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 1h4m_1_X DATA FIRST_RESID 1 DATA SEQUENCE MDDFASLPLV IEPADLQARL SAPELILVDL TSAARYAEGH IPGARFVDPK DATA SEQUENCE RTQLGQPPAP GLQPPREQLE SLFGELGHRP EAVYVVYDDE GGGWAGRFIW DATA SEQUENCE LLDVIGQQRY HYLNGGLTAW LAEDRPLSRE LPAPAGGPVA LSLHDEPTAS DATA SEQUENCE RDYLLGRLGA ADLAIWDARS PQEYRGEKVL AAKGGHIPGA VNFEWTAAMD DATA SEQUENCE PSRALRIRTD IAGRLEELGI TPDKEIVTHC QTHHRSGLTY LIAKALGYPR DATA SEQUENCE VKGYAGSWGE WGNHPDTPVE L 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 0.000 176.419 176.300 0.199 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.711 32.600 0.184 0.000 1.302 2 D N 1.146 121.633 120.400 0.146 0.000 3.424 2 D HA -0.291 4.346 4.640 -0.004 0.000 0.162 2 D C 0.352 176.738 176.300 0.145 0.000 1.055 2 D CA 2.307 56.393 54.000 0.143 0.000 1.016 2 D CB -0.499 40.383 40.800 0.137 0.000 0.500 2 D HN 0.614 nan 8.370 nan 0.000 0.501 3 D N -0.963 119.516 120.400 0.132 0.000 2.384 3 D HA -0.064 4.574 4.640 -0.004 0.000 0.222 3 D C 1.518 177.710 176.300 -0.180 0.000 0.976 3 D CA 0.636 54.611 54.000 -0.043 0.000 0.915 3 D CB -0.316 40.398 40.800 -0.142 0.000 0.896 3 D HN 0.238 nan 8.370 nan 0.000 0.523 4 F N -0.827 119.138 119.950 0.024 0.000 2.704 4 F HA 0.378 4.903 4.527 -0.004 0.000 0.304 4 F C 2.197 178.035 175.800 0.064 0.000 1.094 4 F CA 0.041 58.032 58.000 -0.014 0.000 1.275 4 F CB -0.118 38.885 39.000 0.005 0.000 1.073 4 F HN -0.089 nan 8.300 nan 0.000 0.586 5 A N 0.290 123.252 122.820 0.238 0.000 1.948 5 A HA -0.251 4.067 4.320 -0.004 0.000 0.220 5 A C 2.326 179.994 177.584 0.140 0.000 1.177 5 A CA 2.260 54.408 52.037 0.184 0.000 0.636 5 A CB -1.083 17.991 19.000 0.123 0.000 0.815 5 A HN 0.371 nan 8.150 nan 0.000 0.449 6 S N -1.027 114.726 115.700 0.088 0.000 2.561 6 S HA 0.234 4.701 4.470 -0.004 0.000 0.225 6 S C 0.573 175.220 174.600 0.079 0.000 0.977 6 S CA -0.075 58.163 58.200 0.064 0.000 0.926 6 S CB -0.616 62.599 63.200 0.025 0.000 0.769 6 S HN 0.372 nan 8.310 nan 0.000 0.533 7 L N 2.360 123.648 121.223 0.108 0.000 2.379 7 L HA 0.503 4.841 4.340 -0.004 0.000 0.269 7 L C -1.814 175.197 176.870 0.234 0.000 1.084 7 L CA -2.440 52.474 54.840 0.123 0.000 0.802 7 L CB 0.409 42.482 42.059 0.025 0.000 1.175 7 L HN 0.074 nan 8.230 nan 0.000 0.448 8 P HA 0.096 nan 4.420 nan 0.000 0.289 8 P C 0.740 178.247 177.300 0.345 0.000 1.299 8 P CA -0.573 62.660 63.100 0.221 0.000 0.766 8 P CB 1.156 32.954 31.700 0.164 0.000 1.226 9 L N -0.031 121.345 121.223 0.255 0.000 1.994 9 L HA -0.045 4.293 4.340 -0.004 0.000 0.208 9 L C 0.592 177.709 176.870 0.411 0.000 1.071 9 L CA 1.437 56.443 54.840 0.278 0.000 0.745 9 L CB -0.307 41.875 42.059 0.206 0.000 0.892 9 L HN 0.005 nan 8.230 nan 0.000 0.431 10 V N 2.526 122.642 119.914 0.338 0.000 2.405 10 V HA 0.138 4.256 4.120 -0.004 0.000 0.264 10 V C 0.350 176.593 176.094 0.250 0.000 1.048 10 V CA -0.068 62.435 62.300 0.338 0.000 0.966 10 V CB 0.446 32.467 31.823 0.331 0.000 1.015 10 V HN 0.237 nan 8.190 nan 0.000 0.477 11 I N 1.761 122.460 120.570 0.215 0.000 2.982 11 I HA 0.767 4.934 4.170 -0.004 0.000 0.312 11 I C -0.119 176.052 176.117 0.090 0.000 1.041 11 I CA -0.882 60.505 61.300 0.145 0.000 1.053 11 I CB 1.909 39.992 38.000 0.138 0.000 1.248 11 I HN 0.305 nan 8.210 nan 0.000 0.471 12 E N 2.459 122.705 120.200 0.076 0.000 2.232 12 E HA 0.334 4.681 4.350 -0.004 0.000 0.265 12 E C -2.034 174.619 176.600 0.088 0.000 1.001 12 E CA -1.830 54.606 56.400 0.061 0.000 0.870 12 E CB 1.214 30.938 29.700 0.040 0.000 1.175 12 E HN 0.421 nan 8.360 nan 0.000 0.407 13 P HA -0.223 nan 4.420 nan 0.000 0.216 13 P C 1.049 178.390 177.300 0.068 0.000 1.154 13 P CA 2.275 65.471 63.100 0.161 0.000 0.865 13 P CB 0.140 31.845 31.700 0.009 0.000 0.789 14 A N -0.167 122.643 122.820 -0.016 0.000 1.940 14 A HA -0.231 4.086 4.320 -0.004 0.000 0.219 14 A C 1.959 179.549 177.584 0.010 0.000 1.176 14 A CA 2.088 54.104 52.037 -0.035 0.000 0.631 14 A CB -1.303 17.669 19.000 -0.048 0.000 0.814 14 A HN 0.146 nan 8.150 nan 0.000 0.446 15 D N -0.369 120.049 120.400 0.030 0.000 2.117 15 D HA -0.119 4.518 4.640 -0.004 0.000 0.198 15 D C 1.872 178.189 176.300 0.029 0.000 0.982 15 D CA 1.314 55.317 54.000 0.005 0.000 0.828 15 D CB -0.438 40.362 40.800 0.001 0.000 0.967 15 D HN 0.394 nan 8.370 nan 0.000 0.464 16 L N 1.063 122.371 121.223 0.143 0.000 2.027 16 L HA -0.164 4.174 4.340 -0.004 0.000 0.206 16 L C 2.370 179.383 176.870 0.239 0.000 1.074 16 L CA 1.735 56.711 54.840 0.226 0.000 0.745 16 L CB -0.731 41.497 42.059 0.282 0.000 0.898 16 L HN -0.071 nan 8.230 nan 0.000 0.433 17 Q N -0.717 119.269 119.800 0.309 0.000 2.181 17 Q HA -0.210 4.128 4.340 -0.004 0.000 0.205 17 Q C 2.006 178.082 176.000 0.127 0.000 0.980 17 Q CA 1.719 57.700 55.803 0.298 0.000 0.862 17 Q CB -0.215 28.579 28.738 0.095 0.000 0.905 17 Q HN 0.664 nan 8.270 nan 0.000 0.429 18 A N 0.344 123.194 122.820 0.049 0.000 2.121 18 A HA -0.073 4.244 4.320 -0.004 0.000 0.218 18 A C 1.510 179.076 177.584 -0.031 0.000 1.154 18 A CA 0.950 52.982 52.037 -0.009 0.000 0.679 18 A CB -0.030 18.940 19.000 -0.049 0.000 0.795 18 A HN 0.318 nan 8.150 nan 0.000 0.458 19 R N -0.976 119.509 120.500 -0.026 0.000 2.543 19 R HA 0.384 4.722 4.340 -0.004 0.000 0.323 19 R C 0.842 177.199 176.300 0.094 0.000 1.002 19 R CA -0.215 55.839 56.100 -0.077 0.000 1.106 19 R CB 0.042 30.080 30.300 -0.437 0.000 1.280 19 R HN 0.374 nan 8.270 nan 0.000 0.549 20 L N 0.650 121.946 121.223 0.122 0.000 2.187 20 L HA -0.146 4.191 4.340 -0.004 0.000 0.213 20 L C 1.953 178.897 176.870 0.123 0.000 1.100 20 L CA 1.611 56.538 54.840 0.144 0.000 0.765 20 L CB -0.203 41.935 42.059 0.132 0.000 0.904 20 L HN 0.205 nan 8.230 nan 0.000 0.437 21 S N -0.735 115.021 115.700 0.093 0.000 2.614 21 S HA 0.315 4.783 4.470 -0.004 0.000 0.230 21 S C 0.767 175.417 174.600 0.084 0.000 0.952 21 S CA -0.288 57.959 58.200 0.078 0.000 0.949 21 S CB -0.086 63.148 63.200 0.055 0.000 0.786 21 S HN 0.183 nan 8.310 nan 0.000 0.478 22 A N 3.259 126.154 122.820 0.126 0.000 2.492 22 A HA 0.493 4.810 4.320 -0.004 0.000 0.254 22 A C -0.788 176.879 177.584 0.138 0.000 1.091 22 A CA -1.353 50.775 52.037 0.153 0.000 0.768 22 A CB 0.198 19.375 19.000 0.296 0.000 1.028 22 A HN 0.406 nan 8.150 nan 0.000 0.498 23 P HA -0.142 nan 4.420 nan 0.000 0.223 23 P C 0.868 178.200 177.300 0.053 0.000 1.151 23 P CA 1.178 64.317 63.100 0.064 0.000 0.787 23 P CB 0.238 31.966 31.700 0.048 0.000 0.788 24 E N -0.315 119.931 120.200 0.077 0.000 2.489 24 E HA -0.006 4.341 4.350 -0.004 0.000 0.193 24 E C 0.558 177.143 176.600 -0.026 0.000 1.057 24 E CA -0.298 56.121 56.400 0.032 0.000 0.866 24 E CB -0.643 29.094 29.700 0.062 0.000 0.916 24 E HN 0.189 nan 8.360 nan 0.000 0.500 25 L N 2.069 123.306 121.223 0.023 0.000 2.410 25 L HA 0.203 4.541 4.340 -0.004 0.000 0.273 25 L C -0.243 176.561 176.870 -0.110 0.000 1.144 25 L CA 0.100 54.899 54.840 -0.070 0.000 0.863 25 L CB 0.362 42.471 42.059 0.083 0.000 1.140 25 L HN 0.014 nan 8.230 nan 0.000 0.463 26 I N 6.955 127.387 120.570 -0.229 0.000 2.388 26 I HA 0.170 4.338 4.170 -0.004 0.000 0.281 26 I C -0.746 175.326 176.117 -0.074 0.000 1.046 26 I CA -0.731 60.434 61.300 -0.225 0.000 1.187 26 I CB 1.155 38.815 38.000 -0.567 0.000 1.351 26 I HN 0.449 nan 8.210 nan 0.000 0.472 27 L N 8.599 129.827 121.223 0.009 0.000 2.281 27 L HA 0.423 4.760 4.340 -0.004 0.000 0.285 27 L C -0.400 176.493 176.870 0.039 0.000 1.074 27 L CA 0.012 54.902 54.840 0.083 0.000 0.817 27 L CB 1.194 43.325 42.059 0.122 0.000 1.168 27 L HN 0.222 nan 8.230 nan 0.000 0.434 28 V N 4.779 124.682 119.914 -0.017 0.000 2.417 28 V HA 0.411 4.528 4.120 -0.004 0.000 0.291 28 V C -0.477 175.319 176.094 -0.497 0.000 1.024 28 V CA -0.756 61.378 62.300 -0.277 0.000 0.861 28 V CB 1.523 33.040 31.823 -0.509 0.000 0.985 28 V HN 0.730 nan 8.190 nan 0.000 0.436 29 D N 4.781 124.831 120.400 -0.583 0.000 2.344 29 D HA 0.441 5.079 4.640 -0.004 0.000 0.239 29 D C -0.741 175.261 176.300 -0.496 0.000 1.064 29 D CA -0.349 53.162 54.000 -0.816 0.000 0.829 29 D CB 1.895 42.486 40.800 -0.349 0.000 1.129 29 D HN 0.392 nan 8.370 nan 0.000 0.506 30 L N 4.247 125.227 121.223 -0.405 0.000 2.892 30 L HA 0.195 4.533 4.340 -0.004 0.000 0.251 30 L C 1.558 178.418 176.870 -0.016 0.000 1.339 30 L CA -0.227 54.455 54.840 -0.262 0.000 0.900 30 L CB 0.924 42.856 42.059 -0.211 0.000 1.246 30 L HN 0.452 nan 8.230 nan 0.000 0.524 31 T N -3.425 111.205 114.554 0.128 0.000 3.397 31 T HA 0.448 4.795 4.350 -0.004 0.000 0.197 31 T C 0.693 175.528 174.700 0.224 0.000 0.837 31 T CA 0.556 62.784 62.100 0.215 0.000 2.001 31 T CB 0.281 69.294 68.868 0.241 0.000 1.845 31 T HN 0.315 nan 8.240 nan 0.000 0.444 32 S N -1.137 114.695 115.700 0.220 0.000 2.587 32 S HA 0.720 5.187 4.470 -0.004 0.000 0.269 32 S C 1.048 175.498 174.600 -0.249 0.000 1.154 32 S CA -0.350 57.928 58.200 0.129 0.000 0.824 32 S CB 1.043 64.287 63.200 0.074 0.000 1.118 32 S HN 0.822 nan 8.310 nan 0.000 0.462 33 A N 1.369 123.996 122.820 -0.321 0.000 1.883 33 A HA 0.206 4.524 4.320 -0.004 0.000 0.217 33 A C 2.346 179.768 177.584 -0.269 0.000 1.186 33 A CA 2.394 54.098 52.037 -0.556 0.000 0.624 33 A CB -1.698 17.160 19.000 -0.237 0.000 0.822 33 A HN 1.681 nan 8.150 nan 0.000 0.444 34 A N -0.372 122.375 122.820 -0.121 0.000 1.877 34 A HA -0.167 4.150 4.320 -0.004 0.000 0.216 34 A C 2.202 179.769 177.584 -0.027 0.000 1.186 34 A CA 2.248 54.253 52.037 -0.053 0.000 0.620 34 A CB -0.465 18.525 19.000 -0.016 0.000 0.822 34 A HN 0.470 nan 8.150 nan 0.000 0.443 35 R N -1.381 119.118 120.500 -0.001 0.000 2.081 35 R HA -0.163 4.175 4.340 -0.004 0.000 0.235 35 R C 1.946 178.288 176.300 0.071 0.000 1.131 35 R CA 2.064 58.197 56.100 0.054 0.000 0.960 35 R CB -1.128 29.238 30.300 0.110 0.000 0.856 35 R HN 0.593 nan 8.270 nan 0.000 0.436 36 Y N 0.237 120.449 120.300 -0.145 0.000 2.181 36 Y HA -0.123 4.425 4.550 -0.004 0.000 0.288 36 Y C 1.994 177.911 175.900 0.028 0.000 1.146 36 Y CA 1.828 59.859 58.100 -0.115 0.000 1.164 36 Y CB -0.591 37.548 38.460 -0.535 0.000 0.982 36 Y HN 0.181 nan 8.280 nan 0.000 0.515 37 A N -0.034 122.771 122.820 -0.025 0.000 1.898 37 A HA -0.207 4.110 4.320 -0.004 0.000 0.216 37 A C 2.227 179.774 177.584 -0.062 0.000 1.181 37 A CA 1.674 53.681 52.037 -0.050 0.000 0.620 37 A CB -0.872 18.110 19.000 -0.031 0.000 0.819 37 A HN 0.624 nan 8.150 nan 0.000 0.442 38 E N -0.730 119.448 120.200 -0.038 0.000 2.153 38 E HA 0.086 4.433 4.350 -0.004 0.000 0.194 38 E C 0.618 177.179 176.600 -0.064 0.000 0.988 38 E CA 0.751 57.130 56.400 -0.034 0.000 0.811 38 E CB -0.086 29.611 29.700 -0.004 0.000 0.746 38 E HN 0.588 nan 8.360 nan 0.000 0.466 39 G N 0.795 109.543 108.800 -0.087 0.000 1.932 39 G HA2 0.081 4.038 3.960 -0.004 0.000 0.260 39 G HA3 0.081 4.038 3.960 -0.004 0.000 0.260 39 G C -1.064 173.764 174.900 -0.121 0.000 1.708 39 G CA -0.381 44.617 45.100 -0.170 0.000 0.912 39 G HN 0.293 nan 8.290 nan 0.000 0.710 40 H N 1.210 120.178 119.070 -0.170 0.000 2.754 40 H HA 0.688 5.241 4.556 -0.004 0.000 0.352 40 H C -0.069 175.189 175.328 -0.117 0.000 1.213 40 H CA -1.149 54.852 56.048 -0.079 0.000 1.244 40 H CB 1.608 31.290 29.762 -0.134 0.000 1.843 40 H HN 0.383 nan 8.280 nan 0.000 0.587 41 I N 1.911 122.445 120.570 -0.060 0.000 2.618 41 I HA 0.047 4.214 4.170 -0.004 0.000 0.284 41 I C -2.145 173.946 176.117 -0.042 0.000 1.146 41 I CA -1.694 59.360 61.300 -0.409 0.000 1.425 41 I CB 0.432 37.815 38.000 -1.028 0.000 1.383 41 I HN 0.266 nan 8.210 nan 0.000 0.562 42 P HA 0.059 nan 4.420 nan 0.000 0.263 42 P C 0.734 178.096 177.300 0.102 0.000 1.195 42 P CA 0.553 63.679 63.100 0.044 0.000 0.762 42 P CB 0.610 32.335 31.700 0.043 0.000 0.799 43 G N 2.169 111.069 108.800 0.166 0.000 2.176 43 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.232 43 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.232 43 G C 0.399 175.396 174.900 0.162 0.000 0.986 43 G CA -0.087 45.099 45.100 0.142 0.000 0.643 43 G HN 0.831 nan 8.290 nan 0.000 0.522 44 A N 0.305 123.272 122.820 0.244 0.000 2.477 44 A HA 0.668 4.985 4.320 -0.004 0.000 0.246 44 A C 0.688 178.367 177.584 0.159 0.000 1.078 44 A CA 0.429 52.606 52.037 0.234 0.000 0.770 44 A CB 0.186 19.433 19.000 0.413 0.000 1.011 44 A HN 0.531 nan 8.150 nan 0.000 0.494 45 R N 1.182 121.699 120.500 0.028 0.000 2.338 45 R HA 0.349 4.686 4.340 -0.004 0.000 0.317 45 R C -0.987 175.136 176.300 -0.296 0.000 0.968 45 R CA -0.383 55.660 56.100 -0.095 0.000 0.849 45 R CB 1.251 31.497 30.300 -0.089 0.000 1.128 45 R HN 0.660 nan 8.270 nan 0.000 0.448 46 F N 3.876 123.377 119.950 -0.747 0.000 2.467 46 F HA 0.226 4.751 4.527 -0.004 0.000 0.362 46 F C -0.455 174.995 175.800 -0.584 0.000 1.090 46 F CA -0.398 57.048 58.000 -0.922 0.000 1.202 46 F CB 0.808 38.891 39.000 -1.528 0.000 1.113 46 F HN 0.117 nan 8.300 nan 0.000 0.541 47 V N 6.716 125.847 119.914 -1.304 0.000 2.357 47 V HA 0.122 4.239 4.120 -0.004 0.000 0.281 47 V C -0.285 174.980 176.094 -1.382 0.000 1.015 47 V CA -1.092 60.531 62.300 -1.129 0.000 0.827 47 V CB 1.092 32.450 31.823 -0.775 0.000 1.018 47 V HN 0.676 nan 8.190 nan 0.000 0.432 48 D N 6.670 126.201 120.400 -1.449 0.000 2.493 48 D HA 0.067 4.705 4.640 -0.004 0.000 0.240 48 D C -1.483 174.384 176.300 -0.721 0.000 1.142 48 D CA -1.124 52.287 54.000 -0.981 0.000 0.872 48 D CB 2.210 42.728 40.800 -0.470 0.000 1.173 48 D HN 0.188 nan 8.370 nan 0.000 0.467 49 P HA -0.180 nan 4.420 nan 0.000 0.216 49 P C 0.975 177.755 177.300 -0.867 0.000 1.153 49 P CA 1.774 64.178 63.100 -1.160 0.000 0.858 49 P CB 0.193 30.583 31.700 -2.183 0.000 0.789 50 K N -0.398 119.635 120.400 -0.612 0.000 2.160 50 K HA -0.147 4.170 4.320 -0.004 0.000 0.206 50 K C 1.981 178.422 176.600 -0.266 0.000 1.047 50 K CA 1.211 57.281 56.287 -0.361 0.000 0.930 50 K CB -0.400 31.958 32.500 -0.238 0.000 0.720 50 K HN 0.172 nan 8.250 nan 0.000 0.450 51 R N 0.627 120.945 120.500 -0.304 0.000 2.328 51 R HA -0.051 4.286 4.340 -0.004 0.000 0.207 51 R C 1.769 177.969 176.300 -0.167 0.000 1.056 51 R CA 1.424 57.385 56.100 -0.232 0.000 1.016 51 R CB -0.305 29.826 30.300 -0.281 0.000 0.872 51 R HN 0.383 nan 8.270 nan 0.000 0.471 52 T N -3.154 111.312 114.554 -0.145 0.000 3.107 52 T HA 0.102 4.449 4.350 -0.004 0.000 0.249 52 T C 0.664 175.400 174.700 0.059 0.000 1.096 52 T CA -0.035 62.056 62.100 -0.015 0.000 1.012 52 T CB 0.368 69.282 68.868 0.077 0.000 0.977 52 T HN 0.051 nan 8.240 nan 0.000 0.527 53 Q N 0.191 119.998 119.800 0.012 0.000 2.365 53 Q HA 0.494 4.832 4.340 -0.004 0.000 0.269 53 Q C 0.316 176.329 176.000 0.020 0.000 1.061 53 Q CA -0.766 55.070 55.803 0.056 0.000 0.816 53 Q CB 2.439 31.209 28.738 0.053 0.000 1.325 53 Q HN 0.073 nan 8.270 nan 0.000 0.446 54 L N 2.643 123.891 121.223 0.042 0.000 2.012 54 L HA -0.062 4.275 4.340 -0.004 0.000 0.210 54 L C 1.145 178.018 176.870 0.005 0.000 1.073 54 L CA 2.863 57.715 54.840 0.020 0.000 0.748 54 L CB -0.753 41.326 42.059 0.032 0.000 0.891 54 L HN 1.062 nan 8.230 nan 0.000 0.431 55 G N -0.991 107.816 108.800 0.011 0.000 2.179 55 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.257 55 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.257 55 G C 0.146 175.046 174.900 0.001 0.000 1.010 55 G CA 0.709 45.811 45.100 0.002 0.000 0.736 55 G HN 0.586 nan 8.290 nan 0.000 0.513 56 Q N -0.156 119.647 119.800 0.005 0.000 2.394 56 Q HA 0.629 4.966 4.340 -0.004 0.000 0.273 56 Q C -2.286 173.717 176.000 0.006 0.000 1.089 56 Q CA -1.946 53.859 55.803 0.003 0.000 0.812 56 Q CB 2.883 31.621 28.738 0.000 0.000 1.353 56 Q HN 0.207 nan 8.270 nan 0.000 0.438 57 P HA 0.178 nan 4.420 nan 0.000 0.274 57 P C -2.089 175.214 177.300 0.005 0.000 1.237 57 P CA -0.889 62.214 63.100 0.004 0.000 0.793 57 P CB 0.523 32.224 31.700 0.001 0.000 0.977 58 P HA 0.215 nan 4.420 nan 0.000 0.261 58 P C -0.193 177.113 177.300 0.009 0.000 1.268 58 P CA 0.289 63.393 63.100 0.007 0.000 0.833 58 P CB 0.461 32.168 31.700 0.011 0.000 1.231 59 A N 2.084 124.910 122.820 0.010 0.000 2.763 59 A HA 0.488 4.806 4.320 -0.004 0.000 0.325 59 A C -1.910 175.676 177.584 0.004 0.000 1.209 59 A CA -1.131 50.906 52.037 -0.000 0.000 0.764 59 A CB 0.938 19.938 19.000 -0.000 0.000 1.120 59 A HN -0.087 nan 8.150 nan 0.000 0.463 60 P HA -0.058 nan 4.420 nan 0.000 0.223 60 P C 1.375 178.692 177.300 0.028 0.000 1.151 60 P CA 1.473 64.583 63.100 0.017 0.000 0.787 60 P CB 0.185 31.896 31.700 0.019 0.000 0.788 61 G N -0.010 108.796 108.800 0.010 0.000 2.848 61 G HA2 0.018 3.975 3.960 -0.004 0.000 0.208 61 G HA3 0.018 3.975 3.960 -0.004 0.000 0.208 61 G C 0.790 175.722 174.900 0.053 0.000 1.152 61 G CA -0.156 44.952 45.100 0.014 0.000 0.789 61 G HN 0.211 nan 8.290 nan 0.000 0.531 62 L N 0.634 121.896 121.223 0.064 0.000 2.476 62 L HA 0.145 4.482 4.340 -0.004 0.000 0.264 62 L C 1.268 178.276 176.870 0.230 0.000 1.224 62 L CA -0.596 54.327 54.840 0.139 0.000 0.821 62 L CB 0.464 42.576 42.059 0.088 0.000 1.101 62 L HN 0.390 nan 8.230 nan 0.000 0.488 63 Q N 0.991 120.981 119.800 0.316 0.000 2.432 63 Q HA 0.224 4.561 4.340 -0.004 0.000 0.264 63 Q C -2.502 173.535 176.000 0.060 0.000 1.035 63 Q CA -1.621 54.291 55.803 0.182 0.000 0.908 63 Q CB -0.133 28.579 28.738 -0.042 0.000 1.280 63 Q HN 0.266 nan 8.270 nan 0.000 0.455 64 P HA 0.172 nan 4.420 nan 0.000 0.272 64 P C -2.446 174.840 177.300 -0.024 0.000 1.240 64 P CA -1.082 62.012 63.100 -0.010 0.000 0.791 64 P CB -0.366 31.313 31.700 -0.034 0.000 0.978 65 P HA 0.124 nan 4.420 nan 0.000 0.270 65 P C 0.986 178.266 177.300 -0.035 0.000 1.223 65 P CA -0.250 62.834 63.100 -0.027 0.000 0.785 65 P CB 0.454 32.141 31.700 -0.022 0.000 0.923 66 R N 1.711 122.188 120.500 -0.038 0.000 2.119 66 R HA -0.268 4.069 4.340 -0.004 0.000 0.246 66 R C 1.935 178.219 176.300 -0.026 0.000 1.146 66 R CA 2.222 58.297 56.100 -0.040 0.000 0.962 66 R CB -0.435 29.838 30.300 -0.044 0.000 0.863 66 R HN 0.590 nan 8.270 nan 0.000 0.442 67 E N -0.140 120.046 120.200 -0.024 0.000 2.058 67 E HA -0.274 4.073 4.350 -0.004 0.000 0.194 67 E C 1.999 178.585 176.600 -0.023 0.000 0.997 67 E CA 1.622 58.010 56.400 -0.020 0.000 0.801 67 E CB 0.013 29.701 29.700 -0.021 0.000 0.746 67 E HN 0.351 nan 8.360 nan 0.000 0.450 68 Q N 0.513 120.293 119.800 -0.032 0.000 2.084 68 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 68 Q C 2.265 178.237 176.000 -0.046 0.000 0.978 68 Q CA 1.281 57.055 55.803 -0.048 0.000 0.844 68 Q CB -0.213 28.491 28.738 -0.056 0.000 0.898 68 Q HN 0.372 nan 8.270 nan 0.000 0.426 69 L N 0.292 121.503 121.223 -0.020 0.000 2.083 69 L HA -0.204 4.133 4.340 -0.004 0.000 0.209 69 L C 2.103 179.038 176.870 0.108 0.000 1.083 69 L CA 1.307 56.173 54.840 0.043 0.000 0.752 69 L CB -0.439 41.649 42.059 0.048 0.000 0.899 69 L HN 0.314 nan 8.230 nan 0.000 0.433 70 E N -0.308 119.923 120.200 0.051 0.000 2.072 70 E HA -0.150 4.197 4.350 -0.004 0.000 0.191 70 E C 2.311 178.948 176.600 0.062 0.000 0.985 70 E CA 