.538 nan 8.280 nan 0.000 0.504 261 A N 1.404 124.472 122.820 0.413 0.000 1.883 261 A HA -0.160 4.160 4.320 0.000 0.000 0.217 261 A C 2.746 180.483 177.584 0.255 0.000 1.186 261 A CA 1.629 53.878 52.037 0.353 0.000 0.624 261 A CB -0.930 18.182 19.000 0.188 0.000 0.822 261 A HN 0.318 nan 8.150 nan 0.000 0.444 262 I N -1.951 118.727 120.570 0.181 0.000 2.151 262 I HA -0.317 3.853 4.170 0.000 0.000 0.243 262 I C 2.528 178.747 176.117 0.169 0.000 1.080 262 I CA 2.167 63.555 61.300 0.146 0.000 1.339 262 I CB -0.594 37.449 38.000 0.071 0.000 1.039 262 I HN 0.558 nan 8.210 nan 0.000 0.409 263 Y N 1.629 121.971 120.300 0.070 0.000 2.145 263 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 263 Y C 2.709 178.669 175.900 0.100 0.000 1.145 263 Y CA 1.969 60.110 58.100 0.068 0.000 1.148 263 Y CB -0.648 37.851 38.460 0.066 0.000 0.981 263 Y HN 0.174 nan 8.280 nan 0.000 0.507 264 Q N -0.449 119.358 119.800 0.011 0.000 2.297 264 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 264 Q C 1.971 177.937 176.000 -0.057 0.000 0.981 264 Q CA 1.754 57.511 55.803 -0.076 0.000 0.876 264 Q CB -0.095 28.732 28.738 0.147 0.000 0.921 264 Q HN 0.480 nan 8.270 nan 0.000 0.446 265 V N 0.404 120.333 119.914 0.024 0.000 2.379 265 V HA -0.220 3.900 4.120 0.000 0.000 0.245 265 V C 2.492 178.605 176.094 0.032 0.000 1.044 265 V CA 2.009 64.344 62.300 0.058 0.000 1.036 265 V CB -1.061 30.838 31.823 0.126 0.000 0.664 265 V HN 0.640 nan 8.190 nan 0.000 0.453 266 T N -1.700 112.848 114.554 -0.010 0.000 2.946 266 T HA -0.259 4.091 4.350 0.000 0.000 0.271 266 T C 1.607 176.278 174.700 -0.048 0.000 1.104 266 T CA 1.715 63.813 62.100 -0.004 0.000 1.114 266 T CB -0.418 68.444 68.868 -0.010 0.000 0.867 266 T HN 0.560 nan 8.240 nan 0.000 0.513 267 E N 1.671 121.789 120.200 -0.136 0.000 2.204 267 E HA -0.118 4.232 4.350 0.000 0.000 0.195 267 E C 1.991 178.580 176.600 -0.018 0.000 0.990 267 E CA 1.217 57.541 56.400 -0.127 0.000 0.821 267 E CB -0.184 29.411 29.700 -0.176 0.000 0.750 267 E HN 0.813 nan 8.360 nan 0.000 0.477 268 S N -0.508 115.213 115.700 0.034 0.000 2.650 268 S HA 0.028 4.498 4.470 0.000 0.000 0.219 268 S C 0.744 175.505 174.600 0.269 0.000 0.960 268 S CA 0.653 58.908 58.200 0.091 0.000 0.925 268 S CB 0.206 63.422 63.200 0.026 0.000 0.775 268 S HN 0.434 nan 8.310 nan 0.000 0.525 269 E N -1.425 118.903 120.200 0.214 0.000 4.129 269 E HA -0.180 4.170 4.350 0.000 0.000 0.354 269 E C -1.115 175.589 176.600 0.173 0.000 0.673 269 E CA 0.618 57.137 56.400 0.200 0.000 1.347 269 E CB -1.570 28.276 29.700 0.243 0.000 1.722 269 E HN 0.592 nan 8.360 nan 0.000 0.410 270 F N 0.534 120.486 119.950 0.003 0.000 2.520 270 F HA 0.520 5.047 4.527 0.000 0.000 0.322 270 F C 0.486 176.299 175.800 0.022 0.000 1.103 270 F CA -0.598 57.409 58.000 0.012 0.000 0.926 270 F CB 2.032 41.039 39.000 0.013 0.000 1.154 270 F HN -0.208 nan 8.300 nan 0.000 0.453 271 S N 1.673 117.450 115.700 0.129 0.000 2.565 271 S HA 0.609 5.079 4.470 0.000 0.000 0.276 271 S C 0.074 174.762 174.600 0.146 0.000 1.326 271 S CA -0.725 57.537 58.200 0.102 0.000 1.045 271 S CB 1.041 64.267 63.200 0.044 0.000 0.918 271 S HN 0.741 nan 8.310 nan 0.000 0.505 272 A N 1.786 124.686 122.820 0.133 0.000 2.425 272 A HA 0.447 4.767 4.320 0.000 0.000 0.249 272 A C 1.147 178.794 177.584 0.105 0.000 1.084 272 A CA -0.330 51.800 52.037 0.155 0.000 0.781 272 A CB 0.457 19.540 19.000 0.138 0.000 1.019 272 A HN 0.764 nan 8.150 nan 0.000 0.490 273 S N 1.154 116.910 115.700 0.092 0.000 2.566 273 S HA 0.443 4.913 4.470 0.000 0.000 0.234 273 S C 0.835 175.346 174.600 -0.149 0.000 1.075 273 S CA 0.905 59.095 58.200 -0.017 0.000 0.926 273 S CB -0.045 63.159 63.200 0.006 0.000 0.811 273 S HN 1.431 nan 8.310 nan 0.000 0.518 274 G N 0.237 108.824 108.800 -0.355 0.000 2.766 274 G HA2 0.691 4.651 3.960 0.000 0.000 0.288 274 G HA3 0.691 4.651 3.960 0.000 0.000 0.288 274 G C -1.680 172.997 174.900 -0.371 0.000 1.408 274 G CA -0.699 44.139 45.100 -0.438 0.000 0.852 274 G HN 0.318 nan 8.290 nan 0.000 0.487 275 I N -0.638 119.791 120.570 -0.235 0.000 2.828 275 I HA 0.533 4.703 4.170 0.000 0.000 0.302 275 I C -0.881 175.217 176.117 -0.031 0.000 1.101 275 I CA -1.182 60.088 61.300 -0.051 0.000 1.031 275 I CB 2.646 40.648 38.000 0.004 0.000 1.231 275 I HN 0.166 nan 8.210 nan 0.000 0.427 276 