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 2rcv_1_E DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVEGNTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.458 177.584 -0.210 0.000 1.274 2 A CA 0.000 51.925 52.037 -0.186 0.000 0.836 2 A CB 0.000 18.787 19.000 -0.354 0.000 0.831 3 Y N 1.993 122.295 120.300 0.003 0.000 2.379 3 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 3 Y C 0.730 176.600 175.900 -0.052 0.000 1.238 3 Y CA 0.551 58.654 58.100 0.005 0.000 1.405 3 Y CB 0.409 38.854 38.460 -0.025 0.000 1.310 3 Y HN 0.372 nan 8.280 nan 0.000 0.569 4 E N 1.024 121.306 120.200 0.137 0.000 2.369 4 E HA 0.376 4.726 4.350 0.000 0.000 0.270 4 E C -1.718 174.907 176.600 0.043 0.000 0.909 4 E CA -1.357 55.070 56.400 0.045 0.000 0.775 4 E CB 2.364 32.094 29.700 0.050 0.000 1.270 4 E HN 0.363 nan 8.360 nan 0.000 0.445 5 L N 3.993 125.188 121.223 -0.046 0.000 2.418 5 L HA 0.258 4.598 4.340 0.000 0.000 0.274 5 L C -2.175 174.729 176.870 0.058 0.000 1.135 5 L CA -1.064 53.715 54.840 -0.102 0.000 0.870 5 L CB 0.153 42.069 42.059 -0.239 0.000 1.154 5 L HN 0.345 nan 8.230 nan 0.000 0.462 6 P HA 0.157 nan 4.420 nan 0.000 0.274 6 P C -1.070 176.353 177.300 0.204 0.000 1.231 6 P CA -0.426 62.806 63.100 0.220 0.000 0.790 6 P CB 0.735 32.626 31.700 0.317 0.000 0.951 7 E N 0.896 121.137 120.200 0.068 0.000 2.343 7 E HA 0.285 4.635 4.350 0.000 0.000 0.269 7 E C -0.048 176.399 176.600 -0.256 0.000 1.047 7 E CA -0.727 55.641 56.400 -0.054 0.000 0.874 7 E CB 0.570 30.234 29.700 -0.061 0.000 1.033 7 E HN 0.367 nan 8.360 nan 0.000 0.409 8 L N 3.366 124.246 121.223 -0.572 0.000 2.439 8 L HA 0.109 4.450 4.340 0.000 0.000 0.269 8 L C -1.527 174.928 176.870 -0.691 0.000 1.179 8 L CA -1.410 52.924 54.840 -0.844 0.000 0.828 8 L CB 0.279 41.607 42.059 -1.218 0.000 1.106 8 L HN 0.409 nan 8.230 nan 0.000 0.467 9 P HA 0.017 nan 4.420 nan 0.000 0.245 9 P C -1.324 175.753 177.300 -0.371 0.000 1.212 9 P CA 0.691 63.520 63.100 -0.451 0.000 0.774 9 P CB 0.146 31.699 31.700 -0.245 0.000 0.999 10 Y N -3.792 116.406 120.300 -0.170 0.000 2.705 10 Y HA 0.750 5.300 4.550 0.000 0.000 0.332 10 Y C -0.321 175.443 175.900 -0.226 0.000 1.221 10 Y CA -3.016 54.995 58.100 -0.149 0.000 1.059 10 Y CB 0.092 38.489 38.460 -0.105 0.000 1.298 10 Y HN -0.258 nan 8.280 nan 0.000 0.459 11 A N 0.220 123.087 122.820 0.078 0.000 2.406 11 A HA 0.237 4.558 4.320 0.000 0.000 0.243 11 A C 0.015 177.623 177.584 0.041 0.000 1.082 11 A CA -0.231 51.810 52.037 0.006 0.000 0.786 11 A CB -0.345 18.693 19.000 0.063 0.000 1.029 11 A HN 0.897 nan 8.150 nan 0.000 0.495 12 Y N -0.002 120.331 120.300 0.054 0.000 2.333 12 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 12 Y C 1.595 177.541 175.900 0.077 0.000 1.144 12 Y CA 1.906 60.039 58.100 0.055 0.000 1.228 12 Y CB 0.087 38.562 38.460 0.025 0.000 0.985 12 Y HN 0.797 nan 8.280 nan 0.000 0.542 13 D N -1.441 119.078 120.400 0.198 0.000 2.368 13 D HA 0.132 4.772 4.640 0.000 0.000 0.218 13 D C 1.537 177.884 176.300 0.079 0.000 1.112 13 D CA 0.537 54.613 54.000 0.127 0.000 0.834 13 D CB -0.372 40.486 40.800 0.096 0.000 0.953 13 D HN 0.148 nan 8.370 nan 0.000 0.505 14 A N 0.401 123.265 122.820 0.073 0.000 2.121 14 A HA 0.052 4.373 4.320 0.000 0.000 0.218 14 A C 1.858 179.419 177.584 -0.039 0.000 1.154 14 A CA 0.579 52.625 52.037 0.015 0.000 0.679 14 A CB -0.489 18.526 19.000 0.024 0.000 0.795 14 A HN 0.365 nan 8.150 nan 0.000 0.458 15 L N -0.063 121.145 121.223 -0.025 0.000 2.700 15 L HA 0.143 4.483 4.340 0.000 0.000 0.234 15 L C -0.017 176.905 176.870 0.087 0.000 1.156 15 L CA -0.366 54.483 54.840 0.014 0.000 0.946 15 L CB -0.123 41.933 42.059 -0.006 0.000 1.216 15 L HN 0.248 nan 8.230 nan 0.000 0.493 16 E N 2.317 122.536 120.200 0.030 0.000 2.398 16 E HA 0.062 4.412 4.350 0.000 0.000 0.263 16 E C -1.489 175.003 176.600 -0.180 0.000 1.046 16 E CA -1.031 55.349 56.400 -0.033 0.000 0.908 16 E CB 0.946 30.638 29.700 -0.014 0.000 0.963 16 E HN 0.038 nan 8.360 nan 0.000 0.431 17 P HA 0.063 nan 4.420 nan 0.000 0.262 17 P C 0.524 177.734 177.300 -0.150 0.000 1.304 17 P CA 0.314 63.283 63.100 -0.218 0.000 0.859 17 P CB 0.308 31.892 31.700 -0.193 0.000 1.310 18 H N 0.647 119.796 119.070 0.131 0.000 2.357 18 H HA 0.119 4.676 4.556 0.000 0.000 0.301 18 H C 1.026 176.552 175.328 0.330 0.000 1.082 18 H CA 0.917 57.098 56.048 0.221 0.000 1.342 18 H CB 0.182 30.032 29.762 0.147 0.000 1.389 18 H HN 0.234 nan 8.280 nan 0.000 0.511 19 I N 3.028 123.805 120.570 0.344 0.000 2.478 19 I HA 0.047 4.217 4.170 0.000 0.000 0.287 19 I C -0.407 175.847 176.117 0.227 0.000 1.042 19 I CA -0.966 60.551 61.300 0.362 0.000 1.067 19 I CB 2.391 40.627 38.000 0.394 0.000 1.233 19 I HN 0.068 nan 8.210 nan 0.000 0.431 20 D N 6.278 126.792 120.400 0.190 0.000 2.362 20 D HA 0.003 4.643 4.640 0.000 0.000 0.242 20 D C 0.634 177.025 176.300 0.153 0.000 1.132 20 D CA -0.418 53.655 54.000 0.121 0.000 0.907 20 D CB 1.854 42.694 40.800 0.067 0.000 1.195 20 D HN 0.561 nan 8.370 nan 0.000 0.429 21 K N 0.915 121.385 120.400 0.117 0.000 2.063 21 K HA -0.256 4.065 4.320 0.000 0.000 0.208 21 K C 1.864 178.534 176.600 0.117 0.000 1.048 21 K CA 1.513 57.881 56.287 0.136 0.000 0.928 21 K CB -0.028 32.529 32.500 0.095 0.000 0.713 21 K HN 0.606 nan 8.250 nan 0.000 0.442 22 E N -0.348 119.898 120.200 0.077 0.000 2.085 22 E HA -0.172 4.179 4.350 0.000 0.000 0.194 22 E C 1.613 178.277 176.600 0.106 0.000 0.994 22 E CA 1.869 58.301 56.400 0.055 0.000 0.801 22 E CB -0.002 29.721 29.700 0.038 0.000 0.743 22 E HN 0.284 nan 8.360 nan 0.000 0.453 23 T N 1.057 115.705 114.554 0.157 0.000 2.708 23 T HA -0.162 4.188 4.350 0.000 0.000 0.266 23 T C 1.798 176.705 174.700 0.345 0.000 1.037 23 T CA 1.518 63.756 62.100 0.231 0.000 1.146 23 T CB -0.099 68.917 68.868 0.248 0.000 0.865 23 T HN 0.177 nan 8.240 nan 0.000 0.435 24 M N 1.315 121.129 119.600 0.356 0.000 2.080 24 M HA -0.096 4.385 4.480 0.000 0.000 0.260 24 M C 2.541 179.092 176.300 0.418 0.000 1.068 24 M CA 1.641 57.198 55.300 0.428 0.000 1.109 24 M CB -1.947 30.896 32.600 0.405 0.000 1.342 24 M HN 0.254 nan 8.290 nan 0.000 0.405 25 T N 1.363 116.036 114.554 0.199 0.000 2.652 25 T HA -0.107 4.243 4.350 0.000 0.000 0.267 25 T C 1.985 176.712 174.700 0.045 0.000 1.039 25 T CA 1.504 63.513 62.100 -0.152 0.000 1.153 25 T CB -0.336 68.323 68.868 -0.350 0.000 0.863 25 T HN 0.318 nan 8.240 nan 0.000 0.428 26 I N 0.016 120.649 120.570 0.105 0.000 2.252 26 I HA -0.172 3.998 4.170 0.000 0.000 0.245 26 I C 2.490 178.769 176.117 0.269 0.000 1.102 26 I CA 1.441 62.805 61.300 0.106 0.000 1.385 26 I CB -0.504 37.553 38.000 0.095 0.000 1.064 26 I HN 0.395 nan 8.210 nan 0.000 0.414 27 H N -0.301 118.968 119.070 0.331 0.000 2.352 27 H HA -0.259 4.297 4.556 0.000 0.000 0.299 27 H C 2.433 178.095 175.328 0.556 0.000 1.097 27 H CA 1.879 58.221 56.048 0.490 0.000 1.311 27 H CB 0.127 30.277 29.762 0.648 0.000 1.377 27 H HN 0.393 nan 8.280 