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 3by9_1_B DATA FIRST_RESID 29 DATA SEQUENCE FQYQALLNEH QSQLDRFSSH IVATLDKYAH IPHLISKDKE LVDALLSAQN DATA SEQUENCE SAQIDITNRY LEQVNEVIQA ADTYLIDRFG NTIASSNWNL DRSFIGRNFA DATA SEQUENCE WRPYFYLSIA GQKSQYFALG STSGQRGYYY AYPVIYAAEI LGVIVVKXDL DATA SEQUENCE SAIEQGWQNK SSYFVATDDH QVVFXSSQPA WLFHSVADLS PAQLNDIRQS DATA SEQUENCE QQYLDSPIPS LGWQGDLQAE QSEWRKPEKH WLQDDYIVSS RPLPELALTI DATA SEQUENCE RVLSPKIE 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.783 175.800 -0.029 0.000 0.967 29 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 29 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 30 Q N 1.078 121.016 119.800 0.231 0.000 2.286 30 Q HA 0.152 4.492 4.340 -0.000 0.000 0.290 30 Q C -0.628 175.426 176.000 0.090 0.000 1.049 30 Q CA 0.933 56.773 55.803 0.063 0.000 0.923 30 Q CB -0.203 28.607 28.738 0.121 0.000 1.183 30 Q HN 0.333 nan 8.270 nan 0.000 0.383 31 Y N 0.956 121.279 120.300 0.038 0.000 4.177 31 Y HA -0.393 4.157 4.550 -0.000 0.000 0.227 31 Y C 1.316 177.197 175.900 -0.032 0.000 1.154 31 Y CA 1.118 59.211 58.100 -0.013 0.000 1.887 31 Y CB -1.975 36.462 38.460 -0.038 0.000 1.594 31 Y HN 0.842 nan 8.280 nan 0.000 0.668 32 Q N 0.532 120.360 119.800 0.046 0.000 2.077 32 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 32 Q C 2.353 178.343 176.000 -0.017 0.000 0.989 32 Q CA 2.095 57.902 55.803 0.006 0.000 0.853 32 Q CB -0.138 28.586 28.738 -0.023 0.000 0.907 32 Q HN 0.645 nan 8.270 nan 0.000 0.418 33 A N 0.548 123.358 122.820 -0.016 0.000 1.902 33 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 33 A C 1.983 179.542 177.584 -0.043 0.000 1.181 33 A CA 1.394 53.416 52.037 -0.026 0.000 0.623 33 A CB -0.749 18.238 19.000 -0.021 0.000 0.818 33 A HN 0.505 nan 8.150 nan 0.000 0.443 34 L N -0.264 120.932 121.223 -0.046 0.000 2.056 34 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 34 L C 2.214 178.907 176.870 -0.296 0.000 1.078 34 L CA 1.568 56.319 54.840 -0.149 0.000 0.749 34 L CB -0.473 41.516 42.059 -0.116 0.000 0.901 34 L HN 0.386 nan 8.230 nan 0.000 0.433 35 L N -0.353 120.760 121.223 -0.184 0.000 2.131 35 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 35 L C 2.202 179.048 176.870 -0.040 0.000 1.092 35 L CA 0.922 55.678 54.840 -0.139 0.000 0.759 35 L CB -0.762 41.277 42.059 -0.033 0.000 0.903 35 L HN 0.359 nan 8.230 nan 0.000 0.435 36 N N -0.107 118.571 118.700 -0.037 0.000 2.188 36 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 36 N C 1.755 177.270 175.510 0.008 0.000 1.018 36 N CA 1.050 54.094 53.050 -0.011 0.000 0.858 36 N CB -0.062 38.411 38.487 -0.023 0.000 0.989 36 N HN 0.406 nan 8.380 nan 0.000 0.426 37 E N -0.174 120.022 120.200 -0.007 0.000 2.106 37 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 37 E C 1.312 177.983 176.600 0.118 0.000 0.984 37 E CA 0.832 57.247 56.400 0.025 0.000 0.806 37 E CB 0.038 29.742 29.700 0.007 0.000 0.750 37 E HN 0.337 nan 8.360 nan 0.000 0.458 38 H N 0.565 119.642 119.070 0.012 0.000 2.352 38 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 38 H C 2.179 177.532 175.328 0.041 0.000 1.097 38 H CA 1.393 57.461 56.048 0.033 0.000 1.311 38 H CB -0.124 29.649 29.762 0.018 0.000 1.377 38 H HN 0.209 nan 8.280 nan 0.000 0.504 39 Q N -0.141 119.755 119.800 0.160 0.000 2.084 39 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 39 Q C 2.564 178.608 176.000 0.074 0.000 0.978 39 Q CA 1.361 57.221 55.803 0.097 0.000 0.844 39 Q CB -0.554 28.220 28.738 0.061 0.000 0.898 39 Q HN 0.389 nan 8.270 nan 0.000 0.426 40 S N 0.464 116.197 115.700 0.056 0.000 2.356 40 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 40 S C 1.901 176.520 174.600 0.031 0.000 1.032 40 S CA 1.436 59.654 58.200 0.030 0.000 1.005 40 S CB 0.020 63.225 63.200 0.008 0.000 0.867 40 S HN 0.381 nan 8.310 nan 0.000 0.449 41 Q N 0.322 120.142 119.800 0.034 0.000 2.061 41 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 41 Q C 2.378 178.450 176.000 0.120 0.000 0.984 41 Q CA 1.864 57.669 55.803 0.004 0.000 0.846 41 Q CB -0.406 28.329 28.738 -0.005 0.000 0.902 41 Q HN 0.535 nan 8.270 nan 0.000 0.421 42 L N 0.737 122.055 121.223 0.158 0.000 2.046 42 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 42 L C 1.911 178.873 176.870 0.154 0.000 1.077 42 L CA 1.001 55.957 54.840 0.192 0.000 0.747 42 L CB -0.478 41.661 42.059 0.133 0.000 0.896 42 L HN 0.228 nan 8.230 nan 0.000 0.432 43 D N -0.076 120.383 120.400 0.099 0.000 2.092 43 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 43 D C 2.338 178.683 176.300 0.075 0.000 0.994 43 D CA 1.231 55.273 54.000 0.069 0.000 0.828 43 D CB -0.154 40.672 40.800 0.044 0.000 0.963 43 D HN 0.215 nan 8.370 nan 0.000 0.450 44 R N -0.613 119.932 120.500 0.075 0.000 2.073 44 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 44 R C 2.281 178.673 176.300 0.155 0.000 1.134 44 R CA 0.806 56.949 56.100 0.071 0.000 0.952 44 R CB -0.414 29.894 30.300 0.012 0.000 0.850 44 R HN 0.141 nan 8.270 nan 0.000 0.433 45 F N 1.217 121.177 119.950 0.017 0.000 2.186 45 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 45 F C 2.274 178.112 175.800 0.064 0.000 1.090 45 F CA 1.230 59.266 58.000 0.060 0.000 1.307 45 F CB -0.327 38.766 39.000 0.156 0.000 1.019 45 F HN -0.127 nan 8.300 nan 0.000 0.489 46 S N -0.451 115.284 115.700 0.058 0.000 2.370 46 S HA -0.190 4.279 4.470 -0.000 0.000 0.226 46 S C 2.242 176.793 174.600 -0.083 0.000 1.033 46 S CA 1.528 59.688 58.200 -0.066 0.000 1.011 46 S CB -0.523 62.682 63.200 0.009 0.000 0.852 46 S HN 0.409 nan 8.310 nan 0.000 0.457 47 S N 0.258 115.950 115.700 -0.013 0.000 2.382 47 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 47 S C 1.734 176.320 174.600 -0.023 0.000 1.027 47 S CA 1.519 59.712 58.200 -0.012 0.000 0.991 47 S CB -0.445 62.766 63.200 0.019 0.000 0.823 47 S HN 0.693 nan 8.310 nan 0.000 0.469 48 H N 1.321 120.324 119.070 -0.112 0.000 2.357 48 H HA 0.107 4.663 4.556 -0.000 0.000 0.301 48 H C 1.836 177.037 175.328 -0.212 0.000 1.082 48 H CA 1.507 57.480 56.048 -0.126 0.000 1.342 48 H CB -0.359 29.351 29.762 -0.087 0.000 1.389 48 H HN 0.327 nan 8.280 nan 0.000 0.511 49 I N -0.547 119.786 120.570 -0.394 0.000 2.142 49 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 49 I C 2.256 178.194 176.117 -0.298 0.000 1.078 49 I CA 1.226 62.257 61.300 -0.449 0.000 1.343 49 I CB -0.222 37.502 38.000 -0.459 0.000 1.046 49 I HN 0.177 nan 8.210 nan 0.000 0.405 50 V N 1.014 120.807 119.914 -0.202 0.000 2.343 50 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 50 V C 2.681 178.708 176.094 -0.111 0.000 1.051 50 V CA 2.022 64.249 62.300 -0.123 0.000 1.036 50 V CB -1.095 30.683 31.823 -0.075 0.000 0.654 50 V HN 0.515 nan 8.190 nan 0.000 0.451 51 A N -0.415 122.327 122.820 -0.130 0.000 1.972 51 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 51 A C 2.382 179.896 177.584 -0.117 0.000 1.169 51 A CA 2.467 54.440 52.037 -0.107 0.000 0.635 51 A CB -0.813 18.135 19.000 -0.086 0.000 0.810 51 A HN 0.522 nan 8.150 nan 0.000 0.446 52 T N 0.243 114.673 114.554 -0.207 0.000 2.770 52 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 52 T C 1.791 176.520 174.700 0.048 0.000 1.039 52 T CA 1.230 63.251 62.100 -0.132 0.000 1.142 52 T CB -0.318 68.369 68.868 -0.302 0.000 0.868 52 T HN 0.358 nan 8.240 nan 0.000 0.435 53 L N 0.997 122.215 121.223 -0.008 0.000 2.131 53 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 53 L C 2.379 179.327 176.870 0.131 0.000 1.092 53 L CA 1.219 56.128 54.840 0.115 0.000 0.759 53 L CB -0.518 41.553 42.059 0.021 0.000 0.903 53 L HN 0.249 nan 8.230 nan 0.000 0.435 54 D N 0.253 120.674 120.400 0.034 0.000 2.309 54 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 54 D C 1.893 178.206 176.300 0.021 0.000 0.968 54 D CA 0.934 54.935 54.000 0.002 0.000 0.882 54 D CB 0.174 40.946 40.800 -0.046 0.000 0.918 54 D HN 0.160 nan 8.370 nan 0.000 0.503 55 K N -1.241 119.161 120.400 0.003 0.000 2.459 55 K HA -0.024 4.296 4.320 -0.000 0.000 0.193 55 K C 0.502 176.846 176.600 -0.427 0.000 1.030 55 K CA 0.524 56.709 56.287 -0.170 0.000 1.026 55 K CB 0.283 32.599 32.500 -0.306 0.000 0.809 55 K HN 0.348 nan 8.250 nan 0.000 0.504 56 Y N -1.681 118.611 120.300 -0.013 0.000 2.494 56 Y HA 0.241 4.791 4.550 -0.000 0.000 0.271 56 Y C 1.989 177.659 175.900 -0.384 0.000 1.113 56 Y CA -0.107 57.918 58.100 -0.125 0.000 1.240 56 Y CB 0.164 38.662 38.460 0.063 0.000 1.268 56 Y HN -0.066 nan 8.280 nan 0.000 0.510 57 A N 0.741 123.311 122.820 -0.418 0.000 1.978 57 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 57 A C 1.771 179.093 177.584 -0.436 0.000 1.170 57 A CA 2.267 53.695 52.037 -1.014 0.000 0.636 57 A CB -0.919 17.694 19.000 -0.644 0.000 0.810 57 A HN 0.662 nan 8.150 nan 0.000 0.448 58 H N -1.671 117.238 119.070 -0.269 0.000 2.553 58 H HA 0.195 4.750 4.556 -0.000 0.000 0.265 58 H C 1.523 176.767 175.328 -0.140 0.000 0.964 58 H CA 0.379 56.333 56.048 -0.157 0.000 1.156 58 H CB -0.448 29.237 29.762 -0.128 0.000 1.411 58 H HN 0.358 nan 8.280 nan 0.000 