1.464 57.904 56.400 0.067 0.000 0.801 70 E CB -0.092 29.626 29.700 0.030 0.000 0.750 70 E HN 0.405 nan 8.360 nan 0.000 0.452 71 S N 1.379 117.086 115.700 0.012 0.000 2.368 71 S HA -0.127 4.340 4.470 -0.004 0.000 0.224 71 S C 1.976 176.547 174.600 -0.048 0.000 1.029 71 S CA 0.664 58.857 58.200 -0.012 0.000 0.988 71 S CB -0.221 62.959 63.200 -0.032 0.000 0.838 71 S HN 0.133 nan 8.310 nan 0.000 0.462 72 L N 1.126 122.282 121.223 -0.110 0.000 1.994 72 L HA 0.012 4.349 4.340 -0.004 0.000 0.208 72 L C 1.832 178.524 176.870 -0.297 0.000 1.071 72 L CA 1.868 56.554 54.840 -0.256 0.000 0.745 72 L CB -0.971 40.851 42.059 -0.396 0.000 0.892 72 L HN 0.186 nan 8.230 nan 0.000 0.431 73 F N 0.233 120.177 119.950 -0.010 0.000 2.234 73 F HA 0.031 4.554 4.527 -0.005 0.000 0.299 73 F C 2.451 178.315 175.800 0.106 0.000 1.087 73 F CA 1.212 59.235 58.000 0.038 0.000 1.340 73 F CB -1.295 37.641 39.000 -0.106 0.000 1.031 73 F HN 0.212 nan 8.300 nan 0.000 0.500 74 G N -0.493 108.409 108.800 0.170 0.000 2.418 74 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.217 74 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.217 74 G C 1.573 176.519 174.900 0.078 0.000 1.158 74 G CA 0.755 45.931 45.100 0.127 0.000 0.771 74 G HN 0.322 nan 8.290 nan 0.000 0.545 75 E N -0.058 120.154 120.200 0.019 0.000 2.058 75 E HA -0.063 4.284 4.350 -0.004 0.000 0.194 75 E C 2.474 179.077 176.600 0.005 0.000 0.997 75 E CA 0.684 57.077 56.400 -0.012 0.000 0.801 75 E CB -0.212 29.445 29.700 -0.071 0.000 0.746 75 E HN 0.384 nan 8.360 nan 0.000 0.450 76 L N -0.736 120.499 121.223 0.022 0.000 2.362 76 L HA -0.025 4.313 4.340 -0.004 0.000 0.219 76 L C 1.421 178.359 176.870 0.113 0.000 1.134 76 L CA 0.655 55.538 54.840 0.071 0.000 0.807 76 L CB -0.184 41.964 42.059 0.148 0.000 0.927 76 L HN 0.393 nan 8.230 nan 0.000 0.447 77 G N -1.047 107.836 108.800 0.138 0.000 2.130 77 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.216 77 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.216 77 G C 0.150 175.136 174.900 0.143 0.000 0.999 77 G CA -0.048 45.115 45.100 0.105 0.000 0.686 77 G HN 0.462 nan 8.290 nan 0.000 0.515 78 H N 1.402 120.591 119.070 0.198 0.000 3.173 78 H HA 0.404 4.958 4.556 -0.004 0.000 0.311 78 H C 1.014 176.421 175.328 0.133 0.000 0.972 78 H CA 1.618 57.821 56.048 0.257 0.000 1.384 78 H CB 0.275 30.263 29.762 0.376 0.000 1.349 78 H HN 0.889 nan 8.280 nan 0.000 0.582 79 R N 2.811 123.038 120.500 -0.456 0.000 2.728 79 R HA 0.215 4.552 4.340 -0.004 0.000 0.274 79 R C -2.788 173.349 176.300 -0.272 0.000 1.032 79 R CA -1.693 54.247 56.100 -0.266 0.000 0.866 79 R CB 0.374 30.610 30.300 -0.106 0.000 1.263 79 R HN 0.297 nan 8.270 nan 0.000 0.475 80 P HA -0.198 nan 4.420 nan 0.000 0.216 80 P C 0.559 177.825 177.300 -0.057 0.000 1.150 80 P CA 1.383 64.428 63.100 -0.093 0.000 0.837 80 P CB 0.158 31.830 31.700 -0.046 0.000 0.786 81 E N -0.352 119.818 120.200 -0.050 0.000 2.442 81 E HA 0.114 4.462 4.350 -0.004 0.000 0.195 81 E C 0.845 177.431 176.600 -0.024 0.000 1.030 81 E CA 0.036 56.425 56.400 -0.018 0.000 0.869 81 E CB -1.230 28.466 29.700 -0.007 0.000 0.857 81 E HN 0.048 nan 8.360 nan 0.000 0.505 82 A N 1.322 124.100 122.820 -0.069 0.000 2.587 82 A HA 0.223 4.541 4.320 -0.004 0.000 0.233 82 A C 0.069 177.617 177.584 -0.060 0.000 1.049 82 A CA 0.033 51.998 52.037 -0.120 0.000 0.754 82 A CB 0.297 19.174 19.000 -0.205 0.000 0.977 82 A HN 0.068 nan 8.150 nan 0.000 0.509 83 V N 3.689 123.522 119.914 -0.136 0.000 2.482 83 V HA 0.300 4.418 4.120 -0.004 0.000 0.295 83 V C -1.068 174.927 176.094 -0.165 0.000 1.026 83 V CA -0.390 61.865 62.300 -0.075 0.000 0.856 83 V CB 1.115 32.822 31.823 -0.194 0.000 1.001 83 V HN 0.759 nan 8.190 nan 0.000 0.424 84 Y N 3.314 123.676 120.300 0.103 0.000 2.304 84 Y HA 0.570 5.118 4.550 -0.004 0.000 0.328 84 Y C 0.311 176.309 175.900 0.163 0.000 1.123 84 Y CA -0.361 57.839 58.100 0.166 0.000 1.218 84 Y CB 1.565 40.217 38.460 0.321 0.000 1.207 84 Y HN 0.359 nan 8.280 nan 0.000 0.495 85 V N 4.349 124.413 119.914 0.251 0.000 2.540 85 V HA 0.552 4.670 4.120 -0.004 0.000 0.302 85 V C -0.738 175.546 176.094 0.317 0.000 1.035 85 V CA -0.909 61.568 62.300 0.296 0.000 0.873 85 V CB 1.774 33.725 31.823 0.214 0.000 0.992 85 V HN 0.498 nan 8.190 nan 0.000 0.428 86 V N 5.501 125.638 119.914 0.371 0.000 2.604 86 V HA 0.701 4.818 4.120 -0.004 0.000 0.305 86 V C -0.908 175.437 176.094 0.417 0.000 1.043 86 V CA -0.724 61.763 62.300 0.312 0.000 0.888 86 V CB 1.595 33.640 31.823 0.369 0.000 0.995 86 V HN 0.928 nan 8.190 nan 0.000 0.429 87 Y N 1.623 122.029 120.300 0.177 0.000 2.625 87 Y HA 0.922 5.469 4.550 -0.004 0.000 0.338 87 Y C -1.010 175.023 175.900 0.222 0.000 1.123 87 Y CA -1.123 57.104 58.100 0.212 0.000 1.046 87 Y CB 1.795 40.306 38.460 0.084 0.000 1.299 87 Y HN 0.683 nan 8.280 nan 0.000 0.464 88 D N -0.983 119.683 120.400 0.442 0.000 2.958 88 D HA 0.289 4.926 4.640 -0.004 0.000 0.306 88 D C -0.894 175.661 176.300 0.424 0.000 1.226 88 D CA -0.361 53.845 54.000 0.343 0.000 1.032 88 D CB 0.736 41.764 40.800 0.380 0.000 1.400 88 D HN 0.598 nan 8.370 nan 0.000 0.587 89 D N -2.014 118.601 120.400 0.359 0.000 2.599 89 D HA 0.075 4.712 4.640 -0.004 0.000 0.249 89 D C -0.094 176.362 176.300 0.260 0.000 1.313 89 D CA -0.227 53.955 54.000 0.302 0.000 0.815 89 D CB -0.362 40.599 40.800 0.268 0.000 1.077 89 D HN 0.683 nan 8.370 nan 0.000 0.492 90 E N -0.942 119.435 120.200 0.294 0.000 2.758 90 E HA 0.398 4.745 4.350 -0.004 0.000 0.215 90 E C 1.062 177.754 176.600 0.153 0.000 0.985 90 E CA -0.191 56.355 56.400 0.242 0.000 1.102 90 E CB 0.187 30.115 29.700 0.380 0.000 1.042 90 E HN 0.049 nan 8.360 nan 0.000 0.480 91 G N 0.221 109.136 108.800 0.192 0.000 2.175 91 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.244 91 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.244 91 G C 0.962 176.010 174.900 0.248 0.000 0.982 91 G CA -0.113 45.074 45.100 0.145 0.000 0.641 91 G HN 1.331 nan 8.290 nan 0.000 0.527 92 G N -1.573 107.428 108.800 0.334 0.000 2.184 92 G HA2 0.179 4.136 3.960 -0.004 0.000 0.206 92 G HA3 0.179 4.136 3.960 -0.004 0.000 0.206 92 G C 1.811 176.789 174.900 0.130 0.000 0.995 92 G CA 1.065 46.306 45.100 0.236 0.000 0.651 92 G HN 1.803 nan 8.290 nan 0.000 0.511 93 G N 0.157 109.093 108.800 0.227 0.000 2.414 93 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.215 93 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.215 93 G C 1.445 176.293 174.900 -0.087 0.000 1.188 93 G CA 1.409 46.414 45.100 -0.159 0.000 0.783 93 G HN 0.543 nan 8.290 nan 0.000 0.537 94 W N 0.954 122.403 121.300 0.248 0.000 2.388 94 W HA 0.221 4.878 4.660 -0.005 0.000 0.294 94 W C 3.024 179.593 176.519 0.082 0.000 1.212 94 W CA 0.535 57.940 57.345 0.100 0.000 1.271 94 W CB -0.041 29.428 29.460 0.015 0.000 1.126 94 W HN 0.270 nan 8.180 nan 0.000 0.535 95 A N 0.737 123.753 122.820 0.327 0.000 1.908 95 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 95 A C 2.227 179.914 177.584 0.171 0.000 1.181 95 A CA 2.012 54.214 52.037 0.275 0.000 0.627 95 A CB -1.489 17.748 19.000 0.394 0.000 0.818 95 A HN 0.329 nan 8.150 nan 0.000 0.445 96 G N -0.904 107.907 108.800 0.019 0.000 2.422 96 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.218 96 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.218 96 G C 1.702 176.589 174.900 -0.022 0.000 1.140 96 G CA 0.921 45.994 45.100 -0.046 0.000 0.775 96 G HN 0.574 nan 8.290 nan 0.000 0.545 97 R N -0.772 119.709 120.500 -0.033 0.000 2.092 97 R HA -0.002 4.336 4.340 -0.004 0.000 0.231 97 R C 2.154 178.554 176.300 0.167 0.000 1.119 97 R CA 0.977 57.051 56.100 -0.043 0.000 0.970 97 R CB -0.415 29.851 30.300 -0.056 0.000 0.864 97 R HN 0.319 nan 8.270 nan 0.000 0.440 98 F N 1.202 121.182 119.950 0.050 0.000 2.171 98 F HA -0.075 4.449 4.527 -0.004 0.000 0.300 98 F C 1.774 177.511 175.800 -0.105 0.000 1.090 98 F CA 1.237 59.230 58.000 -0.012 0.000 1.293 98 F CB -0.036 38.947 39.000 -0.029 0.000 1.013 98 F HN -0.025 nan 8.300 nan 0.000 0.486 99 I N -1.125 119.399 120.570 -0.077 0.000 2.315 99 I HA -0.279 3.888 4.170 -0.004 0.000 0.248 99 I C 2.197 178.144 176.117 -0.283 0.000 1.117 99 I CA 1.369 62.477 61.300 -0.320 0.000 1.404 99 I CB -0.647 37.236 38.000 -0.196 0.000 1.071 99 I HN 0.441 nan 8.210 nan 0.000 0.419 100 W N 1.788 122.855 121.300 -0.387 0.000 2.374 100 W HA -0.161 4.496 4.660 -0.005 0.000 0.288 100 W C 1.955 178.248 176.519 -0.376 0.000 1.218 100 W CA 1.142 58.166 57.345 -0.535 0.000 1.245 100 W CB -0.284 28.618 29.460 -0.929 0.000 1.126 100 W HN -0.028 nan 8.180 nan 0.000 0.545 101 L N 0.416 121.244 121.223 -0.659 0.000 2.093 101 L HA -0.222 4.115 4.340 -0.004 0.000 0.208 101 L C 2.593 178.998 176.870 -0.775 0.000 1.085 101 L CA 1.135 55.455 54.840 -0.868 0.000 0.755 101 L CB -0.890 40.781 42.059 -0.647 0.000 0.904 101 L HN 0.087 nan 8.230 nan 0.000 0.435 102 L N -0.488 120.262 121.223 -0.789 0.000 2.012 102 L HA -0.264 4.073 4.340 -0.004 0.000 0.210 102 L C 2.244 178.862 176.870 -0.419 0.000 1.073 102 L CA 1.265 55.679 54.840 -0.709 0.000 0.748 102 L CB -0.704 40.903 42.059 -0.753 0.000 0.891 102 L HN 0.301 nan 8.230 nan 0.000 0.431 103 D N -0.320 119.900 120.400 -0.300 0.000 2.182 103 D HA -0.145 4.492 4.640 -0.004 0.000 0.201 103 D C 2.282 178.443 176.300 -0.232 0.000 0.986 103 D CA 1.028 54.953 54.000 -0.125 0.000 0.847 103 D CB -0.080 40.757 40.800 0.062 0.000 0.942 103 D HN 0.125 nan 8.370 nan 0.000 