nan 0.000 0.504 28 H N -0.616 118.705 119.070 0.418 0.000 2.329 28 H HA -0.078 4.478 4.556 0.001 0.000 0.306 28 H C 2.279 177.718 175.328 0.186 0.000 1.062 28 H CA 1.684 57.894 56.048 0.269 0.000 1.364 28 H CB 0.093 29.831 29.762 -0.040 0.000 1.409 28 H HN 0.484 nan 8.280 nan 0.000 0.519 29 T N -1.335 113.245 114.554 0.043 0.000 3.035 29 T HA 0.021 4.371 4.350 0.000 0.000 0.268 29 T C 1.553 176.177 174.700 -0.127 0.000 1.109 29 T CA 0.473 62.505 62.100 -0.114 0.000 1.119 29 T CB 0.251 69.079 68.868 -0.067 0.000 0.900 29 T HN 0.110 nan 8.240 nan 0.000 0.503 30 K N 0.050 120.385 120.400 -0.108 0.000 2.324 30 K HA 0.250 4.570 4.320 0.000 0.000 0.222 30 K C 2.339 178.765 176.600 -0.290 0.000 1.107 30 K CA 0.530 56.678 56.287 -0.230 0.000 0.873 30 K CB -0.780 31.523 32.500 -0.328 0.000 1.270 30 K HN 0.325 nan 8.250 nan 0.000 0.456 31 H N 0.755 119.726 119.070 -0.164 0.000 2.267 31 H HA -0.135 4.421 4.556 0.000 0.000 0.297 31 H C 2.223 177.301 175.328 -0.416 0.000 1.080 31 H CA 1.953 57.785 56.048 -0.360 0.000 1.278 31 H CB -0.405 29.134 29.762 -0.372 0.000 1.365 31 H HN 0.442 nan 8.280 nan 0.000 0.489 32 H N 0.570 119.599 119.070 -0.069 0.000 2.321 32 H HA -0.112 4.444 4.556 0.000 0.000 0.300 32 H C 2.420 177.731 175.328 -0.028 0.000 1.087 32 H CA 0.825 56.888 56.048 0.025 0.000 1.319 32 H CB 0.185 30.148 29.762 0.334 0.000 1.379 32 H HN 0.295 nan 8.280 nan 0.000 0.501 33 N N -0.369 118.293 118.700 -0.063 0.000 2.149 33 N HA -0.147 4.593 4.740 0.000 0.000 0.188 33 N C 1.452 176.884 175.510 -0.131 0.000 1.019 33 N CA 1.730 54.682 53.050 -0.162 0.000 0.857 33 N CB -0.022 38.352 38.487 -0.189 0.000 0.997 33 N HN 0.332 nan 8.380 nan 0.000 0.426 34 T N 0.064 114.501 114.554 -0.195 0.000 2.788 34 T HA -0.104 4.246 4.350 0.000 0.000 0.268 34 T C 1.346 175.974 174.700 -0.120 0.000 1.044 34 T CA 1.023 63.001 62.100 -0.204 0.000 1.139 34 T CB -0.319 68.364 68.868 -0.307 0.000 0.867 34 T HN 0.305 nan 8.240 nan 0.000 0.454 35 Y N 1.070 121.385 120.300 0.025 0.000 2.181 35 Y HA -0.061 4.490 4.550 0.000 0.000 0.288 35 Y C 2.573 178.472 175.900 -0.002 0.000 1.146 35 Y CA -0.233 57.893 58.100 0.043 0.000 1.164 35 Y CB -1.247 37.273 38.460 0.100 0.000 0.982 35 Y HN 0.015 nan 8.280 nan 0.000 0.515 36 V N -0.674 119.295 119.914 0.091 0.000 2.295 36 V HA -0.315 3.805 4.120 0.000 0.000 0.246 36 V C 2.245 178.318 176.094 -0.036 0.000 1.049 36 V CA 2.416 64.655 62.300 -0.101 0.000 1.024 36 V CB -1.189 30.503 31.823 -0.218 0.000 0.648 36 V HN 0.423 nan 8.190 nan 0.000 0.447 37 T N 0.536 115.073 114.554 -0.027 0.000 2.684 37 T HA -0.189 4.162 4.350 0.000 0.000 0.267 37 T C 1.810 176.521 174.700 0.017 0.000 1.036 37 T CA 1.869 63.961 62.100 -0.014 0.000 1.148 37 T CB -0.397 68.451 68.868 -0.034 0.000 0.863 37 T HN 0.437 nan 8.240 nan 0.000 0.436 38 N N 1.059 119.781 118.700 0.036 0.000 2.270 38 N HA 0.013 4.754 4.740 0.000 0.000 0.181 38 N C 1.682 177.231 175.510 0.065 0.000 1.016 38 N CA 0.416 53.501 53.050 0.057 0.000 0.870 38 N CB -0.562 37.975 38.487 0.085 0.000 0.979 38 N HN 0.224 nan 8.380 nan 0.000 0.431 39 L N 1.388 122.649 121.223 0.063 0.000 2.056 39 L HA -0.006 4.334 4.340 0.000 0.000 0.207 39 L C 1.498 178.422 176.870 0.089 0.000 1.078 39 L CA 1.685 56.552 54.840 0.044 0.000 0.749 39 L CB -0.795 41.243 42.059 -0.035 0.000 0.901 39 L HN 0.034 nan 8.230 nan 0.000 0.433 40 N N 0.140 118.904 118.700 0.106 0.000 2.166 40 N HA -0.171 4.569 4.740 0.000 0.000 0.186 40 N C 1.755 177.316 175.510 0.085 0.000 1.019 40 N CA 1.340 54.470 53.050 0.133 0.000 0.856 40 N CB -0.161 38.384 38.487 0.097 0.000 0.993 40 N HN 0.467 nan 8.380 nan 0.000 0.426 41 K N 0.541 120.977 120.400 0.060 0.000 2.148 41 K HA 0.055 4.375 4.320 0.000 0.000 0.204 41 K C 1.961 178.591 176.600 0.051 0.000 1.050 41 K CA 0.965 57.279 56.287 0.046 0.000 0.942 41 K CB 0.016 32.537 32.500 0.035 0.000 0.724 41 K HN 0.114 nan 8.250 nan 0.000 0.446 42 A N 1.121 123.977 122.820 0.060 0.000 1.897 42 A HA -0.091 4.229 4.320 0.000 0.000 0.215 42 A C 2.200 179.823 177.584 0.065 0.000 1.181 42 A CA 1.484 53.555 52.037 0.058 0.000 0.620 42 A CB -0.483 18.552 19.000 0.057 0.000 0.821 42 A HN 0.190 nan 8.150 nan 0.000 0.443 43 V N -1.462 118.507 119.914 0.090 0.000 3.623 43 V HA 0.115 4.235 4.120 0.000 0.000 0.271 43 V C 0.675 176.814 176.094 0.076 0.000 1.248 43 V CA 0.572 62.933 62.300 0.101 0.000 1.156 43 V CB -1.187 30.741 31.823 0.176 0.000 0.870 43 V HN 0.524 nan 8.190 nan 0.000 0.453 44 E N 1.169 121.406 120.200 0.062 0.000 2.480 44 E HA 0.327 4.677 4.350 0.000 0.000 0.258 44 E C 1.394 178.013 176.600 0.031 0.000 0.984 44 E CA 0.998 57.422 56.400 0.041 0.000 0.930 44 E CB 0.013 29.733 29.700 0.033 0.000 0.936 44 E HN 0.716 nan 8.360 nan 0.000 0.466 45 G N 4.093 112.907 108.800 0.022 0.000 2.217 45 G HA2 -0.279 3.682 3.960 0.000 0.000 0.246 45 G HA3 -0.279 3.682 3.960 0.000 0.000 0.246 45 G C 0.163 175.074 174.900 0.020 0.000 0.990 45 G CA 0.173 45.283 45.100 0.018 0.000 0.627 45 G HN 0.610 nan 8.290 nan 0.000 0.522 46 N N 0.785 119.502 118.700 0.027 0.000 2.469 46 N HA 0.466 5.207 4.740 0.000 0.000 0.253 46 N C 1.337 176.863 175.510 0.026 0.000 0.970 46 N CA 0.506 53.574 53.050 0.029 0.000 0.940 46 N CB 1.163 39.673 38.487 0.040 0.000 1.128 46 N HN 0.102 nan 8.380 nan 0.000 0.503 47 T N 1.851 116.415 114.554 0.017 0.000 2.770 47 T HA -0.042 4.308 4.350 0.000 0.000 0.263 47 T C 1.859 176.568 174.700 0.016 0.000 1.039 47 T CA 1.333 63.439 62.100 0.010 0.000 1.142 47 T CB -0.100 68.771 68.868 0.005 0.000 0.868 47 T HN 0.625 nan 8.240 nan 0.000 0.435 48 A N 1.201 124.034 122.820 0.021 0.000 1.986 48 A HA -0.028 4.293 4.320 0.000 0.000 0.220 48 A C 2.236 179.843 177.584 0.039 0.000 1.171 48 A CA 1.307 53.359 52.037 0.025 0.000 0.640 48 A CB -0.780 18.234 19.000 0.023 0.000 0.811 48 A HN 0.493 nan 8.150 nan 0.000 0.451 49 L N -1.739 119.515 121.223 0.052 0.000 2.202 49 L HA 0.042 4.382 4.340 0.000 0.000 0.205 49 L C 3.008 179.952 176.870 0.124 0.000 1.083 49 L CA 0.713 55.604 54.840 0.086 0.000 0.790 49 L CB -0.529 41.584 42.059 0.089 0.000 0.942 49 L HN 0.369 nan 8.230 nan 0.000 0.452 50 A N 0.605 123.470 122.820 0.076 0.000 1.933 50 A HA -0.192 4.128 4.320 0.000 0.000 0.218 50 A C 1.977 179.520 177.584 -0.068 0.000 1.175 50 A CA 1.702 53.744 52.037 0.008 0.000 0.628 50 A CB -0.521 18.460 19.000 -0.032 0.000 0.814 50 A HN 0.420 nan 8.150 nan 0.000 0.444 51 N N 0.413 119.101 118.700 -0.020 0.000 2.309 51 N HA -0.054 4.686 4.740 0.000 0.000 0.182 51 N C 0.283 175.800 175.510 0.011 0.000 1.018 51 N CA 0.723 53.758 53.050 -0.025 0.000 0.876 51 N CB -0.188 38.294 38.487 -0.007 0.000 0.972 51 N HN 0.548 nan 8.380 nan 0.000 0.434 52 K N 1.336 121.775 120.400 0.065 0.000 2.295 52 K HA 0.113 4.434 4.320 0.000 0.000 0.270 52 K C 0.699 177.410 176.600 0.185 0.000 1.011 52 K CA -0.234 56.114 56.287 0.102 0.000 0.953 52 K CB 0.727 33.290 32.500 0.106 0.000 0.956 52 K HN 0.069 nan 