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 1x1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXLLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 0.576 121.778 121.223 -0.034 0.000 3.288 2 L HA 0.318 4.659 4.340 0.000 0.000 0.293 2 L C 0.008 176.841 176.870 -0.062 0.000 1.294 2 L CA -0.271 54.536 54.840 -0.055 0.000 1.006 2 L CB 0.372 42.411 42.059 -0.033 0.000 1.407 2 L HN 0.527 nan 8.230 nan 0.000 0.592 3 K N 0.778 121.145 120.400 -0.054 0.000 2.448 3 K HA 0.312 4.633 4.320 0.000 0.000 0.278 3 K C 1.230 177.789 176.600 -0.068 0.000 1.009 3 K CA 0.804 57.063 56.287 -0.047 0.000 0.995 3 K CB 0.639 33.119 32.500 -0.034 0.000 0.917 3 K HN 0.326 nan 8.250 nan 0.000 0.481 4 G N 2.044 110.810 108.800 -0.056 0.000 2.176 4 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 4 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 4 G C -0.172 174.680 174.900 -0.081 0.000 0.979 4 G CA 0.085 45.146 45.100 -0.065 0.000 0.641 4 G HN 0.527 nan 8.290 nan 0.000 0.530 5 K N -0.272 120.079 120.400 -0.082 0.000 2.156 5 K HA 0.702 5.022 4.320 0.000 0.000 0.250 5 K C -0.393 176.189 176.600 -0.031 0.000 0.955 5 K CA -0.832 55.409 56.287 -0.078 0.000 0.855 5 K CB 2.741 35.175 32.500 -0.111 0.000 1.101 5 K HN 0.024 nan 8.250 nan 0.000 0.434 6 V N 1.535 121.444 119.914 -0.009 0.000 2.495 6 V HA 0.564 4.684 4.120 0.000 0.000 0.298 6 V C -0.693 175.411 176.094 0.017 0.000 1.031 6 V CA -0.818 61.481 62.300 -0.001 0.000 0.871 6 V CB 1.431 33.247 31.823 -0.011 0.000 0.988 6 V HN 0.897 nan 8.190 nan 0.000 0.432 7 A N 4.533 127.361 122.820 0.012 0.000 2.343 7 A HA 0.859 5.179 4.320 0.000 0.000 0.316 7 A C -0.939 176.651 177.584 0.010 0.000 1.104 7 A CA -0.552 51.496 52.037 0.018 0.000 0.768 7 A CB 1.691 20.702 19.000 0.019 0.000 1.213 7 A HN 0.635 nan 8.150 nan 0.000 0.456 8 V N 3.002 122.920 119.914 0.007 0.000 2.384 8 V HA 0.455 4.575 4.120 0.000 0.000 0.287 8 V C -0.484 175.612 176.094 0.004 0.000 1.020 8 V CA -0.407 61.893 62.300 0.000 0.000 0.850 8 V CB 1.478 33.294 31.823 -0.011 0.000 0.987 8 V HN 0.633 nan 8.190 nan 0.000 0.436 9 V N 4.307 124.225 119.914 0.008 0.000 2.376 9 V HA 0.386 4.506 4.120 0.000 0.000 0.287 9 V C 0.465 176.562 176.094 0.004 0.000 1.015 9 V CA -0.582 61.724 62.300 0.009 0.000 0.834 9 V CB 1.923 33.757 31.823 0.017 0.000 1.001 9 V HN 0.998 nan 8.190 nan 0.000 0.428 10 T N 0.967 115.515 114.554 -0.010 0.000 2.913 10 T HA 0.500 4.850 4.350 0.000 0.000 0.297 10 T C 1.059 175.745 174.700 -0.023 0.000 1.029 10 T CA 0.431 62.514 62.100 -0.027 0.000 1.104 10 T CB 1.281 70.122 68.868 -0.044 0.000 0.964 10 T HN 1.972 nan 8.240 nan 0.000 0.532 11 G N 1.867 110.644 108.800 -0.039 0.000 2.338 11 G HA2 -0.238 3.722 3.960 0.000 0.000 0.296 11 G HA3 -0.238 3.722 3.960 0.000 0.000 0.296 11 G C 0.438 175.344 174.900 0.010 0.000 1.040 11 G CA 0.254 45.335 45.100 -0.033 0.000 1.004 11 G HN 1.661 nan 8.290 nan 0.000 0.509 12 S N -1.499 114.222 115.700 0.035 0.000 2.575 12 S HA 0.258 4.728 4.470 0.000 0.000 0.237 12 S C 1.726 176.358 174.600 0.054 0.000 0.975 12 S CA 0.826 59.053 58.200 0.045 0.000 0.960 12 S CB 0.423 63.652 63.200 0.049 0.000 0.822 12 S HN 1.068 nan 8.310 nan 0.000 0.472 13 T N -0.512 114.077 114.554 0.058 0.000 3.113 13 T HA 0.294 4.644 4.350 0.000 0.000 0.256 13 T C 0.762 175.477 174.700 0.025 0.000 1.131 13 T CA 0.470 62.592 62.100 0.037 0.000 1.074 13 T CB -0.423 68.475 68.868 0.050 0.000 0.944 13 T HN 0.679 nan 8.240 nan 0.000 0.516 14 S N -1.622 114.097 115.700 0.032 0.000 2.656 14 S HA 0.619 5.089 4.470 0.000 0.000 0.265 14 S C 0.546 175.166 174.600 0.033 0.000 1.132 14 S CA -0.406 57.811 58.200 0.029 0.000 0.819 14 S CB 0.895 64.115 63.200 0.032 0.000 1.119 14 S HN 1.258 nan 8.310 nan 0.000 0.476 15 G N 1.211 110.030 108.800 0.031 0.000 2.614 15 G HA2 -0.294 3.667 3.960 0.000 0.000 0.303 15 G HA3 -0.294 3.667 3.960 0.000 0.000 0.303 15 G C 0.784 175.708 174.900 0.040 0.000 1.270 15 G CA 0.595 45.717 45.100 0.037 0.000 0.988 15 G HN 1.360 nan 8.290 nan 0.000 0.551 16 I N 1.523 122.122 120.570 0.048 0.000 2.163 16 I HA -0.127 4.044 4.170 0.000 0.000 0.243 16 I C 3.139 179.278 176.117 0.037 0.000 1.085 16 I CA 1.987 63.316 61.300 0.047 0.000 1.347 16 I CB -0.842 37.190 38.000 0.054 0.000 1.044 16 I HN 0.645 nan 8.210 nan 0.000 0.408 17 G N 1.034 109.854 108.800 0.033 0.000 2.440 17 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 17 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 17 G C 1.641 176.558 174.900 0.030 0.000 1.154 17 G CA 0.712 45.828 45.100 0.028 0.000 0.767 17 G HN 0.264 nan 8.290 nan 0.000 0.552 18 L N 1.632 122.874 121.223 0.032 0.000 2.093 18 L HA 0.176 4.516 4.340 0.000 0.000 0.208 18 L C 2.768 179.656 176.870 0.031 0.000 1.085 18 L CA 2.223 57.082 54.840 0.033 0.000 0.755 18 L CB -1.020 41.057 42.059 0.030 0.000 0.904 18 L HN 0.160 nan 8.230 nan 0.000 0.435 19 G N -0.302 108.517 108.800 0.031 0.000 2.418 19 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 19 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 19 G C 1.638 176.552 174.900 0.023 0.000 1.158 19 G CA 1.154 46.272 45.100 0.030 0.000 0.771 19 G HN 0.473 nan 8.290 nan 0.000 0.545 20 I N 1.185 121.769 120.570 0.023 0.000 2.252 20 I HA -0.106 4.064 4.170 0.000 0.000 0.245 20 I C 3.279 179.401 176.117 0.007 0.000 1.102 20 I CA 0.863 62.174 61.300 0.018 0.000 1.385 20 I CB -0.205 37.807 38.000 0.020 0.000 1.064 20 I HN 0.237 nan 8.210 nan 0.000 0.414 21 A N 0.424 123.251 122.820 0.012 0.000 1.933 21 A HA -0.201 4.119 4.320 0.000 0.000 0.218 21 A C 2.375 179.950 177.584 -0.014 0.000 1.175 21 A CA 2.431 54.473 52.037 0.008 0.000 0.628 21 A CB -1.058 17.957 19.000 0.026 0.000 0.814 21 A HN 0.375 nan 8.150 nan 0.000 0.444 22 T N 0.247 114.797 114.554 -0.006 0.000 2.708 22 T HA -0.017 4.333 4.350 0.000 0.000 0.266 22 T C 2.246 176.873 174.700 -0.122 0.000 1.037 22 T CA 1.614 63.697 62.100 -0.029 0.000 1.146 22 T CB -0.462 68.427 68.868 0.034 0.000 0.865 22 T HN 0.601 nan 8.240 nan 0.000 0.435 23 A N 1.139 123.921 122.820 -0.062 0.000 1.902 23 A HA 0.014 4.334 4.320 0.000 0.000 0.217 23 A C 2.301 179.832 177.584 -0.089 0.000 1.181 23 A CA 1.205 53.203 52.037 -0.064 0.000 0.623 23 A CB -0.823 18.170 19.000 -0.012 0.000 0.818 23 A HN 0.477 nan 8.150 nan 0.000 0.443 24 L N -0.948 120.235 121.223 -0.067 0.000 2.093 24 L HA -0.152 4.188 4.340 0.000 0.000 0.208 24 L C 3.078 179.888 176.870 -0.101 0.000 1.085 24 L CA 0.929 55.735 54.840 -0.056 0.000 0.755 24 L CB -0.530 41.515 42.059 -0.023 0.000 0.904 24 L HN 0.434 nan 8.230 nan 0.000 0.435 25 A N 0.173 122.897 122.820 -0.159 0.000 1.933 25 A HA -0.149 4.172 4.320 0.000 0.000 0.218 25 A C 2.480 179.844 177.584 -0.366 0.000 1.175 25 A CA 1.604 53.514 52.037 -0.211 0.000 0.628 25 A CB -0.638 18.244 19.000 -0.196 0.000 0.814 25 A HN 0.388 nan 8.150 nan 0.000 0.444 26 A N -1.392 121.090 122.820 -0.562 0.000 2.121 26 A HA -0.096 4.224 4.320 0.000 0.000 0.218 26 A C 1.865 179.376 177.584 -0.121 0.000 1.154 26 A CA 1.324 53.116 52.037 -0.408 0.000 0.679 26 A CB -0.245 18.585 19.000 -0.283 0.000 0.795 26 A HN 0.471 nan 8.150 nan 0.000 0.458 27 Q N -1.499 118.241 119.800 -0.101 0.000 2.360 27 Q HA 0.184 4.524 4.340 0.000 0.000 0.202 27 Q C 1.147 177.129 176.000 -0.031 0.000 0.915 27 Q CA 0.743 56.521 55.803 -0.042 0.000 0.943 27 Q CB 0.322 29.043 28.738 -0.029 0.000 1.064 27 Q HN 0.950 nan 8.270 nan 0.000 0.511 28 G N 0.387 109.167 108.800 -0.035 0.000 2.157 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.239 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.239 28 G C 0.265 175.154 174.900 -0.018 0.000 0.982 28 G CA 0.080 45.172 45.100 -0.013 0.000 0.650 28 G HN 0.540 nan 8.290 nan 0.000 0.527 29 A N 0.167 122.971 122.820 -0.027 0.000 2.327 29 A HA 0.605 4.925 4.320 0.000 0.000 0.283 29 A C 0.208 177.786 177.584 -0.010 0.000 1.127 29 A CA -0.174 51.850 52.037 -0.021 0.000 0.810 29 A CB 0.510 19.499 19.000 -0.019 0.000 1.066 29 A HN 0.211 nan 8.150 nan 0.000 0.492 30 D N 0.819 121.216 120.400 -0.006 0.000 2.362 30 D HA 0.391 5.031 4.640 0.000 0.000 0.242 30 D C -0.027 176.277 176.300 0.007 0.000 1.132 30 D CA 0.529 54.532 54.000 0.004 0.000 0.907 30 D CB 0.834 41.634 40.800 -0.000 