0.558 59 I N 1.883 122.055 120.570 -0.664 0.000 2.252 59 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 59 I C -0.534 175.456 176.117 -0.211 0.000 1.102 59 I CA 0.135 61.159 61.300 -0.460 0.000 1.385 59 I CB -1.948 35.844 38.000 -0.347 0.000 1.064 59 I HN 0.199 nan 8.210 nan 0.000 0.414 60 P HA -0.191 nan 4.420 nan 0.000 0.215 60 P C 1.905 179.116 177.300 -0.148 0.000 1.157 60 P CA 1.596 64.676 63.100 -0.034 0.000 0.868 60 P CB -0.230 31.534 31.700 0.105 0.000 0.788 61 H N -0.687 118.061 119.070 -0.537 0.000 2.321 61 H HA -0.150 4.405 4.556 -0.000 0.000 0.300 61 H C 1.944 177.030 175.328 -0.403 0.000 1.087 61 H CA 0.915 56.392 56.048 -0.951 0.000 1.319 61 H CB -0.468 28.730 29.762 -0.941 0.000 1.379 61 H HN -0.103 nan 8.280 nan 0.000 0.501 62 L N 1.886 122.943 121.223 -0.276 0.000 2.021 62 L HA -0.212 4.127 4.340 -0.000 0.000 0.215 62 L C 2.226 179.025 176.870 -0.119 0.000 1.074 62 L CA 2.136 56.840 54.840 -0.226 0.000 0.760 62 L CB -0.590 41.369 42.059 -0.166 0.000 0.889 62 L HN 0.593 nan 8.230 nan 0.000 0.433 63 I N -3.493 117.037 120.570 -0.065 0.000 3.860 63 I HA 0.114 4.284 4.170 -0.000 0.000 0.319 63 I C 2.129 178.288 176.117 0.071 0.000 1.279 63 I CA 0.680 62.002 61.300 0.038 0.000 1.220 63 I CB -0.505 37.535 38.000 0.066 0.000 1.027 63 I HN 0.272 nan 8.210 nan 0.000 0.428 64 S N 2.080 117.809 115.700 0.049 0.000 2.374 64 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 64 S C 1.827 176.508 174.600 0.135 0.000 1.037 64 S CA 1.264 59.539 58.200 0.126 0.000 1.024 64 S CB -0.562 62.768 63.200 0.218 0.000 0.861 64 S HN 0.590 nan 8.310 nan 0.000 0.456 65 K N 1.130 121.598 120.400 0.114 0.000 2.387 65 K HA 0.188 4.508 4.320 -0.000 0.000 0.198 65 K C -0.727 175.905 176.600 0.055 0.000 1.022 65 K CA -0.139 56.213 56.287 0.109 0.000 1.128 65 K CB 0.070 32.649 32.500 0.132 0.000 0.853 65 K HN 0.387 nan 8.250 nan 0.000 0.523 66 D N 1.768 122.196 120.400 0.046 0.000 2.472 66 D HA -0.073 4.567 4.640 -0.000 0.000 0.237 66 D C 1.003 177.267 176.300 -0.060 0.000 1.141 66 D CA 0.357 54.353 54.000 -0.007 0.000 0.875 66 D CB 0.989 41.807 40.800 0.029 0.000 1.192 66 D HN -0.057 nan 8.370 nan 0.000 0.450 67 K N 1.612 121.942 120.400 -0.117 0.000 2.074 67 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 67 K C 1.168 177.680 176.600 -0.147 0.000 1.048 67 K CA 1.594 57.794 56.287 -0.144 0.000 0.926 67 K CB 0.115 32.527 32.500 -0.147 0.000 0.713 67 K HN 0.285 nan 8.250 nan 0.000 0.444 68 E N 0.415 120.497 120.200 -0.196 0.000 2.118 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 68 E C 1.886 178.473 176.600 -0.023 0.000 0.992 68 E CA 1.323 57.635 56.400 -0.146 0.000 0.804 68 E CB -0.070 29.469 29.700 -0.268 0.000 0.741 68 E HN 0.206 nan 8.360 nan 0.000 0.458 69 L N -0.543 120.695 121.223 0.024 0.000 2.068 69 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 69 L C 2.201 179.085 176.870 0.022 0.000 1.076 69 L CA 0.954 55.834 54.840 0.068 0.000 0.753 69 L CB -0.565 41.561 42.059 0.111 0.000 0.910 69 L HN 0.035 nan 8.230 nan 0.000 0.439 70 V N -0.461 119.437 119.914 -0.028 0.000 2.427 70 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 70 V C 2.053 178.085 176.094 -0.103 0.000 1.051 70 V CA 1.591 63.845 62.300 -0.078 0.000 1.048 70 V CB -0.553 31.146 31.823 -0.206 0.000 0.666 70 V HN 0.387 nan 8.190 nan 0.000 0.456 71 D N 0.520 120.852 120.400 -0.114 0.000 2.144 71 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 71 D C 2.202 178.477 176.300 -0.043 0.000 0.984 71 D CA 1.540 55.483 54.000 -0.095 0.000 0.834 71 D CB -0.257 40.485 40.800 -0.096 0.000 0.955 71 D HN 0.437 nan 8.370 nan 0.000 0.465 72 A N 0.317 123.127 122.820 -0.017 0.000 1.898 72 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 72 A C 2.311 179.913 177.584 0.030 0.000 1.181 72 A CA 0.770 52.814 52.037 0.011 0.000 0.620 72 A CB -0.662 18.358 19.000 0.034 0.000 0.819 72 A HN 0.206 nan 8.150 nan 0.000 0.442 73 L N -0.688 120.555 121.223 0.034 0.000 2.141 73 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 73 L C 2.334 179.230 176.870 0.043 0.000 1.094 73 L CA 0.751 55.622 54.840 0.052 0.000 0.763 73 L CB -0.365 41.730 42.059 0.060 0.000 0.908 73 L HN 0.349 nan 8.230 nan 0.000 0.437 74 L N -1.565 119.668 121.223 0.016 0.000 2.313 74 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 74 L C 0.679 177.563 176.870 0.023 0.000 1.119 74 L CA 0.561 55.412 54.840 0.019 0.000 0.809 74 L CB -0.014 42.038 42.059 -0.012 0.000 0.933 74 L HN 0.089 nan 8.230 nan 0.000 0.449 75 S N -0.523 115.187 115.700 0.017 0.000 2.399 75 S HA 0.355 4.825 4.470 -0.000 0.000 0.198 75 S C 0.944 175.558 174.600 0.023 0.000 1.294 75 S CA -0.169 58.041 58.200 0.018 0.000 1.237 75 S CB 1.305 64.506 63.200 0.002 0.000 1.286 75 S HN 0.215 nan 8.310 nan 0.000 0.404 76 A N 0.937 123.782 122.820 0.041 0.000 2.121 76 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 76 A C 1.855 179.462 177.584 0.039 0.000 1.154 76 A CA 1.091 53.157 52.037 0.048 0.000 0.679 76 A CB -0.083 18.962 19.000 0.076 0.000 0.795 76 A HN 0.425 nan 8.150 nan 0.000 0.458 77 Q N 0.073 119.893 119.800 0.033 0.000 2.360 77 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 77 Q C 0.060 176.068 176.000 0.014 0.000 0.915 77 Q CA -0.008 55.810 55.803 0.025 0.000 0.943 77 Q CB -0.311 28.442 28.738 0.025 0.000 1.064 77 Q HN 0.632 nan 8.270 nan 0.000 0.511 78 N N 1.110 119.816 118.700 0.009 0.000 2.437 78 N HA -0.000 4.740 4.740 -0.000 0.000 0.243 78 N C 0.793 176.298 175.510 -0.009 0.000 1.041 78 N CA 0.192 53.241 53.050 -0.001 0.000 0.940 78 N CB 1.001 39.485 38.487 -0.005 0.000 1.133 78 N HN 0.013 nan 8.380 nan 0.000 0.506 79 S N 3.070 118.764 115.700 -0.009 0.000 2.399 79 S HA -0.143 4.326 4.470 -0.000 0.000 0.231 79 S C 1.857 176.433 174.600 -0.040 0.000 1.022 79 S CA 0.891 59.079 58.200 -0.020 0.000 0.983 79 S CB -0.209 62.985 63.200 -0.011 0.000 0.803 79 S HN 0.540 nan 8.310 nan 0.000 0.480 80 A N 1.373 124.172 122.820 -0.034 0.000 1.930 80 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 80 A C 2.301 179.851 177.584 -0.057 0.000 1.175 80 A CA 1.676 53.686 52.037 -0.045 0.000 0.627 80 A CB -0.864 18.117 19.000 -0.032 0.000 0.815 80 A HN 0.555 nan 8.150 nan 0.000 0.443 81 Q N -0.102 119.671 119.800 -0.045 0.000 2.079 81 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 81 Q C 1.731 177.698 176.000 -0.055 0.000 0.974 81 Q CA 1.541 57.317 55.803 -0.046 0.000 0.840 81 Q CB -0.288 28.431 28.738 -0.032 0.000 0.898 81 Q HN 0.521 nan 8.270 nan 0.000 0.430 82 I N 1.000 121.538 120.570 -0.054 0.000 2.286 82 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 82 I C 1.847 177.871 176.117 -0.155 0.000 1.115 82 I CA 1.718 62.978 61.300 -0.068 0.000 1.392 82 I CB -1.294 36.681 38.000 -0.041 0.000 1.065 82 I HN 0.384 nan 8.210 nan 0.000 0.418 83 D N 1.024 121.312 120.400 -0.187 0.000 2.117 83 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 83 D C 2.296 178.445 176.300 -0.251 0.000 0.987 83 D CA 1.046 54.860 54.000 -0.311 0.000 0.829 83 D CB 0.039 40.693 40.800 -0.244 0.000 0.961 83 D HN 0.293 nan 8.370 nan 0.000 0.460 84 I N 0.024 120.512 120.570 -0.137 0.000 2.179 84 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 84 I C 2.178 178.269 176.117 -0.043 0.000 1.088 84 I CA 1.361 62.612 61.300 -0.082 0.000 1.357 84 I CB -0.392 37.569 38.000 -0.065 0.000 1.051 84 I HN 0.112 nan 8.210 nan 0.000 0.409 85 T N 0.382 114.912 114.554 -0.041 0.000 2.821 85 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 85 T C 1.715 176.431 174.700 0.027 0.000 1.046 85 T CA 1.095 63.219 62.100 0.041 0.000 1.139 85 T CB -0.295 68.598 68.868 0.041 0.000 0.871 85 T HN 0.266 nan 8.240 nan 0.000 0.454 86 N N 1.324 119.943 118.700 -0.136 0.000 2.069 86 N HA -0.044 4.696 4.740 -0.000 0.000 0.191 86 N C 2.032 177.457 175.510 -0.141 0.000 1.031 86 N CA 1.130 54.031 53.050 -0.249 0.000 0.852 86 N CB -0.226 37.742 38.487 -0.865 0.000 1.018 86 N HN 0.390 nan 8.380 nan 0.000 0.423 87 R N -0.698 119.704 120.500 -0.163 0.000 2.115 87 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 87 R C 1.981 178.359 176.300 0.130 0.000 1.111 87 R CA 0.762 56.890 56.100 0.045 0.000 0.976 87 R CB -0.331 29.980 30.300 0.018 0.000 0.870 87 R HN 0.313 nan 8.270 nan 0.000 0.445 88 Y N 1.525 121.823 120.300 -0.005 0.000 2.163 88 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 88 Y C 1.782 177.706 175.900 0.040 0.000 1.136 88 Y CA 1.349 59.457 58.100 0.013 0.000 1.147 88 Y CB -0.351 38.106 38.460 -0.005 0.000 0.987 88 Y HN -0.082 nan 8.280 nan 0.000 0.509 89 L N 0.190 121.371 121.223 -0.069 0.000 2.131 89 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 89 L C 2.542 179.382 176.870 -0.050 0.000 1.092 89 L CA 1.861 56.623 54.840 -0.130 0.000 0.759 89 L CB -0.648 41.434 42.059 0.038 0.000 0.903 89 L HN 0.298 nan 8.230 nan 0.000 0.435 90 E N 0.212 120.452 120.200 0.067 0.000 2.077 90 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 90 E C 2.173 178.790 176.600 0.028 0.000 0.989 90 E CA 1.258 57.722 56.400 0.106 0.000 