8.250 nan 0.000 0.477 53 S N 0.553 116.346 115.700 0.155 0.000 2.593 53 S HA -0.012 4.458 4.470 0.000 0.000 0.269 53 S C 1.225 175.968 174.600 0.239 0.000 1.334 53 S CA -0.824 57.505 58.200 0.214 0.000 1.015 53 S CB 1.372 64.639 63.200 0.113 0.000 0.912 53 S HN 0.456 nan 8.310 nan 0.000 0.541 54 V N 1.495 121.553 119.914 0.240 0.000 2.490 54 V HA -0.146 3.974 4.120 0.000 0.000 0.250 54 V C 2.254 178.322 176.094 -0.043 0.000 1.061 54 V CA 2.469 64.765 62.300 -0.007 0.000 1.064 54 V CB -1.128 30.619 31.823 -0.127 0.000 0.670 54 V HN 0.957 nan 8.190 nan 0.000 0.461 55 E N 0.116 120.298 120.200 -0.031 0.000 2.072 55 E HA -0.197 4.153 4.350 0.000 0.000 0.191 55 E C 2.193 178.769 176.600 -0.039 0.000 0.985 55 E CA 1.708 58.071 56.400 -0.061 0.000 0.801 55 E CB -0.228 29.439 29.700 -0.056 0.000 0.750 55 E HN 0.708 nan 8.360 nan 0.000 0.452 56 E N -0.024 120.176 120.200 0.000 0.000 2.150 56 E HA -0.152 4.198 4.350 0.000 0.000 0.193 56 E C 1.942 178.548 176.600 0.009 0.000 0.985 56 E CA 0.445 56.849 56.400 0.006 0.000 0.814 56 E CB -0.043 29.674 29.700 0.028 0.000 0.752 56 E HN 0.104 nan 8.360 nan 0.000 0.466 57 L N 0.921 122.158 121.223 0.023 0.000 2.017 57 L HA -0.152 4.188 4.340 0.000 0.000 0.208 57 L C 2.388 179.248 176.870 -0.016 0.000 1.073 57 L CA 1.518 56.370 54.840 0.021 0.000 0.745 57 L CB -0.434 41.645 42.059 0.035 0.000 0.894 57 L HN 0.088 nan 8.230 nan 0.000 0.432 58 V N -2.843 117.042 119.914 -0.048 0.000 3.041 58 V HA 0.054 4.175 4.120 0.000 0.000 0.260 58 V C 2.427 178.481 176.094 -0.065 0.000 1.105 58 V CA 1.074 63.334 62.300 -0.066 0.000 1.125 58 V CB -1.719 30.041 31.823 -0.105 0.000 0.730 58 V HN 0.408 nan 8.190 nan 0.000 0.479 59 A N -0.044 122.741 122.820 -0.059 0.000 2.015 59 A HA -0.114 4.206 4.320 0.000 0.000 0.219 59 A C 1.498 179.058 177.584 -0.039 0.000 1.163 59 A CA 1.724 53.727 52.037 -0.057 0.000 0.646 59 A CB -0.321 18.649 19.000 -0.050 0.000 0.806 59 A HN 0.596 nan 8.150 nan 0.000 0.448 60 D N -0.389 119.996 120.400 -0.025 0.000 2.552 60 D HA 0.337 4.977 4.640 0.000 0.000 0.285 60 D C 0.582 176.877 176.300 -0.008 0.000 1.206 60 D CA -0.259 53.732 54.000 -0.015 0.000 0.826 60 D CB 0.242 41.038 40.800 -0.007 0.000 1.179 60 D HN 0.225 nan 8.370 nan 0.000 0.508 61 L N 0.641 121.857 121.223 -0.012 0.000 2.362 61 L HA -0.065 4.275 4.340 0.000 0.000 0.219 61 L C 1.635 178.506 176.870 0.002 0.000 1.134 61 L CA 0.687 55.524 54.840 -0.005 0.000 0.807 61 L CB 0.071 42.125 42.059 -0.008 0.000 0.927 61 L HN 0.185 nan 8.230 nan 0.000 0.447 62 D N -0.266 120.134 120.400 0.000 0.000 2.219 62 D HA -0.133 4.508 4.640 0.000 0.000 0.205 62 D C 2.139 178.443 176.300 0.007 0.000 0.970 62 D CA 1.678 55.680 54.000 0.003 0.000 0.851 62 D CB 0.088 40.888 40.800 0.001 0.000 0.943 62 D HN 0.402 nan 8.370 nan 0.000 0.488 63 S N 0.035 115.740 115.700 0.007 0.000 2.603 63 S HA 0.064 4.534 4.470 0.000 0.000 0.220 63 S C 0.801 175.411 174.600 0.016 0.000 0.967 63 S CA -0.318 57.889 58.200 0.011 0.000 0.920 63 S CB 0.064 63.271 63.200 0.012 0.000 0.773 63 S HN -0.115 nan 8.310 nan 0.000 0.529 64 V N 3.536 123.459 119.914 0.016 0.000 2.465 64 V HA 0.371 4.491 4.120 0.000 0.000 0.279 64 V C -2.264 173.842 176.094 0.020 0.000 1.045 64 V CA -2.139 60.174 62.300 0.021 0.000 0.938 64 V CB 0.823 32.658 31.823 0.021 0.000 0.986 64 V HN 0.181 nan 8.190 nan 0.000 0.467 65 P HA -0.023 nan 4.420 nan 0.000 0.264 65 P C 0.950 178.262 177.300 0.020 0.000 1.179 65 P CA 0.299 63.411 63.100 0.020 0.000 0.763 65 P CB 0.606 32.319 31.700 0.022 0.000 0.806 66 E N 3.536 123.747 120.200 0.018 0.000 2.097 66 E HA -0.327 4.023 4.350 0.000 0.000 0.196 66 E C 1.450 178.062 176.600 0.021 0.000 1.000 66 E CA 1.619 58.030 56.400 0.018 0.000 0.804 66 E CB -0.231 29.479 29.700 0.016 0.000 0.740 66 E HN 0.473 nan 8.360 nan 0.000 0.454 67 N N 1.296 120.009 118.700 0.021 0.000 2.443 67 N HA -0.187 4.553 4.740 0.000 0.000 0.184 67 N C 1.798 177.324 175.510 0.027 0.000 1.037 67 N CA 1.646 54.709 53.050 0.023 0.000 0.896 67 N CB -0.400 38.099 38.487 0.021 0.000 0.959 67 N HN 0.568 nan 8.380 nan 0.000 0.442 68 I N -4.726 115.860 120.570 0.028 0.000 4.338 68 I HA 0.346 4.516 4.170 0.000 0.000 0.329 68 I C 2.010 178.146 176.117 0.032 0.000 1.378 68 I CA -0.652 60.668 61.300 0.033 0.000 1.170 68 I CB 0.239 38.260 38.000 0.035 0.000 1.206 68 I HN -0.204 nan 8.210 nan 0.000 0.432 69 R N 1.717 122.233 120.500 0.028 0.000 2.083 69 R HA -0.121 4.219 4.340 0.000 0.000 0.237 69 R C 1.912 178.229 176.300 0.028 0.000 1.137 69 R CA 2.708 58.823 56.100 0.025 0.000 0.951 69 R CB -0.339 29.973 30.300 0.021 0.000 0.851 69 R HN 0.419 nan 8.270 nan 0.000 0.434 70 T N 0.332 114.907 114.554 0.034 0.000 2.708 70 T HA -0.123 4.227 4.350 0.000 0.000 0.266 70 T C 1.818 176.548 174.700 0.050 0.000 1.037 70 T CA 1.337 63.462 62.100 0.043 0.000 1.146 70 T CB -0.347 68.549 68.868 0.047 0.000 0.865 70 T HN 0.457 nan 8.240 nan 0.000 0.435 71 A N 0.867 123.717 122.820 0.051 0.000 1.933 71 A HA -0.041 4.279 4.320 0.000 0.000 0.218 71 A C 2.575 180.188 177.584 0.049 0.000 1.175 71 A CA 1.284 53.356 52.037 0.059 0.000 0.628 71 A CB -0.933 18.101 19.000 0.056 0.000 0.814 71 A HN 0.367 nan 8.150 nan 0.000 0.444 72 V N -0.179 119.755 119.914 0.034 0.000 2.379 72 V HA -0.199 3.921 4.120 0.000 0.000 0.245 72 V C 2.606 178.700 176.094 0.000 0.000 1.044 72 V CA 2.065 64.374 62.300 0.015 0.000 1.036 72 V CB -0.755 31.077 31.823 0.015 0.000 0.664 72 V HN 0.684 nan 8.190 nan 0.000 0.453 73 R N 0.502 121.009 120.500 0.010 0.000 2.080 73 R HA -0.197 4.143 4.340 0.000 0.000 0.236 73 R C 2.211 178.513 176.300 0.003 0.000 1.137 73 R CA 2.242 58.344 56.100 0.004 0.000 0.943 73 R CB -0.273 30.039 30.300 0.020 0.000 0.846 73 R HN 0.513 nan 8.270 nan 0.000 0.431 74 N N 0.530 119.252 118.700 0.035 0.000 2.106 74 N HA -0.109 4.631 4.740 0.000 0.000 0.188 74 N C 1.319 176.814 175.510 -0.026 0.000 1.029 74 N CA 1.343 54.423 53.050 0.050 0.000 0.848 74 N CB -0.453 38.109 38.487 0.126 0.000 1.007 74 N HN 0.345 nan 8.380 nan 0.000 0.423 75 N N 0.109 118.827 118.700 0.031 0.000 2.333 75 N HA 0.011 4.752 4.740 0.000 0.000 0.178 75 N C 1.752 177.254 175.510 -0.013 0.000 1.018 75 N CA 0.736 53.821 53.050 0.058 0.000 0.882 75 N CB -0.142 38.433 38.487 0.146 0.000 0.984 75 N HN 0.251 nan 8.380 nan 0.000 0.434 76 G N 0.703 109.478 108.800 -0.042 0.000 2.402 76 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 76 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 76 G C 1.569 176.407 174.900 -0.103 0.000 1.162 76 G CA 0.965 46.018 45.100 -0.079 0.000 0.777 76 G HN 0.364 nan 8.290 nan 0.000 0.539 77 G N 0.888 109.612 108.800 -0.126 0.000 2.418 77 G HA2 0.050 4.010 3.960 0.000 0.000 0.217 77 G HA3 0.050 4.010 3.960 0.000 0.000 0.217 77 G C 1.790 176.538 174.900 -0.253 0.000 1.158 77 G CA 1.390 46.385 45.100 -0.176 0.000 0.771 77 G HN 0.571 nan 8.290 nan 0.000 0.545 78 G N 0.069 108.637 108.800 -0.386 