0.000 1.195 30 D HN 0.226 nan 8.370 nan 0.000 0.429 31 I N 1.060 121.640 120.570 0.017 0.000 2.608 31 I HA 0.262 4.432 4.170 0.000 0.000 0.295 31 I C -0.276 175.859 176.117 0.029 0.000 1.049 31 I CA -0.886 60.427 61.300 0.022 0.000 1.063 31 I CB 1.843 39.860 38.000 0.030 0.000 1.248 31 I HN -0.017 nan 8.210 nan 0.000 0.424 32 V N 6.216 126.145 119.914 0.025 0.000 2.326 32 V HA 0.411 4.531 4.120 0.000 0.000 0.281 32 V C 0.265 176.386 176.094 0.044 0.000 1.015 32 V CA -0.505 61.810 62.300 0.025 0.000 0.823 32 V CB 1.656 33.476 31.823 -0.005 0.000 1.009 32 V HN 0.459 nan 8.190 nan 0.000 0.436 33 L N 4.592 125.874 121.223 0.099 0.000 2.439 33 L HA 0.613 4.953 4.340 0.000 0.000 0.261 33 L C 0.334 177.305 176.870 0.169 0.000 1.153 33 L CA -0.062 54.873 54.840 0.158 0.000 0.808 33 L CB 0.980 43.178 42.059 0.232 0.000 1.126 33 L HN 0.734 nan 8.230 nan 0.000 0.460 34 N N 0.080 118.887 118.700 0.178 0.000 2.745 34 N HA 0.594 5.335 4.740 0.000 0.000 0.256 34 N C -1.061 174.543 175.510 0.157 0.000 1.268 34 N CA 0.292 53.399 53.050 0.095 0.000 0.887 34 N CB 2.609 41.075 38.487 -0.037 0.000 1.575 34 N HN 0.776 nan 8.380 nan 0.000 0.496 35 G N 0.755 109.642 108.800 0.144 0.000 2.347 35 G HA2 0.120 4.081 3.960 0.000 0.000 0.477 35 G HA3 0.120 4.081 3.960 0.000 0.000 0.477 35 G C -1.580 173.478 174.900 0.263 0.000 1.349 35 G CA -0.961 44.163 45.100 0.040 0.000 1.000 35 G HN 0.397 nan 8.290 nan 0.000 0.605 36 F N 0.520 120.545 119.950 0.126 0.000 2.368 36 F HA 0.688 5.215 4.527 0.000 0.000 0.315 36 F C 1.314 177.156 175.800 0.069 0.000 1.145 36 F CA 0.473 58.536 58.000 0.104 0.000 1.095 36 F CB 1.838 40.879 39.000 0.068 0.000 1.286 36 F HN 1.344 nan 8.300 nan 0.000 0.530 37 G N 0.985 109.936 108.800 0.252 0.000 2.357 37 G HA2 -0.019 3.941 3.960 0.000 0.000 0.289 37 G HA3 -0.019 3.941 3.960 0.000 0.000 0.289 37 G C -2.263 172.663 174.900 0.044 0.000 1.302 37 G CA -1.197 43.968 45.100 0.108 0.000 0.936 37 G HN 0.648 nan 8.290 nan 0.000 0.513 38 D N 0.401 120.803 120.400 0.003 0.000 2.371 38 D HA 0.561 5.201 4.640 0.000 0.000 0.256 38 D C 1.479 177.749 176.300 -0.050 0.000 1.193 38 D CA 0.978 54.968 54.000 -0.016 0.000 0.881 38 D CB 1.271 42.060 40.800 -0.018 0.000 1.143 38 D HN 0.847 nan 8.370 nan 0.000 0.473 39 A N 4.140 126.941 122.820 -0.032 0.000 1.892 39 A HA -0.166 4.154 4.320 0.000 0.000 0.218 39 A C 2.168 179.712 177.584 -0.066 0.000 1.188 39 A CA 1.999 54.008 52.037 -0.047 0.000 0.631 39 A CB -0.999 18.007 19.000 0.009 0.000 0.822 39 A HN 0.704 nan 8.150 nan 0.000 0.447 40 A N -0.765 122.031 122.820 -0.040 0.000 1.877 40 A HA -0.143 4.177 4.320 0.000 0.000 0.216 40 A C 1.960 179.514 177.584 -0.051 0.000 1.186 40 A CA 1.742 53.757 52.037 -0.036 0.000 0.620 40 A CB -0.422 18.565 19.000 -0.022 0.000 0.822 40 A HN 0.452 nan 8.150 nan 0.000 0.443 41 E N -0.152 120.015 120.200 -0.054 0.000 2.152 41 E HA -0.071 4.279 4.350 0.000 0.000 0.192 41 E C 1.938 178.485 176.600 -0.089 0.000 0.983 41 E CA 0.702 57.068 56.400 -0.056 0.000 0.818 41 E CB -0.343 29.332 29.700 -0.041 0.000 0.758 41 E HN 0.733 nan 8.360 nan 0.000 0.467 42 I N 0.989 121.471 120.570 -0.148 0.000 2.252 42 I HA -0.257 3.913 4.170 0.000 0.000 0.245 42 I C 2.487 178.476 176.117 -0.213 0.000 1.102 42 I CA 1.100 62.247 61.300 -0.254 0.000 1.385 42 I CB -0.105 37.578 38.000 -0.528 0.000 1.064 42 I HN 0.035 nan 8.210 nan 0.000 0.414 43 E N 1.741 121.847 120.200 -0.156 0.000 2.110 43 E HA -0.278 4.072 4.350 0.000 0.000 0.193 43 E C 2.067 178.637 176.600 -0.049 0.000 0.988 43 E CA 1.606 57.959 56.400 -0.080 0.000 0.804 43 E CB -0.175 29.500 29.700 -0.042 0.000 0.745 43 E HN 0.292 nan 8.360 nan 0.000 0.458 44 K N -0.317 120.053 120.400 -0.049 0.000 2.057 44 K HA -0.095 4.225 4.320 0.000 0.000 0.207 44 K C 1.969 178.552 176.600 -0.027 0.000 1.049 44 K CA 1.433 57.701 56.287 -0.032 0.000 0.931 44 K CB -0.064 32.418 32.500 -0.029 0.000 0.714 44 K HN 0.092 nan 8.250 nan 0.000 0.440 45 V N 1.542 121.433 119.914 -0.039 0.000 2.295 45 V HA -0.230 3.890 4.120 0.000 0.000 0.246 45 V C 2.606 178.697 176.094 -0.006 0.000 1.049 45 V CA 2.017 64.304 62.300 -0.023 0.000 1.024 45 V CB -0.608 31.194 31.823 -0.035 0.000 0.648 45 V HN 0.417 nan 8.190 nan 0.000 0.447 46 R N 0.303 120.793 120.500 -0.016 0.000 2.080 46 R HA -0.194 4.147 4.340 0.000 0.000 0.236 46 R C 2.324 178.638 176.300 0.023 0.000 1.137 46 R CA 1.937 58.047 56.100 0.017 0.000 0.943 46 R CB -0.545 29.770 30.300 0.026 0.000 0.846 46 R HN 0.470 nan 8.270 nan 0.000 0.431 47 A N 0.182 123.007 122.820 0.009 0.000 1.933 47 A HA -0.082 4.238 4.320 0.000 0.000 0.218 47 A C 2.345 179.931 177.584 0.002 0.000 1.175 47 A CA 1.773 53.815 52.037 0.008 0.000 0.628 47 A CB -1.131 17.869 19.000 0.000 0.000 0.814 47 A HN 0.621 nan 8.150 nan 0.000 0.444 48 G N -0.174 108.624 108.800 -0.003 0.000 2.421 48 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 48 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 48 G C 1.563 176.455 174.900 -0.014 0.000 1.171 48 G CA 1.013 46.104 45.100 -0.014 0.000 0.775 48 G HN 0.427 nan 8.290 nan 0.000 0.543 49 L N 0.671 121.913 121.223 0.032 0.000 2.046 49 L HA -0.087 4.253 4.340 0.000 0.000 0.208 49 L C 3.436 180.368 176.870 0.103 0.000 1.077 49 L CA 1.062 55.967 54.840 0.107 0.000 0.747 49 L CB -0.408 41.734 42.059 0.139 0.000 0.896 49 L HN 0.322 nan 8.230 nan 0.000 0.432 50 A N -0.088 122.768 122.820 0.061 0.000 1.902 50 A HA -0.177 4.143 4.320 0.000 0.000 0.217 50 A C 2.494 180.091 177.584 0.021 0.000 1.181 50 A CA 1.843 53.910 52.037 0.051 0.000 0.623 50 A CB -0.684 18.338 19.000 0.037 0.000 0.818 50 A HN 0.416 nan 8.150 nan 0.000 0.443 51 A N -1.076 121.738 122.820 -0.009 0.000 1.897 51 A HA -0.157 4.163 4.320 0.000 0.000 0.215 51 A C 2.195 179.733 177.584 -0.077 0.000 1.181 51 A CA 1.658 53.676 52.037 -0.032 0.000 0.620 51 A CB -0.548 18.433 19.000 -0.032 0.000 0.821 51 A HN 0.637 nan 8.150 nan 0.000 0.443 52 Q N -1.327 118.380 119.800 -0.156 0.000 2.167 52 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 52 Q C 1.105 176.849 176.000 -0.427 0.000 0.970 52 Q CA 1.460 57.067 55.803 -0.328 0.000 0.855 52 Q CB -0.054 28.388 28.738 -0.493 0.000 0.911 52 Q HN 0.815 nan 8.270 nan 0.000 0.438 53 H N -2.055 117.019 119.070 0.006 0.000 2.755 53 H HA 0.232 4.788 4.556 0.000 0.000 0.273 53 H C 0.695 176.026 175.328 0.004 0.000 1.055 53 H CA 0.610 56.661 56.048 0.006 0.000 1.191 53 H CB 1.074 30.841 29.762 0.008 0.000 1.536 53 H HN 0.410 nan 8.280 nan 0.000 0.529 54 G N 2.046 110.888 108.800 0.070 0.000 2.323 54 G HA2 -0.241 3.719 3.960 0.000 0.000 0.292 54 G HA3 -0.241 3.719 3.960 0.000 0.000 0.292 54 G C 0.373 175.305 174.900 0.053 0.000 1.040 54 G CA 0.701 45.829 45.100 0.046 0.000 0.942 54 G HN 0.457 nan 8.290 nan 0.000 0.506 55 V N -4.157 115.797 119.914 0.066 0.000 3.141 55 V HA 0.859 4.979 4.120 0.000 0.000 0.312 55 V C 0.253 176.371 176.094 0.041 0.000 1.157 55 V CA -1.474 60.855 62.300 0.049 0.000 1.041 55 V CB 1.974 33.829 31.823 0.053 0.000 1.071 55 V HN 0.432 nan 8.190 nan 0.000 0.441 56 K N 1.230 121.647 120.400 0.028 0.000 2.297 56 K HA 0.670 4.990 4.320 0.000 0.000 0.286 56 K C -1.374 175.246 176.600 0.033 0.000 1.053 56 K CA -0.366 55.936 56.287 0.026 0.000 0.940 56 K CB 1.297 33.806 32.500 0.015 0.000 1.019 56 K HN 0.702 nan 8.250 nan 0.000 0.475 57 V N 6.495 126.434 119.914 0.040 0.000 2.525 57 V HA 0.402 4.523 4.120 0.000 0.000 0.299 57 V C -0.424 175.706 176.094 0.060 0.000 1.034 57 V CA -0.863 61.468 62.300 0.051 0.000 0.863 57 V CB 1.379 33.239 31.823 0.062 0.000 0.999 57 V HN 0.732 nan 8.190 nan 0.000 0.423 58 L N 3.831 125.093 121.223 0.065 0.000 2.303 58 L HA 0.675 5.016 4.340 0.000 0.000 0.266 58 L C -1.308 175.647 176.870 0.141 0.000 1.011 58 L CA -0.999 53.889 54.840 0.080 0.000 0.818 58 L CB 2.189 44.270 42.059 0.037 0.000 1.326 58 L HN 0.669 nan 8.230 nan 0.000 0.435 59 Y N 0.758 121.065 120.300 0.011 0.000 2.373 59 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 59 Y C -1.430 174.479 175.900 0.016 0.000 0.979 59 Y CA -1.029 57.080 58.100 0.015 0.000 1.080 59 Y CB 1.623 40.096 38.460 0.022 0.000 1.190 59 Y HN 0.441 nan 8.280 nan 0.000 0.446 60 D N 3.738 123.696 120.400 -0.738 0.000 2.505 60 D HA 