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 5tmp_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSKYIVIEGL EGAGKTTARN VVVETLEQLG IRDMVFTREP GGTQLAEKLR DATA SEQUENCE SLLLDIKSVG DEVITDKAEV LMFYAARVQL VETVIKPALA NGTWVIGDRH DATA SEQUENCE DLSTQAYQGG GRGIDQHMLA TLRDAVLGDF RPDLTLYLDV TPEVGLKRAR DATA SEQUENCE ARGELDRIEQ ESFDFFNRTR ARYLELAAQD KSIHTIDATQ PLEAVMDAIR DATA SEQUENCE TTVTHWVKEL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.260 176.300 -0.066 0.000 0.893 2 R CA 0.000 56.113 56.100 0.021 0.000 0.921 2 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 3 S N 2.421 118.058 115.700 -0.105 0.000 2.566 3 S HA 0.556 5.026 4.470 -0.000 0.000 0.280 3 S C -0.055 174.078 174.600 -0.779 0.000 1.343 3 S CA -0.251 57.681 58.200 -0.446 0.000 1.036 3 S CB 0.655 63.807 63.200 -0.079 0.000 0.866 3 S HN 0.721 nan 8.310 nan 0.000 0.526 4 K N 0.877 120.473 120.400 -1.341 0.000 2.477 4 K HA 0.303 4.623 4.320 -0.000 0.000 0.255 4 K C -1.791 174.694 176.600 -0.192 0.000 0.952 4 K CA -0.638 55.203 56.287 -0.744 0.000 0.826 4 K CB 1.776 33.697 32.500 -0.965 0.000 1.331 4 K HN 0.747 nan 8.250 nan 0.000 0.437 5 Y N 2.371 122.558 120.300 -0.189 0.000 2.369 5 Y HA 0.435 4.985 4.550 -0.000 0.000 0.337 5 Y C -0.867 174.965 175.900 -0.113 0.000 0.961 5 Y CA -1.416 56.628 58.100 -0.094 0.000 1.186 5 Y CB 0.336 38.714 38.460 -0.138 0.000 1.139 5 Y HN 0.464 nan 8.280 nan 0.000 0.494 6 I N 6.643 127.146 120.570 -0.111 0.000 2.404 6 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 6 I C -0.832 175.074 176.117 -0.352 0.000 0.992 6 I CA -0.812 60.313 61.300 -0.291 0.000 1.149 6 I CB 1.743 39.664 38.000 -0.132 0.000 1.315 6 I HN 0.262 nan 8.210 nan 0.000 0.446 7 V N 7.115 126.774 119.914 -0.424 0.000 2.555 7 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 7 V C -0.111 175.890 176.094 -0.155 0.000 1.038 7 V CA -0.598 61.525 62.300 -0.296 0.000 0.887 7 V CB 2.176 33.783 31.823 -0.360 0.000 0.991 7 V HN 0.461 nan 8.190 nan 0.000 0.434 8 I N 3.928 124.449 120.570 -0.081 0.000 2.412 8 I HA 0.547 4.717 4.170 -0.000 0.000 0.296 8 I C -0.043 176.074 176.117 -0.001 0.000 0.987 8 I CA -0.276 60.987 61.300 -0.061 0.000 1.180 8 I CB 1.503 39.457 38.000 -0.077 0.000 1.340 8 I HN 0.550 nan 8.210 nan 0.000 0.455 9 E N 3.356 123.563 120.200 0.011 0.000 2.410 9 E HA 0.852 5.202 4.350 -0.000 0.000 0.269 9 E C -0.496 176.088 176.600 -0.027 0.000 0.937 9 E CA -0.767 55.683 56.400 0.083 0.000 0.793 9 E CB 2.621 32.431 29.700 0.183 0.000 1.314 9 E HN 0.810 nan 8.360 nan 0.000 0.447 10 G N 0.005 108.773 108.800 -0.053 0.000 2.353 10 G HA2 0.100 4.060 3.960 -0.000 0.000 0.308 10 G HA3 0.100 4.060 3.960 -0.000 0.000 0.308 10 G C -1.055 173.915 174.900 0.117 0.000 1.418 10 G CA -0.991 44.002 45.100 -0.179 0.000 0.966 10 G HN 0.281 nan 8.290 nan 0.000 0.638 11 L N 0.231 121.537 121.223 0.138 0.000 2.474 11 L HA 0.262 4.602 4.340 -0.000 0.000 0.259 11 L C 1.188 178.169 176.870 0.185 0.000 1.232 11 L CA -0.225 54.782 54.840 0.279 0.000 0.821 11 L CB 0.286 42.444 42.059 0.166 0.000 1.108 11 L HN 0.595 nan 8.230 nan 0.000 0.495 12 E N 0.331 120.646 120.200 0.191 0.000 2.344 12 E HA 0.182 4.532 4.350 -0.000 0.000 0.270 12 E C 0.588 177.194 176.600 0.009 0.000 1.021 12 E CA 0.702 57.157 56.400 0.091 0.000 0.887 12 E CB 0.661 30.411 29.700 0.083 0.000 0.997 12 E HN 0.807 nan 8.360 nan 0.000 0.429 13 G N 2.416 111.215 108.800 -0.001 0.000 2.141 13 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.231 13 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.231 13 G C 0.784 175.661 174.900 -0.037 0.000 0.984 13 G CA 0.242 45.328 45.100 -0.024 0.000 0.660 13 G HN 0.625 nan 8.290 nan 0.000 0.525 14 A N -0.388 122.408 122.820 -0.040 0.000 1.975 14 A HA 0.563 4.883 4.320 -0.000 0.000 0.215 14 A C 2.450 179.981 177.584 -0.088 0.000 1.170 14 A CA 2.172 54.160 52.037 -0.082 0.000 0.656 14 A CB -0.229 18.702 19.000 -0.115 0.000 0.821 14 A HN 2.450 nan 8.150 nan 0.000 0.449 15 G N -0.889 107.871 108.800 -0.066 0.000 2.155 15 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.135 15 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.135 15 G C 0.625 175.482 174.900 -0.071 0.000 1.023 15 G CA 0.467 45.528 45.100 -0.065 0.000 0.688 15 G HN 0.373 nan 8.290 nan 0.000 0.499 16 K N -0.262 120.100 120.400 -0.065 0.000 2.113 16 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 16 K C 2.593 179.146 176.600 -0.078 0.000 1.047 16 K CA 2.129 58.375 56.287 -0.068 0.000 0.928 16 K CB -0.180 32.295 32.500 -0.042 0.000 0.716 16 K HN 0.494 nan 8.250 nan 0.000 0.446 17 T N -0.168 114.346 114.554 -0.067 0.000 2.770 17 T HA -0.089 4.260 4.350 -0.000 0.000 0.263 17 T C 1.981 176.636 174.700 -0.076 0.000 1.039 17 T CA 1.502 63.555 62.100 -0.078 0.000 1.142 17 T CB -0.441 68.395 68.868 -0.053 0.000 0.868 17 T HN 0.175 nan 8.240 nan 0.000 0.435 18 T N 2.265 116.782 114.554 -0.061 0.000 2.684 18 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 18 T C 2.453 177.115 174.700 -0.064 0.000 1.036 