0.000 2.446 78 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 78 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 78 G C 1.645 176.478 174.900 -0.112 0.000 1.168 78 G CA 1.521 46.209 45.100 -0.688 0.000 0.771 78 G HN 0.539 nan 8.290 nan 0.000 0.551 79 H N 1.334 120.355 119.070 -0.082 0.000 2.321 79 H HA 0.142 4.698 4.556 0.001 0.000 0.300 79 H C 2.701 178.035 175.328 0.010 0.000 1.087 79 H CA 1.863 57.980 56.048 0.116 0.000 1.319 79 H CB -0.602 29.220 29.762 0.100 0.000 1.379 79 H HN 0.269 nan 8.280 nan 0.000 0.501 80 A N 0.791 123.494 122.820 -0.196 0.000 1.883 80 A HA -0.239 4.081 4.320 0.000 0.000 0.217 80 A C 2.309 179.715 177.584 -0.297 0.000 1.186 80 A CA 1.887 53.754 52.037 -0.284 0.000 0.624 80 A CB -0.544 18.312 19.000 -0.240 0.000 0.822 80 A HN 0.566 nan 8.150 nan 0.000 0.444 81 N N -0.463 118.008 118.700 -0.382 0.000 2.084 81 N HA -0.139 4.602 4.740 0.000 0.000 0.190 81 N C 1.532 176.659 175.510 -0.639 0.000 1.030 81 N CA 1.900 54.553 53.050 -0.662 0.000 0.849 81 N CB -0.716 37.041 38.487 -1.218 0.000 1.012 81 N HN 0.737 nan 8.380 nan 0.000 0.423 82 H N 0.489 119.269 119.070 -0.483 0.000 2.395 82 H HA 0.077 4.634 4.556 0.001 0.000 0.299 82 H C 2.007 176.934 175.328 -0.669 0.000 1.070 82 H CA 1.115 56.763 56.048 -0.666 0.000 1.356 82 H CB 0.099 29.309 29.762 -0.920 0.000 1.401 82 H HN 0.199 nan 8.280 nan 0.000 0.524 83 K N 0.544 120.836 120.400 -0.180 0.000 2.063 83 K HA -0.166 4.154 4.320 0.000 0.000 0.208 83 K C 1.974 178.603 176.600 0.048 0.000 1.048 83 K CA 1.281 57.636 56.287 0.114 0.000 0.928 83 K CB -0.172 32.321 32.500 -0.011 0.000 0.713 83 K HN 0.177 nan 8.250 nan 0.000 0.442 84 L N 0.504 121.702 121.223 -0.041 0.000 2.027 84 L HA -0.076 4.264 4.340 0.000 0.000 0.206 84 L C 2.034 178.971 176.870 0.112 0.000 1.074 84 L CA 1.520 56.384 54.840 0.040 0.000 0.745 84 L CB -0.823 41.256 42.059 0.034 0.000 0.898 84 L HN 0.187 nan 8.230 nan 0.000 0.433 85 F N -0.295 119.562 119.950 -0.155 0.000 2.087 85 F HA -0.286 4.241 4.527 0.000 0.000 0.299 85 F C 1.967 177.798 175.800 0.052 0.000 1.100 85 F CA 1.933 59.868 58.000 -0.107 0.000 1.226 85 F CB -0.902 37.919 39.000 -0.298 0.000 0.983 85 F HN 0.215 nan 8.300 nan 0.000 0.479 86 W N 0.004 121.404 121.300 0.166 0.000 2.342 86 W HA -0.230 4.430 4.660 0.000 0.000 0.297 86 W C 2.627 179.186 176.519 0.066 0.000 1.213 86 W CA 1.189 58.573 57.345 0.064 0.000 1.251 86 W CB -1.185 28.320 29.460 0.075 0.000 1.136 86 W HN 0.115 nan 8.180 nan 0.000 0.526 87 T N -1.219 113.499 114.554 0.273 0.000 3.085 87 T HA -0.030 4.320 4.350 0.000 0.000 0.263 87 T C 1.371 176.137 174.700 0.111 0.000 1.127 87 T CA 0.701 62.906 62.100 0.176 0.000 1.103 87 T CB -0.440 68.507 68.868 0.131 0.000 0.921 87 T HN 0.167 nan 8.240 nan 0.000 0.510 88 L N 0.149 121.415 121.223 0.070 0.000 2.592 88 L HA 0.435 4.776 4.340 0.000 0.000 0.227 88 L C 0.418 177.211 176.870 -0.127 0.000 1.127 88 L CA -0.025 54.801 54.840 -0.023 0.000 0.884 88 L CB -0.116 41.965 42.059 0.038 0.000 1.065 88 L HN 0.251 nan 8.230 nan 0.000 0.457 89 L N -1.357 119.825 121.223 -0.068 0.000 2.330 89 L HA 0.633 4.973 4.340 0.000 0.000 0.271 89 L C -0.109 176.658 176.870 -0.171 0.000 1.013 89 L CA -0.427 54.307 54.840 -0.178 0.000 0.816 89 L CB 1.880 43.819 42.059 -0.199 0.000 1.287 89 L HN -0.158 nan 8.230 nan 0.000 0.435 90 S N 0.450 115.967 115.700 -0.304 0.000 2.556 90 S HA 0.411 4.882 4.470 0.000 0.000 0.280 90 S C -2.447 172.008 174.600 -0.242 0.000 1.141 90 S CA -0.795 57.250 58.200 -0.259 0.000 0.883 90 S CB 2.028 65.177 63.200 -0.084 0.000 1.103 90 S HN 0.437 nan 8.310 nan 0.000 0.453 91 P HA 0.059 nan 4.420 nan 0.000 0.233 91 P C 0.102 177.376 177.300 -0.043 0.000 1.167 91 P CA 0.775 63.813 63.100 -0.104 0.000 0.770 91 P CB -0.390 31.271 31.700 -0.066 0.000 0.837 92 N N -0.465 118.211 118.700 -0.041 0.000 2.328 92 N HA 0.195 4.935 4.740 0.000 0.000 0.247 92 N C 1.004 176.501 175.510 -0.022 0.000 1.165 92 N CA -0.406 52.635 53.050 -0.014 0.000 0.873 92 N CB 0.604 39.092 38.487 0.002 0.000 1.125 92 N HN 0.075 nan 8.380 nan 0.000 0.513 93 G N -0.383 108.383 108.800 -0.057 0.000 2.574 93 G HA2 0.660 4.620 3.960 0.000 0.000 0.248 93 G HA3 0.660 4.620 3.960 0.000 0.000 0.248 93 G C 0.469 175.355 174.900 -0.024 0.000 1.422 93 G CA 0.122 45.181 45.100 -0.068 0.000 1.051 93 G HN 0.302 nan 8.290 nan 0.000 0.560 94 G N -2.464 106.333 108.800 -0.004 0.000 2.587 94 G HA2 0.483 4.443 3.960 0.000 0.000 0.212 94 G HA3 0.483 4.443 3.960 0.000 0.000 0.212 94 G C 0.913 175.943 174.900 0.217 0.000 1.327 94 G CA 0.522 45.679 45.100 0.095 0.000 0.898 94 G HN 2.786 nan 8.290 nan 0.000 0.551 95 G N -1.136 107.761 108.800 0.162 0.000 2.598 95 G HA2 0.228 4.188 3.960 0.000 0.000 0.244 95 G HA3 0.228 4.188 3.960 0.000 0.000 0.244 95 G C -0.180 174.694 174.900 -0.045 0.000 1.302 95 G CA 1.087 46.229 45.100 0.071 0.000 0.903 95 G HN 1.654 nan 8.290 nan 0.000 0.575 96 E N 1.014 121.000 120.200 -0.356 0.000 2.299 96 E HA 0.576 4.926 4.350 0.000 0.000 0.265 96 E C -2.301 173.673 176.600 -1.043 0.000 0.911 96 E CA -1.658 54.112 56.400 -1.050 0.000 0.789 96 E CB 2.455 31.626 29.700 -0.882 0.000 1.246 96 E HN 0.522 nan 8.360 nan 0.000 0.427 97 P HA 0.046 nan 4.420 nan 0.000 0.274 97 P C -0.486 176.483 177.300 -0.552 0.000 1.246 97 P CA -0.114 62.445 63.100 -0.902 0.000 0.795 97 P CB 0.967 31.999 31.700 -1.113 0.000 1.006 98 T N -4.165 110.197 114.554 -0.319 0.000 2.626 98 T HA 0.641 4.992 4.350 0.000 0.000 0.279 98 T C 0.549 175.147 174.700 -0.170 0.000 0.983 98 T CA 0.040 62.004 62.100 -0.227 0.000 1.059 98 T CB 0.840 69.617 68.868 -0.151 0.000 1.396 98 T HN 0.743 nan 8.240 nan 0.000 0.519 99 G N 0.617 109.347 108.800 -0.117 0.000 2.578 99 G HA2 0.065 4.025 3.960 0.000 0.000 0.275 99 G HA3 0.065 4.025 3.960 0.000 0.000 0.275 99 G C 1.175 176.021 174.900 -0.090 0.000 1.271 99 G CA 0.987 46.042 45.100 -0.076 0.000 0.941 99 G HN 1.821 nan 8.290 nan 0.000 0.564 100 A N -1.425 121.370 122.820 -0.042 0.000 1.972 100 A HA 0.205 4.525 4.320 0.000 0.000 0.219 100 A C 2.561 180.017 177.584 -0.213 0.000 1.169 100 A CA 2.642 54.665 52.037 -0.023 0.000 0.635 100 A CB -0.317 18.774 19.000 0.152 0.000 0.810 100 A HN 1.722 nan 8.150 nan 0.000 0.446 101 L N -0.151 120.842 121.223 -0.384 0.000 2.017 101 L HA -0.058 4.282 4.340 0.000 0.000 0.208 101 L C 2.629 179.232 176.870 -0.445 0.000 1.073 101 L CA 2.301 56.725 54.840 -0.694 0.000 0.745 101 L CB -0.870 40.890 42.059 -0.499 0.000 0.894 101 L HN 0.313 nan 8.230 nan 0.000 0.432 102 A N -0.705 121.908 122.820 -0.345 0.000 1.902 102 A HA -0.253 4.068 4.320 0.000 0.000 0.217 102 A C 2.245 179.702 177.584 -0.210 0.000 1.181 102 A CA 1.739 53.581 52.037 -0.326 0.000 0.623 102 A CB -0.781 18.030 19.000 -0.316 0.000 0.818 102 A HN 0.582 nan 8.150 nan 0.000 0.443 103 E N 0.183 120.285 120.200 -0.162 0.000 2.077 103 E HA -0.219 4.131 4.350 0.000 0.000 0.193 103 E C 1.879 178.439 176.600 -0.067 