0.467 104 V N 1.579 121.230 119.914 -0.438 0.000 2.515 104 V HA -0.162 3.955 4.120 -0.004 0.000 0.250 104 V C 2.215 178.160 176.094 -0.248 0.000 1.058 104 V CA 1.188 63.247 62.300 -0.402 0.000 1.064 104 V CB -0.411 31.001 31.823 -0.685 0.000 0.675 104 V HN 0.314 nan 8.190 nan 0.000 0.461 105 I N -2.148 118.199 120.570 -0.371 0.000 3.875 105 I HA 0.531 4.699 4.170 -0.004 0.000 0.329 105 I C 1.304 177.324 176.117 -0.162 0.000 1.295 105 I CA 0.755 61.850 61.300 -0.341 0.000 1.129 105 I CB -0.026 37.537 38.000 -0.728 0.000 1.008 105 I HN 0.247 nan 8.210 nan 0.000 0.413 106 G N 1.482 110.224 108.800 -0.097 0.000 2.157 106 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.248 106 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.248 106 G C 0.159 175.033 174.900 -0.044 0.000 0.979 106 G CA 0.309 45.358 45.100 -0.086 0.000 0.650 106 G HN 0.619 nan 8.290 nan 0.000 0.529 107 Q N 0.824 120.593 119.800 -0.052 0.000 2.289 107 Q HA 0.480 4.817 4.340 -0.004 0.000 0.273 107 Q C 1.579 177.650 176.000 0.118 0.000 1.029 107 Q CA 0.414 56.265 55.803 0.080 0.000 0.896 107 Q CB 0.656 29.417 28.738 0.038 0.000 1.182 107 Q HN 0.495 nan 8.270 nan 0.000 0.385 108 Q N 3.572 123.410 119.800 0.063 0.000 2.297 108 Q HA 0.118 4.455 4.340 -0.004 0.000 0.203 108 Q C -0.172 175.695 176.000 -0.222 0.000 0.931 108 Q CA 0.775 56.543 55.803 -0.057 0.000 0.885 108 Q CB 0.469 29.173 28.738 -0.057 0.000 0.991 108 Q HN 0.521 nan 8.270 nan 0.000 0.498 109 R N 0.941 121.406 120.500 -0.058 0.000 2.229 109 R HA 0.419 4.757 4.340 -0.004 0.000 0.332 109 R C -1.076 175.255 176.300 0.053 0.000 0.989 109 R CA -0.264 55.766 56.100 -0.118 0.000 0.842 109 R CB 0.689 31.000 30.300 0.018 0.000 1.119 109 R HN 0.038 nan 8.270 nan 0.000 0.456 110 Y N -1.514 118.732 120.300 -0.089 0.000 2.713 110 Y HA 0.516 5.064 4.550 -0.005 0.000 0.335 110 Y C -0.947 174.757 175.900 -0.328 0.000 1.222 110 Y CA -1.352 56.743 58.100 -0.008 0.000 1.061 110 Y CB 1.436 39.973 38.460 0.129 0.000 1.314 110 Y HN 0.337 nan 8.280 nan 0.000 0.453 111 H N 0.034 119.407 119.070 0.506 0.000 3.012 111 H HA 0.267 4.820 4.556 -0.004 0.000 0.367 111 H C -2.133 173.464 175.328 0.448 0.000 1.211 111 H CA -0.941 55.356 56.048 0.416 0.000 1.139 111 H CB 2.919 32.861 29.762 0.301 0.000 1.838 111 H HN 0.925 nan 8.280 nan 0.000 0.550 112 Y N 2.399 122.941 120.300 0.404 0.000 2.331 112 Y HA 0.264 4.811 4.550 -0.004 0.000 0.338 112 Y C -0.614 175.469 175.900 0.305 0.000 0.992 112 Y CA -1.149 57.145 58.100 0.323 0.000 1.121 112 Y CB 0.869 39.492 38.460 0.272 0.000 1.184 112 Y HN 0.417 nan 8.280 nan 0.000 0.469 113 L N 7.451 128.490 121.223 -0.307 0.000 2.407 113 L HA 0.197 4.534 4.340 -0.004 0.000 0.282 113 L C -0.373 176.015 176.870 -0.804 0.000 1.110 113 L CA 0.087 54.734 54.840 -0.322 0.000 0.863 113 L CB -0.528 41.482 42.059 -0.082 0.000 1.207 113 L HN 0.713 nan 8.230 nan 0.000 0.454 114 N N 4.122 122.562 118.700 -0.433 0.000 2.411 114 N HA 0.175 4.913 4.740 -0.004 0.000 0.265 114 N C 1.265 176.722 175.510 -0.088 0.000 1.266 114 N CA 1.332 54.243 53.050 -0.231 0.000 0.889 114 N CB 0.494 38.996 38.487 0.024 0.000 1.069 114 N HN 0.874 nan 8.380 nan 0.000 0.476 115 G N 1.958 110.782 108.800 0.040 0.000 2.212 115 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.266 115 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.266 115 G C 0.903 175.878 174.900 0.125 0.000 0.978 115 G CA 0.637 45.806 45.100 0.115 0.000 0.632 115 G HN 1.344 nan 8.290 nan 0.000 0.537 116 G N -0.404 108.425 108.800 0.048 0.000 2.581 116 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.291 116 G HA3 -0.103 3.854 3.960 -0.004 0.000 0.291 116 G C 1.052 176.027 174.900 0.126 0.000 1.277 116 G CA 1.022 46.210 45.100 0.146 0.000 0.959 116 G HN 1.552 nan 8.290 nan 0.000 0.554 117 L N 0.530 121.867 121.223 0.189 0.000 2.127 117 L HA 0.018 4.356 4.340 -0.004 0.000 0.211 117 L C 3.148 180.132 176.870 0.190 0.000 1.089 117 L CA 3.395 58.316 54.840 0.135 0.000 0.757 117 L CB -0.898 41.311 42.059 0.250 0.000 0.899 117 L HN 0.764 nan 8.230 nan 0.000 0.434 118 T N -0.352 114.309 114.554 0.177 0.000 2.684 118 T HA -0.208 4.139 4.350 -0.004 0.000 0.267 118 T C 1.915 176.686 174.700 0.118 0.000 1.036 118 T CA 1.449 63.632 62.100 0.137 0.000 1.148 118 T CB -0.606 68.334 68.868 0.120 0.000 0.863 118 T HN 0.529 nan 8.240 nan 0.000 0.436 119 A N 1.079 123.971 122.820 0.121 0.000 1.902 119 A HA -0.091 4.226 4.320 -0.004 0.000 0.217 119 A C 2.150 179.792 177.584 0.097 0.000 1.181 119 A CA 1.173 53.264 52.037 0.090 0.000 0.623 119 A CB -1.037 18.011 19.000 0.079 0.000 0.818 119 A HN 0.728 nan 8.150 nan 0.000 0.443 120 W N 0.580 121.850 121.300 -0.050 0.000 2.358 120 W HA -0.137 4.521 4.660 -0.004 0.000 0.303 120 W C 1.670 178.160 176.519 -0.047 0.000 1.208 120 W CA 1.619 58.920 57.345 -0.073 0.000 1.274 120 W CB -0.320 29.057 29.460 -0.140 0.000 1.138 120 W HN 0.308 nan 8.180 nan 0.000 0.515 121 L N 0.761 122.098 121.223 0.190 0.000 2.093 121 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 121 L C 2.785 179.660 176.870 0.009 0.000 1.085 121 L CA 1.321 56.220 54.840 0.099 0.000 0.755 121 L CB -1.184 40.949 42.059 0.123 0.000 0.904 121 L HN -0.102 nan 8.230 nan 0.000 0.435 122 A N -0.342 122.483 122.820 0.009 0.000 2.019 122 A HA -0.186 4.131 4.320 -0.004 0.000 0.219 122 A C 1.910 179.460 177.584 -0.057 0.000 1.164 122 A CA 1.382 53.410 52.037 -0.014 0.000 0.644 122 A CB -0.305 18.695 19.000 -0.000 0.000 0.805 122 A HN 0.458 nan 8.150 nan 0.000 0.449 123 E N -0.949 119.184 120.200 -0.111 0.000 2.463 123 E HA 0.049 4.396 4.350 -0.004 0.000 0.193 123 E C -0.259 176.218 176.600 -0.206 0.000 1.041 123 E CA 0.064 56.363 56.400 -0.168 0.000 0.879 123 E CB 0.164 29.733 29.700 -0.219 0.000 0.997 123 E HN 0.426 nan 8.360 nan 0.000 0.478 124 D N 1.517 121.820 120.400 -0.162 0.000 2.811 124 D HA -0.202 4.435 4.640 -0.004 0.000 0.231 124 D C -0.512 175.656 176.300 -0.221 0.000 1.157 124 D CA 0.723 54.639 54.000 -0.141 0.000 0.716 124 D CB -0.693 40.046 40.800 -0.101 0.000 1.077 124 D HN 0.213 nan 8.370 nan 0.000 0.428 125 R N 0.034 120.269 120.500 -0.441 0.000 2.726 125 R HA 0.443 4.780 4.340 -0.004 0.000 0.272 125 R C -2.049 174.175 176.300 -0.127 0.000 1.097 125 R CA -1.213 54.516 56.100 -0.619 0.000 1.198 125 R CB 0.029 29.286 30.300 -1.739 0.000 1.114 125 R HN 0.093 nan 8.270 nan 0.000 0.550 126 P HA 0.050 nan 4.420 nan 0.000 0.268 126 P C -0.791 176.706 177.300 0.330 0.000 1.205 126 P CA 0.407 63.615 63.100 0.180 0.000 0.771 126 P CB 0.511 32.312 31.700 0.169 0.000 0.858 127 L N 1.243 122.543 121.223 0.129 0.000 2.341 127 L HA 0.672 5.009 4.340 -0.004 0.000 0.267 127 L C 0.273 177.071 176.870 -0.120 0.000 1.009 127 L CA -0.638 54.207 54.840 0.008 0.000 0.819 127 L CB 2.207 44.260 42.059 -0.010 0.000 1.323 127 L HN 0.318 nan 8.230 nan 0.000 0.425 128 S N 0.213 115.717 115.700 -0.327 0.000 2.570 128 S HA 0.545 5.012 4.470 -0.004 0.000 0.286 128 S C -0.170 174.020 174.600 -0.683 0.000 1.099 128 S CA -0.675 57.283 58.200 -0.403 0.000 0.913 128 S CB 1.796 64.785 63.200 -0.351 0.000 1.085 128 S HN 0.695 nan 8.310 nan 0.000 0.480 129 R N 1.185 121.460 120.500 -0.374 0.000 2.543 129 R HA 0.262 4.599 4.340 -0.004 0.000 0.323 129 R C 0.042 176.295 176.300 -0.077 0.000 1.002 129 R CA -0.165 55.769 56.100 -0.277 0.000 1.106 129 R CB 0.554 30.765 30.300 -0.149 0.000 1.280 129 R HN 0.696 nan 8.270 nan 0.000 0.549 130 E N 1.313 121.486 120.200 -0.045 0.000 2.277 130 E HA 0.237 4.584 4.350 -0.004 0.000 0.274 130 E C -0.943 175.759 176.600 0.171 0.000 1.022 130 E CA -0.481 55.955 56.400 0.061 0.000 0.853 130 E CB 0.980 30.702 29.700 0.036 0.000 1.086 130 E HN 0.023 nan 8.360 nan 0.000 0.397 131 L N 5.401 126.702 121.223 0.130 0.000 2.275 131 L HA 0.381 4.719 4.340 -0.004 0.000 0.288 131 L C -1.995 174.945 176.870 0.117 0.000 1.046 131 L CA -1.959 52.972 54.840 0.151 0.000 0.805 131 L CB 1.217 43.354 42.059 0.130 0.000 1.193 131 L HN 0.559 nan 8.230 nan 0.000 0.426 132 P HA 0.116 nan 4.420 nan 0.000 0.269 132 P C -0.704 176.632 177.300 0.060 0.000 1.215 132 P CA -0.414 62.738 63.100 0.085 0.000 0.780 132 P CB 0.600 32.349 31.700 0.082 0.000 0.898 133 A N 3.697 126.544 122.820 0.045 0.000 2.409 133 A HA 0.416 4.733 4.320 -0.004 0.000 0.267 133 A C -1.853 175.746 177.584 0.025 0.000 1.127 133 A CA -0.987 51.070 52.037 0.033 0.000 0.795 133 A CB -1.220 17.797 19.000 0.028 0.000 1.061 133 A HN 0.429 nan 8.150 nan 0.000 0.502 134 P HA 0.197 nan 4.420 nan 0.000 0.267 134 P C 0.910 178.219 177.300 0.015 0.000 1.201 134 P CA 0.523 63.627 63.100 0.008 0.000 0.775 134 P CB 0.716 32.415 31.700 -0.002 0.000 0.854 135 A N 1.938 124.770 122.820 0.020 0.000 1.826 135 A HA 0.385 4.702 4.320 -0.004 0.000 0.214 135 A C 1.107 178.707 177.584 0.027 0.000 1.212 135 A CA 2.007 54.061 52.037 0.029 0.000 0.605 135 A CB -1.103 17.923 19.000 0.044 0.000 0.861 135 A HN 0.673 nan 8.150 nan 0.000 0.447 136 G N -3.225 105.594 108.800 0.031 0.000 2.588 136 G HA2 0.494 4.451 3.960 -0.004 0.000 0.281 136 G HA3 0.494 4.451 3.960 -0.004 0.000 0.281 136 G C 0.135 175.051 174.900 0.027 0.000 1.223 136 G CA 0.055 45.171 45.100 0.027 0.000 0.871 136 G HN 0.929 nan 8.290 nan 0.000 0.492 137 G N -0.337 108.478 108.800 0.026 0.000 2.611 137 G HA2 0.556 4.514 3.960 -0.004 0.000 0.273 137 G HA3 0.556 4.514 3.960 -0.004 0.000 0.273 137 G C -2.516 172.406 174.900 0.036 0.000 1.305 137 G CA -0.776 44.337 