0.292 4.933 4.640 0.000 0.000 0.250 60 D C 0.179 175.979 176.300 -0.834 0.000 1.164 60 D CA -0.309 53.312 54.000 -0.631 0.000 0.870 60 D CB 1.582 42.217 40.800 -0.274 0.000 1.160 60 D HN 0.930 nan 8.370 nan 0.000 0.549 61 G N 2.439 110.757 108.800 -0.803 0.000 3.424 61 G HA2 0.360 4.321 3.960 0.000 0.000 0.263 61 G HA3 0.360 4.321 3.960 0.000 0.000 0.263 61 G C 0.691 175.575 174.900 -0.025 0.000 1.310 61 G CA 0.036 44.951 45.100 -0.308 0.000 1.089 61 G HN 0.623 nan 8.290 nan 0.000 0.534 62 A N 0.574 123.337 122.820 -0.095 0.000 2.565 62 A HA 0.249 4.569 4.320 0.000 0.000 0.237 62 A C 0.318 177.921 177.584 0.032 0.000 1.053 62 A CA -0.055 51.967 52.037 -0.025 0.000 0.755 62 A CB 0.341 19.300 19.000 -0.067 0.000 0.980 62 A HN 0.263 nan 8.150 nan 0.000 0.506 63 D N 2.762 123.230 120.400 0.113 0.000 2.374 63 D HA 0.206 4.846 4.640 0.000 0.000 0.240 63 D C 0.805 177.121 176.300 0.026 0.000 1.229 63 D CA -0.121 53.986 54.000 0.178 0.000 0.895 63 D CB 0.183 41.155 40.800 0.287 0.000 1.046 63 D HN 0.453 nan 8.370 nan 0.000 0.498 64 L N 2.781 123.962 121.223 -0.070 0.000 2.700 64 L HA -0.080 4.260 4.340 0.000 0.000 0.240 64 L C 2.043 178.891 176.870 -0.036 0.000 1.162 64 L CA 0.337 55.136 54.840 -0.068 0.000 0.874 64 L CB -0.527 41.472 42.059 -0.100 0.000 1.001 64 L HN 0.339 nan 8.230 nan 0.000 0.447 65 S N -1.797 113.904 115.700 0.001 0.000 2.527 65 S HA 0.038 4.508 4.470 0.000 0.000 0.222 65 S C 0.781 175.382 174.600 0.002 0.000 0.985 65 S CA 0.092 58.304 58.200 0.020 0.000 0.921 65 S CB 0.026 63.263 63.200 0.062 0.000 0.772 65 S HN 0.142 nan 8.310 nan 0.000 0.529 66 K N 1.536 121.920 120.400 -0.026 0.000 2.307 66 K HA 0.465 4.786 4.320 0.000 0.000 0.263 66 K C 1.244 177.735 176.600 -0.182 0.000 0.973 66 K CA -0.134 56.110 56.287 -0.072 0.000 0.846 66 K CB 1.105 33.580 32.500 -0.042 0.000 1.100 66 K HN 0.151 nan 8.250 nan 0.000 0.438 67 G N 2.613 111.201 108.800 -0.354 0.000 2.469 67 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 67 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 67 G C 1.043 175.634 174.900 -0.515 0.000 1.150 67 G CA 0.673 45.238 45.100 -0.891 0.000 0.763 67 G HN 0.518 nan 8.290 nan 0.000 0.561 68 E N 0.709 120.739 120.200 -0.283 0.000 2.204 68 E HA -0.008 4.343 4.350 0.000 0.000 0.194 68 E C 2.832 179.363 176.600 -0.115 0.000 0.989 68 E CA 0.908 57.214 56.400 -0.157 0.000 0.824 68 E CB -0.414 29.229 29.700 -0.094 0.000 0.756 68 E HN 0.408 nan 8.360 nan 0.000 0.477 69 A N 0.705 123.459 122.820 -0.110 0.000 1.929 69 A HA -0.083 4.238 4.320 0.000 0.000 0.216 69 A C 2.548 180.085 177.584 -0.078 0.000 1.176 69 A CA 1.014 53.007 52.037 -0.073 0.000 0.628 69 A CB -0.393 18.579 19.000 -0.047 0.000 0.816 69 A HN 0.129 nan 8.150 nan 0.000 0.444 70 V N 0.022 119.876 119.914 -0.100 0.000 2.307 70 V HA -0.249 3.871 4.120 0.000 0.000 0.245 70 V C 2.586 178.644 176.094 -0.061 0.000 1.045 70 V CA 2.199 64.455 62.300 -0.074 0.000 1.024 70 V CB -0.844 30.947 31.823 -0.054 0.000 0.651 70 V HN 0.512 nan 8.190 nan 0.000 0.449 71 R N 0.371 120.826 120.500 -0.074 0.000 2.096 71 R HA -0.085 4.256 4.340 0.000 0.000 0.235 71 R C 2.470 178.749 176.300 -0.036 0.000 1.127 71 R CA 1.420 57.491 56.100 -0.048 0.000 0.968 71 R CB -0.813 29.454 30.300 -0.055 0.000 0.861 71 R HN 0.591 nan 8.270 nan 0.000 0.440 72 G N 1.247 110.019 108.800 -0.047 0.000 2.422 72 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 72 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 72 G C 1.332 176.206 174.900 -0.045 0.000 1.146 72 G CA 0.401 45.477 45.100 -0.040 0.000 0.769 72 G HN 0.196 nan 8.290 nan 0.000 0.547 73 L N 0.936 122.126 121.223 -0.054 0.000 2.012 73 L HA -0.058 4.282 4.340 0.000 0.000 0.210 73 L C 2.839 179.677 176.870 -0.054 0.000 1.073 73 L CA 1.687 56.489 54.840 -0.062 0.000 0.748 73 L CB -0.622 41.397 42.059 -0.067 0.000 0.891 73 L HN 0.078 nan 8.230 nan 0.000 0.431 74 V N -0.012 119.878 119.914 -0.040 0.000 2.358 74 V HA -0.248 3.872 4.120 0.000 0.000 0.246 74 V C 2.315 178.378 176.094 -0.052 0.000 1.047 74 V CA 1.847 64.126 62.300 -0.036 0.000 1.035 74 V CB -0.879 30.943 31.823 -0.001 0.000 0.658 74 V HN 0.458 nan 8.190 nan 0.000 0.452 75 D N 0.463 120.850 120.400 -0.022 0.000 2.104 75 D HA -0.153 4.487 4.640 0.000 0.000 0.194 75 D C 2.020 178.291 176.300 -0.049 0.000 0.994 75 D CA 1.295 55.287 54.000 -0.014 0.000 0.830 75 D CB -0.431 40.375 40.800 0.010 0.000 0.959 75 D HN 0.390 nan 8.370 nan 0.000 0.452 76 N N 0.557 119.228 118.700 -0.047 0.000 2.331 76 N HA -0.046 4.694 4.740 0.000 0.000 0.180 76 N C 1.720 177.194 175.510 -0.061 0.000 1.019 76 N CA 0.807 53.827 53.050 -0.049 0.000 0.881 76 N CB -0.045 38.413 38.487 -0.048 0.000 0.972 76 N HN 0.108 nan 8.380 nan 0.000 0.435 77 A N 0.831 123.608 122.820 -0.072 0.000 1.898 77 A HA -0.064 4.257 4.320 0.000 0.000 0.216 77 A C 2.488 180.016 177.584 -0.095 0.000 1.181 77 A CA 1.151 53.144 52.037 -0.073 0.000 0.620 77 A CB -0.693 18.265 19.000 -0.070 0.000 0.819 77 A HN 0.085 nan 8.150 nan 0.000 0.442 78 V N 0.103 119.926 119.914 -0.151 0.000 2.358 78 V HA -0.250 3.870 4.120 0.000 0.000 0.246 78 V C 2.635 178.660 176.094 -0.115 0.000 1.047 78 V CA 2.144 64.322 62.300 -0.203 0.000 1.035 78 V CB -0.832 30.728 31.823 -0.438 0.000 0.658 78 V HN 0.510 nan 8.190 nan 0.000 0.452 79 R N -0.224 120.227 120.500 -0.082 0.000 2.081 79 R HA -0.170 4.170 4.340 0.000 0.000 0.235 79 R C 2.338 178.617 176.300 -0.036 0.000 1.131 79 R CA 1.664 57.737 56.100 -0.045 0.000 0.960 79 R CB -0.264 30.017 30.300 -0.031 0.000 0.856 79 R HN 0.617 nan 8.270 nan 0.000 0.436 80 Q N -0.838 118.939 119.800 -0.038 0.000 2.250 80 Q HA 0.089 4.430 4.340 0.000 0.000 0.200 80 Q C 1.769 177.754 176.000 -0.026 0.000 0.941 80 Q CA 0.647 56.434 55.803 -0.027 0.000 0.872 80 Q CB 0.372 29.096 28.738 -0.023 0.000 0.965 80 Q HN 0.221 nan 8.270 nan 0.000 0.480 81 M N -1.570 118.009 119.600 -0.036 0.000 2.492 81 M HA 0.213 4.693 4.480 0.000 0.000 0.255 81 M C 1.185 177.464 176.300 -0.035 0.000 1.139 81 M CA 1.010 56.292 55.300 -0.031 0.000 1.096 81 M CB 0.644 33.225 32.600 -0.033 0.000 1.360 81 M HN 0.406 nan 8.290 nan 0.000 0.480 82 G N 2.472 111.245 108.800 -0.045 0.000 2.217 82 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 82 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 82 G C 0.344 175.215 174.900 -0.049 0.000 0.990 82 G CA 0.516 45.592 45.100 -0.039 0.000 0.627 82 G HN 0.553 nan 8.290 nan 0.000 0.522 83 R N -1.462 118.996 120.500 -0.070 0.000 2.829 83 R HA 0.657 4.997 4.340 0.000 0.000 0.284 83 R C -1.741 174.515 176.300 -0.073 0.000 1.006 83 R CA -0.653 55.404 56.100 -0.071 0.000 0.844 83 R CB 0.558 30.849 30.300 -0.015 0.000 1.309 83 R HN 0.790 nan 8.270 nan 0.000 0.494 84 I N 1.705 122.250 120.570 -0.043 0.000 2.560 84 I HA 0.251 4.422 4.170 0.000 0.000 0.278 84 I C -0.514 175.644 176.117 0.068 0.000 1.089 84 I CA -0.577 60.717 61.300 -0.010 0.000 1.086 84 I CB 1.548 39.519 38.000 -0.048 0.000 1.202 84 I HN 0.709 nan 8.210 nan 0.000 0.471 85 D N 6.619 127.082 120.400 0.105 0.000 2.240 85 D HA 0.198 4.838 4.640 0.000 0.000 0.206 85 D C 0.357 176.785 176.300 0.213 0.000 0.963 85 D CA 1.156 55.303 54.000 0.245 0.000 0.863 85 D CB 0.950 41.901 40.800 0.252 0.000 0.973 85 D HN 0.362 nan 8.370 nan 0.000 0.501 86 I N 1.322 121.965 120.570 0.122 0.000 2.466 86 I HA 0.232 4.402 4.170 0.000 0.000 0.289 86 I C -1.202 174.936 176.117 0.036 0.000 1.026 86 I CA -0.907 60.438 61.300 0.075 0.000 1.078 86 I CB 2.763 40.811 38.000 0.080 0.000 1.249 86 I HN -0.212 nan 8.210 nan 0.000 0.429 87 L N 8.279 129.513 121.223 0.019 0.000 2.343 87 L HA 0.584 4.925 4.340 0.000 0.000 0.278 87 L C -1.096 175.779 176.870 0.008 0.000 0.996 87 L CA -0.415 54.432 54.840 0.012 0.000 0.831 87 L CB 1.681 43.749 42.059 0.014 0.000 1.232 87 L HN 0.320 nan 8.230 nan 0.000 0.413 88 V N 4.943 124.861 119.914 0.007 0.000 2.311 88 V HA 0.384 4.504 4.120 0.000 0.000 0.275 88 V C -0.071 176.022 176.094 -0.001 0.000 1.022 88 V CA -0.518 61.784 62.300 0.004 0.000 0.830 88 V CB 0.941 32.768 31.823 0.007 0.000 1.012 88 V HN 0.783 nan 8.190 nan 0.000 0.452 89 N N 3.885 122.584 118.700 -0.002 0.000 2.521 89 N HA 0.195 4.935 4.740 0.000 0.000 0.236 89 N C 0.787 176.286 