V N 5.772 125.743 119.914 0.094 0.000 2.531 276 V HA 0.593 4.713 4.120 0.000 0.000 0.301 276 V C -0.325 175.831 176.094 0.103 0.000 1.034 276 V CA -0.382 61.973 62.300 0.093 0.000 0.865 276 V CB 1.903 33.830 31.823 0.173 0.000 0.995 276 V HN 0.470 nan 8.190 nan 0.000 0.424 277 L N 2.882 124.136 121.223 0.052 0.000 2.403 277 L HA 0.629 4.969 4.340 0.000 0.000 0.253 277 L C -0.804 176.101 176.870 0.058 0.000 1.045 277 L CA -0.826 54.065 54.840 0.084 0.000 0.845 277 L CB 2.587 44.739 42.059 0.154 0.000 1.447 277 L HN 0.549 nan 8.230 nan 0.000 0.411 278 N N 1.024 119.776 118.700 0.088 0.000 2.457 278 N HA 0.310 5.050 4.740 0.000 0.000 0.250 278 N C -2.120 173.473 175.510 0.138 0.000 0.982 278 N CA -2.100 50.996 53.050 0.077 0.000 0.941 278 N CB 1.656 40.176 38.487 0.055 0.000 1.120 278 N HN 0.181 nan 8.380 nan 0.000 0.505 279 P HA -0.376 nan 4.420 nan 0.000 0.235 279 P C 1.050 178.524 177.300 0.290 0.000 1.024 279 P CA 2.126 65.327 63.100 0.168 0.000 1.059 279 P CB 0.149 31.899 31.700 0.084 0.000 0.714 280 R N -1.109 119.514 120.500 0.206 0.000 2.093 280 R HA -0.092 4.248 4.340 0.000 0.000 0.224 280 R C 1.581 178.047 176.300 0.277 0.000 1.101 280 R CA 1.530 57.767 56.100 0.228 0.000 0.979 280 R CB -0.598 29.786 30.300 0.140 0.000 0.877 280 R HN 0.086 nan 8.270 nan 0.000 0.441 281 D N -0.422 120.128 120.400 0.249 0.000 2.384 281 D HA -0.203 4.437 4.640 0.000 0.000 0.222 281 D C 1.059 177.560 176.300 0.335 0.000 0.976 281 D CA 0.612 54.781 54.000 0.280 0.000 0.915 281 D CB -0.093 40.821 40.800 0.191 0.000 0.896 281 D HN 0.475 nan 8.370 nan 0.000 0.523 282 W N 0.080 121.465 121.300 0.141 0.000 3.013 282 W HA -0.027 4.633 4.660 0.000 0.000 0.280 282 W C 1.622 178.239 176.519 0.164 0.000 1.249 282 W CA 0.027 57.449 57.345 0.128 0.000 1.577 282 W CB 0.086 29.604 29.460 0.097 0.000 1.057 282 W HN 0.035 nan 8.180 nan 0.000 0.613 283 H N 1.346 120.501 119.070 0.141 0.000 2.256 283 H HA -0.107 4.449 4.556 0.000 0.000 0.301 283 H C 2.056 177.375 175.328 -0.014 0.000 1.062 283 H CA 2.720 58.802 56.048 0.056 0.000 1.283 283 H CB -0.600 29.218 29.762 0.094 0.000 1.379 283 H HN -0.113 nan 8.280 nan 0.000 0.493 284 N N 0.487 119.195 118.700 0.013 0.000 2.094 284 N HA -0.164 4.576 4.740 0.000 0.000 0.191 284 N C 2.220 177.676 175.510 -0.090 0.000 1.023 284 N CA 1.664 54.682 53.050 -0.053 0.000 0.857 284 N CB -0.224 38.299 38.487 0.059 0.000 1.013 284 N HN 0.447 nan 8.380 nan 0.000 0.426 285 I N 1.328 121.834 120.570 -0.107 0.000 2.208 285 I HA -0.227 3.943 4.170 0.000 0.000 0.245 285 I C 2.193 178.203 176.117 -0.179 0.000 1.097 285 I CA 1.062 62.251 61.300 -0.185 0.000 1.363 285 I CB -0.341 37.475 38.000 -0.308 0.000 1.051 285 I HN 0.064 nan 8.210 nan 0.000 0.413 286 A N 0.141 122.770 122.820 -0.318 0.000 2.209 286 A HA 0.090 4.410 4.320 0.000 0.000 0.212 286 A C 1.711 179.192 177.584 -0.172 0.000 1.158 286 A CA 0.848 52.756 52.037 -0.216 0.000 0.742 286 A CB -0.355 18.441 19.000 -0.341 0.000 0.790 286 A HN 0.485 nan 8.150 nan 0.000 0.472 287 L N -0.322 120.834 121.223 -0.112 0.000 3.267 287 L HA 0.298 4.638 4.340 0.000 0.000 0.289 287 L C -0.647 176.281 176.870 0.096 0.000 1.260 287 L CA -0.299 54.563 54.840 0.037 0.000 1.034 287 L CB 0.367 42.354 42.059 -0.119 0.000 1.413 287 L HN 0.155 nan 8.230 nan 0.000 0.594 288 L N 2.529 123.802 121.223 0.084 0.000 2.515 288 L HA 0.158 4.498 4.340 0.000 0.000 0.281 288 L C 0.188 177.092 176.870 0.057 0.000 1.131 288 L CA 0.359 55.228 54.840 0.049 0.000 0.905 288 L CB -0.160 41.916 42.059 0.029 0.000 1.246 288 L HN 0.175 nan 8.230 nan 0.000 0.463 289 K N 2.787 123.183 120.400 -0.007 0.000 2.213 289 K HA 0.258 4.578 4.320 0.000 0.000 0.270 289 K C -0.533 176.027 176.600 -0.067 0.000 1.002 289 K CA -0.959 55.276 56.287 -0.086 0.000 0.868 289 K CB 1.837 34.231 32.500 -0.177 0.000 1.093 289 K HN 0.364 nan 8.250 nan 0.000 0.454 290 D N 2.049 122.410 120.400 -0.065 0.000 2.472 290 D HA -0.092 4.548 4.640 0.000 0.000 0.237 290 D C 1.025 177.287 176.300 -0.063 0.000 1.141 290 D CA 0.353 54.324 54.000 -0.049 0.000 0.875 290 D CB 0.726 41.500 40.800 -0.044 0.000 1.192 290 D HN 0.459 nan 8.370 nan 0.000 0.450 291 N N 1.972 120.645 118.700 -0.045 0.000 2.651 291 N HA -0.210 4.530 4.740 0.000 0.000 0.193 291 N C 0.812 176.290 175.510 -0.053 0.000 1.149 291 N CA 0.426 