18 T CA 1.377 63.445 62.100 -0.054 0.000 1.148 18 T CB -0.689 68.150 68.868 -0.049 0.000 0.863 18 T HN 0.464 nan 8.240 nan 0.000 0.436 19 A N 1.438 124.213 122.820 -0.075 0.000 1.940 19 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 19 A C 2.272 179.803 177.584 -0.088 0.000 1.176 19 A CA 1.966 53.954 52.037 -0.082 0.000 0.631 19 A CB -0.603 18.338 19.000 -0.097 0.000 0.814 19 A HN 0.461 nan 8.150 nan 0.000 0.446 20 R N -0.396 120.037 120.500 -0.111 0.000 2.115 20 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 20 R C 1.665 177.892 176.300 -0.121 0.000 1.111 20 R CA 1.572 57.581 56.100 -0.151 0.000 0.976 20 R CB -0.278 29.877 30.300 -0.243 0.000 0.870 20 R HN 0.513 nan 8.270 nan 0.000 0.445 21 N N 0.209 118.856 118.700 -0.088 0.000 2.084 21 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 21 N C 1.805 177.299 175.510 -0.026 0.000 1.030 21 N CA 1.593 54.616 53.050 -0.044 0.000 0.849 21 N CB -0.376 38.092 38.487 -0.032 0.000 1.012 21 N HN 0.054 nan 8.380 nan 0.000 0.423 22 V N 0.736 120.630 119.914 -0.034 0.000 2.332 22 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 22 V C 2.444 178.530 176.094 -0.014 0.000 1.055 22 V CA 1.215 63.501 62.300 -0.024 0.000 1.038 22 V CB -0.794 31.010 31.823 -0.032 0.000 0.651 22 V HN 0.058 nan 8.190 nan 0.000 0.450 23 V N 0.085 119.985 119.914 -0.023 0.000 2.287 23 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 23 V C 2.475 178.584 176.094 0.025 0.000 1.053 23 V CA 2.113 64.411 62.300 -0.003 0.000 1.027 23 V CB -0.641 31.170 31.823 -0.021 0.000 0.646 23 V HN 0.431 nan 8.190 nan 0.000 0.447 24 V N -0.247 119.685 119.914 0.030 0.000 2.343 24 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 24 V C 2.443 178.555 176.094 0.030 0.000 1.051 24 V CA 2.016 64.354 62.300 0.064 0.000 1.036 24 V CB -0.737 31.155 31.823 0.114 0.000 0.654 24 V HN 0.598 nan 8.190 nan 0.000 0.451 25 E N 0.314 120.526 120.200 0.019 0.000 2.023 25 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 25 E C 2.328 178.930 176.600 0.003 0.000 1.003 25 E CA 2.081 58.486 56.400 0.009 0.000 0.809 25 E CB -0.493 29.210 29.700 0.005 0.000 0.755 25 E HN 0.598 nan 8.360 nan 0.000 0.449 26 T N 2.248 116.807 114.554 0.009 0.000 2.635 26 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 26 T C 2.096 176.801 174.700 0.007 0.000 1.040 26 T CA 1.227 63.336 62.100 0.015 0.000 1.156 26 T CB -0.419 68.468 68.868 0.031 0.000 0.863 26 T HN 0.081 nan 8.240 nan 0.000 0.430 27 L N 0.690 121.914 121.223 0.002 0.000 2.042 27 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 27 L C 2.884 179.697 176.870 -0.095 0.000 1.076 27 L CA 1.417 56.223 54.840 -0.056 0.000 0.749 27 L CB -0.598 41.406 42.059 -0.092 0.000 0.893 27 L HN 0.330 nan 8.230 nan 0.000 0.432 28 E N -0.363 119.800 120.200 -0.062 0.000 2.153 28 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 28 E C 2.150 178.720 176.600 -0.050 0.000 0.988 28 E CA 1.120 57.483 56.400 -0.062 0.000 0.811 28 E CB -0.036 29.645 29.700 -0.031 0.000 0.746 28 E HN 0.416 nan 8.360 nan 0.000 0.466 29 Q N 0.612 120.393 119.800 -0.032 0.000 2.167 29 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 29 Q C 1.727 177.711 176.000 -0.027 0.000 0.970 29 Q CA 0.839 56.629 55.803 -0.022 0.000 0.855 29 Q CB 0.090 28.823 28.738 -0.009 0.000 0.911 29 Q HN 0.229 nan 8.270 nan 0.000 0.438 30 L N -1.198 120.004 121.223 -0.036 0.000 2.645 30 L HA 0.267 4.607 4.340 -0.000 0.000 0.234 30 L C 1.032 177.863 176.870 -0.064 0.000 1.165 30 L CA 0.402 55.219 54.840 -0.037 0.000 0.944 30 L CB -0.234 41.811 42.059 -0.024 0.000 1.149 30 L HN 0.466 nan 8.230 nan 0.000 0.446 31 G N 0.688 109.444 108.800 -0.074 0.000 2.176 31 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 31 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 31 G C 0.160 174.977 174.900 -0.139 0.000 0.979 31 G CA -0.238 44.811 45.100 -0.084 0.000 0.641 31 G HN 0.293 nan 8.290 nan 0.000 0.530 32 I N 0.551 120.989 120.570 -0.220 0.000 2.322 32 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 32 I C 1.294 177.235 176.117 -0.293 0.000 1.060 32 I CA -0.435 60.628 61.300 -0.395 0.000 1.309 32 I CB 1.417 38.974 38.000 -0.739 0.000 1.415 32 I HN 0.030 nan 8.210 nan 0.000 0.492 33 R N 2.098 122.461 120.500 -0.230 0.000 2.243 33 R HA 0.110 4.450 4.340 -0.000 0.000 0.193 33 R C 0.097 176.323 176.300 -0.123 0.000 0.933 33 R CA 0.087 56.102 56.100 -0.141 0.000 1.105 33 R CB 0.041 30.286 30.300 -0.091 0.000 1.169 33 R HN 0.523 nan 8.270 nan 0.000 0.599 34 D N 2.142 122.470 120.400 -0.120 0.000 2.346 34 D HA 0.137 4.777 4.640 -0.000 0.000 0.260 34 D C -0.245 176.044 176.300 -0.017 0.000 1.252 34 D CA 0.405 54.371 54.000 -0.057 0.000 0.895 34 D CB 0.240 41.034 40.800 -0.011 0.000 1.097 34 D HN 0.165 nan 8.370 nan 0.000 0.489 35 M N 1.612 121.207 119.600 -0.009 0.000 2.643 35 M HA 0.474 4.954 4.480 -0.000 0.000 0.276 35 M C -1.538 174.724 176.300 -0.063 0.000 1.200 35 M CA -1.127 54.215 55.300 0.071 0.000 0.863 35 M CB 1.739 34.426 32.600 0.144 