175.510 -0.017 0.000 1.067 89 N CA -0.245 52.798 53.050 -0.012 0.000 0.939 89 N CB 0.469 38.951 38.487 -0.008 0.000 1.201 89 N HN 0.729 nan 8.380 nan 0.000 0.511 90 N N 1.967 120.656 118.700 -0.018 0.000 2.445 90 N HA 0.126 4.867 4.740 0.000 0.000 0.204 90 N C 0.019 175.520 175.510 -0.015 0.000 1.098 90 N CA -0.194 52.849 53.050 -0.012 0.000 0.859 90 N CB 0.385 38.872 38.487 0.000 0.000 1.249 90 N HN 0.450 nan 8.380 nan 0.000 0.462 91 A N -0.017 122.783 122.820 -0.033 0.000 2.587 91 A HA 0.480 4.800 4.320 0.000 0.000 0.235 91 A C 0.582 178.149 177.584 -0.027 0.000 1.044 91 A CA 0.854 52.863 52.037 -0.046 0.000 0.754 91 A CB -0.609 18.333 19.000 -0.097 0.000 0.968 91 A HN 0.474 nan 8.150 nan 0.000 0.509 92 G N 0.561 109.364 108.800 0.006 0.000 2.632 92 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 92 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 92 G C -0.806 174.158 174.900 0.105 0.000 1.465 92 G CA -0.111 45.019 45.100 0.050 0.000 0.824 92 G HN 1.510 nan 8.290 nan 0.000 0.509 93 I N -2.227 118.433 120.570 0.150 0.000 3.145 93 I HA 0.918 5.088 4.170 0.000 0.000 0.313 93 I C -0.655 175.621 176.117 0.265 0.000 1.122 93 I CA -1.322 60.083 61.300 0.174 0.000 0.987 93 I CB 2.467 40.548 38.000 0.134 0.000 1.236 93 I HN 0.772 nan 8.210 nan 0.000 0.453 94 Q N 1.182 121.108 119.800 0.211 0.000 2.565 94 Q HA 0.649 4.990 4.340 0.000 0.000 0.294 94 Q C -1.640 174.504 176.000 0.240 0.000 1.005 94 Q CA -0.957 54.967 55.803 0.202 0.000 0.771 94 Q CB 2.624 31.340 28.738 -0.037 0.000 1.486 94 Q HN 0.857 nan 8.270 nan 0.000 0.422 95 H N -0.697 118.451 119.070 0.130 0.000 3.151 95 H HA 0.376 4.933 4.556 0.000 0.000 0.333 95 H C -1.791 173.583 175.328 0.078 0.000 1.093 95 H CA -0.072 56.007 56.048 0.052 0.000 1.342 95 H CB 2.353 32.094 29.762 -0.034 0.000 1.983 95 H HN 0.747 nan 8.280 nan 0.000 0.503 96 T N 3.615 117.850 114.554 -0.532 0.000 2.795 96 T HA 0.851 5.201 4.350 0.000 0.000 0.282 96 T C -0.820 173.634 174.700 -0.409 0.000 0.980 96 T CA 0.261 62.197 62.100 -0.273 0.000 1.012 96 T CB 0.880 69.661 68.868 -0.145 0.000 0.936 96 T HN 0.822 nan 8.240 nan 0.000 0.457 97 A N 2.894 125.671 122.820 -0.071 0.000 2.571 97 A HA 0.536 4.856 4.320 0.000 0.000 0.296 97 A C -1.230 176.488 177.584 0.223 0.000 1.005 97 A CA -0.922 51.113 52.037 -0.003 0.000 0.682 97 A CB 0.503 19.419 19.000 -0.140 0.000 1.292 97 A HN 0.732 nan 8.150 nan 0.000 0.420 98 L N 2.156 123.473 121.223 0.157 0.000 2.467 98 L HA 0.169 4.510 4.340 0.000 0.000 0.270 98 L C 1.677 178.693 176.870 0.244 0.000 1.205 98 L CA -0.143 54.795 54.840 0.164 0.000 0.828 98 L CB 0.314 42.431 42.059 0.097 0.000 1.101 98 L HN 0.816 nan 8.230 nan 0.000 0.479 99 I N 1.112 121.793 120.570 0.184 0.000 2.151 99 I HA -0.302 3.869 4.170 0.000 0.000 0.243 99 I C 2.394 178.591 176.117 0.134 0.000 1.080 99 I CA 1.511 62.900 61.300 0.148 0.000 1.339 99 I CB -0.300 37.720 38.000 0.035 0.000 1.039 99 I HN 0.811 nan 8.210 nan 0.000 0.409 100 E N 0.331 120.584 120.200 0.088 0.000 2.338 100 E HA -0.211 4.140 4.350 0.000 0.000 0.197 100 E C 0.543 177.195 176.600 0.086 0.000 1.007 100 E CA 1.158 57.595 56.400 0.062 0.000 0.849 100 E CB -0.300 29.422 29.700 0.037 0.000 0.774 100 E HN 0.543 nan 8.360 nan 0.000 0.506 101 D N -0.071 120.404 120.400 0.125 0.000 2.398 101 D HA 0.088 4.728 4.640 0.000 0.000 0.210 101 D C -0.493 175.896 176.300 0.148 0.000 1.094 101 D CA -0.232 53.833 54.000 0.108 0.000 0.839 101 D CB -0.218 40.628 40.800 0.076 0.000 0.963 101 D HN 0.069 nan 8.370 nan 0.000 0.506 102 F N 2.711 122.719 119.950 0.096 0.000 2.502 102 F HA 0.191 4.718 4.527 0.000 0.000 0.371 102 F C -1.802 174.064 175.800 0.110 0.000 1.083 102 F CA -1.820 56.273 58.000 0.155 0.000 1.174 102 F CB 0.643 39.754 39.000 0.185 0.000 1.096 102 F HN -0.265 nan 8.300 nan 0.000 0.545 103 P HA 0.018 nan 4.420 nan 0.000 0.264 103 P C 0.647 178.098 177.300 0.252 0.000 1.193 103 P CA 0.257 63.414 63.100 0.096 0.000 0.763 103 P CB 0.804 32.462 31.700 -0.070 0.000 0.810 104 T N 1.579 116.244 114.554 0.185 0.000 2.759 104 T HA -0.168 4.183 4.350 0.000 0.000 0.269 104 T C 1.305 176.150 174.700 0.241 0.000 1.042 104 T CA 1.550 63.775 62.100 0.209 0.000 1.140 104 T CB -0.324 68.605 68.868 0.101 0.000 0.864 104 T HN 0.499 nan 8.240 nan 0.000 0.455 105 E N 0.909 121.197 120.200 0.146 0.000 2.110 105 E HA -0.071 4.280 4.350 0.000 0.000 0.193 105 E C 2.360 179.035 176.600 0.125 0.000 0.988 105 E CA 0.872 57.337 56.400 0.108 0.000 0.804 105 E CB -0.059 29.668 29.700 0.045 0.000 0.745 105 E HN 0.207 nan 8.360 nan 0.000 0.458 106 K N -0.039 120.436 120.400 0.125 0.000 2.103 106 K HA -0.088 4.232 4.320 0.000 0.000 0.204 106 K C 1.851 178.681 176.600 0.383 0.000 1.052 106 K CA 0.703 57.068 56.287 0.131 0.000 0.945 106 K CB -0.539 31.846 32.500 -0.192 0.000 0.722 106 K HN 0.353 nan 8.250 nan 0.000 0.443 107 W N 2.970 124.481 121.300 0.352 0.000 2.335 107 W HA -0.228 4.433 4.660 0.001 0.000 0.311 107 W C 0.882 177.461 176.519 0.100 0.000 1.213 107 W CA 1.627 59.090 57.345 0.197 0.000 1.274 107 W CB -0.193 29.318 29.460 0.085 0.000 1.148 107 W HN 0.077 nan 8.180 nan 0.000 0.498 108 D N 0.615 121.174 120.400 0.264 0.000 2.117 108 D HA -0.148 4.492 4.640 0.000 0.000 0.197 108 D C 2.391 178.702 176.300 0.018 0.000 0.987 108 D CA 2.192 56.267 54.000 0.124 0.000 0.829 108 D CB -0.876 40.028 40.800 0.173 0.000 0.961 108 D HN 0.191 nan 8.370 nan 0.000 0.460 109 A N 0.702 123.554 122.820 0.055 0.000 1.902 109 A HA -0.134 4.186 4.320 0.000 0.000 0.217 109 A C 2.399 179.985 177.584 0.004 0.000 1.181 109 A CA 0.923 52.983 52.037 0.040 0.000 0.623 109 A CB -0.713 18.325 19.000 0.063 0.000 0.818 109 A HN 0.191 nan 8.150 nan 0.000 0.443 110 I N -0.952 119.612 120.570 -0.009 0.000 2.252 110 I HA -0.228 3.943 4.170 0.000 0.000 0.245 110 I C 2.237 178.254 176.117 -0.167 0.000 1.102 110 I CA 0.888 62.162 61.300 -0.044 0.000 1.385 110 I CB -0.254 37.748 38.000 0.004 0.000 1.064 110 I HN 0.226 nan 8.210 nan 0.000 0.414 111 L N 0.624 121.669 121.223 -0.297 0.000 2.093 111 L HA -0.140 4.200 4.340 0.000 0.000 0.208 111 L C 2.665 179.443 176.870 -0.153 0.000 1.085 111 L CA 1.973 56.628 54.840 -0.307 0.000 0.755 111 L CB -1.014 40.799 42.059 -0.409 0.000 0.904 111 L HN 0.184 nan 8.230 nan 0.000 0.435 112 A N -0.980 121.789 122.820 -0.086 0.000 1.877 112 A HA -0.198 4.122 4.320 0.000 0.000 0.216 112 A C 2.237 179.811 177.584 -0.016 0.000 1.186 112 A CA 2.058 54.084 52.037 -0.019 0.000 0.620 112 A CB -0.721 18.286 19.000 0.012 0.000 0.822 112 A HN 0.332 nan 8.150 nan 0.000 0.443 113 L N -0.361 120.843 121.223 -0.031 0.000 2.145 113 L HA 0.070 4.410 4.340 0.000 0.000 0.201 113 L C 1.602 178.436 176.870 -0.061 0.000 1.075 113 L CA 2.000 56.820 54.840 -0.034 0.000 0.773 113 L CB -0.655 41.392 42.059 -0.020 0.000 0.936 113 L HN 0.290 nan 8.230 nan 0.000 0.451 114 N N -0.885 117.765 118.700 -0.084 0.000 2.396 114 N HA -0.088 4.652 4.740 0.000 0.000 0.180 114 N C 1.342 176.759 175.510 -0.155 0.000 1.028 114 N CA 1.434 54.409 53.050 -0.125 0.000 0.893 114 N CB 0.058 38.443 38.487 -0.170 0.000 0.967 114 N HN 0.349 nan 8.380 nan 0.000 0.440 115 L N -1.154 119.975 121.223 -0.157 0.000 2.738 115 L HA 0.320 4.660 4.340 0.000 0.000 0.175 115 L C 1.690 178.446 176.870 -0.191 0.000 1.125 115 L CA 0.913 55.642 54.840 -0.186 0.000 0.857 115 L CB -0.756 41.185 42.059 -0.198 0.000 1.300 115 L HN -0.158 nan 8.230 nan 0.000 0.499 116 S N 0.677 116.306 115.700 -0.119 0.000 2.400 116 S HA -0.118 4.353 4.470 0.000 0.000 0.232 116 S C 2.000 176.625 174.600 0.041 0.000 1.025 116 S CA 1.201 59.377 58.200 -0.039 0.000 0.993 116 S CB -0.587 62.659 63.200 0.076 0.000 0.808 116 S HN 0.613 nan 8.310 nan 0.000 0.478 117 A N 0.956 123.792 122.820 0.026 0.000 2.019 117 A HA -0.020 4.300 4.320 0.000 0.000 0.219 117 A C 2.255 179.811 177.584 -0.047 0.000 1.164 117 A CA 1.208 53.266 52.037 0.035 0.000 0.644 117 A CB -0.664 18.328 19.000 -0.012 0.000 0.805 117 A HN 0.366 nan 8.150 nan 0.000 0.449 118 V N -0.969 118.866 119.914 -0.132 0.000 2.358 118 V HA -0.208 3.912 4.120 0.000 0.000 0.246 118 V C 2.241 178.172 176.094 -0.272 0.000 1.047 118 V CA 1.946 64.145 62.300 -0.169 0.000 1.035 118 V CB -0.995 30.705 31.823 -0.204 