0.800 90 E CB 0.077 29.929 29.700 0.254 0.000 0.746 90 E HN 0.556 nan 8.360 nan 0.000 0.452 91 Q N -0.121 119.679 119.800 0.000 0.000 2.079 91 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 91 Q C 2.367 178.317 176.000 -0.085 0.000 0.974 91 Q CA 1.502 57.295 55.803 -0.017 0.000 0.840 91 Q CB 0.084 28.836 28.738 0.023 0.000 0.898 91 Q HN 0.194 nan 8.270 nan 0.000 0.430 92 V N 1.945 121.728 119.914 -0.218 0.000 2.287 92 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 92 V C 2.147 178.176 176.094 -0.108 0.000 1.053 92 V CA 1.936 64.099 62.300 -0.228 0.000 1.027 92 V CB -0.779 30.806 31.823 -0.397 0.000 0.646 92 V HN 0.516 nan 8.190 nan 0.000 0.447 93 N N -0.038 118.620 118.700 -0.072 0.000 2.149 93 N HA -0.258 4.482 4.740 -0.000 0.000 0.188 93 N C 1.966 177.480 175.510 0.008 0.000 1.019 93 N CA 1.839 54.884 53.050 -0.008 0.000 0.857 93 N CB 0.104 38.597 38.487 0.009 0.000 0.997 93 N HN 0.617 nan 8.380 nan 0.000 0.426 94 E N 0.547 120.745 120.200 -0.004 0.000 2.072 94 E HA -0.049 4.300 4.350 -0.000 0.000 0.190 94 E C 1.974 178.575 176.600 0.003 0.000 0.982 94 E CA 0.800 57.204 56.400 0.006 0.000 0.803 94 E CB -0.266 29.439 29.700 0.008 0.000 0.755 94 E HN 0.104 nan 8.360 nan 0.000 0.453 95 V N 1.768 121.673 119.914 -0.015 0.000 2.343 95 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 95 V C 2.408 178.483 176.094 -0.032 0.000 1.051 95 V CA 1.917 64.204 62.300 -0.022 0.000 1.036 95 V CB -0.687 31.115 31.823 -0.034 0.000 0.654 95 V HN 0.583 nan 8.190 nan 0.000 0.451 96 I N -2.432 118.117 120.570 -0.036 0.000 3.684 96 I HA 0.106 4.276 4.170 -0.000 0.000 0.304 96 I C 0.672 176.814 176.117 0.041 0.000 1.278 96 I CA 0.256 61.518 61.300 -0.064 0.000 1.272 96 I CB -0.158 37.784 38.000 -0.096 0.000 1.029 96 I HN 0.233 nan 8.210 nan 0.000 0.458 97 Q N 1.074 120.923 119.800 0.082 0.000 2.451 97 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 97 Q C 0.204 176.353 176.000 0.248 0.000 1.345 97 Q CA 0.956 56.840 55.803 0.135 0.000 0.854 97 Q CB -1.772 27.037 28.738 0.119 0.000 1.162 97 Q HN 0.816 nan 8.270 nan 0.000 0.440 98 A N -0.532 122.423 122.820 0.226 0.000 2.248 98 A HA 0.819 5.139 4.320 -0.000 0.000 0.316 98 A C 1.205 178.819 177.584 0.050 0.000 1.101 98 A CA 0.295 52.435 52.037 0.173 0.000 0.875 98 A CB 0.614 19.734 19.000 0.199 0.000 1.207 98 A HN 0.443 nan 8.150 nan 0.000 0.504 99 A N -0.521 122.294 122.820 -0.008 0.000 1.855 99 A HA 0.234 4.554 4.320 -0.000 0.000 0.213 99 A C 0.468 178.049 177.584 -0.006 0.000 1.195 99 A CA 1.422 53.453 52.037 -0.010 0.000 0.610 99 A CB -0.154 18.831 19.000 -0.025 0.000 0.837 99 A HN 0.783 nan 8.150 nan 0.000 0.444 100 D N -2.281 118.140 120.400 0.035 0.000 2.736 100 D HA 0.441 5.081 4.640 -0.000 0.000 0.223 100 D C -1.583 174.846 176.300 0.214 0.000 1.231 100 D CA -0.157 53.874 54.000 0.053 0.000 0.818 100 D CB 1.826 42.605 40.800 -0.035 0.000 1.587 100 D HN -0.001 nan 8.370 nan 0.000 0.463 101 T N 1.346 116.037 114.554 0.229 0.000 2.928 101 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 101 T C -1.093 173.816 174.700 0.348 0.000 1.000 101 T CA -0.722 61.512 62.100 0.224 0.000 0.989 101 T CB 0.781 69.694 68.868 0.074 0.000 1.005 101 T HN 0.384 nan 8.240 nan 0.000 0.442 102 Y N 1.223 121.601 120.300 0.130 0.000 2.581 102 Y HA 0.834 5.384 4.550 -0.000 0.000 0.337 102 Y C -1.751 174.272 175.900 0.205 0.000 1.108 102 Y CA -1.764 56.449 58.100 0.189 0.000 1.033 102 Y CB 1.145 39.791 38.460 0.310 0.000 1.318 102 Y HN 0.485 nan 8.280 nan 0.000 0.459 103 L N 3.705 125.118 121.223 0.316 0.000 2.322 103 L HA 0.700 5.040 4.340 -0.000 0.000 0.281 103 L C -1.326 175.714 176.870 0.283 0.000 1.014 103 L CA -0.890 54.086 54.840 0.225 0.000 0.815 103 L CB 1.191 43.362 42.059 0.187 0.000 1.247 103 L HN 0.700 nan 8.230 nan 0.000 0.421 104 I N 4.104 124.835 120.570 0.267 0.000 2.433 104 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 104 I C -0.512 175.761 176.117 0.259 0.000 1.001 104 I CA -0.956 60.517 61.300 0.288 0.000 1.119 104 I CB 1.783 40.002 38.000 0.365 0.000 1.289 104 I HN 0.663 nan 8.210 nan 0.000 0.438 105 D N 5.431 125.948 120.400 0.196 0.000 2.414 105 D HA 0.048 4.688 4.640 -0.000 0.000 0.259 105 D C 1.160 177.564 176.300 0.173 0.000 1.269 105 D CA -0.463 53.638 54.000 0.169 0.000 1.028 105 D CB 0.523 41.425 40.800 0.171 0.000 1.093 105 D HN 0.621 nan 8.370 nan 0.000 0.545 106 R N -0.890 119.605 120.500 -0.008 0.000 2.237 106 R HA -0.045 4.294 4.340 -0.000 0.000 0.219 106 R C 0.964 177.194 176.300 -0.116 0.000 1.080 106 R CA 0.918 56.959 56.100 -0.098 0.000 0.995 106 R CB -0.620 29.474 30.300 -0.343 0.000 0.875 106 R HN 0.350 nan 8.270 nan 0.000 0.462 107 F N 0.259 120.290 119.950 0.135 0.000 2.776 107 F HA 0.392 4.919 4.527 -0.000 0.000 0.300 107 F C 1.627 177.317 175.800 -0.184 0.000 1.116 107 F CA 0.452 58.475 58.000 0.039 0.000 1.375 107 F CB 0.851 39.854 39.000 0.006 0.000 1.109 107 F HN 0.317 nan 8.300 nan 0.000 0.585 108 G N -0.212 108.370 108.800 -0.364 0.000 2.179 108 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.220 108 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.220 108 G C -0.037 174.634 174.900 -0.381 0.000 0.990 108 G CA -0.566 43.930 45.100 -1.006 0.000 0.646 108 G HN 0.235 nan 8.290 nan 0.000 0.517 109 N N 1.425 120.068 118.700 -0.094 0.000 2.488 109 N HA 0.381 5.120 4.740 -0.000 0.000 0.274 109 N C -0.065 175.500 175.510 0.092 0.000 1.111 109 N CA 0.325 53.370 53.050 -0.010 0.000 0.974 109 N CB 1.082 39.602 38.487 0.056 0.000 1.089 109 N HN 0.124 nan 8.380 nan 0.000 0.465 110 T N 2.203 116.843 114.554 0.143 0.000 2.752 110 T HA 0.182 4.531 4.350 -0.000 0.000 0.295 110 T C 1.784 176.620 174.700 0.227 0.000 0.923 110 T CA -0.296 61.986 62.100 0.304 0.000 1.112 110 T CB -0.025 69.117 68.868 0.456 0.000 0.884 110 T HN 0.485 nan 8.240 nan 0.000 0.525 111 I N 0.509 121.210 120.570 0.219 0.000 4.035 111 I HA 0.669 4.839 4.170 -0.000 0.000 0.321 111 I C 0.681 176.891 176.117 0.155 0.000 1.289 111 I CA -0.431 60.966 61.300 0.162 0.000 1.236 111 I CB 0.347 38.427 38.000 0.133 0.000 1.076 111 I HN 0.487 nan 8.210 nan 0.000 0.418 112 A N 0.306 123.244 122.820 0.197 0.000 2.549 112 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 112 A C -0.715 177.015 177.584 0.242 0.000 1.061 112 A CA -0.339 51.797 52.037 0.165 0.000 0.690 112 A CB 1.793 20.859 19.000 0.111 0.000 1.287 112 A HN 0.144 nan 8.150 nan 0.000 0.402 113 S N -0.436 115.403 115.700 0.232 0.000 2.543 113 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 113 S C 0.946 175.698 174.600 0.253 0.000 1.149 113 S CA 0.335 58.691 58.200 0.259 0.000 0.866 113 S CB 1.224 64.556 63.200 0.221 0.000 1.111 113 S HN 1.963 nan 8.310 nan 0.000 0.457 114 S N 2.657 118.458 115.700 0.168 0.000 2.442 114 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 114 S C 0.893 175.541 174.600 0.080 0.000 1.007 114 S CA 1.631 59.920 58.200 0.147 0.000 0.965 114 S CB -0.833 62.399 63.200 0.053 0.000 0.773 114 S HN 0.859 nan 8.310 nan 0.000 0.504 115 N N 1.238 119.898 118.700 -0.066 0.000 2.279 115 N HA 0.071 4.811 4.740 -0.000 0.000 0.226 115 N C 1.045 176.465 175.510 -0.150 0.000 1.126 115 N CA -0.177 52.749 53.050 -0.207 0.000 0.846 115 N CB -0.795 37.436 38.487 -0.427 0.000 1.050 115 N HN 0.782 nan 8.380 nan 0.000 0.502 116 W N 1.337 122.601 121.300 -0.060 0.000 2.387 116 W HA -0.073 4.587 4.660 0.000 0.000 0.272 116 W C -0.247 176.270 176.519 -0.003 0.000 1.224 116 W CA 0.665 58.005 57.345 -0.009 0.000 1.210 116 W CB -0.893 28.578 29.460 0.019 0.000 1.125 116 W HN 0.151 nan 8.180 nan 0.000 0.572 117 N N 0.790 118.801 118.700 -1.149 0.000 2.238 117 N HA 0.175 4.915 4.740 -0.000 0.000 0.222 117 N C -0.114 175.091 175.510 -0.508 0.000 1.133 117 N CA 0.077 52.485 53.050 -1.070 0.000 0.854 117 N CB -0.708 36.778 38.487 -1.670 0.000 1.041 117 N HN 0.151 nan 8.380 nan 0.000 0.510 118 L N -0.623 120.397 121.223 -0.338 0.000 2.313 118 L HA 0.360 4.699 4.340 -0.000 0.000 0.268 118 L C 1.151 177.957 176.870 -0.106 0.000 1.010 118 L CA -0.852 53.868 54.840 -0.200 0.000 0.814 118 L CB 1.173 43.123 42.059 -0.182 0.000 1.304 118 L HN -0.142 nan 8.230 nan 0.000 0.441 119 D N 0.638 121.000 120.400 -0.063 0.000 2.178 119 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 119 D C 1.650 177.966 176.300 0.025 0.000 0.980 119 D CA 1.303 55.294 54.000 -0.015 0.000 0.842 119 D CB 0.308 41.105 40.800 -0.005 0.000 0.948 119 D HN 0.505 nan 8.370 nan 0.000 0.472 120 R N 0.109 120.625 120.500 0.027 0.000 2.423 120 R HA 0.193 4.533 4.340 -0.000 0.000 0.248 120 R C 0.400 176.786 176.300 0.144 0.000 1.019 120 R CA -0.180 55.987 56.100 0.113 0.000 1.119 120 R CB -0.403 29.976 30.300 0.133 0.000 1.176 120 R HN -0.120 nan 8.270 nan 0.000 0.526 121 S N 0.587 116.332 115.700 0.075 0.000 2.593 121 S HA -0.077 4.393 4.470 -0.000 0.000 0.300 121 S C 0.503 175.300 174.600 0.329 0.000 1.267 121 S CA -0.392 57.864 58.200 0.093 0.000 1.065 121 S CB 0.096 63.353 63.200 0.095 0.000 0.807 121 S HN 0.423 nan 8.310 nan 0.000 0.499 