53.448 53.050 -0.046 0.000 0.933 291 N CB 0.084 38.552 38.487 -0.031 0.000 0.974 291 N HN 0.361 nan 8.380 nan 0.000 0.448 292 E N 0.153 120.319 120.200 -0.056 0.000 2.365 292 E HA 0.118 4.468 4.350 0.000 0.000 0.188 292 E C 0.655 177.203 176.600 -0.086 0.000 1.102 292 E CA 0.176 56.541 56.400 -0.058 0.000 0.927 292 E CB -1.220 28.451 29.700 -0.047 0.000 1.073 292 E HN 0.275 nan 8.360 nan 0.000 0.467 293 G N 1.487 110.224 108.800 -0.105 0.000 2.422 293 G HA2 -0.374 3.586 3.960 0.000 0.000 0.301 293 G HA3 -0.374 3.586 3.960 0.000 0.000 0.301 293 G C 0.140 174.902 174.900 -0.229 0.000 0.981 293 G CA 1.037 46.046 45.100 -0.152 0.000 0.994 293 G HN 0.394 nan 8.290 nan 0.000 0.514 294 R N -1.400 118.955 120.500 -0.243 0.000 2.626 294 R HA 0.519 4.859 4.340 0.000 0.000 0.274 294 R C 0.031 176.160 176.300 -0.284 0.000 1.031 294 R CA -1.032 54.885 56.100 -0.305 0.000 0.898 294 R CB 1.162 31.375 30.300 -0.145 0.000 1.222 294 R HN 0.160 nan 8.270 nan 0.000 0.455 295 Y N 2.482 122.733 120.300 -0.082 0.000 2.546 295 Y HA -0.070 4.480 4.550 0.000 0.000 0.351 295 Y C 1.897 177.747 175.900 -0.083 0.000 1.266 295 Y CA 0.082 58.120 58.100 -0.104 0.000 1.487 295 Y CB 0.322 38.675 38.460 -0.179 0.000 1.365 295 Y HN 0.508 nan 8.280 nan 0.000 0.642 296 I N 0.378 121.035 120.570 0.145 0.000 2.034 296 I HA -0.340 3.830 4.170 0.000 0.000 0.228 296 I C 1.990 178.192 176.117 0.142 0.000 1.041 296 I CA 2.050 63.446 61.300 0.159 0.000 1.321 296 I CB -0.327 37.825 38.000 0.253 0.000 1.062 296 I HN 0.775 nan 8.210 nan 0.000 0.389 297 F N 0.377 120.244 119.950 -0.138 0.000 2.343 297 F HA 0.395 4.922 4.527 0.000 0.000 0.286 297 F C 1.469 177.162 175.800 -0.179 0.000 1.057 297 F CA -0.226 57.657 58.000 -0.195 0.000 1.365 297 F CB -1.407 37.377 39.000 -0.361 0.000 1.114 297 F HN -0.039 nan 8.300 nan 0.000 0.545 298 G N 0.994 108.594 108.800 -2.000 0.000 2.391 298 G HA2 0.349 4.309 3.960 0.000 0.000 0.234 298 G HA3 0.349 4.309 3.960 0.000 0.000 0.234 298 G C -0.214 174.376 174.900 -0.516 0.000 1.284 298 G CA 0.317 44.514 45.100 -1.506 0.000 0.873 298 G HN 0.743 nan 8.290 nan 0.000 0.549 299 G N 2.901 111.518 108.800 -0.305 0.000 2.740 299 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 299 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 299 G C -1.311 173.544 174.900 -0.074 0.000 1.439 299 G CA -0.722 44.305 45.100 -0.122 0.000 1.066 299 G HN 0.327 nan 8.290 nan 0.000 0.527 300 P HA -0.301 nan 4.420 nan 0.000 0.216 300 P C 1.541 178.819 177.300 -0.036 0.000 1.157 300 P CA 1.845 64.875 63.100 -0.116 0.000 0.880 300 P CB 0.290 31.928 31.700 -0.104 0.000 0.791 301 Q N 0.767 120.558 119.800 -0.014 0.000 1.946 301 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 301 Q C 1.367 177.389 176.000 0.037 0.000 0.979 301 Q CA 1.033 56.840 55.803 0.006 0.000 0.834 301 Q CB -1.202 27.537 28.738 0.002 0.000 0.899 301 Q HN 0.064 nan 8.270 nan 0.000 0.431 302 A N 1.011 123.842 122.820 0.019 0.000 2.639 302 A HA 0.417 4.737 4.320 0.000 0.000 0.295 302 A C -0.762 176.855 177.584 0.055 0.000 1.443 302 A CA 0.146 52.188 52.037 0.009 0.000 1.117 302 A CB -1.302 17.674 19.000 -0.040 0.000 1.098 302 A HN 0.501 nan 8.150 nan 0.000 0.552 303 F N 0.314 120.222 119.950 -0.070 0.000 2.890 303 F HA 0.358 4.885 4.527 0.000 0.000 0.326 303 F C -0.039 175.758 175.800 -0.005 0.000 1.143 303 F CA -0.510 57.458 58.000 -0.053 0.000 0.906 303 F CB 0.735 39.665 39.000 -0.116 0.000 1.303 303 F HN 0.473 nan 8.300 nan 0.000 0.447 304 T N 0.361 115.412 114.554 0.828 0.000 2.565 304 T HA 0.440 4.790 4.350 0.000 0.000 0.266 304 T C -0.356 174.579 174.700 0.391 0.000 0.905 304 T CA -0.137 62.202 62.100 0.397 0.000 1.122 304 T CB 0.975 69.983 68.868 0.233 0.000 1.437 304 T HN 0.706 nan 8.240 nan 0.000 0.506 305 S N 1.059 116.886 115.700 0.212 0.000 2.546 305 S HA 0.255 4.725 4.470 0.000 0.000 0.265 305 S C 0.144 174.872 174.600 0.213 0.000 1.190 305 S CA -0.634 57.644 58.200 0.130 0.000 1.014 305 S CB -0.836 62.387 63.200 0.039 0.000 1.087 305 S HN 0.820 nan 8.310 nan 0.000 0.525 306 N N 0.537 119.263 118.700 0.043 0.000 2.386 306 N HA 0.263 5.003 4.740 0.000 0.000 0.273 306 N C -0.563 174.943 175.510 -0.006 0.000 1.331 306 N CA 0.146 53.145 53.050 -0.085 0.000 0.891 306 N CB -0.388 37.951 38.487 -0.247 0.000 1.139 306 N HN 0.757 nan 