0.000 0.989 103 E CA 1.860 58.205 56.400 -0.092 0.000 0.800 103 E CB -0.258 29.406 29.700 -0.059 0.000 0.746 103 E HN 0.560 nan 8.360 nan 0.000 0.452 104 E N 0.096 120.240 120.200 -0.093 0.000 2.072 104 E HA -0.062 4.288 4.350 0.000 0.000 0.191 104 E C 2.038 178.643 176.600 0.009 0.000 0.985 104 E CA 1.294 57.675 56.400 -0.031 0.000 0.801 104 E CB -0.339 29.346 29.700 -0.025 0.000 0.750 104 E HN 0.444 nan 8.360 nan 0.000 0.452 105 I N 0.884 121.438 120.570 -0.026 0.000 2.226 105 I HA -0.279 3.891 4.170 0.000 0.000 0.245 105 I C 1.724 177.965 176.117 0.205 0.000 1.100 105 I CA 1.000 62.381 61.300 0.135 0.000 1.374 105 I CB -0.349 37.565 38.000 -0.144 0.000 1.057 105 I HN 0.154 nan 8.210 nan 0.000 0.413 106 N N 0.491 119.225 118.700 0.057 0.000 2.244 106 N HA -0.125 4.615 4.740 0.000 0.000 0.183 106 N C 2.004 177.543 175.510 0.050 0.000 1.016 106 N CA 1.719 54.806 53.050 0.060 0.000 0.866 106 N CB -0.279 38.209 38.487 0.001 0.000 0.980 106 N HN 0.398 nan 8.380 nan 0.000 0.430 107 S N -0.523 115.189 115.700 0.019 0.000 2.470 107 S HA 0.056 4.526 4.470 0.000 0.000 0.225 107 S C 1.976 176.549 174.600 -0.046 0.000 1.006 107 S CA 0.345 58.541 58.200 -0.007 0.000 0.934 107 S CB -0.196 62.998 63.200 -0.010 0.000 0.778 107 S HN 0.003 nan 8.310 nan 0.000 0.517 108 V N -0.134 119.726 119.914 -0.089 0.000 2.685 108 V HA 0.272 4.392 4.120 0.000 0.000 0.244 108 V C 1.332 177.142 176.094 -0.473 0.000 1.054 108 V CA 0.987 63.088 62.300 -0.331 0.000 1.076 108 V CB -0.594 30.909 31.823 -0.534 0.000 0.725 108 V HN 0.534 nan 8.190 nan 0.000 0.467 109 F N -0.011 119.990 119.950 0.086 0.000 2.678 109 F HA 0.569 5.096 4.527 0.000 0.000 0.305 109 F C 1.798 177.639 175.800 0.069 0.000 1.090 109 F CA 0.675 58.741 58.000 0.110 0.000 1.272 109 F CB 0.526 39.648 39.000 0.205 0.000 1.060 109 F HN 0.208 nan 8.300 nan 0.000 0.576 110 G N 0.585 109.483 108.800 0.163 0.000 2.579 110 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 110 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 110 G C 0.363 175.321 174.900 0.096 0.000 1.201 110 G CA 0.229 45.390 45.100 0.101 0.000 0.710 110 G HN 0.806 nan 8.290 nan 0.000 0.516 111 S N -1.631 114.152 115.700 0.138 0.000 2.636 111 S HA 0.623 5.093 4.470 0.000 0.000 0.266 111 S C 0.257 174.942 174.600 0.142 0.000 1.147 111 S CA 0.396 58.657 58.200 0.101 0.000 0.815 111 S CB 0.842 64.073 63.200 0.052 0.000 1.119 111 S HN 1.304 nan 8.310 nan 0.000 0.470 112 F N 1.669 121.568 119.950 -0.085 0.000 2.146 112 F HA 0.101 4.628 4.527 0.000 0.000 0.298 112 F C 1.583 177.310 175.800 -0.121 0.000 1.096 112 F CA 1.936 59.847 58.000 -0.149 0.000 1.275 112 F CB -0.838 37.994 39.000 -0.281 0.000 1.008 112 F HN 0.718 nan 8.300 nan 0.000 0.480 113 D N 0.172 120.435 120.400 -0.229 0.000 2.149 113 D HA -0.168 4.472 4.640 0.000 0.000 0.198 113 D C 2.169 178.303 176.300 -0.277 0.000 0.990 113 D CA 1.510 55.301 54.000 -0.349 0.000 0.839 113 D CB -0.139 40.556 40.800 -0.175 0.000 0.948 113 D HN 0.293 nan 8.370 nan 0.000 0.460 114 K N -0.517 119.815 120.400 -0.113 0.000 2.097 114 K HA -0.091 4.229 4.320 0.000 0.000 0.205 114 K C 1.938 178.504 176.600 -0.057 0.000 1.050 114 K CA 0.521 56.785 56.287 -0.038 0.000 0.938 114 K CB -0.202 32.340 32.500 0.071 0.000 0.718 114 K HN 0.162 nan 8.250 nan 0.000 0.442 115 F N 2.665 122.477 119.950 -0.229 0.000 2.102 115 F HA -0.184 4.344 4.527 0.000 0.000 0.298 115 F C 1.735 177.312 175.800 -0.372 0.000 1.105 115 F CA 1.545 59.294 58.000 -0.418 0.000 1.239 115 F CB -0.049 38.637 39.000 -0.523 0.000 0.991 115 F HN -0.186 nan 8.300 nan 0.000 0.474 116 K N 0.243 120.130 120.400 -0.855 0.000 2.103 116 K HA -0.197 4.124 4.320 0.000 0.000 0.207 116 K C 1.989 178.356 176.600 -0.388 0.000 1.048 116 K CA 1.924 57.632 56.287 -0.965 0.000 0.930 116 K CB -0.350 31.322 32.500 -1.379 0.000 0.716 116 K HN 0.466 nan 8.250 nan 0.000 0.444 117 E N 0.891 120.913 120.200 -0.297 0.000 2.077 117 E HA -0.201 4.149 4.350 0.000 0.000 0.193 117 E C 2.179 178.730 176.600 -0.082 0.000 0.989 117 E CA 1.121 57.442 56.400 -0.131 0.000 0.800 117 E CB 0.045 29.686 29.700 -0.098 0.000 0.746 117 E HN 0.338 nan 8.360 nan 0.000 0.452 118 Q N -0.240 119.496 119.800 -0.108 0.000 2.119 118 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 118 Q C 1.974 177.939 176.000 -0.059 0.000 0.972 118 Q CA 1.059 56.839 55.803 -0.039 0.000 0.847 118 Q CB -0.145 28.628 28.738 0.060 0.000 0.903 118 Q HN 0.245 nan 8.270 nan 0.000 0.433 119 F N 1.141 120.887 119.950 -0.340 0.000 2.146 119 F HA -0.142 4.385 4.527 0.000 0.000 0.298 119 F C 2.182 177.933 175.800 -0.081 0.000 1.096 119 F CA 1.238 59.096 58.000 -0.237 0.000 1.275 119 F CB -0.213 38.553 39.000 -0.390 0.000 1.008 119 F HN 0.003 nan 8.300 nan 0.000 0.480 120 A N 0.338 123.269 122.820 0.185 0.000 1.933 120 A HA -0.106 4.214 4.320 0.000 0.000 0.218 120 A C 2.365 179.915 177.584 -0.057 0.000 1.175 120 A CA 1.765 53.863 52.037 0.102 0.000 0.628 120 A CB -1.523 17.577 19.000 0.167 0.000 0.814 120 A HN 0.493 nan 8.150 nan 0.000 0.444 121 A N -0.219 122.568 122.820 -0.054 0.000 1.898 121 A HA 0.192 4.512 4.320 0.000 0.000 0.216 121 A C 2.495 180.018 177.584 -0.101 0.000 1.181 121 A CA 1.984 53.984 52.037 -0.062 0.000 0.620 121 A CB -0.956 18.024 19.000 -0.033 0.000 0.819 121 A HN 1.030 nan 8.150 nan 0.000 0.442 122 A N -0.155 122.574 122.820 -0.151 0.000 1.898 122 A HA 0.191 4.511 4.320 0.000 0.000 0.216 122 A C 2.483 179.916 177.584 -0.253 0.000 1.181 122 A CA 1.985 53.912 52.037 -0.183 0.000 0.620 122 A CB -0.945 17.921 19.000 -0.224 0.000 0.819 122 A HN 1.019 nan 8.150 nan 0.000 0.442 123 A N -0.320 122.276 122.820 -0.372 0.000 1.930 123 A HA 0.227 4.547 4.320 0.000 0.000 0.217 123 A C 2.403 179.842 177.584 -0.242 0.000 1.175 123 A CA 1.872 53.682 52.037 -0.378 0.000 0.627 123 A CB -0.785 17.940 19.000 -0.458 0.000 0.815 123 A HN 1.015 nan 8.150 nan 0.000 0.443 124 A N -0.842 121.870 122.820 -0.180 0.000 2.067 124 A HA 0.290 4.610 4.320 0.000 0.000 0.217 124 A C 2.155 179.691 177.584 -0.081 0.000 1.156 124 A CA 1.364 53.324 52.037 -0.128 0.000 0.683 124 A CB -0.831 18.112 19.000 -0.096 0.000 0.808 124 A HN 0.676 nan 8.150 nan 0.000 0.455 125 G N -0.765 107.991 108.800 -0.074 0.000 2.813 125 G HA2 0.075 4.035 3.960 0.000 0.000 0.209 125 G HA3 0.075 4.035 3.960 0.000 0.000 0.209 125 G C 0.870 175.769 174.900 -0.002 0.000 1.150 125 G CA 0.019 45.104 45.100 -0.026 0.000 0.785 125 G HN 0.414 nan 8.290 nan 0.000 0.535 126 R N 0.576 121.048 120.500 -0.047 0.000 2.343 126 R HA 0.213 4.554 4.340 0.000 0.000 0.326 126 R C -1.171 175.125 176.300 -0.006 0.000 1.055 126 R CA -1.398 54.681 56.100 -0.034 0.000 0.961 126 R CB -0.886 29.351 30.300 -0.106 0.000 0.978 126 R HN -0.010 nan 8.270 nan 0.000 0.443 127 F N 5.406 125.301 119.950 -0.091 0.000 2.420 127 F HA 0.499 5.026 4.527 0.000 0.000 0.352 127 F C 1.104 176.829 175.800 -0.125 0.000 1.108 127 F CA 1.351 59.296 58.000 -0.092 