0.000 0.658 118 V HN 0.682 nan 8.190 nan 0.000 0.452 119 F N 1.130 120.666 119.950 -0.690 0.000 2.075 119 F HA -0.194 4.333 4.527 0.001 0.000 0.297 119 F C 2.570 178.201 175.800 -0.281 0.000 1.113 119 F CA 1.982 59.536 58.000 -0.743 0.000 1.218 119 F CB -0.832 37.685 39.000 -0.806 0.000 0.984 119 F HN 0.237 nan 8.300 nan 0.000 0.472 120 H N -0.097 118.648 119.070 -0.541 0.000 2.353 120 H HA -0.050 4.507 4.556 0.001 0.000 0.300 120 H C 2.520 177.662 175.328 -0.310 0.000 1.090 120 H CA 1.396 57.106 56.048 -0.563 0.000 1.327 120 H CB -1.150 28.439 29.762 -0.287 0.000 1.383 120 H HN 0.472 nan 8.280 nan 0.000 0.508 121 G N 0.013 108.773 108.800 -0.067 0.000 2.421 121 G HA2 -0.237 3.724 3.960 0.000 0.000 0.216 121 G HA3 -0.237 3.724 3.960 0.000 0.000 0.216 121 G C 1.846 176.736 174.900 -0.016 0.000 1.171 121 G CA 1.365 46.446 45.100 -0.033 0.000 0.775 121 G HN 0.345 nan 8.290 nan 0.000 0.543 122 T N 1.737 116.301 114.554 0.016 0.000 2.746 122 T HA -0.008 4.343 4.350 0.000 0.000 0.267 122 T C 2.823 177.545 174.700 0.037 0.000 1.039 122 T CA 1.567 63.723 62.100 0.094 0.000 1.142 122 T CB -0.413 68.650 68.868 0.326 0.000 0.866 122 T HN 0.370 nan 8.240 nan 0.000 0.444 123 A N 1.462 124.247 122.820 -0.058 0.000 1.908 123 A HA 0.077 4.397 4.320 0.000 0.000 0.218 123 A C 2.616 180.163 177.584 -0.062 0.000 1.181 123 A CA 1.961 53.938 52.037 -0.101 0.000 0.627 123 A CB -1.073 17.723 19.000 -0.340 0.000 0.818 123 A HN 0.523 nan 8.150 nan 0.000 0.445 124 A N -0.645 122.144 122.820 -0.051 0.000 1.968 124 A HA 0.287 4.607 4.320 0.000 0.000 0.217 124 A C 2.395 180.039 177.584 0.101 0.000 1.169 124 A CA 1.771 53.815 52.037 0.012 0.000 0.638 124 A CB -0.708 18.301 19.000 0.015 0.000 0.812 124 A HN 0.983 nan 8.150 nan 0.000 0.446 125 A N -0.339 122.534 122.820 0.088 0.000 1.975 125 A HA 0.160 4.480 4.320 0.000 0.000 0.215 125 A C 2.061 179.709 177.584 0.107 0.000 1.170 125 A CA 0.925 53.050 52.037 0.147 0.000 0.656 125 A CB -0.486 18.560 19.000 0.076 0.000 0.821 125 A HN 0.425 nan 8.150 nan 0.000 0.449 126 L N -0.334 120.907 121.223 0.030 0.000 2.043 126 L HA -0.173 4.168 4.340 0.000 0.000 0.212 126 L C -0.464 176.380 176.870 -0.045 0.000 1.075 126 L CA 1.780 56.615 54.840 -0.007 0.000 0.752 126 L CB -1.538 40.510 42.059 -0.019 0.000 0.891 126 L HN 0.246 nan 8.230 nan 0.000 0.432 127 P HA -0.161 nan 4.420 nan 0.000 0.216 127 P C 1.377 178.554 177.300 -0.205 0.000 1.150 127 P CA 1.381 64.360 63.100 -0.202 0.000 0.837 127 P CB -0.120 31.387 31.700 -0.321 0.000 0.786 128 H N -1.447 117.622 119.070 -0.001 0.000 2.326 128 H HA 0.044 4.601 4.556 0.001 0.000 0.301 128 H C 2.024 177.361 175.328 0.016 0.000 1.081 128 H CA 1.332 57.385 56.048 0.008 0.000 1.334 128 H CB -0.871 28.897 29.762 0.009 0.000 1.385 128 H HN 0.185 nan 8.280 nan 0.000 0.504 129 M N 0.657 120.333 119.600 0.127 0.000 2.159 129 M HA -0.143 4.338 4.480 0.000 0.000 0.263 129 M C 2.246 178.566 176.300 0.034 0.000 1.063 129 M CA 1.457 56.800 55.300 0.072 0.000 1.110 129 M CB -0.139 32.473 32.600 0.020 0.000 1.374 129 M HN 0.121 nan 8.290 nan 0.000 0.411 130 K N 0.025 120.428 120.400 0.006 0.000 2.097 130 K HA -0.129 4.191 4.320 0.000 0.000 0.205 130 K C 2.197 178.801 176.600 0.007 0.000 1.050 130 K CA 0.834 57.116 56.287 -0.008 0.000 0.938 130 K CB -0.156 32.327 32.500 -0.028 0.000 0.718 130 K HN 0.104 nan 8.250 nan 0.000 0.442 131 K N 1.758 122.166 120.400 0.013 0.000 2.103 131 K HA -0.148 4.172 4.320 0.000 0.000 0.204 131 K C 1.824 178.450 176.600 0.044 0.000 1.052 131 K CA 1.514 57.814 56.287 0.022 0.000 0.945 131 K CB 0.096 32.608 32.500 0.020 0.000 0.722 131 K HN 0.219 nan 8.250 nan 0.000 0.443 132 Q N -0.990 118.851 119.800 0.070 0.000 2.167 132 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 132 Q C 1.020 177.079 176.000 0.098 0.000 0.970 132 Q CA 1.036 56.893 55.803 0.089 0.000 0.855 132 Q CB 0.017 28.832 28.738 0.128 0.000 0.911 132 Q HN 0.606 nan 8.270 nan 0.000 0.438 133 G N 0.396 109.247 108.800 0.085 0.000 2.143 133 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 133 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 133 G C -0.370 174.617 174.900 0.145 0.000 0.981 133 G CA 0.245 45.393 45.100 0.080 0.000 0.665 133 G HN 0.319 nan 8.290 nan 0.000 0.528 134 F N -0.148 119.798 119.950 -0.007 0.000 2.615 134 F HA 0.625 5.153 4.527 0.000 0.000 0.312 134 F C -0.051 175.743 175.800 -0.010 0.000 1.119 134 F CA 0.309 58.301 58.000 -0.013 0.000 0.979 134 F CB 1.838 40.830 39.000 -0.014 0.000 1.266 134 F HN 0.671 nan 8.300 nan 0.000 0.444 135 G N 4.585 112.863 108.800 -0.871 0.000 2.702 135 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 135 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 135 G C -2.342 172.195 174.900 -0.605 0.000 1.463 135 G CA -1.017 43.787 45.100 -0.493 0.000 0.890 135 G HN 0.519 nan 8.290 nan 0.000 0.534 136 R N 1.459 121.774 120.500 -0.309 0.000 2.539 136 R HA 0.365 4.705 4.340 0.000 0.000 0.295 136 R C -0.969 175.275 176.300 -0.093 0.000 1.138 136 R CA -0.598 55.376 56.100 -0.211 0.000 0.936 136 R CB 1.598 31.819 30.300 -0.131 0.000 1.182 136 R HN 0.529 nan 8.270 nan 0.000 0.459 137 I N 4.901 125.420 120.570 -0.085 0.000 2.339 137 I HA 0.440 4.610 4.170 0.000 0.000 0.290 137 I C 0.160 176.259 176.117 -0.030 0.000 0.994 137 I CA -0.578 60.700 61.300 -0.036 0.000 1.191 137 I CB 1.381 39.369 38.000 -0.020 0.000 1.343 137 I HN 0.364 nan 8.210 nan 0.000 0.458 138 I N 6.441 127.003 120.570 -0.013 0.000 2.420 138 I HA 0.284 4.454 4.170 0.000 0.000 0.282 138 I C -0.501 175.616 176.117 -0.000 0.000 1.019 138 I CA -0.357 60.937 61.300 -0.010 0.000 1.130 138 I CB 0.999 38.995 38.000 -0.007 0.000 1.262 138 I HN 0.561 nan 8.210 nan 0.000 0.454 139 N N 6.794 125.494 118.700 0.001 0.000 2.426 139 N HA 0.400 5.140 4.740 0.000 0.000 0.275 139 N C -0.692 174.808 175.510 -0.018 0.000 1.019 139 N CA -0.734 52.316 53.050 0.000 0.000 0.941 139 N CB 1.640 40.139 38.487 0.020 0.000 1.123 139 N HN 0.366 nan 8.380 nan 0.000 0.486 140 I N 2.767 123.324 120.570 -0.023 0.000 2.269 140 I HA 0.183 4.353 4.170 0.000 0.000 0.293 140 I C 0.985 177.068 176.117 -0.057 0.000 1.106 140 I CA -0.001 61.282 61.300 -0.029 0.000 1.248 140 I CB -0.427 37.567 38.000 -0.010 0.000 1.444 140 I HN 0.628 nan 8.210 nan 0.000 0.497 141 A N 5.127 127.899 122.820 -0.080 0.000 3.988 141 A HA 0.711 5.031 4.320 0.000 0.000 0.172 141 A C 0.618 178.120 177.584 -0.136 0.000 1.739 141 A CA 0.283 52.244 52.037 -0.127 0.000 1.323 141 A CB 0.370 19.288 19.000 -0.136 0.000 1.178 141 A HN 0.614 nan 8.150 nan 0.000 0.402 142 S N -5.302 110.294 115.700 -0.173 0.000 2.688 142 S HA 0.424 4.894 4.470 0.000 0.000 0.269 142 S C 0.369 174.757 174.600 -0.353 0.000 1.060 142 S CA 0.618 58.690 58.200 -0.214 0.000 0.844 142 S CB 0.221 63.372 63.200 -0.082 0.000 1.095 142 S HN 1.780 nan 8.310 nan 0.000 0.466 143 A N 0.873 123.314 122.820 -0.631 0.000 2.019 143 A HA 0.013 4.333 4.320 0.000 0.000 0.219 143 A C 1.277 178.478 177.584 -0.637 0.000 1.164 143 A CA 1.887 53.414 52.037 -0.850 0.000 0.644 143 A CB -1.152 16.779 19.000 -1.783 0.000 0.805 143 A HN 0.882 nan 8.150 nan 0.000 0.449 144 H N -1.210 117.629 119.070 -0.385 0.000 2.553 144 H HA 0.131 4.687 4.556 0.000 0.000 0.269 144 H C 1.868 177.159 175.328 -0.061 0.000 1.011 144 H CA 0.106 56.089 56.048 -0.108 0.000 1.150 144 H CB 0.188 30.008 29.762 0.097 0.000 1.339 144 H HN 0.516 nan 8.280 nan 0.000 0.604 145 G N -0.662 108.032 108.800 -0.177 0.000 2.986 145 G HA2 0.063 4.023 3.960 0.000 0.000 0.213 145 G HA3 0.063 4.023 3.960 0.000 0.000 0.213 145 G C 1.020 175.410 174.900 -0.849 0.000 1.156 145 G CA -0.039 44.830 45.100 -0.385 0.000 0.763 145 G HN 0.280 nan 8.290 nan 0.000 0.547 146 L N -0.302 120.611 121.223 -0.517 0.000 2.730 146 L HA 0.315 4.656 4.340 0.000 0.000 0.236 146 L C 0.558 177.396 176.870 -0.053 0.000 1.061 146 L CA 0.041 54.666 54.840 -0.359 0.000 0.898 146 L CB 0.810 42.737 42.059 -0.220 0.000 1.270 146 L HN 0.114 nan 8.230 nan 0.000 0.500 147 V N -3.618 116.349 119.914 0.089 0.000 3.167 147 V HA 0.960 5.080 4.120 0.000 0.000 0.310 147 V C -0.802 175.525 176.094 0.388 0.000 1.207 147 V CA -0.659 61.784 62.300 0.239 0.000 1.059 147 V CB 1.622 33.561 31.823 