8.380 nan 0.000 0.487 307 I N 1.140 121.764 120.570 0.090 0.000 2.746 307 I HA 0.329 4.499 4.170 0.000 0.000 0.290 307 I C -2.064 174.100 176.117 0.078 0.000 1.600 307 I CA -0.801 60.536 61.300 0.063 0.000 1.019 307 I CB 1.541 39.582 38.000 0.068 0.000 1.426 307 I HN 0.747 nan 8.210 nan 0.000 0.460 308 M N 7.441 127.038 119.600 -0.006 0.000 2.325 308 M HA 0.295 4.775 4.480 0.000 0.000 0.285 308 M C -1.340 174.943 176.300 -0.027 0.000 1.119 308 M CA -0.114 55.086 55.300 -0.166 0.000 0.959 308 M CB 1.595 34.096 32.600 -0.164 0.000 1.737 308 M HN 0.854 nan 8.290 nan 0.000 0.486 309 W N 3.523 124.774 121.300 -0.080 0.000 3.904 309 W HA -0.261 4.399 4.660 0.000 0.000 0.312 309 W C 1.013 177.510 176.519 -0.037 0.000 1.159 309 W CA 0.735 58.040 57.345 -0.066 0.000 0.704 309 W CB -1.790 27.628 29.460 -0.071 0.000 2.209 309 W HN 1.185 nan 8.180 nan 0.000 1.468 310 G N -1.612 107.291 108.800 0.172 0.000 2.176 310 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 310 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 310 G C -0.351 174.591 174.900 0.069 0.000 0.986 310 G CA -0.095 45.067 45.100 0.104 0.000 0.643 310 G HN 0.245 nan 8.290 nan 0.000 0.522 311 L N -0.013 121.252 121.223 0.070 0.000 2.370 311 L HA 0.574 4.914 4.340 0.000 0.000 0.266 311 L C -2.103 174.758 176.870 -0.016 0.000 1.002 311 L CA -2.072 52.780 54.840 0.021 0.000 0.818 311 L CB 1.304 43.382 42.059 0.031 0.000 1.325 311 L HN -0.184 nan 8.230 nan 0.000 0.418 312 P HA 0.113 nan 4.420 nan 0.000 0.272 312 P C 0.551 177.777 177.300 -0.124 0.000 1.248 312 P CA -0.071 62.974 63.100 -0.093 0.000 0.799 312 P CB 1.046 32.676 31.700 -0.116 0.000 0.997 313 V N -1.288 118.513 119.914 -0.189 0.000 3.250 313 V HA -0.018 4.102 4.120 0.000 0.000 0.240 313 V C 0.323 176.272 176.094 -0.242 0.000 1.275 313 V CA 0.108 62.258 62.300 -0.249 0.000 1.206 313 V CB -0.240 31.260 31.823 -0.540 0.000 0.976 313 V HN 0.307 nan 8.190 nan 0.000 0.467 314 V N 1.140 120.907 119.914 -0.245 0.000 5.957 314 V HA -0.142 3.978 4.120 0.000 0.000 0.225 314 V C -2.397 173.588 176.094 -0.181 0.000 0.661 314 V CA -0.297 61.893 62.300 -0.182 0.000 0.571 314 V CB -2.077 29.672 31.823 -0.123 0.000 0.361 314 V HN 0.421 nan 8.190 nan 0.000 0.495 315 P HA 0.390 nan 4.420 nan 0.000 0.267 315 P C 0.113 177.347 177.300 -0.110 0.000 1.205 315 P CA 0.711 63.687 63.100 -0.207 0.000 0.765 315 P CB 0.727 32.242 31.700 -0.310 0.000 0.828 316 T N 2.180 116.698 114.554 -0.061 0.000 2.932 316 T HA 0.202 4.552 4.350 0.000 0.000 0.318 316 T C 0.582 175.270 174.700 -0.019 0.000 1.265 316 T CA -0.701 61.374 62.100 -0.042 0.000 1.036 316 T CB 2.007 70.851 68.868 -0.039 0.000 1.209 316 T HN 0.262 nan 8.240 nan 0.000 0.484 317 K N 1.196 121.584 120.400 -0.020 0.000 2.365 317 K HA 0.178 4.498 4.320 0.000 0.000 0.197 317 K C 2.067 178.664 176.600 -0.006 0.000 1.042 317 K CA 0.789 57.071 56.287 -0.008 0.000 0.987 317 K CB -0.170 32.323 32.500 -0.011 0.000 0.779 317 K HN 0.631 nan 8.250 nan 0.000 0.484 318 A N 0.818 123.631 122.820 -0.011 0.000 2.070 318 A HA -0.135 4.185 4.320 0.000 0.000 0.220 318 A C 1.131 178.715 177.584 0.001 0.000 1.159 318 A CA 0.827 52.861 52.037 -0.005 0.000 0.656 318 A CB -0.230 18.764 19.000 -0.009 0.000 0.800 318 A HN 0.374 nan 8.150 nan 0.000 0.453 319 Q N 0.162 119.964 119.800 0.003 0.000 2.267 319 Q HA 0.577 4.917 4.340 0.000 0.000 0.255 319 Q C -0.252 175.748 176.000 0.001 0.000 0.923 319 Q CA 0.173 55.979 55.803 0.005 0.000 0.925 319 Q CB 0.965 29.712 28.738 0.015 0.000 1.195 319 Q HN 0.390 nan 8.270 nan 0.000 0.417 320 A N 3.568 126.383 122.820 -0.009 0.000 2.488 320 A HA 0.548 4.868 4.320 0.000 0.000 0.249 320 A C 0.076 177.650 177.584 -0.017 0.000 1.083 320 A CA 0.179 52.209 52.037 -0.011 0.000 0.768 320 A CB -0.261 18.728 19.000 -0.019 0.000 1.017 320 A HN 0.992 nan 8.150 nan 0.000 0.496 321 A N 1.917 124.737 122.820 -0.000 0.000 2.555 321 A HA 0.455 4.775 4.320 0.000 0.000 0.233 321 A C 1.823 179.392 177.584 -0.024 0.000 1.060 321 A CA 0.981 53.023 52.037 0.008 0.000 0.759 321 A CB -0.615 18.407 19.000 0.037 0.000 0.995 321 A HN 2.788 nan 8.150 nan 0.000 0.506 322 G N 0.961 109.725 108.800 -0.060 0.000 2.550 322 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 322 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 322 G C 0.626 175.342 