0.000 1.711 35 M HN 0.001 nan 8.290 nan 0.000 0.492 36 V N -1.125 118.801 119.914 0.020 0.000 2.914 36 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 36 V C -1.427 174.765 176.094 0.163 0.000 1.084 36 V CA -0.575 61.676 62.300 -0.081 0.000 0.963 36 V CB 2.093 33.922 31.823 0.010 0.000 1.025 36 V HN 0.792 nan 8.190 nan 0.000 0.432 37 F N 1.195 121.199 119.950 0.091 0.000 2.507 37 F HA 0.927 5.454 4.527 -0.000 0.000 0.327 37 F C 0.649 176.506 175.800 0.095 0.000 1.068 37 F CA -0.516 57.543 58.000 0.099 0.000 0.965 37 F CB 2.007 41.053 39.000 0.077 0.000 1.192 37 F HN 0.966 nan 8.300 nan 0.000 0.476 38 T N -0.329 114.415 114.554 0.317 0.000 2.894 38 T HA 0.834 5.184 4.350 -0.000 0.000 0.309 38 T C -1.076 173.736 174.700 0.186 0.000 1.208 38 T CA -1.111 61.118 62.100 0.215 0.000 1.016 38 T CB 2.728 71.710 68.868 0.191 0.000 1.192 38 T HN 0.811 nan 8.240 nan 0.000 0.491 39 R N 0.331 120.920 120.500 0.149 0.000 2.744 39 R HA 0.837 5.177 4.340 -0.000 0.000 0.279 39 R C -1.293 175.082 176.300 0.125 0.000 0.977 39 R CA -0.767 55.409 56.100 0.126 0.000 0.906 39 R CB 1.608 31.965 30.300 0.095 0.000 1.197 39 R HN 0.730 nan 8.270 nan 0.000 0.463 40 E N 2.216 122.490 120.200 0.124 0.000 2.266 40 E HA 0.407 4.757 4.350 -0.000 0.000 0.268 40 E C -2.447 174.220 176.600 0.111 0.000 0.879 40 E CA -2.373 54.100 56.400 0.122 0.000 0.762 40 E CB 2.645 32.425 29.700 0.133 0.000 1.199 40 E HN 0.550 nan 8.360 nan 0.000 0.422 41 P HA 0.337 nan 4.420 nan 0.000 0.280 41 P C -0.082 177.273 177.300 0.092 0.000 1.244 41 P CA 0.093 63.283 63.100 0.150 0.000 0.784 41 P CB 1.383 33.196 31.700 0.187 0.000 0.913 42 G N 0.358 109.205 108.800 0.078 0.000 2.332 42 G HA2 0.391 4.351 3.960 -0.000 0.000 0.265 42 G HA3 0.391 4.351 3.960 -0.000 0.000 0.265 42 G C 0.119 175.058 174.900 0.065 0.000 1.329 42 G CA 0.566 45.702 45.100 0.060 0.000 0.949 42 G HN 0.858 nan 8.290 nan 0.000 0.476 43 G N -2.269 106.567 108.800 0.061 0.000 2.258 43 G HA2 0.301 4.261 3.960 -0.000 0.000 0.233 43 G HA3 0.301 4.261 3.960 -0.000 0.000 0.233 43 G C 0.964 175.891 174.900 0.044 0.000 1.006 43 G CA 1.735 46.873 45.100 0.063 0.000 0.620 43 G HN 2.830 nan 8.290 nan 0.000 0.511 44 T N -3.237 111.337 114.554 0.033 0.000 2.864 44 T HA 0.650 5.000 4.350 -0.000 0.000 0.299 44 T C 0.851 175.561 174.700 0.017 0.000 1.166 44 T CA 0.484 62.597 62.100 0.022 0.000 1.007 44 T CB 1.779 70.656 68.868 0.015 0.000 1.219 44 T HN 0.065 nan 8.240 nan 0.000 0.506 45 Q N -0.361 119.446 119.800 0.011 0.000 2.045 45 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 45 Q C 1.982 177.985 176.000 0.004 0.000 0.991 45 Q CA 1.823 57.630 55.803 0.007 0.000 0.851 45 Q CB -0.393 28.348 28.738 0.004 0.000 0.911 45 Q HN 0.641 nan 8.270 nan 0.000 0.418 46 L N 0.679 121.903 121.223 0.003 0.000 1.994 46 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 46 L C 2.259 179.128 176.870 -0.001 0.000 1.071 46 L CA 2.179 57.018 54.840 -0.001 0.000 0.745 46 L CB -0.855 41.203 42.059 -0.000 0.000 0.892 46 L HN 0.152 nan 8.230 nan 0.000 0.431 47 A N -0.776 122.048 122.820 0.007 0.000 1.917 47 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 47 A C 2.134 179.722 177.584 0.007 0.000 1.182 47 A CA 1.940 53.984 52.037 0.013 0.000 0.633 47 A CB -0.651 18.367 19.000 0.030 0.000 0.819 47 A HN 0.596 nan 8.150 nan 0.000 0.448 48 E N -0.121 120.084 120.200 0.010 0.000 2.150 48 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 48 E C 1.865 178.461 176.600 -0.007 0.000 0.985 48 E CA 0.808 57.213 56.400 0.007 0.000 0.814 48 E CB -0.209 29.498 29.700 0.012 0.000 0.752 48 E HN 0.430 nan 8.360 nan 0.000 0.466 49 K N 0.779 121.171 120.400 -0.012 0.000 2.025 49 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 49 K C 2.397 178.974 176.600 -0.038 0.000 1.049 49 K CA 0.557 56.831 56.287 -0.021 0.000 0.933 49 K CB -0.630 31.859 32.500 -0.018 0.000 0.714 49 K HN 0.175 nan 8.250 nan 0.000 0.438 50 L N 0.576 121.773 121.223 -0.044 0.000 2.046 50 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 50 L C 2.797 179.604 176.870 -0.105 0.000 1.077 50 L CA 1.162 55.954 54.840 -0.079 0.000 0.747 50 L CB -0.430 41.584 42.059 -0.076 0.000 0.896 50 L HN 0.211 nan 8.230 nan 0.000 0.432 51 R N 0.224 120.685 120.500 -0.065 0.000 2.094 51 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 51 R C 2.407 178.672 176.300 -0.059 0.000 1.137 51 R CA 2.179 58.248 56.100 -0.053 0.000 0.943 51 R CB -0.234 30.065 30.300 -0.002 0.000 0.850 51 R HN 0.236 nan 8.270 nan 0.000 0.433 52 S N 0.987 116.661 115.700 -0.042 0.000 2.383 52 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 52 S C 1.924 176.491 174.600 -0.055 0.000 1.030 52 S CA 1.316 59.493 58.200 -0.038 0.000 1.002 52 S CB -0.224 62.960 63.200 -0.027 0.000 0.829 52 S HN 0.303 nan 8.310 nan 0.000 0.467 53 L N 0.687 121.867 121.223 -0.072 0.000 2.083 53 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 53 L C 2.231 179.033 176.870 -0.113 0.000 1.083 53 L CA 1.015 55.805 54.840 -0.083 0.000 0.752 53 