45.100 0.023 0.000 1.010 137 G HN 0.493 nan 8.290 nan 0.000 0.509 138 P HA 0.263 nan 4.420 nan 0.000 0.271 138 P C 0.011 177.346 177.300 0.058 0.000 1.216 138 P CA -0.319 62.807 63.100 0.043 0.000 0.776 138 P CB 1.177 32.892 31.700 0.025 0.000 0.881 139 V N -0.300 119.668 119.914 0.090 0.000 2.713 139 V HA 0.834 4.951 4.120 -0.004 0.000 0.307 139 V C -0.020 176.115 176.094 0.069 0.000 1.052 139 V CA -1.430 60.927 62.300 0.094 0.000 0.967 139 V CB 1.205 33.121 31.823 0.155 0.000 1.019 139 V HN 0.602 nan 8.190 nan 0.000 0.459 140 A N 4.501 127.351 122.820 0.050 0.000 2.366 140 A HA 0.772 5.090 4.320 -0.004 0.000 0.272 140 A C -0.397 177.196 177.584 0.015 0.000 1.135 140 A CA -0.446 51.605 52.037 0.023 0.000 0.804 140 A CB -0.023 18.985 19.000 0.014 0.000 1.064 140 A HN 0.928 nan 8.150 nan 0.000 0.499 141 L N 1.457 122.669 121.223 -0.018 0.000 2.341 141 L HA 0.494 4.832 4.340 -0.004 0.000 0.267 141 L C 0.096 176.913 176.870 -0.089 0.000 1.009 141 L CA -0.492 54.315 54.840 -0.055 0.000 0.819 141 L CB 2.452 44.455 42.059 -0.093 0.000 1.323 141 L HN 0.610 nan 8.230 nan 0.000 0.425 142 S N 2.832 118.465 115.700 -0.111 0.000 2.438 142 S HA 0.605 5.072 4.470 -0.004 0.000 0.316 142 S C -0.464 173.940 174.600 -0.327 0.000 1.084 142 S CA -0.536 57.552 58.200 -0.187 0.000 1.107 142 S CB 0.555 63.677 63.200 -0.129 0.000 0.981 142 S HN 0.292 nan 8.310 nan 0.000 0.466 143 L N 4.707 125.701 121.223 -0.383 0.000 2.309 143 L HA 0.564 4.901 4.340 -0.004 0.000 0.282 143 L C 0.007 176.587 176.870 -0.482 0.000 1.036 143 L CA -0.741 53.891 54.840 -0.348 0.000 0.806 143 L CB 0.922 42.850 42.059 -0.219 0.000 1.220 143 L HN 0.565 nan 8.230 nan 0.000 0.429 144 H N 1.652 120.639 119.070 -0.139 0.000 2.569 144 H HA 0.230 4.784 4.556 -0.003 0.000 0.357 144 H C -0.635 174.639 175.328 -0.090 0.000 1.153 144 H CA -0.705 55.283 56.048 -0.099 0.000 1.193 144 H CB 2.778 32.487 29.762 -0.089 0.000 1.602 144 H HN 0.583 nan 8.280 nan 0.000 0.523 145 D N 0.532 120.963 120.400 0.052 0.000 2.367 145 D HA -0.084 4.553 4.640 -0.004 0.000 0.207 145 D C 1.676 177.993 176.300 0.029 0.000 1.034 145 D CA 0.295 54.309 54.000 0.023 0.000 0.861 145 D CB 0.568 41.367 40.800 -0.000 0.000 0.943 145 D HN 0.712 nan 8.370 nan 0.000 0.515 146 E N 1.415 121.643 120.200 0.047 0.000 2.097 146 E HA -0.161 4.186 4.350 -0.004 0.000 0.196 146 E C -0.903 175.736 176.600 0.064 0.000 1.000 146 E CA 1.022 57.435 56.400 0.023 0.000 0.804 146 E CB -0.416 29.296 29.700 0.020 0.000 0.740 146 E HN 0.137 nan 8.360 nan 0.000 0.454 147 P HA 0.003 nan 4.420 nan 0.000 0.230 147 P C -0.506 177.029 177.300 0.392 0.000 1.158 147 P CA 0.936 64.215 63.100 0.299 0.000 0.769 147 P CB 0.220 32.071 31.700 0.252 0.000 0.807 148 T N -0.018 114.687 114.554 0.251 0.000 2.829 148 T HA 0.636 4.983 4.350 -0.004 0.000 0.280 148 T C -0.358 174.392 174.700 0.083 0.000 0.999 148 T CA -0.600 61.648 62.100 0.246 0.000 0.983 148 T CB 1.911 70.958 68.868 0.298 0.000 0.968 148 T HN -0.148 nan 8.240 nan 0.000 0.446 149 A N 2.796 125.680 122.820 0.107 0.000 2.260 149 A HA 0.670 4.987 4.320 -0.004 0.000 0.308 149 A C 0.741 178.460 177.584 0.225 0.000 1.254 149 A CA -0.747 51.359 52.037 0.115 0.000 0.874 149 A CB 0.151 19.275 19.000 0.207 0.000 1.153 149 A HN 0.898 nan 8.150 nan 0.000 0.527 150 S N 2.406 118.215 115.700 0.181 0.000 2.624 150 S HA 0.231 4.699 4.470 -0.004 0.000 0.263 150 S C 1.274 175.985 174.600 0.184 0.000 1.287 150 S CA -0.026 58.297 58.200 0.205 0.000 0.990 150 S CB 0.730 64.014 63.200 0.140 0.000 0.950 150 S HN 0.818 nan 8.310 nan 0.000 0.561 151 R N 0.397 121.002 120.500 0.174 0.000 2.073 151 R HA -0.141 4.197 4.340 -0.004 0.000 0.234 151 R C 1.195 177.488 176.300 -0.011 0.000 1.134 151 R CA 2.085 58.216 56.100 0.052 0.000 0.952 151 R CB -0.646 29.629 30.300 -0.042 0.000 0.850 151 R HN 0.775 nan 8.270 nan 0.000 0.433 152 D N -0.456 119.944 120.400 -0.000 0.000 2.117 152 D HA -0.203 4.435 4.640 -0.004 0.000 0.197 152 D C 1.649 177.973 176.300 0.040 0.000 0.987 152 D CA 1.144 55.140 54.000 -0.006 0.000 0.829 152 D CB -0.470 40.336 40.800 0.010 0.000 0.961 152 D HN 0.290 nan 8.370 nan 0.000 0.460 153 Y N 1.354 121.649 120.300 -0.008 0.000 2.114 153 Y HA -0.243 4.303 4.550 -0.005 0.000 0.282 153 Y C 2.177 178.074 175.900 -0.004 0.000 1.165 153 Y CA 1.231 59.333 58.100 0.003 0.000 1.148 153 Y CB -0.347 38.124 38.460 0.018 0.000 0.972 153 Y HN -0.068 nan 8.280 nan 0.000 0.504 154 L N -0.060 121.166 121.223 0.005 0.000 2.109 154 L HA -0.134 4.203 4.340 -0.004 0.000 0.207 154 L C 2.181 179.043 176.870 -0.014 0.000 1.086 154 L CA 1.500 56.291 54.840 -0.082 0.000 0.760 154 L CB -0.899 41.051 42.059 -0.181 0.000 0.910 154 L HN 0.365 nan 8.230 nan 0.000 0.437 155 L N -0.700 120.569 121.223 0.077 0.000 2.042 155 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 155 L C 2.398 179.259 176.870 -0.015 0.000 1.076 155 L CA 1.424 56.310 54.840 0.077 0.000 0.749 155 L CB -1.196 40.838 42.059 -0.042 0.000 0.893 155 L HN 0.475 nan 8.230 nan 0.000 0.432 156 G N -0.900 107.847 108.800 -0.088 0.000 2.471 156 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.219 156 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.219 156 G C 1.646 176.456 174.900 -0.151 0.000 1.125 156 G CA 0.143 45.173 45.100 -0.117 0.000 0.775 156 G HN 0.210 nan 8.290 nan 0.000 0.548 157 R N -0.406 119.967 120.500 -0.212 0.000 2.334 157 R HA 0.267 4.605 4.340 -0.004 0.000 0.216 157 R C 0.564 176.810 176.300 -0.090 0.000 0.905 157 R CA -0.327 55.654 56.100 -0.199 0.000 1.064 157 R CB -0.129 29.974 30.300 -0.328 0.000 1.046 157 R HN 0.305 nan 8.270 nan 0.000 0.508 158 L N 0.565 121.762 121.223 -0.044 0.000 2.514 158 L HA -0.014 4.323 4.340 -0.004 0.000 0.280 158 L C 1.446 178.320 176.870 0.007 0.000 1.223 158 L CA 1.091 55.933 54.840 0.004 0.000 0.864 158 L CB 0.146 42.241 42.059 0.060 0.000 1.118 158 L HN 0.460 nan 8.230 nan 0.000 0.494 159 G N 1.754 110.566 108.800 0.019 0.000 2.212 159 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.266 159 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.266 159 G C 0.487 175.393 174.900 0.011 0.000 0.978 159 G CA 0.159 45.272 45.100 0.021 0.000 0.632 159 G HN 1.006 nan 8.290 nan 0.000 0.537 160 A N -0.052 122.768 122.820 -0.001 0.000 2.406 160 A HA 0.775 5.092 4.320 -0.004 0.000 0.243 160 A C 1.740 179.328 177.584 0.007 0.000 1.082 160 A CA 0.980 53.016 52.037 -0.003 0.000 0.786 160 A CB 0.397 19.387 19.000 -0.016 0.000 1.029 160 A HN 1.703 nan 8.150 nan 0.000 0.495 161 A N 0.410 123.234 122.820 0.007 0.000 1.975 161 A HA 0.033 4.351 4.320 -0.004 0.000 0.215 161 A C 1.179 178.770 177.584 0.012 0.000 1.170 161 A CA 1.477 53.520 52.037 0.009 0.000 0.656 161 A CB -0.305 18.698 19.000 0.006 0.000 0.821 161 A HN 0.836 nan 8.150 nan 0.000 0.449 162 D N -0.896 119.512 120.400 0.014 0.000 2.358 162 D HA 0.257 4.895 4.640 -0.004 0.000 0.224 162 D C 0.015 176.337 176.300 0.036 0.000 1.123 162 D CA -0.232 53.781 54.000 0.022 0.000 0.833 162 D CB -0.176 40.638 40.800 0.023 0.000 0.946 162 D HN 0.280 nan 8.370 nan 0.000 0.505 163 L N 0.457 121.701 121.223 0.034 0.000 2.346 163 L HA 0.764 5.101 4.340 -0.004 0.000 0.274 163 L C -1.307 175.595 176.870 0.053 0.000 1.007 163 L CA -0.892 53.978 54.840 0.050 0.000 0.818 163 L CB 2.019 44.098 42.059 0.033 0.000 1.284 163 L HN 0.026 nan 8.230 nan 0.000 0.424 164 A N 5.705 128.570 122.820 0.075 0.000 2.355 164 A HA 0.782 5.100 4.320 -0.004 0.000 0.317 164 A C -0.951 176.699 177.584 0.111 0.000 1.094 164 A CA -0.499 51.583 52.037 0.075 0.000 0.764 164 A CB 0.773 19.810 19.000 0.062 0.000 1.230 164 A HN 0.682 nan 8.150 nan 0.000 0.448 165 I N 2.244 122.881 120.570 0.111 0.000 2.330 165 I HA 0.206 4.374 4.170 -0.004 0.000 0.289 165 I C -0.915 175.323 176.117 0.201 0.000 1.001 165 I CA -0.270 61.124 61.300 0.157 0.000 1.193 165 I CB 1.279 39.357 38.000 0.130 0.000 1.345 165 I HN 0.769 nan 8.210 nan 0.000 0.461 166 W N 8.134 129.424 121.300 -0.018 0.000 2.295 166 W HA 0.286 4.944 4.660 -0.004 0.000 0.333 166 W C -0.328 176.084 176.519 -0.178 0.000 0.990 166 W CA -1.149 56.149 57.345 -0.078 0.000 1.453 166 W CB 0.359 29.776 29.460 -0.072 0.000 1.263 166 W HN 0.404 nan 8.180 nan 0.000 0.380 167 D N 4.194 124.657 120.400 0.104 0.000 2.338 167 D HA 0.248 4.885 4.640 -0.004 0.000 0.255 167 D C 0.707 176.950 176.300 -0.094 0.000 1.237 167 D CA 0.185 54.024 54.000 -0.268 0.000 0.883 167 D CB 1.347 42.095 40.800 -0.087 0.000 1.087 167 D HN 0.426 nan 8.370 nan 0.000 0.485 168 A N 5.056 127.715 122.820 -0.269 0.000 2.307 168 A HA 0.108 4.425 4.320 -0.004 0.000 0.218 168 A C 1.161 178.689 177.584 -0.093 0.000 1.228 168 A CA -0.095 51.851 52.037 -0.152 0.000 0.857 168 A CB 0.060 18.832 19.000 -0.380 0.000 0.897 168 A HN 0.500 nan 8.150 nan 0.000 0.495 169 R N 0.533 120.962 120.500 -0.117 0.000 2.668 169 R HA 0.354 4.691 4.340 -0.004 0.000 0.268 169 R C 0.656 176.951 176.300 -0.008 0.000 1.232 169 R CA 0.304 56.362 56.100 -0.071 0.000 1.166 169 R CB 0.161 30.416 30.300 -0.075 0.000 1.179 169 R HN 0.415 nan 8.270 nan 0.000 0.606 170 S N 0.318 116.023 115.700 0.009 0.000 2.579 170 S HA 0.076 4.544 4.470 -0.004 0.000 0.275 170 S C -1.912 172.692 174.600 0.005 0.000 1.345 170 S CA -1.201 57.004 58.200 0.009 0.000 1.031 170 S CB 1.054 64.267 63.200 0.021 0.000 0.892 170 S HN 0.311 nan 8.310 nan 0.000 0.529 171 P HA -0.209 nan 4.420 nan 0.000 0.216 171 P C 1.903 179.249 177.300 0.075 