174.900 -0.305 0.000 1.170 322 G CA 0.834 45.849 45.100 -0.143 0.000 0.693 322 G HN 1.448 nan 8.290 nan 0.000 0.512 323 T N 3.120 117.556 114.554 -0.198 0.000 2.737 323 T HA 0.549 4.899 4.350 0.000 0.000 0.296 323 T C 0.044 174.621 174.700 -0.204 0.000 0.922 323 T CA 0.529 62.476 62.100 -0.256 0.000 1.079 323 T CB 0.351 69.123 68.868 -0.160 0.000 0.892 323 T HN 0.774 nan 8.240 nan 0.000 0.514 324 F N 0.547 120.368 119.950 -0.215 0.000 2.631 324 F HA 0.936 5.463 4.527 0.000 0.000 0.350 324 F C -0.162 175.610 175.800 -0.046 0.000 1.080 324 F CA -1.266 56.647 58.000 -0.145 0.000 1.026 324 F CB 1.015 39.892 39.000 -0.206 0.000 1.347 324 F HN 0.291 nan 8.300 nan 0.000 0.501 325 T N 0.886 115.709 114.554 0.449 0.000 3.193 325 T HA 0.608 4.958 4.350 0.000 0.000 0.332 325 T C -1.623 173.339 174.700 0.438 0.000 1.208 325 T CA -0.588 61.716 62.100 0.340 0.000 1.080 325 T CB 1.630 70.605 68.868 0.179 0.000 1.180 325 T HN 0.674 nan 8.240 nan 0.000 0.469 326 V N 1.056 121.222 119.914 0.421 0.000 3.087 326 V HA 1.035 5.155 4.120 0.000 0.000 0.306 326 V C 0.176 176.545 176.094 0.458 0.000 1.187 326 V CA -0.397 62.180 62.300 0.461 0.000 0.999 326 V CB 2.164 34.164 31.823 0.295 0.000 1.049 326 V HN 1.370 nan 8.190 nan 0.000 0.431 327 G N 1.109 110.363 108.800 0.757 0.000 2.321 327 G HA2 0.487 4.447 3.960 0.000 0.000 0.298 327 G HA3 0.487 4.447 3.960 0.000 0.000 0.298 327 G C -0.214 175.118 174.900 0.720 0.000 1.385 327 G CA -0.096 45.300 45.100 0.494 0.000 0.856 327 G HN 1.215 nan 8.290 nan 0.000 0.584 328 G N -0.048 108.995 108.800 0.405 0.000 3.458 328 G HA2 0.444 4.404 3.960 0.000 0.000 0.256 328 G HA3 0.444 4.404 3.960 0.000 0.000 0.256 328 G C 0.996 176.136 174.900 0.400 0.000 0.938 328 G CA -0.235 45.083 45.100 0.363 0.000 1.890 328 G HN 0.518 nan 8.290 nan 0.000 0.639 329 F N -0.155 119.819 119.950 0.040 0.000 2.184 329 F HA -0.251 4.276 4.527 0.000 0.000 0.301 329 F C 2.442 178.242 175.800 -0.001 0.000 1.076 329 F CA 0.645 58.657 58.000 0.020 0.000 1.295 329 F CB 0.010 39.023 39.000 0.020 0.000 1.026 329 F HN 0.351 nan 8.300 nan 0.000 0.494 330 D N 1.237 121.772 120.400 0.225 0.000 2.192 330 D HA -0.258 4.382 4.640 0.000 0.000 0.189 330 D C 1.840 178.174 176.300 0.056 0.000 1.007 330 D CA 2.060 56.119 54.000 0.099 0.000 0.859 330 D CB -0.132 40.715 40.800 0.078 0.000 0.936 330 D HN 0.328 nan 8.370 nan 0.000 0.447 331 M N -0.723 118.932 119.600 0.093 0.000 2.337 331 M HA 0.224 4.704 4.480 0.000 0.000 0.256 331 M C 2.068 178.297 176.300 -0.119 0.000 1.075 331 M CA 0.084 55.396 55.300 0.021 0.000 1.024 331 M CB 0.758 33.528 32.600 0.283 0.000 1.429 331 M HN -0.021 nan 8.290 nan 0.000 0.497 332 A N 0.729 123.527 122.820 -0.037 0.000 1.873 332 A HA -0.051 4.269 4.320 0.000 0.000 0.218 332 A C 1.139 178.694 177.584 -0.047 0.000 1.193 332 A CA 1.622 53.602 52.037 -0.094 0.000 0.629 332 A CB -0.095 18.852 19.000 -0.089 0.000 0.826 332 A HN 0.435 nan 8.150 nan 0.000 0.447 333 S N -2.731 112.953 115.700 -0.027 0.000 2.643 333 S HA 0.549 5.019 4.470 0.000 0.000 0.270 333 S C -1.367 173.215 174.600 -0.031 0.000 1.166 333 S CA -0.412 57.804 58.200 0.025 0.000 0.815 333 S CB 1.498 64.691 63.200 -0.012 0.000 1.139 333 S HN 0.693 nan 8.310 nan 0.000 0.472 334 Q N -0.419 119.383 119.800 0.003 0.000 2.377 334 Q HA 0.763 5.103 4.340 0.000 0.000 0.279 334 Q C -1.214 174.729 176.000 -0.096 0.000 1.049 334 Q CA -1.153 54.594 55.803 -0.094 0.000 0.825 334 Q CB 1.547 30.173 28.738 -0.188 0.000 1.401 334 Q HN 0.586 nan 8.270 nan 0.000 0.404 335 V N -0.855 118.952 119.914 -0.179 0.000 2.713 335 V HA 0.768 4.888 4.120 0.000 0.000 0.307 335 V C -1.103 174.839 176.094 -0.253 0.000 1.052 335 V CA -0.644 61.617 62.300 -0.065 0.000 0.967 335 V CB 0.907 32.715 31.823 -0.024 0.000 1.019 335 V HN 0.701 nan 8.190 nan 0.000 0.459 336 F N 1.368 121.320 119.950 0.003 0.000 2.477 336 F HA 0.497 5.024 4.527 0.000 0.000 0.335 336 F C 0.041 175.850 175.800 0.015 0.000 1.130 336 F CA -0.777 57.232 58.000 0.014 0.000 0.948 336 F CB 1.602 40.615 39.000 0.023 0.000 1.154 336 F HN 0.511 nan 8.300 nan 0.000 0.439 337 D N 3.292 123.774 120.400 0.137 0.000 2.365 337 D HA 0.124 4.764 4.640 0.000 0.000 0.237 337 D C 1.356 177.717 176.300 0.100 0.000 1.190 337 D CA -0.121 53.935 54.000 0.094 0.000 0.867 337 D CB 1.373 42.202 40.800 