122 F N 3.451 123.451 119.950 0.083 0.000 2.789 122 F HA 0.309 4.835 4.527 -0.000 0.000 0.300 122 F C 0.983 176.871 175.800 0.148 0.000 1.132 122 F CA -0.882 57.197 58.000 0.131 0.000 1.404 122 F CB -0.550 38.465 39.000 0.027 0.000 1.114 122 F HN 0.426 nan 8.300 nan 0.000 0.584 123 I N 0.958 121.713 120.570 0.307 0.000 2.741 123 I HA 0.048 4.218 4.170 -0.000 0.000 0.288 123 I C 1.573 177.781 176.117 0.153 0.000 1.192 123 I CA 1.027 62.464 61.300 0.228 0.000 1.426 123 I CB -0.648 37.475 38.000 0.205 0.000 1.367 123 I HN 0.473 nan 8.210 nan 0.000 0.563 124 G N 6.153 115.019 108.800 0.111 0.000 2.159 124 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 124 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 124 G C 0.468 175.352 174.900 -0.027 0.000 0.977 124 G CA -0.292 44.835 45.100 0.045 0.000 0.652 124 G HN 0.605 nan 8.290 nan 0.000 0.531 125 R N 0.395 120.852 120.500 -0.072 0.000 2.368 125 R HA 0.426 4.766 4.340 -0.000 0.000 0.302 125 R C -0.304 175.664 176.300 -0.553 0.000 1.002 125 R CA -0.717 55.194 56.100 -0.316 0.000 0.929 125 R CB 0.879 30.940 30.300 -0.399 0.000 1.073 125 R HN 0.191 nan 8.270 nan 0.000 0.464 126 N N 2.683 121.069 118.700 -0.523 0.000 2.419 126 N HA 0.144 4.883 4.740 -0.000 0.000 0.277 126 N C -0.881 174.306 175.510 -0.537 0.000 1.006 126 N CA -0.138 52.657 53.050 -0.424 0.000 0.923 126 N CB 0.758 39.140 38.487 -0.175 0.000 1.140 126 N HN 0.417 nan 8.380 nan 0.000 0.488 127 F N 1.886 121.709 119.950 -0.211 0.000 2.791 127 F HA 0.373 4.900 4.527 -0.000 0.000 0.308 127 F C 1.595 176.965 175.800 -0.716 0.000 1.138 127 F CA -0.544 57.105 58.000 -0.586 0.000 1.294 127 F CB 0.001 38.726 39.000 -0.458 0.000 0.975 127 F HN 0.620 nan 8.300 nan 0.000 0.512 128 A N 0.776 123.398 122.820 -0.329 0.000 2.125 128 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 128 A C 1.822 179.501 177.584 0.158 0.000 1.156 128 A CA 1.159 53.101 52.037 -0.159 0.000 0.671 128 A CB -0.898 18.070 19.000 -0.052 0.000 0.794 128 A HN 0.704 nan 8.150 nan 0.000 0.459 129 W N -0.632 120.692 121.300 0.040 0.000 3.047 129 W HA 0.234 4.894 4.660 -0.000 0.000 0.250 129 W C -0.016 176.509 176.519 0.010 0.000 1.314 129 W CA -0.361 57.019 57.345 0.059 0.000 1.540 129 W CB -0.289 29.166 29.460 -0.008 0.000 1.127 129 W HN -0.002 nan 8.180 nan 0.000 0.679 130 R N 1.684 121.732 120.500 -0.752 0.000 2.357 130 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 130 R C -1.568 173.990 176.300 -1.237 0.000 1.052 130 R CA -2.018 53.371 56.100 -1.185 0.000 0.988 130 R CB 0.718 29.865 30.300 -1.921 0.000 1.025 130 R HN -0.196 nan 8.270 nan 0.000 0.469 131 P HA -0.155 nan 4.420 nan 0.000 0.216 131 P C 0.912 177.481 177.300 -1.218 0.000 1.150 131 P CA 1.349 63.347 63.100 -1.837 0.000 0.837 131 P CB -0.112 30.761 31.700 -1.379 0.000 0.786 132 Y N -2.497 117.263 120.300 -0.901 0.000 2.403 132 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 132 Y C 2.014 177.683 175.900 -0.385 0.000 1.143 132 Y CA 0.532 58.323 58.100 -0.514 0.000 1.257 132 Y CB -1.731 36.507 38.460 -0.370 0.000 0.984 132 Y HN -0.067 nan 8.280 nan 0.000 0.550 133 F N 1.537 121.108 119.950 -0.631 0.000 2.188 133 F HA -0.020 4.506 4.527 -0.000 0.000 0.289 133 F C 2.363 178.039 175.800 -0.206 0.000 1.082 133 F CA 0.816 58.644 58.000 -0.287 0.000 1.282 133 F CB -0.994 37.827 39.000 -0.299 0.000 1.060 133 F HN 0.077 nan 8.300 nan 0.000 0.493 134 Y N -0.091 119.999 120.300 -0.349 0.000 2.352 134 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 134 Y C 1.796 177.489 175.900 -0.344 0.000 1.136 134 Y CA 1.062 58.948 58.100 -0.356 0.000 1.227 134 Y CB -1.586 36.812 38.460 -0.105 0.000 0.991 134 Y HN 0.138 nan 8.280 nan 0.000 0.545 135 L N -0.307 120.725 121.223 -0.319 0.000 2.109 135 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 135 L C 2.366 179.095 176.870 -0.235 0.000 1.086 135 L CA 1.457 56.176 54.840 -0.201 0.000 0.760 135 L CB -0.524 41.385 42.059 -0.252 0.000 0.910 135 L HN 0.193 nan 8.230 nan 0.000 0.437 136 S N -0.360 115.153 115.700 -0.311 0.000 2.470 136 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 136 S C 1.773 176.165 174.600 -0.346 0.000 1.006 136 S CA 0.374 58.400 58.200 -0.291 0.000 0.934 136 S CB -0.015 63.056 63.200 -0.214 0.000 0.778 136 S HN 0.215 nan 8.310 nan 0.000 0.517 137 I N 1.940 122.198 120.570 -0.520 0.000 3.001 137 I HA 0.062 4.232 4.170 -0.000 0.000 0.268 137 I C 1.861 177.821 176.117 -0.261 0.000 1.267 137 I CA 0.198 61.221 61.300 -0.462 0.000 1.472 137 I CB -0.288 37.270 38.000 -0.736 0.000 1.089 137 I HN 0.204 nan 8.210 nan 0.000 0.468 138 A N -0.101 122.586 122.820 -0.222 0.000 2.238 138 A HA 0.433 4.752 4.320 -0.000 0.000 0.208 138 A C 1.835 179.334 177.584 -0.142 0.000 1.177 138 A CA 0.569 52.520 52.037 -0.143 0.000 0.804 138 A CB -0.905 18.032 19.000 -0.104 0.000 0.823 138 A HN 0.718 nan 8.150 nan 0.000 0.482 139 G N -1.917 106.774 108.800 -0.182 0.000 2.144 139 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 139 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 139 G C -0.129 174.626 174.900 -0.242 0.000 0.988 139 G CA 0.170 45.157 45.100 -0.189 0.000 0.659 139 G HN 0.458 nan 8.290 nan 0.000 0.522 140 Q N 0.156 119.806 119.800 -0.249 0.000 2.351 140 Q HA 0.515 4.855 4.340 -0.000 0.000 0.273 140 Q C 0.368 176.178 176.000 -0.318 0.000 1.077 140 Q CA -0.666 54.983 55.803 -0.257 0.000 0.843 140 Q CB 1.674 30.321 28.738 -0.151 0.000 1.367 140 Q HN 0.680 nan 8.270 nan 0.000 0.449 141 K N -0.554 119.667 120.400 -0.300 0.000 2.237 141 K HA 0.501 4.821 4.320 -0.000 0.000 0.270 141 K C -0.250 176.336 176.600 -0.024 0.000 1.015 141 K CA -0.262 55.929 56.287 -0.160 0.000 0.949 141 K CB 0.676 33.203 32.500 0.045 0.000 0.976 141 K HN 0.622 nan 8.250 nan 0.000 0.472 142 S N 1.104 116.833 115.700 0.048 0.000 2.651 142 S HA 0.397 4.867 4.470 -0.000 0.000 0.279 142 S C -1.315 173.361 174.600 0.126 0.000 1.148 142 S CA -0.992 57.236 58.200 0.046 0.000 0.837 142 S CB 1.703 64.868 63.200 -0.059 0.000 1.138 142 S HN 0.859 nan 8.310 nan 0.000 0.478 143 Q N 0.300 120.143 119.800 0.071 0.000 2.456 143 Q HA 0.757 5.097 4.340 -0.000 0.000 0.284 143 Q C -2.096 173.864 176.000 -0.067 0.000 1.061 143 Q CA -0.943 54.842 55.803 -0.031 0.000 0.799 143 Q CB 1.887 30.657 28.738 0.054 0.000 1.445 143 Q HN 0.806 nan 8.270 nan 0.000 0.411 144 Y N 0.702 120.700 120.300 -0.502 0.000 2.662 144 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 144 Y C -2.218 173.341 175.900 -0.569 0.000 1.185 144 Y CA -1.389 56.416 58.100 -0.492 0.000 1.074 144 Y CB 1.713 39.979 38.460 -0.324 0.000 1.330 144 Y HN 0.772 nan 8.280 nan 0.000 0.458 145 F N 1.733 121.082 119.950 -1.000 0.000 2.577 145 F HA 1.067 5.594 4.527 -0.000 0.000 0.318 145 F C -0.755 174.568 175.800 -0.795 0.000 1.065 145 F CA -0.728 56.861 58.000 -0.685 0.000 0.929 145 F CB 1.759 40.350 39.000 -0.681 0.000 1.237 145 F HN 0.746 nan 8.300 nan 0.000 0.468 146 A N 1.829 124.694 122.820 0.075 0.000 2.544 146 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 146 A C -2.455 175.536 177.584 0.678 0.000 1.055 146 A CA -0.831 51.297 52.037 0.153 0.000 0.651 146 A CB 1.089 20.098 19.000 0.015 0.000 1.296 146 A HN 1.183 nan 8.150 nan 0.000 0.431 147 L N 1.711 123.306 121.223 0.620 0.000 2.281 147 L HA 0.628 4.968 4.340 -0.000 0.000 0.285 147 L C 0.860 177.960 176.870 0.383 0.000 1.074 147 L CA 0.536 55.708 54.840 0.554 0.000 0.817 147 L CB 0.651 42.933 42.059 0.372 0.000 1.168 147 L HN 1.124 nan 8.230 nan 0.000 0.434 148 G N 2.949 111.974 108.800 0.375 0.000 2.340 148 G HA2 0.242 4.202 3.960 -0.000 0.000 0.245 148 G HA3 0.242 4.202 3.960 -0.000 0.000 0.245 148 G C 0.820 175.850 174.900 0.215 0.000 1.294 148 G CA 0.225 45.505 45.100 0.300 0.000 0.896 148 G HN 0.974 nan 8.290 nan 0.000 0.522 149 S N 1.369 117.191 115.700 0.202 0.000 2.414 149 S HA -0.090 4.379 4.470 -0.000 0.000 0.227 149 S C 1.940 176.642 174.600 0.170 0.000 1.022 149 S CA 1.499 59.834 58.200 0.224 0.000 0.958 149 S CB -0.033 63.399 63.200 0.388 0.000 0.797 149 S HN 0.459 nan 8.310 nan 0.000 0.493 150 T N 2.319 116.953 114.554 0.134 0.000 2.953 150 T HA 0.067 4.417 4.350 -0.000 0.000 0.247 150 T C 2.337 177.161 174.700 0.205 0.000 1.029 150 T CA 1.182 63.380 62.100 0.163 0.000 1.144 150 T CB -0.421 68.539 68.868 0.154 0.000 0.870 150 T HN 0.690 nan 8.240 nan 0.000 0.446 151 S N 0.916 116.763 115.700 0.245 0.000 2.406 151 S HA 0.216 4.686 4.470 -0.000 0.000 0.228 151 S C 2.085 176.787 174.600 0.170 0.000 1.020 151 S CA 1.006 59.351 58.200 0.242 0.000 0.965 151 S CB -0.727 62.648 63.200 0.290 0.000 0.798 151 S HN 0.778 nan 8.310 nan 0.000 0.488 152 G N 0.428 109.327 108.800 0.164 0.000 2.148 152 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 152 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 152 G C -0.159 174.839 174.900 0.164 0.000 0.981 152 G CA 0.271 45.455 45.100 0.140 0.000 0.670 152 G HN 0.561 nan 8.290 nan 0.000 0.528 153 Q N -0.050 119.864 119.800 0.189 0.000 2.274 153 Q HA 0.510 4.849 4.340 -0.000 