L CB -0.406 41.600 42.059 -0.088 0.000 0.899 53 L HN 0.294 nan 8.230 nan 0.000 0.433 54 L N -0.885 120.240 121.223 -0.164 0.000 2.109 54 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 54 L C 2.098 178.896 176.870 -0.121 0.000 1.086 54 L CA 1.116 55.821 54.840 -0.225 0.000 0.760 54 L CB -0.090 41.700 42.059 -0.448 0.000 0.910 54 L HN 0.271 nan 8.230 nan 0.000 0.437 55 L N -2.388 118.792 121.223 -0.072 0.000 2.575 55 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 55 L C 0.012 176.866 176.870 -0.027 0.000 1.075 55 L CA -0.369 54.453 54.840 -0.029 0.000 0.867 55 L CB -0.153 41.906 42.059 -0.001 0.000 1.097 55 L HN -0.007 nan 8.230 nan 0.000 0.485 56 D N 1.938 122.318 120.400 -0.032 0.000 2.450 56 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 56 D C 0.311 176.594 176.300 -0.028 0.000 1.162 56 D CA 0.292 54.276 54.000 -0.026 0.000 0.879 56 D CB 0.972 41.756 40.800 -0.026 0.000 1.163 56 D HN -0.149 nan 8.370 nan 0.000 0.472 57 I N 3.486 124.042 120.570 -0.023 0.000 2.618 57 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 57 I C 0.862 176.964 176.117 -0.024 0.000 1.146 57 I CA -0.027 61.258 61.300 -0.025 0.000 1.425 57 I CB -0.157 37.831 38.000 -0.020 0.000 1.383 57 I HN 0.387 nan 8.210 nan 0.000 0.562 58 K N 3.270 123.654 120.400 -0.027 0.000 3.419 58 K HA -0.172 4.148 4.320 -0.000 0.000 0.272 58 K C 1.074 177.659 176.600 -0.025 0.000 0.973 58 K CA 0.840 57.112 56.287 -0.025 0.000 0.749 58 K CB -1.926 30.562 32.500 -0.020 0.000 1.403 58 K HN 0.841 nan 8.250 nan 0.000 0.456 59 S N -1.421 114.261 115.700 -0.031 0.000 2.522 59 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 59 S C 1.133 175.715 174.600 -0.030 0.000 0.986 59 S CA 0.492 58.673 58.200 -0.032 0.000 0.929 59 S CB 0.103 63.278 63.200 -0.042 0.000 0.769 59 S HN 0.549 nan 8.310 nan 0.000 0.529 60 V N -2.296 117.600 119.914 -0.029 0.000 2.719 60 V HA 0.767 4.887 4.120 -0.000 0.000 0.330 60 V C 0.838 176.919 176.094 -0.022 0.000 1.224 60 V CA -0.668 61.616 62.300 -0.026 0.000 1.314 60 V CB -0.653 31.153 31.823 -0.029 0.000 1.416 60 V HN 0.564 nan 8.190 nan 0.000 0.651 61 G N 2.473 111.261 108.800 -0.020 0.000 2.634 61 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.309 61 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.309 61 G C 0.324 175.213 174.900 -0.018 0.000 1.265 61 G CA 1.025 46.114 45.100 -0.017 0.000 0.998 61 G HN 0.581 nan 8.290 nan 0.000 0.551 62 D N 1.659 122.049 120.400 -0.016 0.000 2.340 62 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 62 D C 1.178 177.468 176.300 -0.018 0.000 1.039 62 D CA 0.718 54.709 54.000 -0.017 0.000 0.866 62 D CB 0.112 40.904 40.800 -0.014 0.000 0.913 62 D HN 0.597 nan 8.370 nan 0.000 0.523 63 E N 0.871 121.060 120.200 -0.018 0.000 2.360 63 E HA 0.110 4.460 4.350 -0.000 0.000 0.269 63 E C -0.631 175.956 176.600 -0.022 0.000 1.022 63 E CA -0.209 56.181 56.400 -0.018 0.000 0.887 63 E CB 0.954 30.642 29.700 -0.018 0.000 0.990 63 E HN -0.239 nan 8.360 nan 0.000 0.426 64 V N 7.034 126.936 119.914 -0.020 0.000 2.368 64 V HA 0.148 4.268 4.120 -0.000 0.000 0.266 64 V C 0.496 176.577 176.094 -0.021 0.000 1.045 64 V CA -0.378 61.908 62.300 -0.023 0.000 0.899 64 V CB 0.620 32.431 31.823 -0.020 0.000 1.006 64 V HN 0.659 nan 8.190 nan 0.000 0.470 65 I N 5.310 125.863 120.570 -0.028 0.000 2.741 65 I HA 0.016 4.186 4.170 -0.000 0.000 0.288 65 I C 1.305 177.414 176.117 -0.013 0.000 1.192 65 I CA 0.319 61.602 61.300 -0.027 0.000 1.426 65 I CB 0.650 38.623 38.000 -0.044 0.000 1.367 65 I HN 0.724 nan 8.210 nan 0.000 0.563 66 T N 1.158 115.709 114.554 -0.005 0.000 2.898 66 T HA 0.051 4.401 4.350 -0.000 0.000 0.301 66 T C 0.860 175.576 174.700 0.026 0.000 1.049 66 T CA -0.746 61.359 62.100 0.010 0.000 1.095 66 T CB 1.146 70.020 68.868 0.011 0.000 0.976 66 T HN 0.492 nan 8.240 nan 0.000 0.539 67 D N 0.871 121.295 120.400 0.041 0.000 2.116 67 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 67 D C 2.009 178.357 176.300 0.080 0.000 0.998 67 D CA 1.422 55.464 54.000 0.070 0.000 0.836 67 D CB -0.039 40.804 40.800 0.071 0.000 0.951 67 D HN 0.626 nan 8.370 nan 0.000 0.449 68 K N 0.405 120.842 120.400 0.061 0.000 2.148 68 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 68 K C 2.082 178.720 176.600 0.063 0.000 1.050 68 K CA 0.898 57.224 56.287 0.066 0.000 0.942 68 K CB -0.043 32.485 32.500 0.046 0.000 0.724 68 K HN 0.053 nan 8.250 nan 0.000 0.446 69 A N 1.652 124.494 122.820 0.036 0.000 1.930 69 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 69 A C 2.093 179.678 177.584 0.003 0.000 1.175 69 A CA 1.501 53.546 52.037 0.013 0.000 0.627 69 A CB -0.363 18.632 19.000 -0.007 0.000 0.815 69 A HN 0.397 nan 8.150 nan 0.000 0.443 70 E N 0.066 120.278 120.200 0.020 0.000 2.038 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 70 E C 2.068 178.746 176.600 0.130 0.000 1.000 70 E CA 2.158 58.563 56.400 0.009 0.000 0.803 70 E CB -0.278 29.489 29.700 0.112 0.000 0.750 70 E HN 0.533 nan 8.360 nan 0.000 0.448 71 V N -0.106 