0.049 0.000 1.050 337 D HN 0.529 nan 8.370 nan 0.000 0.491 338 R N 3.037 123.593 120.500 0.094 0.000 2.120 338 R HA -0.068 4.272 4.340 0.000 0.000 0.234 338 R C 0.710 177.043 176.300 0.056 0.000 1.123 338 R CA 1.217 57.361 56.100 0.073 0.000 0.975 338 R CB 0.120 30.454 30.300 0.056 0.000 0.866 338 R HN 0.574 nan 8.270 nan 0.000 0.446 339 M N -0.786 118.844 119.600 0.050 0.000 2.322 339 M HA 0.378 4.858 4.480 0.000 0.000 0.285 339 M C -1.731 174.593 176.300 0.039 0.000 1.119 339 M CA -0.932 54.392 55.300 0.040 0.000 0.953 339 M CB 2.320 34.941 32.600 0.034 0.000 1.701 339 M HN -0.245 nan 8.290 nan 0.000 0.479 340 D N 2.601 123.022 120.400 0.035 0.000 2.364 340 D HA 0.227 4.867 4.640 0.000 0.000 0.236 340 D C 0.399 176.721 176.300 0.036 0.000 1.221 340 D CA 0.645 54.665 54.000 0.033 0.000 0.891 340 D CB 0.989 41.807 40.800 0.029 0.000 1.190 340 D HN 0.868 nan 8.370 nan 0.000 0.449 341 A N 1.412 124.255 122.820 0.039 0.000 2.566 341 A HA 0.193 4.513 4.320 0.000 0.000 0.245 341 A C 0.204 177.815 177.584 0.044 0.000 1.056 341 A CA 0.506 52.571 52.037 0.045 0.000 0.757 341 A CB -0.065 18.965 19.000 0.050 0.000 0.979 341 A HN 0.389 nan 8.150 nan 0.000 0.508 342 T N 2.769 117.351 114.554 0.045 0.000 2.841 342 T HA 0.502 4.852 4.350 0.000 0.000 0.285 342 T C -0.467 174.260 174.700 0.045 0.000 0.991 342 T CA -0.389 61.734 62.100 0.040 0.000 0.966 342 T CB 1.339 70.226 68.868 0.032 0.000 0.962 342 T HN 0.460 nan 8.240 nan 0.000 0.438 343 V N 3.807 123.746 119.914 0.042 0.000 2.435 343 V HA 0.516 4.636 4.120 0.000 0.000 0.290 343 V C 0.015 176.126 176.094 0.028 0.000 1.030 343 V CA -0.721 61.605 62.300 0.043 0.000 0.881 343 V CB 1.553 33.405 31.823 0.049 0.000 0.983 343 V HN 0.847 nan 8.190 nan 0.000 0.445 344 E N 2.752 122.967 120.200 0.026 0.000 2.336 344 E HA 0.795 5.145 4.350 0.000 0.000 0.267 344 E C -1.650 174.955 176.600 0.008 0.000 0.906 344 E CA -0.787 55.620 56.400 0.012 0.000 0.781 344 E CB 2.973 32.678 29.700 0.009 0.000 1.261 344 E HN 0.404 nan 8.360 nan 0.000 0.436 345 V N 0.916 120.828 119.914 -0.004 0.000 2.841 345 V HA 0.547 4.667 4.120 0.000 0.000 0.310 345 V C -0.679 175.403 176.094 -0.019 0.000 1.090 345 V CA -0.638 61.656 62.300 -0.010 0.000 0.930 345 V CB 2.042 33.854 31.823 -0.019 0.000 1.014 345 V HN 0.626 nan 8.190 nan 0.000 0.425 346 S N 2.396 118.085 115.700 -0.019 0.000 2.549 346 S HA 0.623 5.093 4.470 0.000 0.000 0.280 346 S C 0.236 174.816 174.600 -0.032 0.000 1.109 346 S CA -0.630 57.551 58.200 -0.031 0.000 0.905 346 S CB 2.263 65.445 63.200 -0.030 0.000 1.081 346 S HN 0.718 nan 8.310 nan 0.000 0.477 347 R N 1.372 121.836 120.500 -0.060 0.000 2.121 347 R HA 0.174 4.514 4.340 0.000 0.000 0.206 347 R C 1.041 177.305 176.300 -0.061 0.000 1.094 347 R CA 0.466 56.527 56.100 -0.064 0.000 1.055 347 R CB -0.313 29.909 30.300 -0.130 0.000 0.964 347 R HN 0.594 nan 8.270 nan 0.000 0.473 348 E N 1.448 121.581 120.200 -0.112 0.000 2.448 348 E HA -0.154 4.196 4.350 0.000 0.000 0.203 348 E C -0.150 176.450 176.600 -0.001 0.000 1.046 348 E CA 0.689 57.042 56.400 -0.078 0.000 0.871 348 E CB -0.228 29.417 29.700 -0.092 0.000 0.790 348 E HN 0.137 nan 8.360 nan 0.000 0.545 349 D N 0.595 120.995 120.400 -0.001 0.000 2.371 349 D HA 0.054 4.694 4.640 0.000 0.000 0.256 349 D C 0.344 176.661 176.300 0.030 0.000 1.193 349 D CA 0.150 54.152 54.000 0.004 0.000 0.881 349 D CB 0.247 41.042 40.800 -0.008 0.000 1.143 349 D HN 0.015 nan 8.370 nan 0.000 0.473 350 R N 2.100 122.611 120.500 0.019 0.000 3.794 350 R HA -0.264 4.076 4.340 0.000 0.000 0.485 350 R C 0.365 176.699 176.300 0.057 0.000 0.241 350 R CA 1.836 57.952 56.100 0.027 0.000 1.522 350 R CB -1.112 29.199 30.300 0.018 0.000 0.988 350 R HN 0.622 nan 8.270 nan 0.000 0.570 351 D N 0.495 120.926 120.400 0.051 0.000 2.325 351 D HA 0.046 4.686 4.640 0.000 0.000 0.234 351 D C 0.589 176.931 176.300 0.071 0.000 1.122 351 D CA 0.273 54.304 54.000 0.052 0.000 0.850 351 D CB -0.332 40.486 40.800 0.029 0.000 0.921 351 D HN 0.273 nan 8.370 nan 0.000 0.513 352 N N 0.594 119.350 118.700 0.093 0.000 2.058 352 N HA -0.094 4.646 4.740 0.000 0.000 0.191 352 N C 1.333 176.944 175.510 0.169 0.000 1.037 352 N CA 0.697 53.809 53.050 0.104 0.000 0.848 352 N CB -0.612 37.927 38.487 0.087 0.000 1.021 352 N HN 0.305 nan 8.380 nan 0.000 0.422 353 F N 