0.000 1.162 127 F CB 0.718 39.677 39.000 -0.070 0.000 1.118 127 F HN 0.900 nan 8.300 nan 0.000 0.510 128 G N 3.297 111.706 108.800 -0.652 0.000 2.568 128 G HA2 -0.158 3.802 3.960 0.000 0.000 0.222 128 G HA3 -0.158 3.802 3.960 0.000 0.000 0.222 128 G C -0.874 173.740 174.900 -0.476 0.000 1.321 128 G CA -0.517 44.270 45.100 -0.522 0.000 0.893 128 G HN 0.844 nan 8.290 nan 0.000 0.569 129 S N 0.272 115.608 115.700 -0.607 0.000 2.586 129 S HA 0.803 5.273 4.470 0.000 0.000 0.274 129 S C 0.774 175.007 174.600 -0.611 0.000 1.281 129 S CA 0.839 58.451 58.200 -0.979 0.000 1.035 129 S CB 1.239 63.274 63.200 -1.941 0.000 0.962 129 S HN 2.275 nan 8.310 nan 0.000 0.512 130 G N 0.432 108.963 108.800 -0.447 0.000 2.325 130 G HA2 0.449 4.410 3.960 0.000 0.000 0.295 130 G HA3 0.449 4.410 3.960 0.000 0.000 0.295 130 G C -2.597 172.286 174.900 -0.029 0.000 1.274 130 G CA -0.895 44.223 45.100 0.031 0.000 0.857 130 G HN 0.551 nan 8.290 nan 0.000 0.499 131 W N -0.315 120.885 121.300 -0.167 0.000 3.033 131 W HA 0.772 5.432 4.660 0.000 0.000 0.336 131 W C 0.062 176.177 176.519 -0.674 0.000 1.173 131 W CA -0.210 56.807 57.345 -0.546 0.000 1.185 131 W CB 2.424 31.343 29.460 -0.902 0.000 1.425 131 W HN 0.933 nan 8.180 nan 0.000 0.536 132 A N 1.557 124.005 122.820 -0.619 0.000 2.330 132 A HA 0.905 5.226 4.320 0.000 0.000 0.327 132 A C -1.864 175.424 177.584 -0.493 0.000 1.155 132 A CA -0.499 51.175 52.037 -0.605 0.000 0.803 132 A CB 0.532 18.971 19.000 -0.935 0.000 1.208 132 A HN 0.647 nan 8.150 nan 0.000 0.477 133 W N 0.810 122.156 121.300 0.077 0.000 2.962 133 W HA 0.604 5.264 4.660 0.000 0.000 0.341 133 W C -0.889 175.926 176.519 0.493 0.000 1.155 133 W CA -0.717 56.832 57.345 0.341 0.000 1.165 133 W CB 1.913 31.496 29.460 0.205 0.000 1.435 133 W HN 0.531 nan 8.180 nan 0.000 0.546 134 L N 3.941 125.669 121.223 0.841 0.000 2.319 134 L HA 0.805 5.145 4.340 0.000 0.000 0.281 134 L C -0.582 176.584 176.870 0.493 0.000 1.005 134 L CA -0.926 54.325 54.840 0.685 0.000 0.828 134 L CB 0.691 43.149 42.059 0.666 0.000 1.227 134 L HN 0.367 nan 8.230 nan 0.000 0.415 135 V N 2.781 122.928 119.914 0.388 0.000 3.155 135 V HA 0.759 4.880 4.120 0.000 0.000 0.313 135 V C -1.012 175.214 176.094 0.220 0.000 1.162 135 V CA -0.809 61.635 62.300 0.239 0.000 1.048 135 V CB 2.112 34.008 31.823 0.122 0.000 1.092 135 V HN 0.355 nan 8.190 nan 0.000 0.447 136 V N 2.652 122.650 119.914 0.139 0.000 2.304 136 V HA 0.439 4.559 4.120 0.000 0.000 0.278 136 V C -0.103 176.028 176.094 0.061 0.000 1.018 136 V CA -0.215 62.154 62.300 0.114 0.000 0.814 136 V CB 0.448 32.313 31.823 0.071 0.000 1.021 136 V HN 0.971 nan 8.190 nan 0.000 0.440 137 N N 4.905 123.646 118.700 0.069 0.000 2.444 137 N HA 0.242 4.982 4.740 0.000 0.000 0.262 137 N C 0.044 175.571 175.510 0.029 0.000 0.974 137 N CA -0.406 52.667 53.050 0.039 0.000 0.933 137 N CB 0.436 38.953 38.487 0.048 0.000 1.137 137 N HN 0.692 nan 8.380 nan 0.000 0.498 138 N N 2.948 121.655 118.700 0.011 0.000 2.735 138 N HA -0.183 4.557 4.740 0.000 0.000 0.248 138 N C 0.624 176.137 175.510 0.005 0.000 1.083 138 N CA 1.192 54.245 53.050 0.005 0.000 0.703 138 N CB -1.492 37.000 38.487 0.008 0.000 1.005 138 N HN 1.012 nan 8.380 nan 0.000 0.550 139 G N -1.035 107.767 108.800 0.002 0.000 2.143 139 G HA2 -0.338 3.622 3.960 0.000 0.000 0.248 139 G HA3 -0.338 3.622 3.960 0.000 0.000 0.248 139 G C -0.127 174.790 174.900 0.028 0.000 0.991 139 G CA 0.946 46.044 45.100 -0.004 0.000 0.689 139 G HN 0.559 nan 8.290 nan 0.000 0.522 140 K N -0.398 120.034 120.400 0.052 0.000 2.422 140 K HA 0.611 4.931 4.320 0.000 0.000 0.251 140 K C 0.336 177.011 176.600 0.125 0.000 0.933 140 K CA -1.006 55.328 56.287 0.078 0.000 0.798 140 K CB 2.029 34.554 32.500 0.042 0.000 1.238 140 K HN 0.099 nan 8.250 nan 0.000 0.428 141 L N 1.990 123.315 121.223 0.171 0.000 2.426 141 L HA 0.248 4.588 4.340 0.000 0.000 0.271 141 L C 0.198 177.221 176.870 0.256 0.000 1.169 141 L CA 0.504 55.504 54.840 0.266 0.000 0.836 141 L CB 0.447 42.719 42.059 0.355 0.000 1.112 141 L HN 0.725 nan 8.230 nan 0.000 0.465 142 E N 2.352 122.782 120.200 0.383 0.000 2.380 142 E HA 0.437 4.787 4.350 0.000 0.000 0.281 142 E C -1.640 175.255 176.600 0.492 0.000 0.999 142 E CA -0.693 55.939 56.400 0.385 0.000 0.800 142 E CB 2.110 31.942 29.700 0.219 0.000 1.228 142 E HN 0.425 nan 8.360 nan 0.000 0.436 143 I N 2.791 123.662 120.570 0.502 0.000 2.359 143 I HA 0.414 4.584 4.170 0.000 0.000 0.294 143 I C 0.077 176.365 176.117 0.285 0.000 0.987 143 I CA -0.191 61.373 61.300 0.439 0.000 1.225 143 I CB 1.716 39.963 38.000 0.413 0.000 1.366 143 I HN 0.627 nan 8.210 nan 0.000 0.466 144 T N 1.526 116.246 114.554 0.276 0.000 2.787 144 T HA 0.715 5.065 4.350 0.000 0.000 0.297 144 T C -0.630 174.210 174.700 0.233 0.000 1.221 144 T CA -0.790 61.442 62.100 0.221 0.000 1.006 144 T CB 1.911 70.911 68.868 0.219 0.000 1.328 144 T HN 0.583 nan 8.240 nan 0.000 0.509 145 S N -0.068 115.755 115.700 0.205 0.000 2.549 145 S HA 0.838 5.309 4.470 0.000 0.000 0.280 145 S C -0.590 174.162 174.600 0.252 0.000 1.109 145 S CA -0.515 57.796 58.200 0.186 0.000 0.905 145 S CB 1.619 64.834 63.200 0.024 0.000 1.081 145 S HN 1.512 nan 8.310 nan 0.000 0.477 146 T N -0.535 114.217 114.554 0.329 0.000 2.906 146 T HA 0.793 5.143 4.350 0.000 0.000 0.295 146 T C -3.295 171.553 174.700 0.246 0.000 1.061 146 T CA -2.054 60.228 62.100 0.302 0.000 1.000 146 T CB 1.754 70.872 68.868 0.416 0.000 1.103 146 T HN 0.536 nan 8.240 nan 0.000 0.486 147 P HA 0.298 nan 4.420 nan 0.000 0.284 147 P C 0.102 177.525 177.300 0.204 0.000 1.258 147 P CA -0.067 63.106 63.100 0.123 0.000 0.824 147 P CB 0.670 32.413 31.700 0.071 0.000 1.038 148 N N 0.370 119.162 118.700 0.153 0.000 1.194 148 N HA -0.260 4.481 4.740 0.000 0.000 0.131 148 N C 0.594 176.559 175.510 0.759 0.000 0.688 148 N CA 1.236 54.522 53.050 0.393 0.000 0.927 148 N CB -1.233 37.418 38.487 0.273 0.000 1.224 148 N HN 0.556 nan 8.380 nan 0.000 0.529 149 Q N 1.264 121.360 119.800 0.494 0.000 2.188 149 Q HA 0.229 4.569 4.340 0.000 0.000 0.212 149 Q C -1.172 174.886 176.000 0.097 0.000 0.846 149 Q CA 0.200 56.163 55.803 0.267 0.000 0.989 149 Q CB 0.075 28.825 28.738 0.019 0.000 1.114 149 Q HN 0.379 nan 8.270 nan 0.000 0.488 150 D N 1.136 121.628 120.400 0.153 0.000 2.443 150 D HA 0.049 4.689 4.640 0.000 0.000 0.239 150 D C -0.048 176.259 176.300 0.011 0.000 1.136 150 D CA 0.473 54.513 54.000 0.066 0.000 0.879 150 D CB 0.962 41.816 40.800 0.090 0.000 1.195 150 D HN -0.099 nan 8.370 nan 0.000 0.443 151 S N 1.136 116.766 115.700 -0.116 0.000 2.503 151 S HA 0.463 4.933 4.470 0.000 0.000 0.301 151 S C -2.020 172.377 174.600 -0.338 0.000 1.087 151 S CA -1.709 56.305 58.200 -0.310 0.000 1.042 151 S CB 1.631 64.626 63.200 -0.342 0.000 1.043 151 S HN 0.007 nan 8.310 nan 0.000 0.489 152 P HA 0.026 nan 4.420 nan 0.000 0.222 152 P C 1.257 178.392 177.300 -0.276 0.000 1.147 152 P CA 0.736 63.596 63.100 -0.400 