0.000 0.260 153 Q C 0.723 176.870 176.000 0.245 0.000 0.974 153 Q CA -0.626 55.290 55.803 0.188 0.000 0.876 153 Q CB 1.357 30.180 28.738 0.142 0.000 1.297 153 Q HN 0.531 nan 8.270 nan 0.000 0.446 154 R N -0.045 120.605 120.500 0.250 0.000 2.679 154 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 154 R C 0.349 176.797 176.300 0.248 0.000 1.076 154 R CA -0.003 56.303 56.100 0.342 0.000 1.160 154 R CB 0.563 30.957 30.300 0.157 0.000 1.054 154 R HN 0.741 nan 8.270 nan 0.000 0.507 155 G N 0.288 109.303 108.800 0.359 0.000 2.677 155 G HA2 0.313 4.273 3.960 -0.000 0.000 0.291 155 G HA3 0.313 4.273 3.960 -0.000 0.000 0.291 155 G C -2.260 172.744 174.900 0.173 0.000 1.435 155 G CA -0.516 44.615 45.100 0.050 0.000 0.826 155 G HN 0.440 nan 8.290 nan 0.000 0.491 156 Y N 0.593 120.837 120.300 -0.093 0.000 2.331 156 Y HA 0.670 5.220 4.550 -0.000 0.000 0.338 156 Y C -0.974 174.773 175.900 -0.255 0.000 0.992 156 Y CA -0.729 57.356 58.100 -0.024 0.000 1.121 156 Y CB 1.306 39.733 38.460 -0.056 0.000 1.184 156 Y HN 0.449 nan 8.280 nan 0.000 0.469 157 Y N 5.128 125.155 120.300 -0.455 0.000 2.341 157 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 157 Y C -1.097 174.542 175.900 -0.435 0.000 1.014 157 Y CA -0.832 57.038 58.100 -0.383 0.000 1.111 157 Y CB 1.089 39.227 38.460 -0.537 0.000 1.194 157 Y HN 0.514 nan 8.280 nan 0.000 0.462 158 Y N 1.652 121.986 120.300 0.056 0.000 2.393 158 Y HA 0.749 5.299 4.550 -0.000 0.000 0.341 158 Y C -0.040 175.871 175.900 0.017 0.000 0.988 158 Y CA -0.947 57.208 58.100 0.091 0.000 1.078 158 Y CB 1.897 40.444 38.460 0.145 0.000 1.203 158 Y HN 0.668 nan 8.280 nan 0.000 0.453 159 A N 2.961 125.914 122.820 0.220 0.000 2.498 159 A HA 0.794 5.114 4.320 -0.000 0.000 0.298 159 A C -2.408 175.303 177.584 0.213 0.000 1.075 159 A CA -0.689 51.429 52.037 0.136 0.000 0.714 159 A CB 1.558 20.602 19.000 0.073 0.000 1.299 159 A HN 0.707 nan 8.150 nan 0.000 0.407 160 Y N 1.233 121.545 120.300 0.018 0.000 2.519 160 Y HA 0.571 5.120 4.550 -0.000 0.000 0.336 160 Y C -2.665 173.231 175.900 -0.008 0.000 1.089 160 Y CA -1.736 56.367 58.100 0.004 0.000 1.025 160 Y CB 2.992 41.471 38.460 0.032 0.000 1.318 160 Y HN 0.535 nan 8.280 nan 0.000 0.452 161 P HA 0.152 nan 4.420 nan 0.000 0.275 161 P C -1.063 176.307 177.300 0.118 0.000 1.227 161 P CA -0.017 63.037 63.100 -0.077 0.000 0.781 161 P CB 1.738 33.316 31.700 -0.204 0.000 0.906 162 V N 5.356 125.337 119.914 0.112 0.000 2.364 162 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 162 V C 0.634 176.801 176.094 0.121 0.000 1.036 162 V CA -0.228 62.162 62.300 0.150 0.000 0.880 162 V CB 0.352 32.253 31.823 0.130 0.000 0.991 162 V HN 0.398 nan 8.190 nan 0.000 0.460 163 I N 5.607 126.267 120.570 0.150 0.000 2.465 163 I HA 0.541 4.710 4.170 -0.000 0.000 0.291 163 I C -1.210 175.029 176.117 0.203 0.000 1.014 163 I CA -0.791 60.586 61.300 0.128 0.000 1.093 163 I CB 1.989 40.039 38.000 0.084 0.000 1.267 163 I HN 0.589 nan 8.210 nan 0.000 0.431 164 Y N 4.926 125.244 120.300 0.030 0.000 2.482 164 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 164 Y C 0.243 176.153 175.900 0.017 0.000 1.091 164 Y CA -0.682 57.434 58.100 0.027 0.000 1.027 164 Y CB 1.988 40.465 38.460 0.027 0.000 1.306 164 Y HN 0.737 nan 8.280 nan 0.000 0.446 165 A N 4.174 126.577 122.820 -0.695 0.000 2.687 165 A HA 0.128 4.448 4.320 -0.000 0.000 0.299 165 A C 1.215 178.690 177.584 -0.181 0.000 1.497 165 A CA 1.569 53.326 52.037 -0.467 0.000 0.751 165 A CB -2.178 16.563 19.000 -0.431 0.000 1.048 165 A HN 2.553 nan 8.150 nan 0.000 0.464 166 A N -2.038 120.706 122.820 -0.127 0.000 2.860 166 A HA -0.142 4.178 4.320 -0.000 0.000 0.267 166 A C 0.081 177.644 177.584 -0.036 0.000 1.421 166 A CA 2.133 54.132 52.037 -0.064 0.000 0.831 166 A CB -1.920 17.043 19.000 -0.062 0.000 1.041 166 A HN 1.532 nan 8.150 nan 0.000 0.623 167 E N -1.177 119.015 120.200 -0.014 0.000 2.256 167 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 167 E C -0.506 176.105 176.600 0.018 0.000 0.877 167 E CA -0.825 55.578 56.400 0.003 0.000 0.757 167 E CB 1.573 31.287 29.700 0.024 0.000 1.183 167 E HN 0.457 nan 8.360 nan 0.000 0.418 168 I N 4.673 125.239 120.570 -0.008 0.000 2.363 168 I HA 0.030 4.200 4.170 -0.000 0.000 0.292 168 I C 0.929 177.044 176.117 -0.004 0.000 1.075 168 I CA 0.197 61.489 61.300 -0.013 0.000 1.333 168 I CB 0.472 38.439 38.000 -0.055 0.000 1.415 168 I HN 0.537 nan 8.210 nan 0.000 0.502 169 L N 6.012 127.254 121.223 0.031 0.000 2.463 169 L HA 0.393 4.733 4.340 -0.000 0.000 0.219 169 L C 1.081 177.977 176.870 0.044 0.000 1.088 169 L CA 0.097 54.959 54.840 0.037 0.000 0.849 169 L CB -0.113 41.990 42.059 0.073 0.000 1.012 169 L HN 0.822 nan 8.230 nan 0.000 0.468 170 G N -0.927 107.910 108.800 0.061 0.000 2.335 170 G HA2 0.410 4.369 3.960 -0.000 0.000 0.291 170 G HA3 0.410 4.369 3.960 -0.000 0.000 0.291 170 G C -1.972 172.993 174.900 0.110 0.000 1.261 170 G CA -0.439 44.736 45.100 0.124 0.000 0.871 170 G HN -0.320 nan 8.290 nan 0.000 0.491 171 V N 0.334 120.356 119.914 0.181 0.000 2.760 171 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 171 V C -0.958 175.223 176.094 0.144 0.000 1.077 171 V CA -0.608 61.774 62.300 0.135 0.000 0.910 171 V CB 1.721 33.630 31.823 0.145 0.000 1.008 171 V HN 0.894 nan 8.190 nan 0.000 0.424 172 I N 5.146 125.784 120.570 0.115 0.000 2.412 172 I HA 0.747 4.917 4.170 -0.000 0.000 0.296 172 I C -0.650 175.458 176.117 -0.015 0.000 0.987 172 I CA -0.071 61.267 61.300 0.064 0.000 1.180 172 I CB 1.735 39.792 38.000 0.096 0.000 1.340 172 I HN 0.377 nan 8.210 nan 0.000 0.455 173 V N 7.144 126.943 119.914 -0.191 0.000 2.656 173 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 173 V C -0.682 175.267 176.094 -0.242 0.000 1.051 173 V CA -0.778 61.318 62.300 -0.341 0.000 0.893 173 V CB 1.817 33.104 31.823 -0.893 0.000 0.999 173 V HN 0.484 nan 8.190 nan 0.000 0.426 174 V N 4.397 124.274 119.914 -0.061 0.000 2.448 174 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 174 V C 0.026 176.135 176.094 0.025 0.000 1.025 174 V CA -0.585 61.743 62.300 0.046 0.000 0.859 174 V CB 1.732 33.633 31.823 0.130 0.000 0.988 174 V HN 0.930 nan 8.190 nan 0.000 0.431 178 L N 1.557 122.772 121.223 -0.013 0.000 2.592 178 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 178 L C 1.779 178.670 176.870 0.035 0.000 1.127 178 L CA -0.031 54.811 54.840 0.004 0.000 0.884 178 L CB -0.191 41.856 42.059 -0.019 0.000 1.065 178 L HN 0.309 nan 8.230 nan 0.000 0.457 179 S N 1.165 116.886 115.700 0.035 0.000 2.359 179 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 179 S C 2.344 177.010 174.600 0.109 0.000 1.035 179 S CA 1.524 59.763 58.200 0.065 0.000 1.018 179 S CB -0.203 63.027 63.200 0.051 0.000 0.876 179 S HN 0.544 nan 8.310 nan 0.000 0.448 180 A N 1.369 124.250 122.820 0.102 0.000 1.908 180 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 180 A C 2.089 179.832 177.584 0.265 0.000 1.181 180 A CA 1.338 53.469 52.037 0.156 0.000 0.627 180 A CB -0.721 18.352 19.000 0.122 0.000 0.818 180 A HN 0.495 nan 8.150 nan 0.000 0.445 181 I N -0.742 119.936 120.570 0.180 0.000 2.163 181 I HA -0.234 3.935 4.170 -0.000 0.000 0.240 181 I C 2.542 178.891 176.117 0.387 0.000 1.081 181 I CA 1.618 63.054 61.300 0.227 0.000 1.353 181 I CB -0.522 37.500 38.000 0.036 0.000 1.054 181 I HN 0.433 nan 8.210 nan 0.000 0.407 182 E N 0.519 120.911 120.200 0.320 0.000 2.110 182 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 182 E C 2.028 178.835 176.600 0.344 0.000 0.988 182 E CA 1.044 57.688 56.400 0.405 0.000 0.804 182 E CB -0.118 29.746 29.700 0.273 0.000 0.745 182 E HN 0.571 nan 8.360 nan 0.000 0.458 183 Q N -0.312 119.631 119.800 0.239 0.000 2.488 183 Q HA -0.019 4.321 4.340 -0.000 0.000 0.211 183 Q C 1.962 178.036 176.000 0.123 0.000 0.967 183 Q CA 0.603 56.505 55.803 0.165 0.000 0.926 183 Q CB 0.223 29.031 28.738 0.116 0.000 0.992 183 Q HN 0.263 nan 8.270 nan 0.000 0.506 184 G N -0.004 108.889 108.800 0.154 0.000 2.572 184 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 184 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 184 G C -0.060 174.825 174.900 -0.026 0.000 1.133 184 G CA -0.540 44.452 45.100 -0.181 0.000 0.791 184 G HN 0.349 nan 8.290 nan 0.000 0.538 185 W N 1.913 123.140 121.300 -0.123 0.000 2.529 185 W HA 0.348 5.008 4.660 -0.001 0.000 0.319 185 W C -0.627 175.783 176.519 -0.181 0.000 1.362 185 W CA -0.304 56.804 57.345 -0.396 0.000 1.348 185 W CB 0.355 29.542 29.460 -0.454 0.000 1.403 185 W HN 0.089 nan 8.180 nan 0.000 0.519 186 Q N 5.544 124.959 119.800 -0.642 0.000 2.824 186 Q HA 0.110 4.450 4.340 -0.000 0.000 0.371 186 Q C -0.522 175.161 176.000 -0.528 0.000 1.071 186 Q CA -0.146 55.398 55.803 -0.431 0.000 1.064 186 Q CB 0.373 28.935 28.738 -0.293 0.000 1.332 186 Q HN 0.296 nan 8.270 nan 0.000 0.445 187 N N 0.614 118.971 118.700 -0.571 0.000 2.455 187 N HA 0.156 4.896 4.740 -0.000 0.000 0.285 187 N C -0.452 175.062 175.510 0.008 0.000 1.080 187 N CA -0.258 52.584 53.050 -0.346 0.000 0.932 187 N