119.949 119.914 0.235 0.000 2.343 71 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 71 V C 2.253 178.542 176.094 0.325 0.000 1.051 71 V CA 1.729 64.225 62.300 0.327 0.000 1.036 71 V CB -0.656 31.334 31.823 0.279 0.000 0.654 71 V HN 0.275 nan 8.190 nan 0.000 0.451 72 L N -0.951 120.398 121.223 0.210 0.000 2.083 72 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 72 L C 2.879 179.826 176.870 0.128 0.000 1.083 72 L CA 2.410 57.359 54.840 0.181 0.000 0.752 72 L CB -0.480 41.632 42.059 0.088 0.000 0.899 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 M N -1.664 117.943 119.600 0.013 0.000 2.132 73 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 73 M C 2.218 178.460 176.300 -0.095 0.000 1.065 73 M CA 1.677 56.924 55.300 -0.089 0.000 1.122 73 M CB -0.218 32.253 32.600 -0.216 0.000 1.365 73 M HN 0.086 nan 8.290 nan 0.000 0.411 74 F N -0.707 119.228 119.950 -0.024 0.000 2.126 74 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 74 F C 2.101 177.811 175.800 -0.151 0.000 1.096 74 F CA 1.500 59.433 58.000 -0.112 0.000 1.255 74 F CB -0.873 38.017 39.000 -0.185 0.000 0.997 74 F HN 0.082 nan 8.300 nan 0.000 0.479 75 Y N -0.537 119.860 120.300 0.162 0.000 2.263 75 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 75 Y C 2.451 178.375 175.900 0.041 0.000 1.130 75 Y CA 0.877 59.024 58.100 0.078 0.000 1.179 75 Y CB -1.072 37.421 38.460 0.056 0.000 0.998 75 Y HN 0.000 nan 8.280 nan 0.000 0.532 76 A N -0.024 122.900 122.820 0.173 0.000 1.908 76 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 76 A C 2.463 180.086 177.584 0.065 0.000 1.181 76 A CA 1.961 54.054 52.037 0.092 0.000 0.627 76 A CB -1.277 17.751 19.000 0.045 0.000 0.818 76 A HN 0.400 nan 8.150 nan 0.000 0.445 77 A N -0.324 122.527 122.820 0.052 0.000 1.883 77 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 77 A C 2.250 179.868 177.584 0.056 0.000 1.186 77 A CA 1.944 54.007 52.037 0.043 0.000 0.624 77 A CB -0.521 18.505 19.000 0.042 0.000 0.822 77 A HN 0.576 nan 8.150 nan 0.000 0.444 78 R N -0.765 119.771 120.500 0.060 0.000 2.070 78 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 78 R C 2.074 178.411 176.300 0.060 0.000 1.137 78 R CA 1.827 57.956 56.100 0.048 0.000 0.945 78 R CB -0.668 29.611 30.300 -0.035 0.000 0.845 78 R HN 0.281 nan 8.270 nan 0.000 0.430 79 V N 0.783 120.745 119.914 0.080 0.000 2.407 79 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 79 V C 2.253 178.345 176.094 -0.002 0.000 1.055 79 V CA 2.362 64.684 62.300 0.037 0.000 1.049 79 V CB -0.242 31.613 31.823 0.054 0.000 0.662 79 V HN 0.509 nan 8.190 nan 0.000 0.455 80 Q N -0.360 119.448 119.800 0.014 0.000 2.050 80 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 80 Q C 1.984 177.978 176.000 -0.011 0.000 0.980 80 Q CA 2.611 58.414 55.803 0.000 0.000 0.840 80 Q CB -0.558 28.186 28.738 0.010 0.000 0.898 80 Q HN 0.632 nan 8.270 nan 0.000 0.424 81 L N -0.681 120.545 121.223 0.006 0.000 2.017 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 81 L C 2.106 178.949 176.870 -0.046 0.000 1.073 81 L CA 1.535 56.379 54.840 0.005 0.000 0.745 81 L CB -0.753 41.336 42.059 0.050 0.000 0.894 81 L HN 0.163 nan 8.230 nan 0.000 0.432 82 V N -0.130 119.738 119.914 -0.075 0.000 2.255 82 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 82 V C 2.586 178.522 176.094 -0.263 0.000 1.051 82 V CA 2.301 64.456 62.300 -0.241 0.000 1.018 82 V CB -0.642 30.976 31.823 -0.342 0.000 0.641 82 V HN 0.516 nan 8.190 nan 0.000 0.445 83 E N -0.135 119.958 120.200 -0.178 0.000 2.072 83 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 83 E C 2.299 178.844 176.600 -0.092 0.000 0.985 83 E CA 1.861 58.179 56.400 -0.138 0.000 0.801 83 E CB -0.137 29.510 29.700 -0.088 0.000 0.750 83 E HN 0.843 nan 8.360 nan 0.000 0.452 84 T N -2.514 112.001 114.554 -0.066 0.000 3.035 84 T HA 0.042 4.392 4.350 -0.000 0.000 0.259 84 T C 1.769 176.447 174.700 -0.037 0.000 1.078 84 T CA 0.541 62.617 62.100 -0.041 0.000 1.132 84 T CB 0.243 69.097 68.868 -0.023 0.000 0.900 84 T HN -0.057 nan 8.240 nan 0.000 0.480 85 V N 0.218 120.104 119.914 -0.046 0.000 2.950 85 V HA 0.312 4.432 4.120 -0.000 0.000 0.231 85 V C 2.424 178.487 176.094 -0.051 0.000 1.205 85 V CA 0.029 62.310 62.300 -0.031 0.000 1.239 85 V CB -0.343 31.476 31.823 -0.007 0.000 1.050 85 V HN 0.285 nan 8.190 nan 0.000 0.498 86 I N 0.407 120.919 120.570 -0.098 0.000 2.099 86 I HA -0.269 3.901 4.170 -0.000 0.000 0.239 86 I C 2.573 178.623 176.117 -0.111 0.000 1.066 86 I CA 1.907 63.119 61.300 -0.147 0.000 1.324 86 I CB -0.464 37.357 38.000 -0.299 0.000 1.037 86 I HN 0.241 nan 8.210 nan 0.000 0.401 87 K N 0.280 120.586 120.400 -0.157 0.000 2.020 87 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 87 K C -0.255 176.333 176.600 -0.020 0.000 1.050 87 K CA 1.851 58.097 56.287 -0.069 0.000 0.929 87 K CB -1.406 31.013 32.500 -0.135 0.000 0.714 87 K HN 0.270 nan 8.250 nan 0.000 0.443 88 P HA -0.194 nan 4.420 nan 0.000 0.216 88 P C 1.073 178.378 177.300 0.008 0.000 1.153 