0.000 0.790 152 P CB 0.052 31.416 31.700 -0.560 0.000 0.780 153 L N -1.107 119.933 121.223 -0.307 0.000 2.127 153 L HA -0.168 4.172 4.340 0.000 0.000 0.211 153 L C 1.996 178.783 176.870 -0.137 0.000 1.089 153 L CA 1.383 56.102 54.840 -0.203 0.000 0.757 153 L CB -0.874 41.062 42.059 -0.205 0.000 0.899 153 L HN -0.004 nan 8.230 nan 0.000 0.434 154 S N -0.989 114.632 115.700 -0.132 0.000 2.515 154 S HA -0.120 4.351 4.470 0.000 0.000 0.231 154 S C 1.461 176.022 174.600 -0.065 0.000 0.987 154 S CA 0.733 58.883 58.200 -0.085 0.000 0.936 154 S CB -0.041 63.115 63.200 -0.072 0.000 0.766 154 S HN 0.290 nan 8.310 nan 0.000 0.528 155 E N 0.284 120.438 120.200 -0.075 0.000 2.624 155 E HA 0.337 4.687 4.350 0.000 0.000 0.210 155 E C 0.867 177.438 176.600 -0.049 0.000 0.997 155 E CA 0.091 56.460 56.400 -0.051 0.000 0.999 155 E CB -0.036 29.637 29.700 -0.044 0.000 1.040 155 E HN 0.302 nan 8.360 nan 0.000 0.469 156 G N 1.261 110.026 108.800 -0.059 0.000 2.147 156 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 156 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 156 G C -0.070 174.799 174.900 -0.053 0.000 1.005 156 G CA 0.521 45.591 45.100 -0.050 0.000 0.713 156 G HN 0.232 nan 8.290 nan 0.000 0.515 157 K N 0.178 120.531 120.400 -0.078 0.000 2.207 157 K HA 0.622 4.942 4.320 0.000 0.000 0.255 157 K C -0.462 176.071 176.600 -0.112 0.000 0.941 157 K CA -0.580 55.662 56.287 -0.075 0.000 0.825 157 K CB 1.743 34.197 32.500 -0.077 0.000 1.119 157 K HN 0.048 nan 8.250 nan 0.000 0.430 158 T N 4.625 119.135 114.554 -0.072 0.000 2.770 158 T HA 0.265 4.615 4.350 0.000 0.000 0.297 158 T C -2.437 172.232 174.700 -0.052 0.000 0.997 158 T CA -1.604 60.450 62.100 -0.078 0.000 0.949 158 T CB 0.889 69.733 68.868 -0.039 0.000 0.941 158 T HN 0.371 nan 8.240 nan 0.000 0.457 159 P HA 0.288 nan 4.420 nan 0.000 0.280 159 P C 0.363 177.728 177.300 0.107 0.000 1.244 159 P CA -0.440 62.638 63.100 -0.037 0.000 0.784 159 P CB 0.952 32.445 31.700 -0.344 0.000 0.913 160 I N 0.027 120.736 120.570 0.232 0.000 4.327 160 I HA 0.426 4.597 4.170 0.000 0.000 0.331 160 I C -0.321 175.954 176.117 0.263 0.000 1.348 160 I CA -0.177 61.260 61.300 0.227 0.000 1.152 160 I CB 0.618 38.767 38.000 0.249 0.000 1.151 160 I HN 0.082 nan 8.210 nan 0.000 0.410 161 L N 1.552 123.002 121.223 0.378 0.000 2.526 161 L HA 0.912 5.253 4.340 0.000 0.000 0.263 161 L C -0.935 176.290 176.870 0.592 0.000 0.943 161 L CA -0.202 54.868 54.840 0.384 0.000 0.859 161 L CB 1.971 44.213 42.059 0.305 0.000 1.313 161 L HN 0.154 nan 8.230 nan 0.000 0.406 162 G N 3.341 112.450 108.800 0.514 0.000 2.659 162 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 162 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 162 G C -2.545 172.478 174.900 0.206 0.000 1.369 162 G CA -0.616 44.666 45.100 0.303 0.000 0.937 162 G HN 0.726 nan 8.290 nan 0.000 0.485 163 L N 1.115 122.242 121.223 -0.159 0.000 2.406 163 L HA 0.581 4.922 4.340 0.000 0.000 0.272 163 L C -1.041 175.259 176.870 -0.950 0.000 0.980 163 L CA -0.837 53.644 54.840 -0.598 0.000 0.831 163 L CB 2.028 43.650 42.059 -0.729 0.000 1.253 163 L HN 0.476 nan 8.230 nan 0.000 0.406 164 D N 3.325 122.796 120.400 -1.550 0.000 2.339 164 D HA 0.187 4.827 4.640 0.000 0.000 0.256 164 D C 0.582 176.370 176.300 -0.853 0.000 1.214 164 D CA 0.050 52.843 54.000 -2.012 0.000 0.877 164 D CB 1.249 40.724 40.800 -2.208 0.000 1.111 164 D HN 0.393 nan 8.370 nan 0.000 0.478 165 V N 2.883 122.378 119.914 -0.699 0.000 3.621 165 V HA 0.177 4.297 4.120 0.000 0.000 0.285 165 V C 0.479 176.478 176.094 -0.160 0.000 1.346 165 V CA -0.780 61.349 62.300 -0.284 0.000 1.104 165 V CB -1.130 30.516 31.823 -0.295 0.000 0.913 165 V HN 0.434 nan 8.190 nan 0.000 0.432 166 W N 1.679 122.611 121.300 -0.614 0.000 2.193 166 W HA 0.213 4.873 4.660 0.000 0.000 0.338 166 W C 1.555 177.646 176.519 -0.714 0.000 1.310 166 W CA -0.179 56.770 57.345 -0.661 0.000 1.243 166 W CB 0.234 29.077 29.460 -1.027 0.000 1.165 166 W HN 0.172 nan 8.180 nan 0.000 0.566 167 E N 0.606 120.516 120.200 -0.483 0.000 2.160 167 E HA -0.289 4.062 4.350 0.000 0.000 0.195 167 E C 1.979 178.176 176.600 -0.671 0.000 0.991 167 E CA 1.632 57.558 56.400 -0.790 0.000 0.810 167 E CB -0.261 29.108 29.700 -0.550 0.000 0.742 167 E HN 0.654 nan 8.360 nan 0.000 0.466 168 H N -0.696 118.168 119.070 -0.344 0.000 2.489 168 H HA 0.086 4.642 4.556 0.000 0.000 0.293 168 H C 1.805 176.876 175.328 -0.428 0.000 1.066 168 H CA 0.796 56.635 56.048 -0.347 0.000 1.305 168 H CB -0.021 29.458 29.762 -0.472 0.000 1.386 168 H HN 0.118 nan 8.280 nan 0.000 0.551 169 A N 0.922 123.498 122.820 -0.407 0.000 2.119 169 A HA -0.066 4.254 4.320 0.000 0.000 0.217 169 A C 1.406 178.857 177.584 -0.223 0.000 1.153 169 A CA 0.954 52.839 52.037 -0.254 0.000 0.692 169 A CB -0.588 18.285 19.000 -0.211 0.000 0.799 169 A HN 0.793 nan 8.150 nan 0.000 0.458 170 Y N -7.606 112.462 120.300 -0.387 0.000 2.795 170 Y HA 0.374 4.924 4.550 0.001 0.000 0.274 170 Y C 1.327 177.197 175.900 -0.050 0.000 1.035 170 Y CA -0.689 57.198 58.100 -0.354 0.000 1.252 170 Y CB -0.296 37.535 38.460 -1.048 0.000 1.399 170 Y HN -0.010 nan 8.280 nan 0.000 0.579 171 Y N 1.821 121.866 120.300 -0.425 0.000 2.224 171 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 171 Y C 2.052 177.924 175.900 -0.047 0.000 1.146 171 Y CA 2.122 60.087 58.100 -0.225 0.000 1.182 171 Y CB -0.128 38.156 38.460 -0.292 0.000 0.983 171 Y HN 0.237 nan 8.280 nan 0.000 0.524 172 L N -0.265 120.979 121.223 0.035 0.000 2.083 172 L HA -0.269 4.071 4.340 0.000 0.000 0.209 172 L C 2.281 179.107 176.870 -0.072 0.000 1.083 172 L CA 1.849 56.693 54.840 0.007 0.000 0.752 172 L CB -0.491 41.594 42.059 0.045 0.000 0.899 172 L HN 0.341 nan 8.230 nan 0.000 0.433 173 N N -1.241 117.407 118.700 -0.087 0.000 2.368 173 N HA -0.059 4.681 4.740 0.000 0.000 0.178 173 N C 1.251 176.483 175.510 -0.464 0.000 1.076 173 N CA 0.466 53.347 53.050 -0.281 0.000 0.889 173 N CB 0.638 38.912 38.487 -0.355 0.000 1.040 173 N HN 0.288 nan 8.380 nan 0.000 0.463 174 Y N 0.520 120.795 120.300 -0.043 0.000 2.453 174 Y HA 0.246 4.796 4.550 0.000 0.000 0.247 174 Y C 0.871 176.667 175.900 -0.172 0.000 1.124 174 Y CA -0.442 57.635 58.100 -0.038 0.000 1.243 174 Y CB 0.526 39.025 38.460 0.064 0.000 1.213 174 Y HN -0.146 nan 8.280 nan 0.000 0.523 175 Q N 0.280 119.861 119.800 -0.365 0.000 1.795 175 Q HA -0.396 3.944 4.340 0.000 0.000 0.404 175 Q C 1.106 176.806 176.000 -0.501 0.000 0.847 175 Q CA 2.126 57.288 55.803 -1.069 0.000 0.799 175 Q CB -1.143 27.246 28.738 -0.582 0.000 3.822 175 Q HN 0.675 nan 8.270 nan 0.000 0.742 176 N N -0.091 118.515 118.700 -0.156 0.000 2.550 176 N HA -0.071 4.669 4.740 0.000 0.000 0.186 176 N C 0.067 175.645 175.510 0.112 0.000 1.110 176 N CA 0.852 53.992 53.050 0.149 0.000 0.912 176 N CB -0.039 38.525 38.487 0.128 0.000 0.968 176 N HN 0.243 nan 8.380 nan 0.000 0.448 177 R N 0.988 121.532 120.500 0.073 0.000 