1.382 121.333 119.950 0.001 0.000 2.063 353 F HA -0.332 4.195 4.527 0.000 0.000 0.298 353 F C 1.694 177.494 175.800 -0.000 0.000 1.105 353 F CA 0.985 58.984 58.000 -0.001 0.000 1.215 353 F CB -0.090 38.908 39.000 -0.003 0.000 0.972 353 F HN -0.138 nan 8.300 nan 0.000 0.483 354 V N 1.187 121.095 119.914 -0.011 0.000 2.232 354 V HA -0.309 3.811 4.120 0.000 0.000 0.237 354 V C 0.836 176.904 176.094 -0.044 0.000 1.035 354 V CA 2.076 64.291 62.300 -0.141 0.000 0.988 354 V CB -0.831 30.936 31.823 -0.094 0.000 0.636 354 V HN 0.233 nan 8.190 nan 0.000 0.456 355 K N 3.679 124.077 120.400 -0.003 0.000 2.079 355 K HA 0.004 4.324 4.320 0.000 0.000 0.255 355 K C 0.275 176.899 176.600 0.040 0.000 1.114 355 K CA 0.105 56.400 56.287 0.012 0.000 1.056 355 K CB -1.100 31.412 32.500 0.018 0.000 1.176 355 K HN 0.635 nan 8.250 nan 0.000 0.353 356 N N 5.795 124.520 118.700 0.042 0.000 2.068 356 N HA -0.174 4.566 4.740 0.000 0.000 0.290 356 N C -0.761 174.783 175.510 0.056 0.000 1.372 356 N CA 0.732 53.825 53.050 0.072 0.000 0.863 356 N CB 0.299 38.819 38.487 0.054 0.000 1.174 356 N HN 0.541 nan 8.380 nan 0.000 0.494 357 M N 2.216 121.856 119.600 0.066 0.000 2.790 357 M HA 0.286 4.766 4.480 0.000 0.000 0.272 357 M C -1.794 174.529 176.300 0.039 0.000 1.168 357 M CA -0.649 54.676 55.300 0.043 0.000 0.829 357 M CB 1.658 34.283 32.600 0.041 0.000 1.675 357 M HN 0.514 nan 8.290 nan 0.000 0.505 358 L N 0.392 121.624 121.223 0.016 0.000 2.333 358 L HA 0.794 5.134 4.340 0.000 0.000 0.263 358 L C -0.785 176.089 176.870 0.006 0.000 1.014 358 L CA 0.135 54.978 54.840 0.004 0.000 0.820 358 L CB 2.441 44.488 42.059 -0.020 0.000 1.352 358 L HN 0.707 nan 8.230 nan 0.000 0.421 359 T N 4.835 119.397 114.554 0.012 0.000 2.864 359 T HA 0.541 4.891 4.350 0.000 0.000 0.310 359 T C -0.329 174.383 174.700 0.020 0.000 1.040 359 T CA -0.173 61.950 62.100 0.038 0.000 0.977 359 T CB 0.194 69.099 68.868 0.062 0.000 0.976 359 T HN 0.547 nan 8.240 nan 0.000 0.459 360 I N 1.747 122.321 120.570 0.006 0.000 2.359 360 I HA 0.845 5.015 4.170 0.000 0.000 0.294 360 I C -1.087 175.057 176.117 0.046 0.000 0.987 360 I CA -1.148 60.152 61.300 -0.000 0.000 1.225 360 I CB 1.260 39.228 38.000 -0.053 0.000 1.366 360 I HN 0.348 nan 8.210 nan 0.000 0.466 361 L N 6.930 128.186 121.223 0.055 0.000 2.388 361 L HA 0.607 4.947 4.340 0.000 0.000 0.264 361 L C -1.322 175.595 176.870 0.080 0.000 0.998 361 L CA -0.255 54.637 54.840 0.086 0.000 0.817 361 L CB 1.963 44.070 42.059 0.079 0.000 1.338 361 L HN 0.920 nan 8.230 nan 0.000 0.414 362 C N 4.119 123.484 119.300 0.108 0.000 2.362 362 C HA 0.493 4.953 4.460 0.000 0.000 0.309 362 C C 0.068 175.116 174.990 0.098 0.000 1.110 362 C CA -0.547 58.531 59.018 0.101 0.000 1.485 362 C CB -0.467 27.348 27.740 0.124 0.000 1.949 362 C HN 0.935 nan 8.230 nan 0.000 0.419 363 E N 2.765 123.007 120.200 0.070 0.000 2.366 363 E HA 0.290 4.640 4.350 0.000 0.000 0.266 363 E C -0.332 176.302 176.600 0.056 0.000 1.051 363 E CA 0.250 56.686 56.400 0.060 0.000 0.884 363 E CB 0.737 30.461 29.700 0.040 0.000 1.006 363 E HN 0.813 nan 8.360 nan 0.000 0.417 364 E N 3.560 123.793 120.200 0.054 0.000 2.287 364 E HA 0.233 4.583 4.350 0.000 0.000 0.274 364 E C -1.376 175.251 176.600 0.045 0.000 0.896 364 E CA -0.616 55.814 56.400 0.049 0.000 0.788 364 E CB 1.012 30.744 29.700 0.052 0.000 1.244 364 E HN 0.394 nan 8.360 nan 0.000 0.408 365 R N 3.813 124.338 120.500 0.043 0.000 2.343 365 R HA 0.503 4.843 4.340 0.000 0.000 0.320 365 R C -0.547 175.784 176.300 0.052 0.000 0.956 365 R CA -0.552 55.573 56.100 0.042 0.000 0.836 365 R CB 0.850 31.171 30.300 0.036 0.000 1.151 365 R HN 0.459 nan 8.270 nan 0.000 0.450 366 L N -0.431 120.826 121.223 0.056 0.000 2.510 366 L HA 1.017 5.357 4.340 0.000 0.000 0.252 366 L C -1.597 175.320 176.870 0.079 0.000 1.091 366 L CA -1.068 53.818 54.840 0.077 0.000 0.888 366 L CB 1.811 43.913 42.059 0.070 0.000 1.507 366 L HN 0.567 nan 8.230 nan 0.000 0.407 367 A N 0.981 123.871 122.820 0.115 0.000 2.532 367 A HA 0.711 5.031 4.320 0.000 0.000 0.296 367 A C -1.190 176.501 177.584 0.178 0.000 1.058 367 A CA -0.288 51.813 52.037 0.106 0.000 0.729 367 A CB 0.889 19.929 19.000 0.067 0.000 1.285 367 A HN 1.490 nan 8.150 nan 0.000 0.396 368 L N 0.110 121.396 121.223 0.105 0.000 2.347 368 L HA 1.092 5.432 4.340 