88 P CA 1.761 64.855 63.100 -0.010 0.000 0.858 88 P CB -0.023 31.668 31.700 -0.016 0.000 0.789 89 A N -0.456 122.369 122.820 0.008 0.000 1.858 89 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 89 A C 2.258 179.873 177.584 0.051 0.000 1.190 89 A CA 1.648 53.704 52.037 0.032 0.000 0.617 89 A CB -1.711 17.311 19.000 0.036 0.000 0.827 89 A HN 0.104 nan 8.150 nan 0.000 0.443 90 L N -0.681 120.567 121.223 0.043 0.000 2.042 90 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 90 L C 3.002 179.897 176.870 0.042 0.000 1.076 90 L CA 1.138 56.005 54.840 0.044 0.000 0.749 90 L CB -0.554 41.534 42.059 0.048 0.000 0.893 90 L HN 0.439 nan 8.230 nan 0.000 0.432 91 A N -0.413 122.429 122.820 0.038 0.000 2.070 91 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 91 A C 1.941 179.546 177.584 0.035 0.000 1.159 91 A CA 1.521 53.578 52.037 0.033 0.000 0.656 91 A CB -0.421 18.594 19.000 0.025 0.000 0.800 91 A HN 0.416 nan 8.150 nan 0.000 0.453 92 N N -1.422 117.303 118.700 0.042 0.000 2.373 92 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 92 N C 1.222 176.770 175.510 0.064 0.000 1.082 92 N CA 1.181 54.258 53.050 0.045 0.000 0.885 92 N CB 0.583 39.095 38.487 0.041 0.000 0.977 92 N HN 0.603 nan 8.380 nan 0.000 0.462 93 G N -0.657 108.193 108.800 0.083 0.000 2.201 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.212 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.212 93 G C 0.143 175.173 174.900 0.216 0.000 0.994 93 G CA 0.164 45.339 45.100 0.125 0.000 0.644 93 G HN 0.300 nan 8.290 nan 0.000 0.508 94 T N 1.389 116.052 114.554 0.181 0.000 2.884 94 T HA 0.428 4.777 4.350 -0.000 0.000 0.298 94 T C 0.067 174.972 174.700 0.341 0.000 0.998 94 T CA 0.121 62.361 62.100 0.232 0.000 1.124 94 T CB 0.855 69.802 68.868 0.132 0.000 0.931 94 T HN 0.264 nan 8.240 nan 0.000 0.531 95 W N 2.034 123.384 121.300 0.082 0.000 2.237 95 W HA 0.518 5.178 4.660 -0.000 0.000 0.335 95 W C -0.453 176.157 176.519 0.151 0.000 1.230 95 W CA -0.687 56.737 57.345 0.131 0.000 1.253 95 W CB 0.468 30.018 29.460 0.149 0.000 1.129 95 W HN 0.256 nan 8.180 nan 0.000 0.590 96 V N 5.185 125.349 119.914 0.416 0.000 2.531 96 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 96 V C -0.411 175.970 176.094 0.479 0.000 1.034 96 V CA -1.001 61.526 62.300 0.377 0.000 0.865 96 V CB 1.493 33.445 31.823 0.215 0.000 0.995 96 V HN 0.163 nan 8.190 nan 0.000 0.424 97 I N 4.243 125.087 120.570 0.456 0.000 2.355 97 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 97 I C 0.701 176.989 176.117 0.286 0.000 0.999 97 I CA -0.074 61.420 61.300 0.324 0.000 1.163 97 I CB 1.240 39.389 38.000 0.248 0.000 1.316 97 I HN 0.697 nan 8.210 nan 0.000 0.454 98 G N 4.275 113.223 108.800 0.246 0.000 2.400 98 G HA2 0.339 4.299 3.960 -0.000 0.000 0.333 98 G HA3 0.339 4.299 3.960 -0.000 0.000 0.333 98 G C -0.861 174.101 174.900 0.105 0.000 1.143 98 G CA -0.274 44.974 45.100 0.247 0.000 0.914 98 G HN 0.548 nan 8.290 nan 0.000 0.480 99 D N 1.489 121.950 120.400 0.103 0.000 2.456 99 D HA 0.340 4.980 4.640 -0.000 0.000 0.219 99 D C 0.562 176.924 176.300 0.103 0.000 1.126 99 D CA -0.053 53.982 54.000 0.058 0.000 0.890 99 D CB -0.192 40.627 40.800 0.033 0.000 1.025 99 D HN 0.532 nan 8.370 nan 0.000 0.511 100 R N 1.238 121.805 120.500 0.112 0.000 1.324 100 R HA -0.176 4.164 4.340 -0.000 0.000 0.434 100 R C -0.893 175.549 176.300 0.236 0.000 1.325 100 R CA 0.006 56.195 56.100 0.149 0.000 1.172 100 R CB -0.759 29.607 30.300 0.111 0.000 3.276 100 R HN 0.750 nan 8.270 nan 0.000 0.517 101 H N -0.680 118.436 119.070 0.077 0.000 3.480 101 H HA 0.139 4.695 4.556 -0.000 0.000 0.294 101 H C 0.064 175.409 175.328 0.029 0.000 1.574 101 H CA 0.371 56.477 56.048 0.095 0.000 1.194 101 H CB 0.264 30.111 29.762 0.142 0.000 1.814 101 H HN 0.584 nan 8.280 nan 0.000 0.792 102 D N -0.316 119.908 120.400 -0.294 0.000 2.190 102 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 102 D C 1.959 178.221 176.300 -0.064 0.000 0.992 102 D CA 1.402 55.283 54.000 -0.197 0.000 0.854 102 D CB 0.068 40.830 40.800 -0.064 0.000 0.936 102 D HN 0.227 nan 8.370 nan 0.000 0.462 103 L N -0.014 121.235 121.223 0.043 0.000 2.127 103 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 103 L C 2.168 178.993 176.870 -0.075 0.000 1.089 103 L CA 1.433 56.285 54.840 0.022 0.000 0.757 103 L CB -0.676 41.464 42.059 0.135 0.000 0.899 103 L HN -0.062 nan 8.230 nan 0.000 0.434 104 S N -1.408 114.289 115.700 -0.005 0.000 2.368 104 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 104 S C 1.805 176.307 174.600 -0.163 0.000 1.030 104 S CA 1.747 59.941 58.200 -0.011 0.000 0.999 104 S CB -0.319 62.880 63.200 -0.002 0.000 0.844 104 S HN 0.604 nan 8.310 nan 0.000 0.459 105 T N 2.191 116.581 114.554 -0.274 0.000 2.737 105 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 105 T C 1.930 176.517 174.700 -0.188 0.000 1.038 105 T CA 1.240 63.156 62.100 -0.306 0.000 1.144 105 T CB -0.343 68.300 68.868 -0.375 0.000 0.866 105 T HN 0.450 nan 8.240 nan 0.000 0.434 106 