CB 1.447 39.601 38.487 -0.556 0.000 1.610 187 N HN 0.080 nan 8.380 nan 0.000 0.493 188 K N 0.871 121.293 120.400 0.036 0.000 2.334 188 K HA 0.188 4.508 4.320 -0.000 0.000 0.195 188 K C 1.307 177.984 176.600 0.128 0.000 1.045 188 K CA 0.290 56.653 56.287 0.127 0.000 1.004 188 K CB 0.382 32.925 32.500 0.072 0.000 0.837 188 K HN 0.360 nan 8.250 nan 0.000 0.510 189 S N 0.678 116.402 115.700 0.040 0.000 2.387 189 S HA 0.018 4.488 4.470 -0.000 0.000 0.226 189 S C 0.726 175.251 174.600 -0.125 0.000 1.026 189 S CA 0.686 58.875 58.200 -0.018 0.000 0.972 189 S CB 0.186 63.376 63.200 -0.018 0.000 0.814 189 S HN 0.068 nan 8.310 nan 0.000 0.477 190 S N 0.231 115.910 115.700 -0.036 0.000 2.536 190 S HA 0.691 5.161 4.470 -0.000 0.000 0.298 190 S C -1.328 173.366 174.600 0.156 0.000 1.083 190 S CA -0.706 57.448 58.200 -0.077 0.000 0.995 190 S CB 0.962 64.246 63.200 0.140 0.000 1.058 190 S HN 0.242 nan 8.310 nan 0.000 0.488 191 Y N 1.368 121.761 120.300 0.156 0.000 2.534 191 Y HA 0.725 5.274 4.550 -0.000 0.000 0.329 191 Y C -0.119 175.527 175.900 -0.423 0.000 1.154 191 Y CA -1.893 56.145 58.100 -0.102 0.000 1.192 191 Y CB 0.573 38.925 38.460 -0.181 0.000 1.275 191 Y HN 0.691 nan 8.280 nan 0.000 0.491 192 F N 0.443 119.898 119.950 -0.826 0.000 2.577 192 F HA 0.878 5.405 4.527 -0.000 0.000 0.318 192 F C -1.350 174.181 175.800 -0.448 0.000 1.065 192 F CA -1.530 55.900 58.000 -0.949 0.000 0.929 192 F CB 1.314 39.213 39.000 -1.834 0.000 1.237 192 F HN 0.350 nan 8.300 nan 0.000 0.468 193 V N 0.288 119.993 119.914 -0.348 0.000 2.962 193 V HA 0.979 5.099 4.120 -0.000 0.000 0.313 193 V C -0.937 175.215 176.094 0.096 0.000 1.099 193 V CA -0.873 61.250 62.300 -0.295 0.000 0.971 193 V CB 1.043 32.840 31.823 -0.045 0.000 1.028 193 V HN 1.490 nan 8.190 nan 0.000 0.430 194 A N 2.402 125.298 122.820 0.127 0.000 2.291 194 A HA 0.868 5.188 4.320 -0.000 0.000 0.311 194 A C 0.143 177.806 177.584 0.132 0.000 1.224 194 A CA -0.067 52.097 52.037 0.211 0.000 0.821 194 A CB 0.837 20.004 19.000 0.279 0.000 1.172 194 A HN 1.526 nan 8.150 nan 0.000 0.494 195 T N 0.033 114.665 114.554 0.130 0.000 2.888 195 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 195 T C -0.226 174.567 174.700 0.156 0.000 1.017 195 T CA -0.601 61.585 62.100 0.143 0.000 1.022 195 T CB 1.437 70.391 68.868 0.144 0.000 1.013 195 T HN 0.670 nan 8.240 nan 0.000 0.465 196 D N 0.745 121.280 120.400 0.226 0.000 2.478 196 D HA 0.221 4.861 4.640 -0.000 0.000 0.274 196 D C 0.492 176.915 176.300 0.205 0.000 1.234 196 D CA -0.711 53.464 54.000 0.293 0.000 1.069 196 D CB -0.016 41.089 40.800 0.508 0.000 1.113 196 D HN 0.374 nan 8.370 nan 0.000 0.571 197 D N -1.831 118.665 120.400 0.160 0.000 2.265 197 D HA -0.140 4.499 4.640 -0.000 0.000 0.208 197 D C 0.941 177.188 176.300 -0.088 0.000 0.977 197 D CA 1.087 55.093 54.000 0.010 0.000 0.871 197 D CB -0.058 40.699 40.800 -0.071 0.000 0.925 197 D HN 0.400 nan 8.370 nan 0.000 0.485 198 H N -0.046 119.108 119.070 0.139 0.000 2.517 198 H HA 0.130 4.686 4.556 -0.000 0.000 0.282 198 H C 0.484 175.868 175.328 0.093 0.000 1.023 198 H CA 0.280 56.394 56.048 0.111 0.000 1.169 198 H CB 0.614 30.455 29.762 0.132 0.000 1.454 198 H HN 0.034 nan 8.280 nan 0.000 0.556 199 Q N -0.843 119.065 119.800 0.180 0.000 2.503 199 Q HA -0.132 4.208 4.340 -0.000 0.000 0.267 199 Q C -0.071 176.009 176.000 0.133 0.000 1.030 199 Q CA 0.293 56.170 55.803 0.123 0.000 1.041 199 Q CB -2.494 26.272 28.738 0.048 0.000 1.406 199 Q HN 0.170 nan 8.270 nan 0.000 0.524 200 V N 0.909 120.940 119.914 0.195 0.000 2.583 200 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 200 V C 1.058 177.223 176.094 0.119 0.000 1.051 200 V CA -0.496 61.890 62.300 0.143 0.000 1.010 200 V CB 1.759 33.676 31.823 0.156 0.000 0.988 200 V HN 0.105 nan 8.190 nan 0.000 0.478 201 V N 6.512 126.459 119.914 0.055 0.000 2.415 201 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 201 V C -0.013 176.035 176.094 -0.077 0.000 1.042 201 V CA 0.222 62.530 62.300 0.013 0.000 1.000 201 V CB 0.124 31.946 31.823 -0.001 0.000 1.015 201 V HN 0.666 nan 8.190 nan 0.000 0.478 205 S N 1.313 116.362 115.700 -1.084 0.000 2.562 205 S HA 0.187 4.657 4.470 -0.000 0.000 0.221 205 S C 0.054 174.360 174.600 -0.491 0.000 0.975 205 S CA 0.057 57.980 58.200 -0.462 0.000 0.918 205 S CB -0.143 62.892 63.200 -0.275 0.000 0.772 205 S HN 0.580 nan 8.310 nan 0.000 0.531 206 Q N 1.465 120.831 119.800 -0.724 0.000 2.462 206 Q HA 0.372 4.712 4.340 -0.000 0.000 0.247 206 Q C -2.328 173.298 176.000 -0.623 0.000 1.044 206 Q CA -2.284 52.986 55.803 -0.888 0.000 0.803 206 Q CB 1.277 28.946 28.738 -1.782 0.000 1.190 206 Q HN 0.171 nan 8.270 nan 0.000 0.507 207 P HA -0.179 nan 4.420 nan 0.000 0.217 207 P C 0.998 178.162 177.300 -0.227 0.000 1.148 207 P CA 1.526 64.462 63.100 -0.274 0.000 0.828 207 P CB 0.342 31.932 31.700 -0.184 0.000 0.783 208 A N -1.633 121.016 122.820 -0.285 0.000 2.070 208 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 208 A C 1.513 179.008 177.584 -0.148 0.000 1.159 208 A CA 1.008 52.940 52.037 -0.175 0.000 0.656 208 A CB -1.491 17.400 19.000 -0.183 0.000 0.800 208 A HN 0.231 nan 8.150 nan 0.000 0.453 209 W N -0.106 120.954 121.300 -0.400 0.000 3.003 209 W HA 0.319 4.979 4.660 -0.000 0.000 0.257 209 W C 0.337 176.668 176.519 -0.314 0.000 1.308 209 W CA -0.894 56.153 57.345 -0.497 0.000 1.529 209 W CB -1.058 28.201 29.460 -0.334 0.000 1.115 209 W HN 0.082 nan 8.180 nan 0.000 0.659 210 L N 1.347 122.526 121.223 -0.072 0.000 2.514 210 L HA -0.100 4.240 4.340 -0.000 0.000 0.280 210 L C 0.754 177.616 176.870 -0.014 0.000 1.223 210 L CA 0.238 54.913 54.840 -0.275 0.000 0.864 210 L CB -0.344 41.421 42.059 -0.490 0.000 1.118 210 L HN -0.033 nan 8.230 nan 0.000 0.494 211 F N 0.169 120.160 119.950 0.067 0.000 3.034 211 F HA -0.256 4.271 4.527 -0.000 0.000 0.286 211 F C 0.401 176.219 175.800 0.030 0.000 0.804 211 F CA 0.450 58.434 58.000 -0.027 0.000 1.161 211 F CB -2.624 36.356 39.000 -0.034 0.000 1.317 211 F HN 0.548 nan 8.300 nan 0.000 0.453 212 H N -0.999 118.093 119.070 0.038 0.000 2.533 212 H HA 0.684 5.240 4.556 -0.000 0.000 0.343 212 H C 0.284 175.602 175.328 -0.016 0.000 1.160 212 H CA -0.847 55.206 56.048 0.008 0.000 1.218 212 H CB 1.336 31.078 29.762 -0.032 0.000 1.566 212 H HN 0.096 nan 8.280 nan 0.000 0.522 213 S N 0.362 116.109 115.700 0.078 0.000 2.585 213 S HA 0.183 4.653 4.470 -0.000 0.000 0.277 213 S C 1.085 175.686 174.600 0.002 0.000 1.241 213 S CA -0.783 57.444 58.200 0.045 0.000 1.041 213 S CB 1.273 64.490 63.200 0.029 0.000 0.987 213 S HN 0.350 nan 8.310 nan 0.000 0.512 214 V N 1.289 121.188 119.914 -0.026 0.000 2.343 214 V HA 0.073 4.193 4.120 -0.000 0.000 0.247 214 V C 1.376 177.393 176.094 -0.128 0.000 1.051 214 V CA 2.048 64.294 62.300 -0.091 0.000 1.036 214 V CB -1.173 30.483 31.823 -0.279 0.000 0.654 214 V HN 1.060 nan 8.190 nan 0.000 0.451 215 A N -1.075 121.667 122.820 -0.131 0.000 2.435 215 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 215 A C -1.053 176.492 177.584 -0.064 0.000 1.147 215 A CA -0.711 51.257 52.037 -0.115 0.000 0.775 215 A CB 0.722 19.633 19.000 -0.147 0.000 1.340 215 A HN 0.233 nan 8.150 nan 0.000 0.427 216 D N 0.511 120.878 120.400 -0.055 0.000 2.443 216 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 216 D C -0.343 175.947 176.300 -0.016 0.000 1.136 216 D CA 0.870 54.849 54.000 -0.036 0.000 0.879 216 D CB 0.441 41.222 40.800 -0.032 0.000 1.195 216 D HN 0.364 nan 8.370 nan 0.000 0.443 217 L N 0.952 122.170 121.223 -0.008 0.000 2.333 217 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 217 L C 0.739 177.610 176.870 0.001 0.000 1.010 217 L CA -0.907 53.938 54.840 0.008 0.000 0.818 217 L CB 1.795 43.860 42.059 0.009 0.000 1.306 217 L HN 0.392 nan 8.230 nan 0.000 0.430 218 S N 0.957 116.663 115.700 0.011 0.000 2.632 218 S HA 0.326 4.796 4.470 -0.000 0.000 0.267 218 S C -2.039 172.558 174.600 -0.004 0.000 1.276 218 S CA -1.013 57.190 58.200 0.005 0.000 0.998 218 S CB 1.259 64.468 63.200 0.015 0.000 0.953 218 S HN 0.400 nan 8.310 nan 0.000 0.547 219 P HA -0.013 nan 4.420 nan 0.000 0.218 219 P C 1.486 178.778 177.300 -0.013 0.000 1.148 219 P CA 1.779 64.872 63.100 -0.013 0.000 0.822 219 P CB -0.199 31.495 31.700 -0.011 0.000 0.784 220 A N -0.511 122.307 122.820 -0.003 0.000 1.930 220 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 220 A C 2.194 179.776 177.584 -0.004 0.000 1.175 220 A CA 1.472 53.510 52.037 0.002 0.000 0.627 220 A CB -1.127 17.883 19.000 0.016 0.000 0.815 220 A HN 0.195 nan 8.150 nan 0.000 0.443 221 Q N -0.443 119.355 119.800 -0.003 0.000 2.083 221 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 221 Q C 2.042 177.945 176.000 -0.162 0.000 0.969 221 Q CA 1.230 57.003 55.803 -0.050 0.000 0.838 221 Q CB -0.285 28.472 28.738 0.032 0.000 0.900 221 Q HN 0.655 nan 8.270 nan 0.000 0.436 222 L N 0.758 121.928 121.223 -0.088 0.000 2.046 222 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 222 L C 2.236 179.066 176.870 -0.068 0.000 1.077 222 L CA 