0.000 0.000 0.268 368 L C 0.077 176.936 176.870 -0.017 0.000 1.019 368 L CA -0.689 54.197 54.840 0.076 0.000 0.806 368 L CB 1.766 43.795 42.059 -0.050 0.000 1.339 368 L HN 1.251 nan 8.230 nan 0.000 0.463 369 A N -0.804 121.904 122.820 -0.186 0.000 2.507 369 A HA 0.829 5.149 4.320 0.000 0.000 0.284 369 A C -1.456 175.685 177.584 -0.738 0.000 1.281 369 A CA -0.541 51.201 52.037 -0.492 0.000 0.744 369 A CB 1.460 19.964 19.000 -0.826 0.000 1.332 369 A HN 0.873 nan 8.150 nan 0.000 0.454 370 H N -0.802 117.938 119.070 -0.550 0.000 3.083 370 H HA 0.386 4.942 4.556 0.000 0.000 0.339 370 H C -1.010 174.128 175.328 -0.318 0.000 1.020 370 H CA -0.195 55.720 56.048 -0.221 0.000 1.360 370 H CB 1.110 30.827 29.762 -0.075 0.000 1.811 370 H HN 0.643 nan 8.280 nan 0.000 0.493 371 Y N 1.720 121.939 120.300 -0.135 0.000 2.269 371 Y HA 0.205 4.755 4.550 0.000 0.000 0.279 371 Y C 1.061 176.867 175.900 -0.157 0.000 1.118 371 Y CA 0.270 58.278 58.100 -0.154 0.000 1.145 371 Y CB 0.398 38.744 38.460 -0.190 0.000 1.081 371 Y HN 0.118 nan 8.280 nan 0.000 0.501 372 R N 0.919 121.398 120.500 -0.034 0.000 2.471 372 R HA 0.252 4.592 4.340 0.000 0.000 0.292 372 R C -2.295 173.926 176.300 -0.131 0.000 1.192 372 R CA -1.493 54.515 56.100 -0.154 0.000 1.257 372 R CB 0.639 30.720 30.300 -0.364 0.000 1.130 372 R HN 0.106 nan 8.270 nan 0.000 0.558 373 P HA -0.236 nan 4.420 nan 0.000 0.217 373 P C 1.143 178.379 177.300 -0.106 0.000 1.148 373 P CA 1.455 64.485 63.100 -0.117 0.000 0.834 373 P CB 0.216 31.855 31.700 -0.101 0.000 0.783 374 T N -3.847 110.657 114.554 -0.083 0.000 3.051 374 T HA 0.015 4.365 4.350 0.000 0.000 0.269 374 T C 1.723 176.385 174.700 -0.064 0.000 1.127 374 T CA 0.945 63.011 62.100 -0.058 0.000 1.107 374 T CB -0.831 68.016 68.868 -0.035 0.000 0.898 374 T HN 0.028 nan 8.240 nan 0.000 0.517 375 A N 0.876 123.629 122.820 -0.112 0.000 1.970 375 A HA 0.392 4.712 4.320 0.000 0.000 0.216 375 A C 0.811 178.344 177.584 -0.086 0.000 1.170 375 A CA 0.213 52.190 52.037 -0.101 0.000 0.645 375 A CB -0.293 18.595 19.000 -0.188 0.000 0.816 375 A HN 0.532 nan 8.150 nan 0.000 0.447 376 I N 0.315 120.798 120.570 -0.144 0.000 2.331 376 I HA 0.397 4.567 4.170 0.000 0.000 0.292 376 I C -0.896 175.178 176.117 -0.070 0.000 0.998 376 I CA -0.398 60.788 61.300 -0.190 0.000 1.267 376 I CB 1.445 39.268 38.000 -0.296 0.000 1.386 376 I HN 0.012 nan 8.210 nan 0.000 0.476 377 I N 6.699 127.279 120.570 0.018 0.000 2.418 377 I HA 0.369 4.539 4.170 0.000 0.000 0.287 377 I C -0.242 175.931 176.117 0.093 0.000 1.008 377 I CA -0.673 60.681 61.300 0.091 0.000 1.104 377 I CB 1.521 39.644 38.000 0.206 0.000 1.264 377 I HN 0.503 nan 8.210 nan 0.000 0.438 378 K N 4.503 124.899 120.400 -0.007 0.000 2.206 378 K HA 0.916 5.236 4.320 0.000 0.000 0.264 378 K C -0.289 176.101 176.600 -0.350 0.000 0.967 378 K CA -0.693 55.498 56.287 -0.159 0.000 0.844 378 K CB 1.972 34.388 32.500 -0.141 0.000 1.099 378 K HN 0.684 nan 8.250 nan 0.000 0.441 379 G N 1.045 109.201 108.800 -1.073 0.000 2.563 379 G HA2 0.513 4.473 3.960 0.000 0.000 0.302 379 G HA3 0.513 4.473 3.960 0.000 0.000 0.302 379 G C -1.343 172.828 174.900 -1.216 0.000 1.301 379 G CA -0.730 43.601 45.100 -1.281 0.000 0.965 379 G HN 0.461 nan 8.290 nan 0.000 0.480 380 T N 1.675 115.974 114.554 -0.426 0.000 2.833 380 T HA 0.308 4.658 4.350 0.000 0.000 0.297 380 T C -0.015 174.781 174.700 0.161 0.000 1.015 380 T CA -0.257 61.736 62.100 -0.180 0.000 0.963 380 T CB 0.419 69.234 68.868 -0.088 0.000 0.955 380 T HN 0.362 nan 8.240 nan 0.000 0.449 381 F N 2.404 122.430 119.950 0.127 0.000 2.477 381 F HA -0.071 4.456 4.527 0.000 0.000 0.392 381 F C 2.001 177.867 175.800 0.110 0.000 1.028 381 F CA -0.448 57.651 58.000 0.165 0.000 1.069 381 F CB 0.404 39.503 39.000 0.165 0.000 0.970 381 F HN 0.572 nan 8.300 nan 0.000 0.540 382 S N 2.154 118.029 115.700 0.293 0.000 2.595 382 S HA -0.085 4.385 4.470 0.000 0.000 0.235 382 S C 0.881 175.566 174.600 0.142 0.000 0.974 382 S CA 0.462 58.769 58.200 0.178 0.000 0.942 382 S CB -0.190 63.099 63.200 0.148 0.000 0.766 382 S HN 0.661 nan 8.310 nan 0.000 0.536 383 S N 0.000 115.793 115.700 0.155 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.259 58.200 0.098 0.000 1.107 383 S CB 0.000 63.218 63.200 0.029 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517