Q N 0.536 120.234 119.800 -0.171 0.000 2.096 106 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 106 Q C 2.664 178.496 176.000 -0.280 0.000 0.982 106 Q CA 1.596 57.297 55.803 -0.169 0.000 0.850 106 Q CB -0.308 28.349 28.738 -0.135 0.000 0.901 106 Q HN 0.559 nan 8.270 nan 0.000 0.422 107 A N -0.144 122.405 122.820 -0.452 0.000 1.840 107 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 107 A C 1.748 178.968 177.584 -0.608 0.000 1.198 107 A CA 1.125 52.730 52.037 -0.720 0.000 0.608 107 A CB -0.848 17.198 19.000 -1.590 0.000 0.839 107 A HN 0.347 nan 8.150 nan 0.000 0.443 108 Y N -0.310 119.709 120.300 -0.469 0.000 2.133 108 Y HA -0.178 4.371 4.550 -0.000 0.000 0.287 108 Y C 2.838 178.597 175.900 -0.235 0.000 1.134 108 Y CA 2.009 59.912 58.100 -0.328 0.000 1.133 108 Y CB -0.298 38.052 38.460 -0.184 0.000 0.987 108 Y HN 0.292 nan 8.280 nan 0.000 0.502 109 Q N -0.710 119.081 119.800 -0.015 0.000 2.187 109 Q HA 0.034 4.374 4.340 -0.000 0.000 0.199 109 Q C 2.446 178.416 176.000 -0.050 0.000 0.957 109 Q CA 1.247 57.063 55.803 0.022 0.000 0.857 109 Q CB -0.658 28.110 28.738 0.049 0.000 0.929 109 Q HN 0.483 nan 8.270 nan 0.000 0.453 110 G N -0.488 108.239 108.800 -0.121 0.000 2.456 110 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.213 110 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.213 110 G C 1.345 176.131 174.900 -0.191 0.000 1.215 110 G CA 0.595 45.611 45.100 -0.139 0.000 0.805 110 G HN 0.472 nan 8.290 nan 0.000 0.537 111 G N 0.552 109.182 108.800 -0.284 0.000 2.404 111 G HA2 0.165 4.124 3.960 -0.000 0.000 0.214 111 G HA3 0.165 4.124 3.960 -0.000 0.000 0.214 111 G C 1.767 176.411 174.900 -0.426 0.000 1.189 111 G CA 1.394 46.297 45.100 -0.328 0.000 0.789 111 G HN 0.599 nan 8.290 nan 0.000 0.533 112 G N 0.472 108.862 108.800 -0.684 0.000 2.453 112 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 112 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 112 G C 1.996 176.604 174.900 -0.488 0.000 1.201 112 G CA 0.960 45.281 45.100 -1.298 0.000 0.784 112 G HN 0.260 nan 8.290 nan 0.000 0.545 113 R N 0.009 120.449 120.500 -0.100 0.000 2.066 113 R HA 0.145 4.484 4.340 -0.000 0.000 0.232 113 R C 2.139 178.455 176.300 0.026 0.000 1.131 113 R CA 1.082 57.253 56.100 0.119 0.000 0.955 113 R CB -0.821 29.562 30.300 0.138 0.000 0.851 113 R HN 0.652 nan 8.270 nan 0.000 0.432 114 G N -1.270 107.507 108.800 -0.039 0.000 2.184 114 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 114 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 114 G C 0.120 175.008 174.900 -0.019 0.000 0.995 114 G CA -0.062 45.016 45.100 -0.036 0.000 0.651 114 G HN 0.180 nan 8.290 nan 0.000 0.511 115 I N 1.750 122.316 120.570 -0.006 0.000 2.752 115 I HA 0.039 4.208 4.170 -0.000 0.000 0.289 115 I C 0.923 177.031 176.117 -0.015 0.000 1.197 115 I CA 0.215 61.520 61.300 0.008 0.000 1.432 115 I CB 0.316 38.335 38.000 0.031 0.000 1.359 115 I HN 0.317 nan 8.210 nan 0.000 0.571 116 D N 5.203 125.603 120.400 0.000 0.000 2.520 116 D HA -0.115 4.525 4.640 -0.000 0.000 0.243 116 D C 1.188 177.453 176.300 -0.058 0.000 1.160 116 D CA 0.383 54.380 54.000 -0.005 0.000 0.877 116 D CB 0.736 41.568 40.800 0.053 0.000 1.150 116 D HN 0.525 nan 8.370 nan 0.000 0.494 117 Q N 2.368 122.060 119.800 -0.179 0.000 2.173 117 Q HA -0.300 4.040 4.340 -0.000 0.000 0.208 117 Q C 0.917 176.722 176.000 -0.323 0.000 0.989 117 Q CA 1.787 57.408 55.803 -0.303 0.000 0.872 117 Q CB 0.037 28.506 28.738 -0.449 0.000 0.909 117 Q HN 0.777 nan 8.270 nan 0.000 0.420 118 H N -1.263 117.803 119.070 -0.007 0.000 2.482 118 H HA 0.011 4.567 4.556 -0.000 0.000 0.286 118 H C 1.730 177.056 175.328 -0.003 0.000 1.017 118 H CA 1.120 57.165 56.048 -0.005 0.000 1.322 118 H CB -0.048 29.710 29.762 -0.007 0.000 1.426 118 H HN 0.231 nan 8.280 nan 0.000 0.546 119 M N 0.672 120.325 119.600 0.088 0.000 2.132 119 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 119 M C 1.731 178.045 176.300 0.024 0.000 1.065 119 M CA 1.416 56.746 55.300 0.050 0.000 1.122 119 M CB -0.248 32.377 32.600 0.043 0.000 1.365 119 M HN 0.358 nan 8.290 nan 0.000 0.411 120 L N 0.317 121.554 121.223 0.023 0.000 2.079 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 120 L C 2.687 179.583 176.870 0.044 0.000 1.081 120 L CA 1.354 56.226 54.840 0.053 0.000 0.752 120 L CB -0.930 41.152 42.059 0.038 0.000 0.896 120 L HN 0.376 nan 8.230 nan 0.000 0.433 121 A N -0.648 122.185 122.820 0.023 0.000 1.898 121 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 121 A C 2.329 179.921 177.584 0.013 0.000 1.181 121 A CA 2.160 54.214 52.037 0.029 0.000 0.620 121 A CB -0.809 18.212 19.000 0.035 0.000 0.819 121 A HN 0.373 nan 8.150 nan 0.000 0.442 122 T N 0.879 115.436 114.554 0.006 0.000 2.595 122 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 122 T C 1.850 176.505 174.700 -0.075 0.000 1.058 122 T CA 1.623 63.713 62.100 -0.017 0.000 1.166 122 T CB -0.568 68.295 68.868 -0.009 0.000 0.863 122 T HN 0.369 nan 8.240 nan 0.000 0.415 123 L N 0.648 