0.193 0.000 1.079 147 V HN -0.056 nan 8.190 nan 0.000 0.446 148 A N 0.311 123.328 122.820 0.329 0.000 2.387 148 A HA 0.986 5.306 4.320 0.000 0.000 0.303 148 A C -0.260 177.520 177.584 0.325 0.000 1.145 148 A CA -0.607 51.605 52.037 0.292 0.000 0.801 148 A CB 1.813 20.884 19.000 0.117 0.000 1.342 148 A HN 1.222 nan 8.150 nan 0.000 0.440 149 S N -0.840 114.964 115.700 0.174 0.000 2.546 149 S HA 0.680 5.150 4.470 0.000 0.000 0.274 149 S C -0.065 174.584 174.600 0.081 0.000 1.121 149 S CA -0.010 58.306 58.200 0.192 0.000 0.887 149 S CB 1.715 65.095 63.200 0.300 0.000 1.094 149 S HN 1.533 nan 8.310 nan 0.000 0.474 150 A N 2.305 125.184 122.820 0.098 0.000 2.466 150 A HA 0.476 4.797 4.320 0.000 0.000 0.238 150 A C 0.759 178.392 177.584 0.082 0.000 1.074 150 A CA -0.009 52.075 52.037 0.079 0.000 0.774 150 A CB -0.295 18.750 19.000 0.075 0.000 1.015 150 A HN 1.029 nan 8.150 nan 0.000 0.498 151 N N -0.438 118.320 118.700 0.097 0.000 2.878 151 N HA -0.145 4.595 4.740 0.000 0.000 0.247 151 N C -0.236 175.385 175.510 0.184 0.000 1.021 151 N CA 1.818 54.950 53.050 0.137 0.000 0.873 151 N CB -1.138 37.407 38.487 0.096 0.000 1.128 151 N HN 0.806 nan 8.380 nan 0.000 0.571 152 K N 0.272 120.747 120.400 0.124 0.000 3.084 152 K HA 0.220 4.540 4.320 0.000 0.000 0.210 152 K C 1.235 177.886 176.600 0.086 0.000 1.137 152 K CA 0.431 56.793 56.287 0.124 0.000 1.010 152 K CB 0.593 33.060 32.500 -0.055 0.000 0.806 152 K HN 0.272 nan 8.250 nan 0.000 0.460 153 S N 0.361 116.092 115.700 0.052 0.000 2.359 153 S HA -0.277 4.193 4.470 0.000 0.000 0.223 153 S C 2.221 176.796 174.600 -0.041 0.000 1.039 153 S CA 1.401 59.594 58.200 -0.011 0.000 1.042 153 S CB -0.253 62.929 63.200 -0.030 0.000 0.915 153 S HN 0.366 nan 8.310 nan 0.000 0.439 154 A N 0.628 123.290 122.820 -0.263 0.000 1.877 154 A HA -0.025 4.295 4.320 0.000 0.000 0.216 154 A C 2.117 179.553 177.584 -0.246 0.000 1.186 154 A CA 1.586 53.341 52.037 -0.469 0.000 0.620 154 A CB -1.312 17.415 19.000 -0.456 0.000 0.822 154 A HN 0.676 nan 8.150 nan 0.000 0.443 155 Y N 0.392 120.616 120.300 -0.128 0.000 2.145 155 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 155 Y C 2.418 178.276 175.900 -0.069 0.000 1.145 155 Y CA 2.058 60.117 58.100 -0.068 0.000 1.148 155 Y CB -0.186 38.280 38.460 0.010 0.000 0.981 155 Y HN 0.076 nan 8.280 nan 0.000 0.507 156 V N 0.204 120.169 119.914 0.085 0.000 2.343 156 V HA -0.325 3.795 4.120 0.000 0.000 0.247 156 V C 2.601 178.691 176.094 -0.007 0.000 1.051 156 V CA 1.718 64.054 62.300 0.061 0.000 1.036 156 V CB -1.475 30.356 31.823 0.013 0.000 0.654 156 V HN 0.568 nan 8.190 nan 0.000 0.451 157 A N 0.042 122.803 122.820 -0.097 0.000 1.877 157 A HA -0.119 4.201 4.320 0.000 0.000 0.216 157 A C 2.438 179.944 177.584 -0.130 0.000 1.186 157 A CA 2.130 54.099 52.037 -0.112 0.000 0.620 157 A CB -0.830 18.114 19.000 -0.095 0.000 0.822 157 A HN 0.560 nan 8.150 nan 0.000 0.443 158 A N -0.407 122.269 122.820 -0.239 0.000 1.877 158 A HA -0.145 4.176 4.320 0.000 0.000 0.216 158 A C 2.090 179.556 177.584 -0.197 0.000 1.186 158 A CA 1.825 53.712 52.037 -0.251 0.000 0.620 158 A CB -0.353 18.457 19.000 -0.317 0.000 0.822 158 A HN 0.344 nan 8.150 nan 0.000 0.443 159 K N -0.694 119.567 120.400 -0.231 0.000 2.097 159 K HA -0.128 4.192 4.320 0.000 0.000 0.205 159 K C 1.815 178.364 176.600 -0.085 0.000 1.050 159 K CA 1.693 57.855 56.287 -0.209 0.000 0.938 159 K CB -0.624 31.700 32.500 -0.293 0.000 0.718 159 K HN 0.687 nan 8.250 nan 0.000 0.442 160 H N -0.161 118.839 119.070 -0.118 0.000 2.357 160 H HA -0.041 4.515 4.556 0.000 0.000 0.301 160 H C 2.081 177.376 175.328 -0.055 0.000 1.082 160 H CA 1.721 57.729 56.048 -0.067 0.000 1.342 160 H CB -0.476 29.261 29.762 -0.042 0.000 1.389 160 H HN 0.359 nan 8.280 nan 0.000 0.511 161 G N -0.199 108.632 108.800 0.052 0.000 2.440 161 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 161 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 161 G C 1.833 176.747 174.900 0.023 0.000 1.154 161 G CA 1.194 46.302 45.100 0.014 0.000 0.767 161 G HN 0.311 nan 8.290 nan 0.000 0.552 162 V N 0.452 120.351 119.914 -0.024 0.000 2.343 162 V HA -0.173 3.947 4.120 0.000 0.000 0.247 162 V C 3.028 179.149 176.094 0.046 0.000 1.051 162 V CA 1.472 63.775 62.300 0.006 0.000 1.036 162 V CB -0.347 31.437 31.823 -0.064 0.000 0.654 162 V HN 0.255 nan 8.190 nan 0.000 0.451 163 V N 0.886 120.787 119.914 -0.022 0.000 2.295 163 V HA -0.204 3.916 4.120 0.000 0.000 0.246 163 V C 2.624 178.715 176.094 -0.005 0.000 1.049 163 V CA 2.292 64.566 62.300 -0.042 0.000 1.024 163 V CB -1.385 30.366 31.823 -0.121 0.000 0.648 163 V HN 0.613 nan 8.190 nan 0.000 0.447 164 G N -1.154 107.659 108.800 0.022 0.000 2.418 164 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 164 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 164 G C 1.571 176.497 174.900 0.044 0.000 1.158 164 G CA 0.917 46.033 45.100 0.027 0.000 0.771 164 G HN 0.475 nan 8.290 nan 0.000 0.545 165 F N 2.155 122.077 119.950 -0.046 0.000 2.171 165 F HA -0.078 4.449 4.527 0.000 0.000 0.300 165 F C 2.833 178.614 175.800 -0.032 0.000 1.090 165 F CA 1.984 59.962 58.000 -0.038 0.000 1.293 165 F CB -0.379 38.602 39.000 -0.032 0.000 1.013 165 F HN 0.103 nan 8.300 nan 0.000 0.486 166 T N 0.482 115.062 114.554 0.042 0.000 2.746 166 T HA -0.207 4.144 4.350 0.000 0.000 0.267 166 T C 1.908 176.532 174.700 -0.126 0.000 1.039 166 T CA 1.809 63.884 62.100 -0.042 0.000 1.142 166 T CB -0.224 68.644 68.868 0.000 0.000 0.866 166 T HN 0.259 nan 8.240 nan 0.000 0.444 167 K N 0.559 120.898 120.400 -0.101 0.000 2.057 167 K HA -0.044 4.277 4.320 0.000 0.000 0.207 167 K C 2.334 178.847 176.600 -0.145 0.000 1.049 167 K CA 0.988 57.214 56.287 -0.102 0.000 0.931 167 K CB -0.457 32.001 32.500 -0.071 0.000 0.714 167 K HN 0.148 nan 8.250 nan 0.000 0.440 168 V N 1.417 121.210 119.914 -0.201 0.000 2.343 168 V HA -0.251 3.869 4.120 0.000 0.000 0.247 168 V C 2.151 178.076 176.094 -0.282 0.000 1.051 168 V CA 2.152 64.311 62.300 -0.235 0.000 1.036 168 V CB -0.747 30.906 31.823 -0.284 0.000 0.654 168 V HN 0.404 nan 8.190 nan 0.000 0.451 169 T N 0.601 114.911 114.554 -0.406 0.000 2.699 169 T HA -0.230 4.120 4.350 0.000 0.000 0.268 169 T C 2.064 176.648 174.700 -0.193 0.000 1.036 169 T CA 1.796 63.696 62.100 -0.334 0.000 1.147 169 T CB -0.486 68.184 68.868 -0.331 0.000 0.862 169 T HN 0.588 nan 8.240 nan 0.000 0.446 170 A N 1.187 123.909 122.820 -0.163 0.000 1.902 170 A HA 0.022 4.342 4.320 0.000 0.000 0.217 170 A C 2.321 179.841 177.584 -0.106 0.000 1.181 170 A CA 1.200 53.165 52.037 -0.120 0.000 0.623 170 A CB -0.821 18.118 19.000 -0.102 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.443 171 L N -0.843 120.315 121.223 -0.108 0.000 2.141 171 L HA -0.161 4.179 4.340 0.000 0.000 0.209 171 L C 2.400 179.220 176.870 -0.083 0.000 1.094 171 L CA 1.395 56.183 54.840 -0.087 0.000 0.763 171 L CB -0.537 41.473 42.059 -0.082 0.000 0.908 171 L HN 0.461 nan 8.230 nan 0.000 0.437 172 E N -0.581 119.560 120.200 -0.100 0.000 2.358 172 E HA -0.118 4.233 4.350 0.000 0.000 0.195 172 E C 1.624 178.179 176.600 -0.075 0.000 1.010 172 E CA 1.444 57.793 56.400 -0.084 0.000 0.856 172 E CB 0.144 29.787 29.700 -0.096 0.000 0.795 172 E HN 0.545 nan 8.360 nan 0.000 0.504 173 T N -2.380 112.123 114.554 -0.084 0.000 3.044 173 T HA 0.397 4.747 4.350 0.000 0.000 0.260 173 T C 0.705 175.360 174.700 -0.075 0.000 1.019 173 T CA -0.140 61.912 62.100 -0.079 0.000 0.921 173 T CB 0.459 69.271 68.868 -0.092 0.000 1.053 173 T HN 0.060 nan 8.240 nan 0.000 0.533 174 A N 1.005 123.783 122.820 -0.071 0.000 2.573 174 A HA 0.477 4.797 4.320 0.000 0.000 0.250 174 A C 1.784 179.337 177.584 -0.052 0.000 1.049 174 A CA 0.535 52.534 52.037 -0.063 0.000 0.767 174 A CB -1.257 17.710 19.000 -0.055 0.000 0.965 174 A HN 1.584 nan 8.150 nan 0.000 0.514 175 G N 1.688 110.457 108.800 -0.052 0.000 2.179 175 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 175 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 175 G C 0.570 175.447 174.900 -0.038 0.000 0.977 175 G CA 0.689 45.765 45.100 -0.041 0.000 0.641 175 G HN 0.853 nan 8.290 nan 0.000 0.533 176 Q N -0.212 119.559 119.800 -0.049 0.000 2.247 176 Q HA 0.417 4.757 4.340 0.000 