4.860 177 R HA 0.120 4.460 4.340 0.000 0.000 0.191 177 R C 1.092 177.345 176.300 -0.079 0.000 1.936 177 R CA -0.250 55.874 56.100 0.039 0.000 1.609 177 R CB -0.097 30.261 30.300 0.096 0.000 1.392 177 R HN 0.353 nan 8.270 nan 0.000 0.844 178 R N 1.476 121.848 120.500 -0.214 0.000 2.117 178 R HA -0.125 4.216 4.340 0.000 0.000 0.243 178 R C -0.873 175.217 176.300 -0.350 0.000 1.143 178 R CA 1.452 57.211 56.100 -0.569 0.000 0.968 178 R CB -0.529 29.435 30.300 -0.559 0.000 0.863 178 R HN 0.219 nan 8.270 nan 0.000 0.444 179 P HA -0.107 nan 4.420 nan 0.000 0.218 179 P C 0.295 177.516 177.300 -0.132 0.000 1.148 179 P CA 1.269 64.287 63.100 -0.137 0.000 0.822 179 P CB -0.023 31.637 31.700 -0.067 0.000 0.784 180 D N -2.127 118.203 120.400 -0.117 0.000 2.178 180 D HA -0.166 4.474 4.640 0.000 0.000 0.202 180 D C 1.778 177.882 176.300 -0.327 0.000 0.974 180 D CA 0.995 54.955 54.000 -0.067 0.000 0.841 180 D CB -0.736 40.150 40.800 0.144 0.000 0.953 180 D HN 0.225 nan 8.370 nan 0.000 0.478 181 Y N 1.487 121.266 120.300 -0.869 0.000 2.163 181 Y HA -0.084 4.466 4.550 0.001 0.000 0.288 181 Y C 2.087 177.661 175.900 -0.543 0.000 1.136 181 Y CA 1.103 58.509 58.100 -1.157 0.000 1.147 181 Y CB -0.483 37.302 38.460 -1.125 0.000 0.987 181 Y HN -0.134 nan 8.280 nan 0.000 0.509 182 I N -0.375 119.860 120.570 -0.558 0.000 2.264 182 I HA -0.331 3.840 4.170 0.000 0.000 0.248 182 I C 2.384 178.278 176.117 -0.372 0.000 1.111 182 I CA 1.616 62.588 61.300 -0.547 0.000 1.382 182 I CB -0.543 37.270 38.000 -0.312 0.000 1.060 182 I HN 0.167 nan 8.210 nan 0.000 0.418 183 S N 0.726 116.333 115.700 -0.154 0.000 2.368 183 S HA -0.095 4.376 4.470 0.000 0.000 0.224 183 S C 2.251 176.876 174.600 0.042 0.000 1.029 183 S CA 1.226 59.466 58.200 0.066 0.000 0.988 183 S CB -0.291 62.965 63.200 0.093 0.000 0.838 183 S HN 0.544 nan 8.310 nan 0.000 0.462 184 A N 0.920 123.719 122.820 -0.035 0.000 2.015 184 A HA -0.011 4.309 4.320 0.000 0.000 0.219 184 A C 1.792 179.326 177.584 -0.083 0.000 1.163 184 A CA 0.955 53.025 52.037 0.055 0.000 0.646 184 A CB -0.793 18.357 19.000 0.250 0.000 0.806 184 A HN 0.465 nan 8.150 nan 0.000 0.448 185 F N -0.141 119.532 119.950 -0.462 0.000 2.120 185 F HA -0.240 4.287 4.527 0.001 0.000 0.300 185 F C 1.833 177.364 175.800 -0.448 0.000 1.095 185 F CA 1.533 59.184 58.000 -0.582 0.000 1.249 185 F CB -0.792 37.652 39.000 -0.927 0.000 0.995 185 F HN 0.451 nan 8.300 nan 0.000 0.480 186 W N 0.669 121.841 121.300 -0.213 0.000 2.387 186 W HA -0.205 4.455 4.660 0.001 0.000 0.272 186 W C 2.034 178.415 176.519 -0.230 0.000 1.224 186 W CA 0.701 57.909 57.345 -0.229 0.000 1.210 186 W CB -0.705 28.733 29.460 -0.036 0.000 1.125 186 W HN -0.002 nan 8.180 nan 0.000 0.572 187 N N 0.215 118.827 118.700 -0.145 0.000 2.457 187 N HA -0.078 4.662 4.740 0.000 0.000 0.180 187 N C 1.451 176.769 175.510 -0.321 0.000 1.050 187 N CA 1.650 54.524 53.050 -0.292 0.000 0.906 187 N CB -0.018 38.015 38.487 -0.756 0.000 0.968 187 N HN 0.271 nan 8.380 nan 0.000 0.445 188 V N -3.042 116.655 119.914 -0.362 0.000 3.346 188 V HA 0.293 4.413 4.120 0.000 0.000 0.309 188 V C 0.585 176.433 176.094 -0.411 0.000 1.457 188 V CA -0.340 61.771 62.300 -0.315 0.000 1.069 188 V CB -0.036 31.647 31.823 -0.233 0.000 0.944 188 V HN -0.268 nan 8.190 nan 0.000 0.449 189 V N 2.712 122.282 119.914 -0.574 0.000 2.585 189 V HA 0.080 4.200 4.120 0.000 0.000 0.296 189 V C 0.702 176.445 176.094 -0.585 0.000 1.035 189 V CA 0.486 62.327 62.300 -0.765 0.000 1.084 189 V CB 0.563 31.737 31.823 -1.081 0.000 0.953 189 V HN 0.727 nan 8.190 nan 0.000 0.483 190 N N 3.519 121.930 118.700 -0.482 0.000 2.719 190 N HA 0.130 4.870 4.740 0.000 0.000 0.243 190 N C 0.546 175.888 175.510 -0.279 0.000 1.104 190 N CA -0.473 52.417 53.050 -0.267 0.000 0.981 190 N CB 0.238 38.647 38.487 -0.131 0.000 1.290 190 N HN 0.746 nan 8.380 nan 0.000 0.513 191 W N 1.660 122.923 121.300 -0.062 0.000 2.392 191 W HA -0.098 4.562 4.660 0.001 0.000 0.279 191 W C 1.630 178.115 176.519 -0.057 0.000 1.225 191 W CA -0.026 57.274 57.345 -0.075 0.000 1.233 191 W CB 0.231 29.607 29.460 -0.140 0.000 1.122 191 W HN 0.534 nan 8.180 nan 0.000 0.561 192 D N 0.082 120.559 120.400 0.128 0.000 2.144 192 D HA -0.184 4.456 4.640 0.000 0.000 0.200 192 D C 1.830 178.173 176.300 0.072 0.000 0.978 192 D CA 1.522 55.574 54.000 0.085 0.000 0.833 192 D CB -0.258 40.575 40.800 0.054 0.000 0.961 192 D HN 0.200 nan 8.370 nan 0.000 0.470 193 E N 0.799 121.026 120.200 0.044 0.000 2.072 193 E HA -0.093 4.257 4.350 0.000 0.000 0.190 193 E C 2.094 178.734 176.600 0.067 0.000 0.982 193 E CA 0.490 56.917 56.400 0.045 0.000 0.803 193 E CB -0.194 29.520 29.700 0.022 0.000 0.755 193 E HN -0.017 nan 8.360 nan 0.000 0.453 194 V N 0.972 120.920 119.914 0.057 0.000 2.343 194 V HA -0.267 3.853 4.120 0.000 0.000 0.247 194 V C 2.390 178.593 176.094 0.182 0.000 1.051 194 V CA 1.844 64.213 62.300 0.114 0.000 1.036 194 V CB -1.008 30.884 31.823 0.115 0.000 0.654 194 V HN 0.440 nan 8.190 nan 0.000 0.451 195 A N 0.004 122.925 122.820 0.169 0.000 1.933 195 A HA -0.224 4.097 4.320 0.000 0.000 0.218 195 A C 2.367 180.062 177.584 0.185 0.000 1.175 195 A CA 1.829 53.962 52.037 0.160 0.000 0.628 195 A CB -0.450 18.610 19.000 0.099 0.000 0.814 195 A HN 0.531 nan 8.150 nan 0.000 0.444 196 R N -0.478 120.101 120.500 0.132 0.000 2.075 196 R HA 0.017 4.358 4.340 0.000 0.000 0.232 196 R C 2.001 178.367 176.300 0.111 0.000 1.126 196 R CA 1.386 57.550 56.100 0.106 0.000 0.963 196 R CB -0.477 29.868 30.300 0.075 0.000 0.858 196 R HN 0.496 nan 8.270 nan 0.000 0.435 197 L N -0.620 120.678 121.223 0.125 0.000 2.093 197 L HA -0.192 4.148 4.340 0.000 0.000 0.208 197 L C 2.365 179.318 176.870 0.138 0.000 1.085 197 L CA 1.120 56.028 54.840 0.113 0.000 0.755 197 L CB -0.525 41.605 42.059 0.120 0.000 0.904 197 L HN 0.202 nan 8.230 nan 0.000 0.435 198 Y N 0.865 121.203 120.300 0.064 0.000 2.128 198 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 198 Y C 2.795 178.720 175.900 0.043 0.000 1.154 198 Y CA 1.849 59.987 58.100 0.062 0.000 1.149 198 Y CB -0.299 38.202 38.460 0.068 0.000 0.976 198 Y HN 0.053 nan 8.280 nan 0.000 0.505 199 S N 0.338 116.072 115.700 0.055 0.000 2.370 199 S HA -0.214 4.256 4.470 0.000 0.000 0.226 199 S C 1.725 176.275 174.600 -0.085 0.000 1.033 199 S CA 1.682 59.852 58.200 -0.049 0.000 1.011 199 S CB -0.347 62.884 63.200 0.052 0.000 0.852 199 S HN 0.596 nan 8.310 nan 0.000 0.457 200 E N 0.727 120.908 120.200 -0.031 0.000 2.274 200 E HA -0.031 4.320 4.350 0.000 0.000 0.194 200 E C 1.359 177.924 176.600 -0.057 0.000 0.996 200 E CA 0.576 56.957 56.400 -0.031 0.000 0.840 200 E CB -0.145 29.555 29.700 -0.000 0.000 0.772 200 E HN 0.503 nan 8.360 nan 0.000 0.491 201 R N 0.000 120.448 120.500 -0.087 0.000 2.786 201 R HA 0.000 4.340 4.340 0.000 0.000 0.208 201 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 201 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535