1.134 55.927 54.840 -0.078 0.000 0.747 222 L CB -0.434 41.599 42.059 -0.043 0.000 0.896 222 L HN 0.305 nan 8.230 nan 0.000 0.432 223 N N 0.042 118.711 118.700 -0.051 0.000 2.120 223 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 223 N C 1.490 176.975 175.510 -0.041 0.000 1.024 223 N CA 1.544 54.571 53.050 -0.038 0.000 0.852 223 N CB -0.016 38.456 38.487 -0.025 0.000 1.003 223 N HN 0.181 nan 8.380 nan 0.000 0.424 224 D N 0.057 120.425 120.400 -0.053 0.000 2.117 224 D HA -0.102 4.537 4.640 -0.000 0.000 0.197 224 D C 1.973 178.238 176.300 -0.059 0.000 0.987 224 D CA 0.828 54.806 54.000 -0.036 0.000 0.829 224 D CB -0.208 40.592 40.800 -0.001 0.000 0.961 224 D HN 0.422 nan 8.370 nan 0.000 0.460 225 I N 0.448 120.933 120.570 -0.142 0.000 2.179 225 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 225 I C 2.493 178.608 176.117 -0.003 0.000 1.088 225 I CA 0.752 62.009 61.300 -0.071 0.000 1.357 225 I CB -0.065 37.905 38.000 -0.050 0.000 1.051 225 I HN -0.106 nan 8.210 nan 0.000 0.409 226 R N 0.987 121.480 120.500 -0.013 0.000 2.081 226 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 226 R C 2.247 178.534 176.300 -0.021 0.000 1.131 226 R CA 1.615 57.709 56.100 -0.009 0.000 0.960 226 R CB -0.427 29.860 30.300 -0.022 0.000 0.856 226 R HN 0.310 nan 8.270 nan 0.000 0.436 227 Q N -0.066 119.721 119.800 -0.021 0.000 2.119 227 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 227 Q C 2.043 178.043 176.000 -0.001 0.000 0.972 227 Q CA 1.772 57.562 55.803 -0.021 0.000 0.847 227 Q CB -0.428 28.302 28.738 -0.014 0.000 0.903 227 Q HN 0.560 nan 8.270 nan 0.000 0.433 228 S N 0.378 116.087 115.700 0.016 0.000 2.419 228 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 228 S C 0.982 175.627 174.600 0.076 0.000 1.016 228 S CA 0.764 58.992 58.200 0.046 0.000 0.974 228 S CB -0.018 63.199 63.200 0.028 0.000 0.786 228 S HN 0.271 nan 8.310 nan 0.000 0.492 229 Q N -0.205 119.616 119.800 0.035 0.000 2.439 229 Q HA -0.314 4.026 4.340 -0.000 0.000 0.247 229 Q C 1.020 177.079 176.000 0.097 0.000 0.899 229 Q CA 1.273 57.112 55.803 0.060 0.000 1.201 229 Q CB -1.972 26.779 28.738 0.022 0.000 1.608 229 Q HN 0.936 nan 8.270 nan 0.000 0.563 230 Q N -0.622 119.133 119.800 -0.075 0.000 2.170 230 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 230 Q C 0.382 176.124 176.000 -0.430 0.000 0.976 230 Q CA 1.606 57.214 55.803 -0.325 0.000 0.858 230 Q CB 0.156 28.470 28.738 -0.707 0.000 0.907 230 Q HN 0.551 nan 8.270 nan 0.000 0.433 231 Y N -0.145 120.231 120.300 0.127 0.000 2.734 231 Y HA 0.307 4.856 4.550 -0.000 0.000 0.278 231 Y C 0.438 176.328 175.900 -0.017 0.000 1.108 231 Y CA -0.592 57.551 58.100 0.071 0.000 1.211 231 Y CB -0.111 38.401 38.460 0.086 0.000 1.182 231 Y HN 0.016 nan 8.280 nan 0.000 0.547 232 L N -1.125 120.156 121.223 0.096 0.000 6.519 232 L HA -0.427 3.913 4.340 -0.000 0.000 0.053 232 L C 0.268 177.143 176.870 0.008 0.000 1.992 232 L CA 1.372 56.236 54.840 0.039 0.000 1.661 232 L CB -0.679 41.402 42.059 0.037 0.000 2.744 232 L HN 0.090 nan 8.230 nan 0.000 1.041 233 D N 0.558 120.947 120.400 -0.019 0.000 2.460 233 D HA 0.162 4.801 4.640 -0.000 0.000 0.229 233 D C -0.008 176.275 176.300 -0.028 0.000 1.170 233 D CA 0.249 54.233 54.000 -0.027 0.000 0.827 233 D CB 0.187 40.962 40.800 -0.041 0.000 0.973 233 D HN 0.288 nan 8.370 nan 0.000 0.496 234 S N 2.248 117.929 115.700 -0.032 0.000 2.546 234 S HA 0.020 4.490 4.470 -0.000 0.000 0.290 234 S C -0.910 173.673 174.600 -0.029 0.000 1.290 234 S CA -0.806 57.353 58.200 -0.067 0.000 1.069 234 S CB 1.187 64.297 63.200 -0.150 0.000 0.846 234 S HN 0.244 nan 8.310 nan 0.000 0.495 235 P HA -0.072 nan 4.420 nan 0.000 0.218 235 P C 0.146 177.415 177.300 -0.052 0.000 1.148 235 P CA 0.699 63.771 63.100 -0.046 0.000 0.822 235 P CB -0.334 31.332 31.700 -0.057 0.000 0.784 236 I N -1.192 119.340 120.570 -0.064 0.000 6.963 236 I HA -0.122 4.048 4.170 -0.000 0.000 0.126 236 I C -2.181 173.860 176.117 -0.126 0.000 1.830 236 I CA -0.750 60.507 61.300 -0.070 0.000 2.046 236 I CB -2.813 35.183 38.000 -0.006 0.000 3.568 236 I HN 0.170 nan 8.210 nan 0.000 0.172 237 P HA 0.271 nan 4.420 nan 0.000 0.274 237 P C 0.083 177.298 177.300 -0.142 0.000 1.256 237 P CA -0.168 62.798 63.100 -0.223 0.000 0.795 237 P CB 1.297 32.793 31.700 -0.341 0.000 1.038 238 S N -0.262 115.398 115.700 -0.066 0.000 2.509 238 S HA 0.322 4.792 4.470 -0.000 0.000 0.297 238 S C 1.153 175.717 174.600 -0.059 0.000 1.118 238 S CA -0.799 57.374 58.200 -0.045 0.000 1.074 238 S CB 0.114 63.278 63.200 -0.059 0.000 1.038 238 S HN 0.319 nan 8.310 nan 0.000 0.498 239 L N 3.674 124.816 121.223 -0.135 0.000 2.492 239 L HA 0.243 4.583 4.340 -0.000 0.000 0.223 239 L C 1.842 178.430 176.870 -0.471 0.000 1.132 239 L CA 0.538 55.151 54.840 -0.378 0.000 0.850 239 L CB -0.649 41.056 42.059 -0.591 0.000 0.966 239 L HN 1.063 nan 8.230 nan 0.000 0.454 240 G N -1.167 107.475 108.800 -0.263 0.000 2.160 240 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 240 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 240 G C -0.030 174.759 174.900 -0.185 0.000 1.008 240 G CA -0.357 44.621 45.100 -0.204 0.000 0.724 240 G HN 0.176 nan 8.290 nan 0.000 0.514 241 W N 0.213 121.390 121.300 -0.205 0.000 2.303 241 W HA 0.621 5.281 4.660 -0.000 0.000 0.334 241 W C 0.702 177.059 176.519 -0.270 0.000 1.197 241 W CA -0.310 56.902 57.345 -0.223 0.000 1.262 241 W CB 0.777 30.017 29.460 -0.366 0.000 1.153 241 W HN 0.214 nan 8.180 nan 0.000 0.596 242 Q N 0.690 120.551 119.800 0.102 0.000 2.356 242 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 242 Q C -0.103 175.875 176.000 -0.037 0.000 1.058 242 Q CA -0.525 55.269 55.803 -0.015 0.000 0.802 242 Q CB 2.711 31.471 28.738 0.037 0.000 1.303 242 Q HN 0.653 nan 8.270 nan 0.000 0.444 243 G N 1.079 109.823 108.800 -0.093 0.000 2.313 243 G HA2 0.046 4.006 3.960 -0.000 0.000 0.296 243 G HA3 0.046 4.006 3.960 -0.000 0.000 0.296 243 G C -1.956 172.946 174.900 0.003 0.000 1.356 243 G CA -0.820 44.286 45.100 0.010 0.000 0.833 243 G HN 0.505 nan 8.290 nan 0.000 0.552 244 D N 0.767 121.229 120.400 0.103 0.000 2.422 244 D HA 0.275 4.915 4.640 -0.000 0.000 0.227 244 D C 1.721 178.102 176.300 0.135 0.000 1.190 244 D CA -0.432 53.621 54.000 0.089 0.000 0.905 244 D CB 0.584 41.440 40.800 0.093 0.000 1.034 244 D HN 0.295 nan 8.370 nan 0.000 0.507 245 L N 2.337 123.602 121.223 0.070 0.000 2.456 245 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 245 L C 1.900 178.844 176.870 0.123 0.000 1.148 245 L CA 0.536 55.443 54.840 0.111 0.000 0.825 245 L CB -0.094 41.965 42.059 0.000 0.000 0.937 245 L HN 0.332 nan 8.230 nan 0.000 0.450 246 Q N 0.153 120.007 119.800 0.090 0.000 2.402 246 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 246 Q C 0.924 176.973 176.000 0.081 0.000 0.919 246 Q CA 0.309 56.158 55.803 0.077 0.000 0.923 246 Q CB 0.187 28.958 28.738 0.055 0.000 1.048 246 Q HN 0.386 nan 8.270 nan 0.000 0.515 247 A N 1.238 124.114 122.820 0.093 0.000 2.388 247 A HA 0.071 4.391 4.320 -0.000 0.000 0.257 247 A C 1.125 178.756 177.584 0.078 0.000 1.095 247 A CA -0.143 51.944 52.037 0.082 0.000 0.791 247 A CB 0.496 19.547 19.000 0.085 0.000 1.029 247 A HN 0.245 nan 8.150 nan 0.000 0.489 248 E N 1.207 121.444 120.200 0.061 0.000 2.110 248 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 248 E C 0.095 176.722 176.600 0.046 0.000 0.988 248 E CA 1.121 57.552 56.400 0.052 0.000 0.804 248 E CB 0.048 29.776 29.700 0.047 0.000 0.745 248 E HN 0.788 nan 8.360 nan 0.000 0.458 249 Q N 0.241 120.070 119.800 0.048 0.000 2.321 249 Q HA 0.430 4.770 4.340 -0.000 0.000 0.270 249 Q C -1.377 174.648 176.000 0.042 0.000 1.032 249 Q CA -0.518 55.309 55.803 0.040 0.000 0.784 249 Q CB 2.338 31.103 28.738 0.045 0.000 1.264 249 Q HN -0.042 nan 8.270 nan 0.000 0.448 250 S N 1.507 117.215 115.700 0.013 0.000 2.688 250 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 250 S C -1.878 172.720 174.600 -0.004 0.000 1.175 250 S CA -0.641 57.591 58.200 0.052 0.000 0.818 250 S CB 1.878 65.171 63.200 0.154 0.000 1.157 250 S HN 0.619 nan 8.310 nan 0.000 0.482 251 E N 0.646 120.897 120.200 0.085 0.000 2.210 251 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 251 E C -1.813 174.956 176.600 0.281 0.000 0.883 251 E CA -0.603 55.838 56.400 0.068 0.000 0.761 251 E CB 0.814 30.545 29.700 0.052 0.000 1.156 251 E HN 0.501 nan 8.360 nan 0.000 0.412 252 W N 3.333 124.580 121.300 -0.088 0.000 2.520 252 W HA 0.507 5.167 4.660 -0.000 0.000 0.323 252 W C 0.005 176.587 176.519 0.106 0.000 1.062 252 W CA -0.784 56.490 57.345 -0.118 0.000 1.215 252 W CB 1.257 30.354 29.460 -0.604 0.000 1.340 252 W HN 0.475 nan 8.180 nan 0.000 0.516 253 R N 1.705 122.478 120.500 0.455 0.000 2.808 253 R HA 0.580 4.920 4.340 -0.000 0.000 0.272 253 R C -0.582 175.966 176.300 0.414 0.000 0.995 253 R CA -1.238 55.115 56.100 0.422 0.000 0.917 253 R CB 2.920 33.361 30.300 0.236 0.000 1.217 253 R HN 0.246 nan 8.270 nan 0.000 0.471 254 K N 1.586 122.160 120.400 0.290 0.000 2.203 254 