0.000 0.205 176 Q C 1.790 177.761 176.000 -0.049 0.000 0.896 176 Q CA 0.461 56.239 55.803 -0.042 0.000 0.950 176 Q CB 0.366 29.077 28.738 -0.045 0.000 1.054 176 Q HN 1.483 nan 8.270 nan 0.000 0.482 177 G N 1.270 110.032 108.800 -0.064 0.000 2.143 177 G HA2 -0.265 3.696 3.960 0.000 0.000 0.249 177 G HA3 -0.265 3.696 3.960 0.000 0.000 0.249 177 G C 0.026 174.795 174.900 -0.219 0.000 0.981 177 G CA -0.042 45.009 45.100 -0.082 0.000 0.665 177 G HN 0.346 nan 8.290 nan 0.000 0.528 178 I N 1.130 121.581 120.570 -0.199 0.000 2.509 178 I HA 0.645 4.815 4.170 0.000 0.000 0.293 178 I C 0.419 176.412 176.117 -0.207 0.000 1.020 178 I CA -0.382 60.766 61.300 -0.252 0.000 1.088 178 I CB 2.401 40.299 38.000 -0.170 0.000 1.267 178 I HN 0.252 nan 8.210 nan 0.000 0.430 179 T N 2.045 116.461 114.554 -0.230 0.000 2.907 179 T HA 0.895 5.245 4.350 0.000 0.000 0.292 179 T C -0.855 173.760 174.700 -0.142 0.000 1.043 179 T CA -0.887 61.112 62.100 -0.168 0.000 1.003 179 T CB 2.166 70.933 68.868 -0.168 0.000 1.084 179 T HN 0.746 nan 8.240 nan 0.000 0.483 180 A N 2.588 125.342 122.820 -0.110 0.000 2.375 180 A HA 0.777 5.098 4.320 0.000 0.000 0.295 180 A C -0.836 176.706 177.584 -0.069 0.000 1.066 180 A CA -0.870 51.116 52.037 -0.085 0.000 0.722 180 A CB 0.925 19.871 19.000 -0.090 0.000 1.206 180 A HN 0.812 nan 8.150 nan 0.000 0.435 181 N N 0.214 118.883 118.700 -0.052 0.000 2.455 181 N HA 0.731 5.472 4.740 0.000 0.000 0.278 181 N C -1.011 174.483 175.510 -0.027 0.000 1.291 181 N CA -0.406 52.620 53.050 -0.040 0.000 0.780 181 N CB 2.477 40.941 38.487 -0.038 0.000 1.520 181 N HN 0.829 nan 8.380 nan 0.000 0.486 182 A N 1.343 124.144 122.820 -0.030 0.000 2.311 182 A HA 0.574 4.894 4.320 0.000 0.000 0.306 182 A C -0.172 177.388 177.584 -0.040 0.000 1.189 182 A CA -0.584 51.432 52.037 -0.035 0.000 0.791 182 A CB 0.154 19.125 19.000 -0.047 0.000 1.172 182 A HN 0.603 nan 8.150 nan 0.000 0.481 183 I N 1.614 122.165 120.570 -0.032 0.000 2.441 183 I HA 0.147 4.317 4.170 0.000 0.000 0.287 183 I C -0.352 175.727 176.117 -0.063 0.000 1.049 183 I CA -0.075 61.207 61.300 -0.030 0.000 1.381 183 I CB 1.050 39.045 38.000 -0.008 0.000 1.409 183 I HN 0.553 nan 8.210 nan 0.000 0.523 184 C N 8.018 127.266 119.300 -0.087 0.000 2.357 184 C HA 0.371 4.831 4.460 0.000 0.000 0.300 184 C C -2.219 172.672 174.990 -0.166 0.000 1.074 184 C CA -1.552 57.378 59.018 -0.147 0.000 1.566 184 C CB -0.226 27.404 27.740 -0.184 0.000 1.791 184 C HN 0.465 nan 8.230 nan 0.000 0.415 185 P HA 0.357 nan 4.420 nan 0.000 0.277 185 P C 0.420 177.572 177.300 -0.247 0.000 1.240 185 P CA 0.456 63.486 63.100 -0.116 0.000 0.798 185 P CB 0.864 32.547 31.700 -0.028 0.000 0.979 186 G N 0.118 108.828 108.800 -0.150 0.000 2.630 186 G HA2 0.247 4.207 3.960 0.000 0.000 0.223 186 G HA3 0.247 4.207 3.960 0.000 0.000 0.223 186 G C -1.096 173.829 174.900 0.041 0.000 1.434 186 G CA -0.902 44.090 45.100 -0.180 0.000 1.057 186 G HN 0.413 nan 8.290 nan 0.000 0.570 187 W N -0.488 121.023 121.300 0.352 0.000 2.264 187 W HA 0.425 5.085 4.660 0.000 0.000 0.331 187 W C -0.255 176.499 176.519 0.392 0.000 1.364 187 W CA -0.466 57.089 57.345 0.349 0.000 1.253 187 W CB 0.668 30.307 29.460 0.299 0.000 1.215 187 W HN 0.033 nan 8.180 nan 0.000 0.561 188 V N 4.296 124.599 119.914 0.647 0.000 2.588 188 V HA 0.234 4.354 4.120 0.000 0.000 0.304 188 V C 0.097 176.332 176.094 0.235 0.000 1.042 188 V CA -1.379 61.163 62.300 0.404 0.000 0.877 188 V CB 1.769 33.733 31.823 0.235 0.000 0.996 188 V HN 0.336 nan 8.190 nan 0.000 0.425 189 R N 3.540 123.986 120.500 -0.090 0.000 4.113 189 R HA 0.202 4.542 4.340 0.000 0.000 0.179 189 R C 0.483 176.698 176.300 -0.142 0.000 1.781 189 R CA 0.274 56.144 56.100 -0.383 0.000 1.402 189 R CB -0.864 28.994 30.300 -0.736 0.000 1.375 189 R HN 0.976 nan 8.270 nan 0.000 0.786 216 L N -0.021 121.020 121.223 -0.303 0.000 2.109 216 L HA -0.045 4.295 4.340 0.000 0.000 0.207 216 L C 2.458 179.245 176.870 -0.138 0.000 1.086 216 L CA 1.524 56.216 54.840 -0.247 0.000 0.760 216 L CB -0.514 41.318 42.059 -0.379 0.000 0.910 216 L HN 0.472 nan 8.230 nan 0.000 0.437 217 S N -0.160 115.463 115.700 -0.129 0.000 2.387 217 S HA -0.293 4.177 4.470 0.000 0.000 0.230 217 S C 1.957 176.493 174.600 -0.106 0.000 1.035 217 S CA 1.922 60.062 58.200 -0.101 0.000 1.014 217 S CB -0.154 62.999 63.200 -0.079 0.000 0.836 217 S HN 0.489 nan 8.310 nan 0.000 0.466 218 E N -0.639 119.500 120.200 -0.103 0.000 2.150 218 E HA -0.104 4.247 4.350 0.000 0.000 0.193 218 E C 1.520 177.986 176.600 -0.223 0.000 0.985 218 E CA 0.901 57.234 56.400 -0.112 0.000 0.814 218 E CB 0.112 29.776 29.700 -0.061 0.000 0.752 218 E HN 0.307 nan 8.360 nan 0.000 0.466 219 K N -0.503 119.700 120.400 -0.328 0.000 2.474 219 K HA 0.115 4.436 4.320 0.000 0.000 0.202 219 K C 0.213 176.387 176.600 -0.710 0.000 1.248 219 K CA 0.090 55.881 56.287 -0.825 0.000 0.946 219 K CB 0.795 32.326 32.500 -1.616 0.000 1.102 219 K HN -0.013 nan 8.250 nan 0.000 0.541 220 Q N 1.672 121.299 119.800 -0.288 0.000 2.506 220 Q HA 0.199 4.539 4.340 0.000 0.000 0.242 220 Q C -2.203 173.758 176.000 -0.065 0.000 1.060 220 Q CA -2.023 53.730 55.803 -0.084 0.000 0.826 220 Q CB 1.656 30.435 28.738 0.068 0.000 1.169 220 Q HN -0.171 nan 8.270 nan 0.000 0.521 221 P HA -0.287 nan 4.420 nan 0.000 0.218 221 P C 1.034 178.319 177.300 -0.026 0.000 1.152 221 P CA 1.831 64.910 63.100 -0.036 0.000 0.857 221 P CB 0.219 31.910 31.700 -0.015 0.000 0.787 222 S N -0.882 114.811 115.700 -0.011 0.000 2.447 222 S HA -0.108 4.362 4.470 0.000 0.000 0.233 222 S C 1.230 175.814 174.600 -0.028 0.000 1.006 222 S CA 0.692 58.887 58.200 -0.008 0.000 0.957 222 S CB -1.318 61.889 63.200 0.011 0.000 0.773 222 S HN 0.125 nan 8.310 nan 0.000 0.507 223 L N -0.400 120.788 121.223 -0.058 0.000 4.040 223 L HA -0.221 4.120 4.340 0.000 0.000 0.410 223 L C -0.387 176.420 176.870 -0.106 0.000 1.187 223 L CA 0.543 55.325 54.840 -0.097 0.000 0.956 223 L CB -2.233 39.786 42.059 -0.066 0.000 2.022 223 L HN 0.559 nan 8.230 nan 0.000 0.897 224 Q N -0.876 118.870 119.800 -0.090 0.000 2.347 224 Q HA 0.593 4.934 4.340 0.000 0.000 0.271 224 Q C -0.620 175.364 176.000 -0.026 0.000 1.064 224 Q CA -0.769 55.018 55.803 -0.027 0.000 0.800 224 Q CB 2.088 30.849 28.738 0.038 0.000 1.304 224 Q HN 0.030 nan 8.270 nan 0.000 0.438 225 F N 0.567 120.573 119.950 0.093 0.000 2.410 225 F HA 0.203 4.731 4.527 0.001 0.000 0.334 225 F C 0.473 176.342 175.800 0.115 0.000 1.134 225 F CA -0.456 57.622 58.000 0.130 0.000 1.227 225 F CB 0.712 39.775 39.000 0.105 0.000 1.194 225 F HN 0.185 nan 8.300 nan 0.000 0.571 226 V N 1.315 121.440 119.914 0.352 0.000 2.686 226 V HA 0.334 4.454 4.120 0.000 0.000 0.295 226 V C 0.212 176.429 176.094 0.204 0.000 1.057 226 V CA -0.547 61.884 62.300 0.219 0.000 1.012 226 V CB 1.538 33.469 31.823 0.180 0.000 1.006 226 V HN 0.888 nan 8.190 nan 0.000 0.477 227 T N 1.735 116.370 114.554 0.135 0.000 2.940 227 T HA 0.457 4.808 4.350 0.000 0.000 0.288 227 T C -2.147 172.599 174.700 0.077 0.000 1.033 227 T CA -2.145 60.015 62.100 0.100 0.000 1.033 227 T CB 2.036 70.951 68.868 0.078 0.000 1.079 227 T HN 0.361 nan 8.240 nan 0.000 0.496 228 P HA -0.019 nan 4.420 nan 0.000 0.218 228 P C 1.074 178.401 177.300 0.046 0.000 1.149 228 P CA 0.869 64.000 63.100 0.052 0.000 0.817 228 P CB 0.119 31.844 31.700 0.043 0.000 0.785 229 E N -0.485 119.742 120.200 0.045 0.000 2.072 229 E HA -0.174 4.176 4.350 0.000 0.000 0.191 229 E C 2.109 178.734 176.600 0.041 0.000 0.985 229 E CA 1.201 57.625 56.400 0.040 0.000 0.801 229 E CB -0.802 28.921 29.700 0.039 0.000 0.750 229 E HN 0.377 nan 8.360 nan 0.000 0.452 230 Q N -0.060 119.768 119.800 0.047 0.000 2.079 230 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 230 Q C 2.206 178.233 176.000 0.045 0.000 0.974 230 Q CA 0.980 56.809 55.803 0.044 0.000 0.840 230 Q CB -0.127 28.641 28.738 0.051 0.000 0.898 230 Q HN 0.280 nan 8.270 nan 0.000 0.430 231 L N -0.273 120.979 121.223 0.048 0.000 2.141 231 L HA -0.091 4.249 4.340 0.000 0.000 0.209 231 L C 2.345 179.241 176.870 0.044 0.000 1.094 231 L CA 0.965 55.832 54.840 0.045 0.000 0.763 231 L CB -0.673 41.413 42.059 0.045 0.000 0.908 231 L HN 0.343 nan 8.230 nan 0.000 0.437 232 G N -0.234 108.590 