0.000 1.150 171 P CA 1.357 64.470 63.100 0.021 0.000 0.843 171 P CB -0.116 31.573 31.700 -0.019 0.000 0.787 172 Q N 0.532 120.354 119.800 0.037 0.000 2.170 172 Q HA -0.208 4.129 4.340 -0.004 0.000 0.203 172 Q C 1.647 177.659 176.000 0.021 0.000 0.976 172 Q CA 1.770 57.593 55.803 0.033 0.000 0.858 172 Q CB -1.138 27.613 28.738 0.021 0.000 0.907 172 Q HN 0.359 nan 8.270 nan 0.000 0.433 173 E N 0.263 120.466 120.200 0.006 0.000 2.046 173 E HA -0.163 4.184 4.350 -0.004 0.000 0.190 173 E C 1.878 178.431 176.600 -0.079 0.000 0.982 173 E CA 1.117 57.482 56.400 -0.059 0.000 0.800 173 E CB -0.381 29.264 29.700 -0.091 0.000 0.756 173 E HN 0.391 nan 8.360 nan 0.000 0.449 174 Y N 1.745 121.964 120.300 -0.136 0.000 2.151 174 Y HA -0.210 4.337 4.550 -0.005 0.000 0.284 174 Y C 1.768 177.709 175.900 0.068 0.000 1.166 174 Y CA 1.620 59.661 58.100 -0.098 0.000 1.163 174 Y CB 0.120 38.509 38.460 -0.119 0.000 0.974 174 Y HN -0.184 nan 8.280 nan 0.000 0.511 175 R N -0.243 120.299 120.500 0.071 0.000 2.310 175 R HA 0.140 4.477 4.340 -0.004 0.000 0.202 175 R C 1.236 177.520 176.300 -0.028 0.000 0.933 175 R CA 0.550 56.663 56.100 0.021 0.000 1.054 175 R CB -0.321 30.030 30.300 0.084 0.000 0.985 175 R HN 0.545 nan 8.270 nan 0.000 0.489 176 G N 1.696 110.461 108.800 -0.059 0.000 2.249 176 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.273 176 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.273 176 G C 0.430 175.331 174.900 0.000 0.000 1.036 176 G CA 0.685 45.760 45.100 -0.041 0.000 0.824 176 G HN 0.461 nan 8.290 nan 0.000 0.504 177 E N -0.641 119.563 120.200 0.007 0.000 2.170 177 E HA 0.064 4.411 4.350 -0.004 0.000 0.191 177 E C 1.338 177.951 176.600 0.022 0.000 0.981 177 E CA 0.710 57.121 56.400 0.018 0.000 0.830 177 E CB 0.258 29.971 29.700 0.021 0.000 0.775 177 E HN 0.448 nan 8.360 nan 0.000 0.470 178 K N 1.509 121.919 120.400 0.017 0.000 2.425 178 K HA 0.292 4.609 4.320 -0.004 0.000 0.259 178 K C -1.490 175.130 176.600 0.032 0.000 0.978 178 K CA -0.292 56.011 56.287 0.025 0.000 0.883 178 K CB 1.382 33.895 32.500 0.022 0.000 1.110 178 K HN -0.175 nan 8.250 nan 0.000 0.436 179 V N 6.923 126.872 119.914 0.059 0.000 2.357 179 V HA 0.267 4.384 4.120 -0.004 0.000 0.284 179 V C 0.458 176.626 176.094 0.125 0.000 1.018 179 V CA -0.594 61.766 62.300 0.100 0.000 0.841 179 V CB 1.266 33.151 31.823 0.102 0.000 0.991 179 V HN 0.780 nan 8.190 nan 0.000 0.437 180 L N 3.955 125.286 121.223 0.179 0.000 2.910 180 L HA 0.714 5.051 4.340 -0.004 0.000 0.252 180 L C 0.582 177.581 176.870 0.214 0.000 1.195 180 L CA 0.215 55.160 54.840 0.176 0.000 1.003 180 L CB 0.284 42.443 42.059 0.166 0.000 1.328 180 L HN 0.755 nan 8.230 nan 0.000 0.540 181 A N -0.599 122.365 122.820 0.240 0.000 2.568 181 A HA 0.760 5.078 4.320 -0.004 0.000 0.291 181 A C 0.619 178.283 177.584 0.132 0.000 1.159 181 A CA 0.183 52.324 52.037 0.174 0.000 0.679 181 A CB 0.634 19.732 19.000 0.163 0.000 1.285 181 A HN -0.046 nan 8.150 nan 0.000 0.428 182 A N -0.533 122.323 122.820 0.061 0.000 2.070 182 A HA 0.146 4.464 4.320 -0.004 0.000 0.220 182 A C 0.863 178.494 177.584 0.077 0.000 1.159 182 A CA 1.547 53.611 52.037 0.045 0.000 0.656 182 A CB -0.316 18.684 19.000 -0.001 0.000 0.800 182 A HN 0.536 nan 8.150 nan 0.000 0.453 183 K N -0.758 119.718 120.400 0.127 0.000 2.378 183 K HA 0.515 4.832 4.320 -0.004 0.000 0.252 183 K C -0.221 176.641 176.600 0.437 0.000 0.931 183 K CA -0.204 56.204 56.287 0.200 0.000 0.794 183 K CB 2.034 34.616 32.500 0.136 0.000 1.181 183 K HN 0.200 nan 8.250 nan 0.000 0.425 184 G N 0.569 109.566 108.800 0.328 0.000 2.410 184 G HA2 0.756 4.713 3.960 -0.004 0.000 0.330 184 G HA3 0.756 4.713 3.960 -0.004 0.000 0.330 184 G C -0.180 174.833 174.900 0.188 0.000 1.142 184 G CA -0.112 45.153 45.100 0.276 0.000 0.902 184 G HN 0.769 nan 8.290 nan 0.000 0.491 185 G N 0.350 109.108 108.800 -0.070 0.000 2.250 185 G HA2 0.371 4.329 3.960 -0.004 0.000 0.252 185 G HA3 0.371 4.329 3.960 -0.004 0.000 0.252 185 G C -0.664 173.928 174.900 -0.513 0.000 1.325 185 G CA -0.085 44.880 45.100 -0.225 0.000 1.091 185 G HN 1.603 nan 8.290 nan 0.000 0.476 186 H N -1.325 117.563 119.070 -0.304 0.000 2.943 186 H HA 0.690 5.244 4.556 -0.005 0.000 0.323 186 H C -0.496 174.904 175.328 0.119 0.000 1.296 186 H CA -1.030 54.822 56.048 -0.327 0.000 1.155 186 H CB 1.196 30.671 29.762 -0.478 0.000 1.882 186 H HN 0.602 nan 8.280 nan 0.000 0.553 187 I N 2.047 122.787 120.570 0.283 0.000 2.496 187 I HA 0.090 4.257 4.170 -0.004 0.000 0.285 187 I C -2.189 174.026 176.117 0.164 0.000 1.080 187 I CA -1.686 59.630 61.300 0.026 0.000 1.404 187 I CB 0.757 38.540 38.000 -0.361 0.000 1.403 187 I HN 0.195 nan 8.210 nan 0.000 0.539 188 P HA 0.008 nan 4.420 nan 0.000 0.261 188 P C 0.759 178.144 177.300 0.143 0.000 1.183 188 P CA 0.764 63.953 63.100 0.149 0.000 0.761 188 P CB 0.509 32.287 31.700 0.131 0.000 0.785 189 G N 2.190 111.098 108.800 0.179 0.000 2.217 189 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.246 189 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.246 189 G C 0.503 175.491 174.900 0.146 0.000 0.990 189 G CA -0.008 45.175 45.100 0.138 0.000 0.627 189 G HN 0.837 nan 8.290 nan 0.000 0.522 190 A N -0.233 122.710 122.820 0.205 0.000 2.448 190 A HA 0.701 5.018 4.320 -0.004 0.000 0.239 190 A C 0.862 178.544 177.584 0.163 0.000 1.080 190 A CA 0.721 52.877 52.037 0.198 0.000 0.779 190 A CB 0.565 19.742 19.000 0.293 0.000 1.026 190 A HN 1.937 nan 8.150 nan 0.000 0.499 191 V N -0.542 119.396 119.914 0.041 0.000 3.046 191 V HA 0.764 4.882 4.120 -0.004 0.000 0.316 191 V C -0.430 175.464 176.094 -0.333 0.000 1.104 191 V CA -1.105 61.104 62.300 -0.152 0.000 1.006 191 V CB 1.952 33.700 31.823 -0.124 0.000 1.058 191 V HN 0.887 nan 8.190 nan 0.000 0.440 192 N N 0.950 119.290 118.700 -0.600 0.000 2.372 192 N HA 0.616 5.353 4.740 -0.004 0.000 0.285 192 N C -1.669 173.752 175.510 -0.148 0.000 1.008 192 N CA -0.527 52.200 53.050 -0.539 0.000 0.880 192 N CB 1.590 39.392 38.487 -1.142 0.000 1.239 192 N HN 0.825 nan 8.380 nan 0.000 0.484 193 F N 2.447 122.365 119.950 -0.054 0.000 2.959 193 F HA 0.269 4.794 4.527 -0.005 0.000 0.379 193 F C -0.013 175.947 175.800 0.267 0.000 1.215 193 F CA -0.734 57.291 58.000 0.042 0.000 1.190 193 F CB 0.689 39.612 39.000 -0.127 0.000 1.574 193 F HN 0.492 nan 8.300 nan 0.000 0.575 194 E N 4.744 124.896 120.200 -0.080 0.000 2.568 194 E HA -0.166 4.181 4.350 -0.004 0.000 0.262 194 E C 1.074 177.751 176.600 0.128 0.000 0.961 194 E CA 0.499 56.915 56.400 0.026 0.000 0.945 194 E CB 0.412 30.073 29.700 -0.065 0.000 0.924 194 E HN 0.759 nan 8.360 nan 0.000 0.467 195 W N 4.870 126.125 121.300 -0.075 0.000 2.304 195 W HA -0.282 4.376 4.660 -0.003 0.000 0.315 195 W C 1.477 177.970 176.519 -0.045 0.000 1.233 195 W CA 2.147 59.450 57.345 -0.070 0.000 1.261 195 W CB -1.939 27.395 29.460 -0.211 0.000 1.150 195 W HN 0.607 nan 8.180 nan 0.000 0.494 196 T N -0.214 113.949 114.554 -0.651 0.000 2.881 196 T HA 0.047 4.394 4.350 -0.004 0.000 0.270 196 T C 2.136 176.656 174.700 -0.300 0.000 1.068 196 T CA 2.155 63.882 62.100 -0.621 0.000 1.131 196 T CB -0.960 67.542 68.868 -0.609 0.000 0.871 196 T HN 0.264 nan 8.240 nan 0.000 0.479 197 A N 1.454 124.106 122.820 -0.279 0.000 2.067 197 A HA 0.447 4.764 4.320 -0.004 0.000 0.219 197 A C 2.604 180.163 177.584 -0.042 0.000 1.158 197 A CA 1.298 53.137 52.037 -0.330 0.000 0.661 197 A CB -1.003 17.510 19.000 -0.812 0.000 0.801 197 A HN 0.730 nan 8.150 nan 0.000 0.452 198 A N -1.116 121.816 122.820 0.188 0.000 2.169 198 A HA 0.388 4.705 4.320 -0.004 0.000 0.212 198 A C 1.072 178.751 177.584 0.158 0.000 1.153 198 A CA 0.219 52.473 52.037 0.362 0.000 0.756 198 A CB -0.299 18.983 19.000 0.471 0.000 0.813 198 A HN 0.540 nan 8.150 nan 0.000 0.471 199 M N -0.162 119.461 119.600 0.037 0.000 2.444 199 M HA 0.318 4.795 4.480 -0.004 0.000 0.319 199 M C -0.785 175.519 176.300 0.006 0.000 1.183 199 M CA -0.554 54.752 55.300 0.009 0.000 1.032 199 M CB 1.135 33.683 32.600 -0.088 0.000 1.569 199 M HN 0.070 nan 8.290 nan 0.000 0.468 200 D N 2.597 123.010 120.400 0.021 0.000 2.461 200 D HA 0.300 4.937 4.640 -0.004 0.000 0.240 200 D C -2.026 174.276 176.300 0.004 0.000 1.094 200 D CA -2.051 51.958 54.000 0.014 0.000 0.868 200 D CB 1.528 42.348 40.800 0.034 0.000 1.062 200 D HN 0.207 nan 8.370 nan 0.000 0.530 201 P HA -0.083 nan 4.420 nan 0.000 0.234 201 P C 0.979 178.277 177.300 -0.003 0.000 1.167 201 P CA 0.453 63.544 63.100 -0.016 0.000 0.763 201 P CB 0.256 31.937 31.700 -0.032 0.000 0.835 202 S N -0.381 115.320 115.700 0.001 0.000 2.528 202 S HA 0.066 4.533 4.470 -0.004 0.000 0.219 202 S C 1.352 175.958 174.600 0.010 0.000 0.985 202 S CA -0.148 58.054 58.200 0.004 0.000 0.914 202 S CB -0.447 62.754 63.200 0.003 0.000 0.776 202 S HN 0.104 nan 8.310 nan 0.000 0.526 203 R N 1.017 121.528 120.500 0.017 0.000 2.834 203 R HA 0.554 4.892 4.340 -0.004 0.000 0.362 203 R C 0.322 176.641 176.300 0.032 0.000 1.147 203 R CA 0.221 56.335 56.100 0.023 0.000 1.125 203 R CB 0.467 30.784 30.300 0.029 0.000 1.361 203 R HN 0.370 nan 8.270 nan 0.000 0.598 204 A N 1.111 123.947 122.820 0.028 0.000 2.822 204 A HA -0.212 4.105 4.320 -0.004 0.000 0.287 204 A C 0.838 178.455 177.584 0.055 0.000 1.479 204 A CA 0.986 53.047 52.037 0.039 0.000 0.779 204 A CB -1.891 17.134 19.000 0.041 0.000 1.022 204 A HN 0.765 nan 8.150 nan 0.000 0.532 205 L N -3.945 117.304 121.223 0.043 0.000 4.496 205 L HA -0.260 4.077 4.340 -0.004 0.000 0.419 205 L C 1.055 177.984 176.870 0.098 0.000 1.139 205 L CA 1.187 56.057 54.840 0.050 0.000 0.975 205 L CB -1.823 40.265 42.059 0.048 0.000 2.099 205 L HN 0.793 nan 8.230 nan 0.000 0.818 206 R N 0.321 120.879 120.500 0.098 0.000 2.905 206 R HA 0.319 4.656 4.340 -0.004 0.000 0.273 206 R C 0.541 176.928 176.300 0.146 0.000 1.033 206 R CA -0.366 55.814 56.100 0.133 0.000 1.182 206 R CB 0.462 30.822 30.300 0.099 0.000 1.097 206 R HN 0.104 nan 8.270 nan 0.000 0.504 207 I N 3.032 123.717 120.570 0.191 0.000 2.587 207 I HA -0.025 4.143 4.170 -0.004 0.000 0.284 207 I C 1.029 177.223 176.117 0.128 0.000 1.134 207 I CA 0.149 61.553 61.300 0.174 0.000 1.410 207 I CB 0.226 38.352 38.000 0.209 0.000 1.392 207 I HN 0.480 nan 8.210 nan 0.000 0.545 208 R N 3.724 124.292 120.500 0.113 0.000 2.583 208 R HA -0.020 4.317 4.340 -0.004 0.000 0.274 208 R C 0.856 177.205 176.300 0.082 0.000 0.998 208 R CA 0.419 56.573 56.100 0.090 0.000 1.081 208 R CB -0.229 30.129 30.300 0.096 0.000 0.940 208 R HN 0.785 nan 8.270 nan 0.000 0.413 209 T N -1.809 112.784 114.554 0.065 0.000 3.035 209 T HA -0.125 4.223 4.350 -0.004 0.000 0.268 209 T C 0.886 175.613 174.700 0.045 0.000 1.109 209 T CA 0.949 63.083 62.100 0.057 0.000 1.119 209 T CB -0.197 68.699 68.868 0.047 0.000 0.900 209 T HN 0.818 nan 8.240 nan 0.000 0.503 210 D N 0.462 120.886 120.400 0.040 0.000 2.358 210 D HA 0.103 4.741 4.640 -0.004 0.000 0.224 210 D C 1.534 177.837 176.300 0.005 0.000 1.123 210 D CA -0.445 53.569 54.000 0.022 0.000 0.833 210 D CB -0.240 40.573 40.800 0.022 0.000 0.946 210 D HN 0.372 nan 8.370 nan 0.000 0.505 211 I N 1.592 122.170 120.570 0.013 0.000 2.208 211 I HA -0.218 3.949 4.170 -0.004 0.000 0.245 211 I C 2.232 178.283 176.117 -0.109 0.000 1.097 211 I CA 1.381 62.659 61.300 -0.036 0.000 1.363 211 I CB -0.310 37.701 38.000 0.018 0.000 1.051 211 I HN 0.089 nan 8.210 nan 0.000 0.413 212 A N 0.300 123.095 122.820 -0.043 0.000 1.883 212 A HA -0.114 4.203 4.320 -0.004 0.000 0.217 212 A C 2.472 180.008 177.584 -0.080 0.000 1.186 212 A CA 1.803 53.819 52.037 -0.035 0.000 0.624 212 A CB -1.828 17.185 19.000 0.021 0.000 0.822 212 A HN 0.512 nan 8.150 nan 0.000 0.444 213 G N -0.653 108.108 108.800 -0.065 0.000 2.442 213 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.219 213 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.219 213 G C 1.659 176.488 174.900 -0.119 0.000 1.141 213 G CA 0.884 45.942 45.100 -0.071 0.000 0.763 213 G HN 0.426 nan 8.290 nan 0.000 0.554 214 R N 0.130 120.534 120.500 -0.159 0.000 2.092 214 R HA 0.112 4.450 4.340 -0.004 0.000 0.231 214 R C 2.614 178.652 176.300 -0.436 0.000 1.119 214 R CA 0.482 56.446 56.100 -0.226 0.000 0.970 214 R CB -0.936 29.244 30.300 -0.199 0.000 0.864 214 R HN 0.404 nan 8.270 nan 0.000 0.440 215 L N 0.540 121.442 121.223 -0.534 0.000 2.056 215 L HA -0.118 4.219 4.340 -0.004 0.000 0.207 215 L C 2.185 178.859 176.870 -0.327 0.000 1.078 215 L CA 1.321 55.794 54.840 -0.612 0.000 0.749 215 L CB -0.451 41.272 42.059 -0.560 0.000 0.901 215 L HN 0.181 nan 8.230 nan 0.000 0.433 216 E N 0.322 120.404 120.200 -0.196 0.000 2.110 216 E HA -0.242 4.105 4.350 -0.004 0.000 0.193 216 E C 2.010 178.539 176.600 -0.118 0.000 0.988 216 E CA 1.063 57.391 56.400 -0.121 0.000 0.804 216 E CB -0.031 29.619 29.700 -0.083 0.000 0.745 216 E HN 0.443 nan 8.360 nan 0.000 0.458 217 E N 0.213 120.337 120.200 -0.126 0.000 2.171 217 E HA -0.184 4.164 4.350 -0.004 0.000 0.197 217 E C 1.415 177.955 176.600 -0.100 0.000 0.997 217 E CA 0.785 57.128 56.400 -0.094 0.000 0.810 217 E CB 0.031 29.684 29.700 -0.078 0.000 0.738 217 E HN 0.267 nan 8.360 nan 0.000 0.467 218 L N -0.965 120.167 121.223 -0.151 0.000 2.667 218 L HA 0.220 4.557 4.340 -0.004 0.000 0.232 218 L C 1.160 177.957 176.870 -0.122 0.000 1.138 218 L CA 0.173 54.926 54.840 -0.145 0.000 0.921 218 L CB 0.499 42.433 42.059 -0.209 0.000 1.180 218 L HN 0.259 nan 8.230 nan 0.000 0.487 219 G N 0.998 109.736 108.800 -0.103 0.000 2.148 219 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.254 219 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.254 219 G C 0.274 175.136 174.900 -0.064 0.000 0.981 219 G CA -0.169 44.890 45.100 -0.069 0.000 0.670 219 G HN 0.333 nan 8.290 nan 0.000 0.528 220 I N 2.963 123.464 120.570 -0.114 0.000 2.213 220 I HA 0.292 4.460 4.170 -0.004 0.000 0.295 220 I C 1.056 177.236 176.117 0.105 0.000 1.172 220 I CA 0.500 61.758 61.300 -0.071 0.000 1.443 220 I CB -0.051 37.745 38.000 -0.340 0.000 1.491 220 I HN 0.296 nan 8.210 nan 0.000 0.652 221 T N 1.059 115.670 114.554 0.094 0.000 2.918 221 T HA 0.432 4.780 4.350 -0.004 0.000 0.286 221 T C -1.866 172.732 174.700 -0.170 0.000 1.026 221 T CA -2.067 60.012 62.100 -0.035 0.000 1.031 221 T CB 2.156 70.978 68.868 -0.077 0.000 1.046 221 T HN 0.103 nan 8.240 nan 0.000 0.479 222 P HA 0.015 nan 4.420 nan 0.000 0.233 222 P C 0.766 177.924 177.300 -0.237 0.000 1.167 222 P CA 0.599 63.271 63.100 -0.712 0.000 0.770 222 P CB 0.071 31.212 31.700 -0.932 0.000 0.837 223 D N -0.413 119.892 120.400 -0.159 0.000 2.363 223 D HA -0.033 4.604 4.640 -0.004 0.000 0.226 223 D C 0.318 176.602 176.300 -0.026 0.000 1.020 223 D CA 0.430 54.385 54.000 -0.075 0.000 0.892 223 D CB 0.102 40.864 40.800 -0.064 0.000 0.900 223 D HN 0.210 nan 8.370 nan 0.000 0.531 224 K N 0.601 120.999 120.400 -0.002 0.000 2.208 224 K HA 0.242 4.559 4.320 -0.004 0.000 0.247 224 K C -0.229 176.426 176.600 0.091 0.000 0.953 224 K CA -0.807 55.507 56.287 0.045 0.000 0.837 224 K CB 2.292 34.824 32.500 0.052 0.000 1.131 224 K HN -0.078 nan 8.250 nan 0.000 0.431 225 E N 2.852 123.110 120.200 0.097 0.000 2.324 225 E HA 0.025 4.373 4.350 -0.004 0.000 0.271 225 E C -0.633 176.056 176.600 0.148 0.000 1.028 225 E CA -0.405 56.072 56.400 0.128 0.000 0.890 225 E CB 0.480 30.264 29.700 0.141 0.000 1.004 225 E HN 0.263 nan 8.360 nan 0.000 0.431 226 I N 5.556 126.228 120.570 0.171 0.000 2.315 226 I HA 0.195 4.362 4.170 -0.004 0.000 0.291 226 I C -0.247 175.970 176.117 0.167 0.000 1.006 226 I CA -0.744 60.662 61.300 0.177 0.000 1.265 226 I CB 1.034 39.146 38.000 0.188 0.000 1.387 226 I HN 0.293 nan 8.210 nan 0.000 0.475 227 V N 5.685 125.704 119.914 0.174 0.000 2.378 227 V HA 0.439 4.557 4.120 -0.004 0.000 0.288 227 V C 0.271 176.471 176.094 0.176 0.000 1.016 227 V CA -0.358 62.044 62.300 0.170 0.000 0.840 227 V CB 1.884 33.805 31.823 0.163 0.000 0.994 227 V HN 0.870 nan 8.190 nan 0.000 0.431 228 T N 4.024 118.649 114.554 0.119 0.000 2.912 228 T HA 0.807 5.154 4.350 -0.004 0.000 0.288 228 T C -0.878 173.825 174.700 0.005 0.000 1.030 228 T CA -0.339 61.772 62.100 0.019 0.000 1.020 228 T CB 1.128 69.891 68.868 -0.175 0.000 1.056 228 T HN 1.110 nan 8.240 nan 0.000 0.480 229 H N -0.152 118.862 119.070 -0.093 0.000 2.981 229 H HA 0.711 5.265 4.556 -0.004 0.000 0.327 229 H C -0.146 175.117 175.328 -0.110 0.000 1.342 229 H CA -0.498 55.494 56.048 -0.093 0.000 1.123 229 H CB 0.376 30.171 29.762 0.054 0.000 1.851 229 H HN 0.867 nan 8.280 nan 0.000 0.531 230 C N -0.119 119.190 119.300 0.015 0.000 4.331 230 C HA 0.470 4.927 4.460 -0.004 0.000 0.199 230 C C 1.487 176.605 174.990 0.212 0.000 3.717 230 C CA 0.469 59.474 59.018 -0.021 0.000 1.767 230 C CB 0.673 28.264 27.740 -0.247 0.000 4.439 230 C HN 0.944 nan 8.230 nan 0.000 0.476 231 Q N 1.395 121.237 119.800 0.069 0.000 2.134 231 Q HA 0.121 4.458 4.340 -0.004 0.000 0.195 231 Q C 1.585 177.621 176.000 0.060 0.000 0.958 231 Q CA 2.733 58.622 55.803 0.142 0.000 0.840 231 Q CB -0.088 28.708 28.738 0.096 0.000 0.918 231 Q HN 0.960 nan 8.270 nan 0.000 0.467 232 T N -3.577 110.967 114.554 -0.016 0.000 3.288 232 T HA 0.188 4.535 4.350 -0.004 0.000 0.293 232 T C -0.165 174.504 174.700 -0.053 0.000 1.008 232 T CA 0.107 62.189 62.100 -0.030 0.000 0.929 232 T CB -0.335 68.535 68.868 0.005 0.000 1.152 232 T HN 0.554 nan 8.240 nan 0.000 0.517 233 H N 0.085 119.002 119.070 -0.256 0.000 2.791 233 H HA -0.291 4.262 4.556 -0.005 0.000 0.302 233 H C 0.620 175.727 175.328 -0.368 0.000 1.198 233 H CA 1.101 56.919 56.048 -0.382 0.000 1.145 233 H CB -1.130 28.309 29.762 -0.539 0.000 1.385 233 H HN 0.865 nan 8.280 nan 0.000 0.409 234 H N 0.219 118.955 119.070 -0.558 0.000 2.337 234 H HA 0.108 4.661 4.556 -0.005 0.000 0.311 234 H C 2.199 176.914 175.328 -1.022 0.000 1.054 234 H CA 0.425 55.937 56.048 -0.894 0.000 1.385 234 H CB 0.347 29.482 29.762 -1.045 0.000 1.437 234 H HN 0.401 nan 8.280 nan 0.000 0.553 235 R N 0.637 120.376 120.500 -1.270 0.000 2.148 235 R HA -0.056 4.282 4.340 -0.004 0.000 0.227 235 R C 2.240 178.013 176.300 -0.877 0.000 1.103 235 R CA 1.272 56.365 56.100 -1.679 0.000 0.983 235 R CB 0.055 29.317 30.300 -1.730 0.000 0.874 235 R HN 0.341 nan 8.270 nan 0.000 0.451 236 S N -0.713 114.610 115.700 -0.628 0.000 2.603 236 S HA 0.055 4.523 4.470 -0.004 0.000 0.220 236 S C 1.753 176.112 174.600 -0.402 0.000 0.967 236 S CA 0.282 58.222 58.200 -0.435 0.000 0.920 236 S CB 0.561 63.623 63.200 -0.230 0.000 0.773 236 S HN 0.376 nan 8.310 nan 0.000 0.529 237 G N 2.245 110.704 108.800 -0.568 0.000 2.404 237 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.215 237 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.215 237 G C 1.239 175.991 174.900 -0.246 0.000 1.174 237 G CA 0.829 45.642 45.100 -0.478 0.000 0.780 237 G HN 0.484 nan 8.290 nan 0.000 0.537 238 L N 1.746 122.821 121.223 -0.247 0.000 2.046 238 L HA -0.032 4.305 4.340 -0.004 0.000 0.208 238 L C 3.076 179.832 176.870 -0.190 0.000 1.077 238 L CA 2.857 57.612 54.840 -0.143 0.000 0.747 238 L CB -0.990 41.096 42.059 0.045 0.000 0.896 238 L HN 0.364 nan 8.230 nan 0.000 0.432 239 T N -3.597 110.721 114.554 -0.393 0.000 2.904 239 T HA -0.248 4.100 4.350 -0.004 0.000 0.267 239 T C 1.942 176.324 174.700 -0.531 0.000 1.059 239 T CA 1.320 62.915 62.100 -0.842 0.000 1.137 239 T CB -1.088 66.585 68.868 -1.991 0.000 0.879 239 T HN 0.484 nan 8.240 nan 0.000 0.467 240 Y N 2.007 122.064 120.300 -0.407 0.000 2.128 240 Y HA -0.050 4.497 4.550 -0.004 0.000 0.284 240 Y C 2.201 178.049 175.900 -0.088 0.000 1.154 240 Y CA 1.448 59.443 58.100 -0.175 0.000 1.149 240 Y CB -0.467 37.943 38.460 -0.082 0.000 0.976 240 Y HN 0.238 nan 8.280 nan 0.000 0.505 241 L N 0.434 121.728 121.223 0.118 0.000 2.083 241 L HA -0.162 4.175 4.340 -0.004 0.000 0.209 241 L C 2.024 178.897 176.870 0.005 0.000 1.083 241 L CA 1.706 56.584 54.840 0.063 0.000 0.752 241 L CB -0.784 41.256 42.059 -0.031 0.000 0.899 241 L HN 0.386 nan 8.230 nan 0.000 0.433 242 I N -0.200 120.359 120.570 -0.017 0.000 2.202 242 I HA -0.255 3.912 4.170 -0.004 0.000 0.242 242 I C 2.666 178.776 176.117 -0.012 0.000 1.091 242 I CA 1.116 62.444 61.300 0.046 0.000 1.368 242 I CB -0.723 37.365 38.000 0.147 0.000 1.058 242 I HN 0.382 nan 8.210 nan 0.000 0.410 243 A N 1.167 123.929 122.820 -0.097 0.000 1.892 243 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 243 A C 2.323 179.823 177.584 -0.140 0.000 1.188 243 A CA 1.738 53.563 52.037 -0.352 0.000 0.631 243 A CB -0.520 18.254 19.000 -0.376 0.000 0.822 243 A HN 0.293 nan 8.150 nan 0.000 0.447 244 K N -0.294 120.034 120.400 -0.119 0.000 2.044 244 K HA -0.198 4.119 4.320 -0.004 0.000 0.210 244 K C 2.288 178.935 176.600 0.079 0.000 1.049 244 K CA 1.496 57.770 56.287 -0.021 0.000 0.927 244 K CB -0.672 31.818 32.500 -0.016 0.000 0.713 244 K HN 0.478 nan 8.250 nan 0.000 0.443 245 A N 1.470 124.348 122.820 0.097 0.000 1.972 245 A HA -0.087 4.231 4.320 -0.004 0.000 0.219 245 A C 2.142 179.810 177.584 0.140 0.000 1.169 245 A CA 1.119 53.240 52.037 0.140 0.000 0.635 245 A CB -0.512 18.587 19.000 0.165 0.000 0.810 245 A HN 0.198 nan 8.150 nan 0.000 0.446 246 L N -1.232 120.082 121.223 0.152 0.000 2.599 246 L HA 0.152 4.490 4.340 -0.004 0.000 0.230 246 L C 1.572 178.583 176.870 0.235 0.000 1.141 246 L CA 0.537 55.502 54.840 0.208 0.000 0.877 246 L CB -0.232 42.001 42.059 0.290 0.000 1.009 246 L HN 0.598 nan 8.230 nan 0.000 0.447 247 G N -1.366 107.561 108.800 0.211 0.000 2.132 247 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.228 247 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.228 247 G C -0.116 174.889 174.900 0.175 0.000 1.000 247 G CA -0.589 44.600 45.100 0.149 0.000 0.693 247 G HN 0.147 nan 8.290 nan 0.000 0.515 248 Y N 0.425 120.726 120.300 0.002 0.000 2.620 248 Y HA 0.287 4.834 4.550 -0.005 0.000 0.330 248 Y C -0.158 175.736 175.900 -0.010 0.000 1.186 248 Y CA -0.877 57.221 58.100 -0.003 0.000 1.467 248 Y CB 0.804 39.266 38.460 0.003 0.000 1.262 248 Y HN 0.087 nan 8.280 nan 0.000 0.550 249 P HA -0.000 nan 4.420 nan 0.000 0.235 249 P C -0.327 177.011 177.300 0.062 0.000 1.177 249 P CA 0.826 63.959 63.100 0.054 0.000 0.785 249 P CB 0.650 32.361 31.700 0.018 0.000 0.885 250 R N 0.214 120.770 120.500 0.094 0.000 2.407 250 R HA 0.534 4.872 4.340 -0.004 0.000 0.298 250 R C -1.336 175.025 176.300 0.102 0.000 1.166 250 R CA -0.393 55.759 56.100 0.088 0.000 1.006 250 R CB 2.054 32.407 30.300 0.087 0.000 1.145 250 R HN -0.143 nan 8.270 nan 0.000 0.538 251 V N 2.917 122.865 119.914 0.057 0.000 2.760 251 V HA 0.471 4.589 4.120 -0.004 0.000 0.309 251 V C -0.531 175.613 176.094 0.083 0.000 1.077 251 V CA -0.924 61.384 62.300 0.013 0.000 0.910 251 V CB 2.544 34.252 31.823 -0.193 0.000 1.008 251 V HN 0.597 nan 8.190 nan 0.000 0.424 252 K N 1.863 122.364 120.400 0.168 0.000 2.469 252 K HA 0.709 5.027 4.320 -0.004 0.000 0.254 252 K C -0.186 176.568 176.600 0.255 0.000 0.939 252 K CA -0.694 55.755 56.287 0.269 0.000 0.812 252 K CB 2.680 35.275 32.500 0.158 0.000 1.301 252 K HN 0.892 nan 8.250 nan 0.000 0.433 253 G N 1.242 110.120 108.800 0.130 0.000 2.322 253 G HA2 0.171 4.128 3.960 -0.004 0.000 0.309 253 G HA3 0.171 4.128 3.960 -0.004 0.000 0.309 253 G C -1.244 173.428 174.900 -0.380 0.000 1.121 253 G CA -0.130 44.700 45.100 -0.449 0.000 0.886 253 G HN 0.544 nan 8.290 nan 0.000 0.447 254 Y N 3.869 123.933 120.300 -0.393 0.000 2.616 254 Y HA 0.426 4.973 4.550 -0.006 0.000 0.350 254 Y C 1.150 176.837 175.900 -0.356 0.000 1.119 254 Y CA -1.481 56.482 58.100 -0.229 0.000 1.467 254 Y CB 0.541 38.953 38.460 -0.081 0.000 1.287 254 Y HN 0.535 nan 8.280 nan 0.000 0.504 255 A N 4.339 126.870 122.820 -0.482 0.000 1.969 255 A HA -0.026 4.292 4.320 -0.004 0.000 0.218 255 A C 2.332 179.644 177.584 -0.454 0.000 1.169 255 A CA 1.414 53.131 52.037 -0.534 0.000 0.635 255 A CB -1.109 17.770 19.000 -0.202 0.000 0.810 255 A HN 0.890 nan 8.150 nan 0.000 0.445 256 G N -0.923 107.535 108.800 -0.570 0.000 2.446 256 G HA2 0.085 4.042 3.960 -0.004 0.000 0.217 256 G HA3 0.085 4.042 3.960 -0.004 0.000 0.217 256 G C 0.836 175.329 174.900 -0.679 0.000 1.168 256 G CA 1.222 46.028 45.100 -0.490 0.000 0.771 256 G HN 0.816 nan 8.290 nan 0.000 0.551 257 S N -2.839 111.965 115.700 -1.493 0.000 3.633 257 S HA -0.194 4.274 4.470 -0.004 0.000 0.637 257 S C 0.719 175.243 174.600 -0.127 0.000 2.289 257 S CA 0.471 58.272 58.200 -0.666 0.000 2.476 257 S CB -1.462 61.604 63.200 -0.224 0.000 0.330 257 S HN 0.508 nan 8.310 nan 0.000 1.787 258 W N 1.731 123.007 121.300 -0.040 0.000 2.465 258 W HA -0.028 4.631 4.660 -0.002 0.000 0.268 258 W C 1.999 178.576 176.519 0.097 0.000 1.242 258 W CA 1.441 58.842 57.345 0.094 0.000 1.248 258 W CB -1.031 28.515 29.460 0.143 0.000 1.118 258 W HN 0.860 nan 8.180 nan 0.000 0.587 259 G N 0.424 109.282 108.800 0.097 0.000 2.450 259 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.220 259 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.220 259 G C 1.385 176.259 174.900 -0.043 0.000 1.130 259 G CA 1.318 46.433 45.100 0.025 0.000 0.760 259 G HN 0.445 nan 8.290 nan 0.000 0.557 260 E N -1.163 119.005 120.200 -0.053 0.000 2.079 260 E HA -0.037 4.310 4.350 -0.004 0.000 0.191 260 E C 2.060 178.629 176.600 -0.052 0.000 0.961 260 E CA -0.141 56.246 56.400 -0.021 0.000 0.823 260 E CB -0.376 29.337 29.700 0.022 0.000 0.789 260 E HN 0.449 nan 8.360 nan 0.000 0.459 261 W N 1.494 122.636 121.300 -0.264 0.000 2.338 261 W HA -0.089 4.568 4.660 -0.004 0.000 0.304 261 W C 1.745 177.798 176.519 -0.777 0.000 1.212 261 W CA 2.018 59.109 57.345 -0.424 0.000 1.264 261 W CB -0.296 28.936 29.460 -0.379 0.000 1.142 261 W HN 0.232 nan 8.180 nan 0.000 0.512 262 G N -0.334 107.856 108.800 -1.015 0.000 2.650 262 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.214 262 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.214 262 G C 1.141 175.824 174.900 -0.361 0.000 1.136 262 G CA 0.426 44.915 45.100 -1.019 0.000 0.789 262 G HN 0.187 nan 8.290 nan 0.000 0.536 263 N N -0.647 117.892 118.700 -0.268 0.000 2.197 263 N HA 0.043 4.781 4.740 -0.004 0.000 0.201 263 N C -0.312 175.122 175.510 -0.126 0.000 1.148 263 N CA -0.192 52.774 53.050 -0.139 0.000 0.883 263 N CB 0.398 38.835 38.487 -0.084 0.000 1.012 263 N HN 0.301 nan 8.380 nan 0.000 0.507 264 H N 1.810 120.721 119.070 -0.265 0.000 2.502 264 H HA 0.193 4.745 4.556 -0.006 0.000 0.327 264 H C -1.638 173.534 175.328 -0.260 0.000 1.099 264 H CA -1.380 54.517 56.048 -0.251 0.000 1.323 264 H CB 2.309 31.892 29.762 -0.298 0.000 1.450 264 H HN -0.153 nan 8.280 nan 0.000 0.502 265 P HA -0.115 nan 4.420 nan 0.000 0.216 265 P C 0.586 177.819 177.300 -0.111 0.000 1.150 265 P CA 1.102 64.054 63.100 -0.247 0.000 0.837 265 P CB 0.428 31.939 31.700 -0.315 0.000 0.786 266 D N -1.529 118.941 120.400 0.117 0.000 2.363 266 D HA -0.021 4.617 4.640 -0.004 0.000 0.220 266 D C 0.403 176.553 176.300 -0.251 0.000 0.994 266 D CA 0.787 54.773 54.000 -0.024 0.000 0.890 266 D CB -0.546 40.262 40.800 0.013 0.000 0.906 266 D HN 0.265 nan 8.370 nan 0.000 0.530 267 T N 0.275 114.574 114.554 -0.425 0.000 2.767 267 T HA 0.455 4.802 4.350 -0.004 0.000 0.288 267 T C -2.599 171.867 174.700 -0.389 0.000 0.963 267 T CA -1.894 59.698 62.100 -0.847 0.000 1.019 267 T CB 2.078 69.769 68.868 -1.962 0.000 0.923 267 T HN -0.162 nan 8.240 nan 0.000 0.468 268 P HA 0.428 nan 4.420 nan 0.000 0.278 268 P C -0.799 176.708 177.300 0.344 0.000 1.238 268 P CA -0.509 62.656 63.100 0.108 0.000 0.794 268 P CB 1.019 32.798 31.700 0.132 0.000 0.955 269 V N 1.953 122.009 119.914 0.237 0.000 2.864 269 V HA 0.525 4.642 4.120 -0.004 0.000 0.314 269 V C 0.027 176.171 176.094 0.084 0.000 1.073 269 V CA -0.602 61.877 62.300 0.298 0.000 0.956 269 V CB 2.100 34.113 31.823 0.317 0.000 1.023 269 V HN 0.659 nan 8.190 nan 0.000 0.435 270 E N 2.282 122.417 120.200 -0.108 0.000 2.314 270 E HA 0.698 5.046 4.350 -0.004 0.000 0.272 270 E C -1.909 174.298 176.600 -0.655 0.000 0.884 270 E CA -0.596 55.628 56.400 -0.293 0.000 0.753 270 E CB 2.264 31.823 29.700 -0.235 0.000 1.213 270 E HN 0.560 nan 8.360 nan 0.000 0.432 271 L N 0.000 121.011 121.223 -0.354 0.000 2.949 271 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 271 L CA 0.000 54.686 54.840 -0.256 0.000 0.813 271 L CB 0.000 41.996 42.059 -0.104 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502