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 254 K C -1.687 174.984 176.600 0.119 0.000 0.944 254 K CA -1.806 54.570 56.287 0.147 0.000 0.829 254 K CB 1.972 34.516 32.500 0.072 0.000 1.125 254 K HN 0.350 nan 8.250 nan 0.000 0.430 255 P HA -0.129 nan 4.420 nan 0.000 0.220 255 P C -0.443 176.862 177.300 0.007 0.000 1.152 255 P CA 0.929 64.051 63.100 0.037 0.000 0.812 255 P CB 0.276 31.984 31.700 0.014 0.000 0.792 256 E N 0.749 120.944 120.200 -0.007 0.000 2.349 256 E HA 0.330 4.679 4.350 -0.000 0.000 0.265 256 E C -0.096 176.390 176.600 -0.191 0.000 1.064 256 E CA -1.014 55.305 56.400 -0.135 0.000 0.886 256 E CB 0.771 30.329 29.700 -0.236 0.000 1.036 256 E HN -0.239 nan 8.360 nan 0.000 0.413 257 K N 1.240 121.476 120.400 -0.274 0.000 2.205 257 K HA 0.246 4.566 4.320 -0.000 0.000 0.279 257 K C -1.527 174.795 176.600 -0.463 0.000 1.027 257 K CA 0.024 56.174 56.287 -0.229 0.000 0.932 257 K CB 0.611 32.997 32.500 -0.191 0.000 1.032 257 K HN 0.586 nan 8.250 nan 0.000 0.466 258 H N 1.086 120.076 119.070 -0.133 0.000 2.864 258 H HA 0.296 4.852 4.556 -0.000 0.000 0.354 258 H C -0.045 175.188 175.328 -0.159 0.000 1.208 258 H CA -0.530 55.418 56.048 -0.166 0.000 1.191 258 H CB 0.697 30.445 29.762 -0.023 0.000 1.889 258 H HN 0.673 nan 8.280 nan 0.000 0.574 259 W N 0.056 121.456 121.300 0.167 0.000 2.363 259 W HA 0.049 4.710 4.660 0.001 0.000 0.296 259 W C -0.021 176.554 176.519 0.094 0.000 1.212 259 W CA 0.621 58.024 57.345 0.098 0.000 1.260 259 W CB 0.176 29.685 29.460 0.081 0.000 1.131 259 W HN 0.152 nan 8.180 nan 0.000 0.530 260 L N -0.102 121.315 121.223 0.324 0.000 2.279 260 L HA 0.255 4.595 4.340 -0.000 0.000 0.262 260 L C 0.512 177.474 176.870 0.153 0.000 1.019 260 L CA -1.420 53.545 54.840 0.208 0.000 0.823 260 L CB 0.882 43.051 42.059 0.183 0.000 1.358 260 L HN -0.242 nan 8.230 nan 0.000 0.432 261 Q N 0.990 120.850 119.800 0.100 0.000 2.330 261 Q HA -0.065 4.275 4.340 -0.000 0.000 0.279 261 Q C -0.969 175.067 176.000 0.059 0.000 1.024 261 Q CA 0.642 56.485 55.803 0.065 0.000 0.900 261 Q CB 0.976 29.722 28.738 0.013 0.000 1.221 261 Q HN 0.543 nan 8.270 nan 0.000 0.396 262 D N 2.799 123.267 120.400 0.112 0.000 2.535 262 D HA 0.172 4.812 4.640 -0.000 0.000 0.229 262 D C -1.072 175.458 176.300 0.383 0.000 1.238 262 D CA -0.161 53.976 54.000 0.229 0.000 0.824 262 D CB 0.503 41.383 40.800 0.134 0.000 1.045 262 D HN 0.468 nan 8.370 nan 0.000 0.500 263 D N 0.119 120.608 120.400 0.149 0.000 2.264 263 D HA 0.245 4.885 4.640 -0.000 0.000 0.250 263 D C -0.511 175.764 176.300 -0.043 0.000 1.113 263 D CA 0.203 54.295 54.000 0.153 0.000 0.871 263 D CB 0.755 41.596 40.800 0.069 0.000 1.167 263 D HN 0.025 nan 8.370 nan 0.000 0.447 264 Y N 1.027 121.338 120.300 0.019 0.000 2.545 264 Y HA 0.411 4.961 4.550 -0.000 0.000 0.348 264 Y C -0.177 175.576 175.900 -0.246 0.000 1.002 264 Y CA -1.202 56.820 58.100 -0.129 0.000 1.039 264 Y CB 1.489 39.797 38.460 -0.253 0.000 1.271 264 Y HN 0.148 nan 8.280 nan 0.000 0.467 265 I N 3.703 124.212 120.570 -0.102 0.000 2.331 265 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 265 I C -0.633 175.403 176.117 -0.136 0.000 0.998 265 I CA -0.672 60.520 61.300 -0.180 0.000 1.267 265 I CB 0.860 38.699 38.000 -0.268 0.000 1.386 265 I HN 0.244 nan 8.210 nan 0.000 0.476 266 V N 5.737 125.473 119.914 -0.296 0.000 2.531 266 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 266 V C 0.052 175.999 176.094 -0.244 0.000 1.034 266 V CA -0.488 61.507 62.300 -0.507 0.000 0.865 266 V CB 2.044 33.089 31.823 -1.297 0.000 0.995 266 V HN 0.779 nan 8.190 nan 0.000 0.424 267 S N 2.684 118.281 115.700 -0.171 0.000 2.472 267 S HA 0.770 5.240 4.470 -0.000 0.000 0.303 267 S C -0.301 174.243 174.600 -0.095 0.000 1.099 267 S CA -0.546 57.633 58.200 -0.036 0.000 1.077 267 S CB 1.776 65.051 63.200 0.125 0.000 1.031 267 S HN 0.760 nan 8.310 nan 0.000 0.487 268 S N 1.574 117.263 115.700 -0.018 0.000 2.548 268 S HA 0.703 5.173 4.470 -0.000 0.000 0.286 268 S C -0.769 173.856 174.600 0.043 0.000 1.098 268 S CA -0.881 57.325 58.200 0.010 0.000 0.930 268 S CB 1.684 64.910 63.200 0.043 0.000 1.070 268 S HN 0.569 nan 8.310 nan 0.000 0.480 269 R N 1.950 122.484 120.500 0.056 0.000 2.507 269 R HA 0.496 4.836 4.340 -0.000 0.000 0.298 269 R C -3.262 173.077 176.300 0.064 0.000 1.087 269 R CA -1.681 54.456 56.100 0.061 0.000 0.917 269 R CB 0.923 31.264 30.300 0.068 0.000 1.173 269 R HN 0.304 nan 8.270 nan 0.000 0.472 270 P HA 0.198 nan 4.420 nan 0.000 0.274 270 P C -0.777 176.556 177.300 0.056 0.000 1.231 270 P CA -0.244 62.893 63.100 0.063 0.000 0.790 270 P CB 0.726 32.462 31.700 0.061 0.000 0.951 271 L N 3.827 125.085 121.223 0.058 0.000 2.488 271 L HA 0.280 4.620 4.340 -0.000 0.000 0.250 271 L C -1.810 175.102 176.870 0.070 0.000 1.280 271 L CA -1.631 53.240 54.840 0.051 0.000 0.929 271 L CB 1.644 43.723 42.059 0.033 0.000 1.200 271 L HN 0.208 nan 8.230 nan 0.000 0.495 272 P HA -0.217 nan 4.420 nan 0.000 0.217 272 P C 1.090 178.445 177.300 0.091 0.000 1.151 272 P CA 1.319 64.464 63.100 0.075 0.000 0.849 272 P CB 0.334 32.070 31.700 0.061 0.000 0.787 273 E N -1.275 118.978 120.200 0.090 0.000 2.338 273 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 273 E C 1.489 178.182 176.600 0.155 0.000 1.007 273 E CA 0.803 57.269 56.400 0.110 0.000 0.849 273 E CB -0.397 29.362 29.700 0.098 0.000 0.774 273 E HN 0.293 nan 8.360 nan 0.000 0.506 274 L N -0.821 120.495 121.223 0.155 0.000 2.664 274 L HA 0.355 4.695 4.340 -0.000 0.000 0.233 274 L C 0.877 177.914 176.870 0.277 0.000 1.113 274 L CA 0.215 55.192 54.840 0.227 0.000 0.896 274 L CB -0.842 41.296 42.059 0.133 0.000 1.163 274 L HN -0.016 nan 8.230 nan 0.000 0.497 275 A N 0.826 123.771 122.820 0.208 0.000 2.822 275 A HA -0.219 4.101 4.320 -0.000 0.000 0.287 275 A C 0.098 177.823 177.584 0.235 0.000 1.479 275 A CA 0.897 53.068 52.037 0.224 0.000 0.779 275 A CB -2.082 17.074 19.000 0.259 0.000 1.022 275 A HN 0.352 nan 8.150 nan 0.000 0.532 276 L N -1.662 119.639 121.223 0.130 0.000 2.376 276 L HA 0.754 5.094 4.340 -0.000 0.000 0.258 276 L C 0.099 177.014 176.870 0.076 0.000 1.013 276 L CA -0.742 54.135 54.840 0.062 0.000 0.822 276 L CB 2.633 44.657 42.059 -0.058 0.000 1.388 276 L HN 0.254 nan 8.230 nan 0.000 0.413 277 T N 2.447 117.054 114.554 0.088 0.000 2.812 277 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 277 T C -0.505 174.260 174.700 0.109 0.000 0.990 277 T CA -0.390 61.766 62.100 0.093 0.000 0.960 277 T CB 1.370 70.298 68.868 0.100 0.000 0.948 277 T HN 0.121 nan 8.240 nan 0.000 0.438 278 I N 3.733 124.368 120.570 0.108 0.000 2.396 278 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 278 I C 0.548 176.720 176.117 0.092 0.000 0.999 278 I CA -0.502 60.887 61.300 0.148 0.000 1.310 278 I CB 1.102 39.204 38.000 0.170 0.000 1.404 278 I HN 0.502 nan 8.210 nan 0.000 0.496 279 R N 3.956 124.489 120.500 0.055 0.000 2.686 279 R HA 0.677 5.017 4.340 -0.000 0.000 0.283 279 R C -1.157 175.027 176.300 -0.192 0.000 0.978 279 R CA -0.793 55.257 56.100 -0.083 0.000 0.897 279 R CB 3.070 33.304 30.300 -0.111 0.000 1.192 279 R HN 0.405 nan 8.270 nan 0.000 0.457 280 V N 4.429 124.160 119.914 -0.304 0.000 2.555 280 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 280 V C -1.522 174.249 176.094 -0.539 0.000 1.038 280 V CA -0.787 61.285 62.300 -0.379 0.000 0.887 280 V CB 1.562 33.198 31.823 -0.312 0.000 0.991 280 V HN 0.520 nan 8.190 nan 0.000 0.434 281 L N 5.782 126.780 121.223 -0.374 0.000 2.362 281 L HA 0.726 5.065 4.340 -0.000 0.000 0.275 281 L C -0.019 176.820 176.870 -0.052 0.000 0.998 281 L CA 0.233 54.878 54.840 -0.324 0.000 0.820 281 L CB 2.196 43.965 42.059 -0.483 0.000 1.270 281 L HN 0.671 nan 8.230 nan 0.000 0.415 282 S N 3.138 118.929 115.700 0.151 0.000 2.536 282 S HA 0.669 5.139 4.470 -0.000 0.000 0.287 282 S C -2.726 171.930 174.600 0.094 0.000 1.101 282 S CA -1.132 57.147 58.200 0.131 0.000 0.950 282 S CB 2.314 65.602 63.200 0.146 0.000 1.056 282 S HN 0.349 nan 8.310 nan 0.000 0.481 283 P HA 0.105 nan 4.420 nan 0.000 0.271 283 P C -0.954 176.208 177.300 -0.229 0.000 1.218 283 P CA -0.395 62.458 63.100 -0.411 0.000 0.780 283 P CB 0.517 32.011 31.700 -0.344 0.000 0.901 284 K N 3.419 123.667 120.400 -0.253 0.000 2.312 284 K HA 0.360 4.680 4.320 -0.000 0.000 0.287 284 K C -0.644 175.917 176.600 -0.066 0.000 1.062 284 K CA -0.411 55.743 56.287 -0.222 0.000 0.934 284 K CB -0.109 32.249 32.500 -0.236 0.000 1.027 284 K HN 0.439 nan 8.250 nan 0.000 0.478 285 I N 4.298 124.900 120.570 0.054 0.000 2.466 285 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 285 I C -0.287 175.936 176.117 0.176 0.000 1.026 285 I CA -0.646 60.708 61.300 0.090 0.000 1.078 285 I CB 2.018 40.057 38.000 0.065 0.000 1.249 285 I HN 0.663 nan 8.210 nan 0.000 0.429 286 E N 0.000 120.275 120.200 0.125 0.000 2.725 286 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 286 E CA 0.000 56.465 56.400 0.108 0.000 0.976 286 E CB 0.000 29.765 29.700 0.108 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440