108.800 0.040 0.000 2.402 232 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 232 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 232 G C 1.592 176.518 174.900 0.043 0.000 1.162 232 G CA 0.686 45.806 45.100 0.034 0.000 0.777 232 G HN 0.471 nan 8.290 nan 0.000 0.539 233 G N 0.087 108.915 108.800 0.047 0.000 2.422 233 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 233 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 233 G C 1.804 176.761 174.900 0.096 0.000 1.140 233 G CA 1.656 46.791 45.100 0.059 0.000 0.775 233 G HN 0.381 nan 8.290 nan 0.000 0.545 234 T N 1.495 116.101 114.554 0.088 0.000 2.777 234 T HA 0.086 4.436 4.350 0.000 0.000 0.266 234 T C 2.818 177.606 174.700 0.146 0.000 1.040 234 T CA 1.292 63.468 62.100 0.127 0.000 1.141 234 T CB -0.255 68.662 68.868 0.082 0.000 0.868 234 T HN 0.350 nan 8.240 nan 0.000 0.444 235 A N 1.009 123.881 122.820 0.086 0.000 1.898 235 A HA -0.019 4.302 4.320 0.000 0.000 0.216 235 A C 2.563 180.182 177.584 0.058 0.000 1.181 235 A CA 1.128 53.200 52.037 0.058 0.000 0.620 235 A CB -0.997 18.025 19.000 0.036 0.000 0.819 235 A HN 0.338 nan 8.150 nan 0.000 0.442 236 V N -1.007 118.951 119.914 0.074 0.000 2.332 236 V HA -0.252 3.868 4.120 0.000 0.000 0.248 236 V C 2.281 178.432 176.094 0.095 0.000 1.055 236 V CA 2.208 64.550 62.300 0.069 0.000 1.038 236 V CB -0.921 30.942 31.823 0.067 0.000 0.651 236 V HN 0.664 nan 8.190 nan 0.000 0.450 237 F N 0.503 120.460 119.950 0.013 0.000 2.102 237 F HA -0.153 4.374 4.527 0.000 0.000 0.298 237 F C 2.013 177.823 175.800 0.017 0.000 1.105 237 F CA 1.640 59.648 58.000 0.014 0.000 1.239 237 F CB -0.395 38.610 39.000 0.008 0.000 0.991 237 F HN 0.037 nan 8.300 nan 0.000 0.474 238 L N -0.006 121.092 121.223 -0.208 0.000 2.191 238 L HA -0.154 4.186 4.340 0.000 0.000 0.212 238 L C 2.591 179.328 176.870 -0.222 0.000 1.103 238 L CA 1.020 55.679 54.840 -0.301 0.000 0.769 238 L CB -1.017 40.987 42.059 -0.092 0.000 0.908 238 L HN 0.285 nan 8.230 nan 0.000 0.438 239 A N -0.510 122.246 122.820 -0.106 0.000 2.119 239 A HA -0.002 4.318 4.320 0.000 0.000 0.216 239 A C 1.480 179.077 177.584 0.022 0.000 1.152 239 A CA 0.604 52.636 52.037 -0.007 0.000 0.708 239 A CB -0.327 18.699 19.000 0.044 0.000 0.805 239 A HN 0.447 nan 8.150 nan 0.000 0.460 240 S N -0.169 115.480 115.700 -0.086 0.000 2.600 240 S HA 0.139 4.609 4.470 0.000 0.000 0.265 240 S C 0.282 174.850 174.600 -0.054 0.000 1.325 240 S CA -0.006 58.162 58.200 -0.055 0.000 1.002 240 S CB 0.601 63.763 63.200 -0.063 0.000 0.921 240 S HN 0.305 nan 8.310 nan 0.000 0.554 241 D N 1.124 121.525 120.400 0.001 0.000 2.269 241 D HA 0.023 4.663 4.640 0.000 0.000 0.208 241 D C 2.053 178.337 176.300 -0.026 0.000 0.963 241 D CA 1.333 55.344 54.000 0.018 0.000 0.864 241 D CB -0.683 40.138 40.800 0.035 0.000 0.936 241 D HN 0.713 nan 8.370 nan 0.000 0.505 242 A N 0.849 123.644 122.820 -0.041 0.000 2.070 242 A HA 0.036 4.356 4.320 0.000 0.000 0.220 242 A C 2.018 179.542 177.584 -0.100 0.000 1.159 242 A CA 1.484 53.514 52.037 -0.011 0.000 0.656 242 A CB -0.175 18.890 19.000 0.109 0.000 0.800 242 A HN 0.197 nan 8.150 nan 0.000 0.453 243 A N -0.903 121.746 122.820 -0.284 0.000 2.415 243 A HA 0.612 4.932 4.320 0.000 0.000 0.248 243 A C 1.814 179.287 177.584 -0.185 0.000 1.299 243 A CA 0.815 52.645 52.037 -0.346 0.000 0.899 243 A CB -0.633 17.954 19.000 -0.689 0.000 0.997 243 A HN 0.795 nan 8.150 nan 0.000 0.506 244 A N -0.619 122.135 122.820 -0.110 0.000 1.978 244 A HA -0.139 4.181 4.320 0.000 0.000 0.220 244 A C 1.737 179.276 177.584 -0.076 0.000 1.170 244 A CA 1.354 53.343 52.037 -0.079 0.000 0.636 244 A CB -0.117 18.864 19.000 -0.031 0.000 0.810 244 A HN 0.402 nan 8.150 nan 0.000 0.448 245 Q N -0.801 118.964 119.800 -0.058 0.000 2.188 245 Q HA 0.364 4.704 4.340 0.000 0.000 0.212 245 Q C -0.503 175.471 176.000 -0.043 0.000 0.846 245 Q CA 0.121 55.897 55.803 -0.045 0.000 0.989 245 Q CB 0.341 29.065 28.738 -0.023 0.000 1.114 245 Q HN 0.663 nan 8.270 nan 0.000 0.488 246 I N 0.999 121.532 120.570 -0.061 0.000 2.291 246 I HA 0.240 4.410 4.170 0.000 0.000 0.290 246 I C -0.068 176.008 176.117 -0.068 0.000 1.050 246 I CA -0.072 61.200 61.300 -0.047 0.000 1.245 246 I CB 1.268 39.241 38.000 -0.045 0.000 1.405 246 I HN -0.214 nan 8.210 nan 0.000 0.478 247 T N 3.520 118.040 114.554 -0.057 0.000 2.982 247 T HA 0.523 4.873 4.350 0.000 0.000 0.321 247 T C 0.316 174.980 174.700 -0.060 0.000 1.229 247 T CA 0.269 62.327 62.100 -0.069 0.000 1.044 247 T CB 1.466 70.284 68.868 -0.082 0.000 1.184 247 T HN 0.890 nan 8.240 nan 0.000 0.477 248 G N 2.259 111.019 108.800 -0.066 0.000 2.176 248 G HA2 -0.167 3.794 3.960 0.000 0.000 0.252 248 G HA3 -0.167 3.794 3.960 0.000 0.000 0.252 248 G C 0.203 175.072 174.900 -0.051 0.000 1.024 248 G CA 0.731 45.792 45.100 -0.064 0.000 0.755 248 G HN 1.003 nan 8.290 nan 0.000 0.507 249 T N -0.732 113.796 114.554 -0.044 0.000 2.858 249 T HA 0.806 5.156 4.350 0.000 0.000 0.285 249 T C 0.314 174.992 174.700 -0.036 0.000 1.052 249 T CA 0.612 62.690 62.100 -0.036 0.000 1.009 249 T CB 1.558 70.413 68.868 -0.023 0.000 1.241 249 T HN 0.934 nan 8.240 nan 0.000 0.542 250 T N -0.317 114.214 114.554 -0.038 0.000 2.855 250 T HA 0.725 5.075 4.350 0.000 0.000 0.281 250 T C -0.910 173.772 174.700 -0.029 0.000 1.007 250 T CA -0.673 61.399 62.100 -0.046 0.000 1.009 250 T CB 1.335 70.159 68.868 -0.074 0.000 0.983 250 T HN 0.319 nan 8.240 nan 0.000 0.455 251 V N 2.747 122.646 119.914 -0.024 0.000 2.325 251 V HA 0.380 4.500 4.120 0.000 0.000 0.280 251 V C 0.141 176.217 176.094 -0.030 0.000 1.016 251 V CA -0.768 61.528 62.300 -0.006 0.000 0.818 251 V CB 1.222 33.065 31.823 0.033 0.000 1.019 251 V HN 1.084 nan 8.190 nan 0.000 0.434 252 S N 3.815 119.490 115.700 -0.042 0.000 2.499 252 S HA 0.427 4.897 4.470 0.000 0.000 0.275 252 S C 0.078 174.657 174.600 -0.036 0.000 1.257 252 S CA -0.332 57.830 58.200 -0.063 0.000 1.050 252 S CB 1.194 64.352 63.200 -0.070 0.000 0.937 252 S HN 0.489 nan 8.310 nan 0.000 0.490 253 V N 4.236 124.126 119.914 -0.039 0.000 2.315 253 V HA 0.287 4.408 4.120 0.000 0.000 0.265 253 V C -0.376 175.719 176.094 0.000 0.000 1.019 253 V CA -0.636 61.661 62.300 -0.005 0.000 0.824 253 V CB 0.559 32.387 31.823 0.008 0.000 1.072 253 V HN 0.970 nan 8.190 nan 0.000 0.448 254 D N 1.154 121.566 120.400 0.019 0.000 2.594 254 D HA 0.202 4.842 4.640 0.000 0.000 0.256 254 D C 1.328 177.713 176.300 0.141 0.000 1.393 254 D CA 0.245 54.288 54.000 0.071 0.000 0.797 254 D CB 0.422 41.228 40.800 0.011 0.000 1.110 254 D HN 0.567 nan 8.370 nan 0.000 0.495 255 G N 0.247 109.102 108.800 0.092 0.000 2.258 255 G HA2 -0.039 3.922 3.960 0.000 0.000 0.274 255 G HA3 -0.039 3.922 3.960 0.000 0.000 0.274 255 G C 1.243 176.188 174.900 0.075 0.000 1.021 255 G CA 0.751 45.898 45.100 0.078 0.000 0.798 255 G HN 1.515 nan 8.290 nan 0.000 0.507 256 G N -2.369 106.484 108.800 0.089 0.000 2.179 256 G HA2 -0.301 3.660 3.960 0.000 0.000 0.220 256 G HA3 -0.301 3.660 3.960 0.000 0.000 0.220 256 G C 1.252 176.234 174.900 0.137 0.000 0.990 256 G CA 0.871 46.020 45.100 0.081 0.000 0.646 256 G HN 1.082 nan 8.290 nan 0.000 0.517 257 W N 2.368 123.636 121.300 -0.053 0.000 2.290 257 W HA -0.232 4.428 4.660 0.000 0.000 0.328 257 W C 2.313 178.797 176.519 -0.060 0.000 1.272 257 W CA 3.533 60.835 57.345 -0.072 0.000 1.262 257 W CB -1.106 28.271 29.460 -0.138 0.000 1.151 257 W HN 0.657 nan 8.180 nan 0.000 0.473 258 T N -1.717 113.005 114.554 0.280 0.000 3.129 258 T HA 0.359 4.710 4.350 0.000 0.000 0.251 258 T C 1.646 176.402 174.700 0.094 0.000 1.117 258 T CA 0.712 62.903 62.100 0.151 0.000 1.034 258 T CB -0.217 68.659 68.868 0.014 0.000 0.968 258 T HN 0.103 nan 8.240 nan 0.000 0.526 259 A N 1.964 124.836 122.820 0.087 0.000 2.072 259 A HA 0.266 4.586 4.320 0.000 0.000 0.216 259 A C 1.457 179.069 177.584 0.047 0.000 1.156 259 A CA -0.087 51.980 52.037 0.051 0.000 0.701 259 A CB -0.183 18.841 19.000 0.040 0.000 0.816 259 A HN 0.755 nan 8.150 nan 0.000 0.458 260 R N 0.000 120.535 120.500 0.058 0.000 2.786 260 R HA 0.000 4.340 4.340 0.000 0.000 0.208 260 R CA 0.000 56.124 56.100 0.040 0.000 0.921 260 R CB 0.000 30.311 30.300 0.019 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535