121.789 121.223 -0.137 0.000 1.997 123 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 123 L C 2.859 179.495 176.870 -0.391 0.000 1.074 123 L CA 2.048 56.692 54.840 -0.327 0.000 0.763 123 L CB -0.703 41.048 42.059 -0.512 0.000 0.890 123 L HN 0.265 nan 8.230 nan 0.000 0.434 124 R N 0.312 120.663 120.500 -0.248 0.000 2.112 124 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 124 R C 1.912 178.211 176.300 -0.002 0.000 1.137 124 R CA 2.372 58.453 56.100 -0.032 0.000 0.944 124 R CB -0.284 30.098 30.300 0.137 0.000 0.857 124 R HN 0.408 nan 8.270 nan 0.000 0.435 125 D N -0.058 120.339 120.400 -0.005 0.000 2.149 125 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 125 D C 1.846 178.142 176.300 -0.007 0.000 0.972 125 D CA 1.323 55.335 54.000 0.019 0.000 0.835 125 D CB -0.273 40.540 40.800 0.022 0.000 0.966 125 D HN 0.452 nan 8.370 nan 0.000 0.476 126 A N 0.931 123.720 122.820 -0.052 0.000 1.883 126 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 126 A C 2.539 180.088 177.584 -0.057 0.000 1.186 126 A CA 1.544 53.545 52.037 -0.059 0.000 0.624 126 A CB -0.713 18.233 19.000 -0.092 0.000 0.822 126 A HN 0.152 nan 8.150 nan 0.000 0.444 127 V N -0.707 119.148 119.914 -0.099 0.000 2.331 127 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 127 V C 2.310 178.418 176.094 0.023 0.000 1.034 127 V CA 1.715 63.980 62.300 -0.058 0.000 1.027 127 V CB -0.516 31.233 31.823 -0.123 0.000 0.667 127 V HN 0.520 nan 8.190 nan 0.000 0.457 128 L N -0.817 120.450 121.223 0.074 0.000 2.513 128 L HA 0.436 4.776 4.340 -0.000 0.000 0.222 128 L C 1.736 178.701 176.870 0.158 0.000 1.096 128 L CA 0.724 55.654 54.840 0.149 0.000 0.857 128 L CB -0.556 41.665 42.059 0.269 0.000 1.026 128 L HN 0.508 nan 8.230 nan 0.000 0.469 129 G N 1.128 109.992 108.800 0.107 0.000 2.596 129 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.304 129 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.304 129 G C 0.557 175.535 174.900 0.130 0.000 1.189 129 G CA 0.728 45.886 45.100 0.097 0.000 0.986 129 G HN 0.245 nan 8.290 nan 0.000 0.548 130 D N -0.010 120.473 120.400 0.138 0.000 2.194 130 D HA 0.134 4.774 4.640 -0.000 0.000 0.204 130 D C 1.301 177.705 176.300 0.174 0.000 0.964 130 D CA 0.328 54.406 54.000 0.130 0.000 0.846 130 D CB -0.173 40.688 40.800 0.102 0.000 0.962 130 D HN 0.253 nan 8.370 nan 0.000 0.490 131 F N 2.522 122.525 119.950 0.087 0.000 2.580 131 F HA -0.033 4.494 4.527 -0.000 0.000 0.398 131 F C 0.552 176.448 175.800 0.160 0.000 1.023 131 F CA 0.586 58.654 58.000 0.113 0.000 1.188 131 F CB 0.231 39.303 39.000 0.120 0.000 1.005 131 F HN -0.236 nan 8.300 nan 0.000 0.546 132 R N 5.357 125.608 120.500 -0.415 0.000 2.739 132 R HA 0.383 4.723 4.340 -0.000 0.000 0.271 132 R C -2.848 173.204 176.300 -0.414 0.000 1.010 132 R CA -2.037 53.923 56.100 -0.234 0.000 0.897 132 R CB 1.297 31.556 30.300 -0.069 0.000 1.236 132 R HN 0.294 nan 8.270 nan 0.000 0.466 133 P HA 0.122 nan 4.420 nan 0.000 0.276 133 P C -0.048 177.089 177.300 -0.271 0.000 1.230 133 P CA -0.208 62.623 63.100 -0.447 0.000 0.776 133 P CB 0.703 31.986 31.700 -0.695 0.000 0.888 134 D N 1.051 121.334 120.400 -0.195 0.000 2.117 134 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 134 D C 0.623 176.869 176.300 -0.091 0.000 0.987 134 D CA 1.599 55.577 54.000 -0.037 0.000 0.829 134 D CB 0.150 41.018 40.800 0.113 0.000 0.961 134 D HN 0.191 nan 8.370 nan 0.000 0.460 135 L N -0.362 120.638 121.223 -0.371 0.000 2.422 135 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 135 L C -1.264 175.358 176.870 -0.412 0.000 0.984 135 L CA -0.214 54.279 54.840 -0.577 0.000 0.819 135 L CB 2.680 43.887 42.059 -1.420 0.000 1.330 135 L HN -0.330 nan 8.230 nan 0.000 0.410 136 T N 5.359 119.766 114.554 -0.246 0.000 2.881 136 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 136 T C -0.846 173.805 174.700 -0.081 0.000 1.000 136 T CA -0.264 61.737 62.100 -0.164 0.000 0.978 136 T CB 1.214 70.030 68.868 -0.086 0.000 0.997 136 T HN 0.503 nan 8.240 nan 0.000 0.443 137 L N 3.819 124.987 121.223 -0.092 0.000 2.318 137 L HA 0.442 4.782 4.340 -0.000 0.000 0.277 137 L C -1.028 175.826 176.870 -0.027 0.000 1.008 137 L CA -1.075 53.728 54.840 -0.061 0.000 0.846 137 L CB 0.708 42.694 42.059 -0.121 0.000 1.220 137 L HN 0.650 nan 8.230 nan 0.000 0.423 138 Y N 5.182 125.417 120.300 -0.109 0.000 2.404 138 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 138 Y C -0.592 175.197 175.900 -0.184 0.000 0.970 138 Y CA -0.956 57.031 58.100 -0.188 0.000 1.180 138 Y CB 0.662 39.001 38.460 -0.202 0.000 1.138 138 Y HN 0.381 nan 8.280 nan 0.000 0.510 139 L N 6.697 127.458 121.223 -0.771 0.000 2.295 139 L HA 0.217 4.557 4.340 -0.000 0.000 0.288 139 L C -0.285 175.957 176.870 -1.047 0.000 1.079 139 L CA -0.391 54.027 54.840 -0.703 0.000 0.830 139 L CB 0.338 42.176 42.059 -0.368 0.000 1.200 139 L HN 0.623 nan 8.230 nan 0.000 0.438 140 D N 3.182 122.998 120.400 -0.973 0.000 2.295 140 D HA 0.388 5.028 4.640 -0.000 0.000 0.248 140 D C -0.814 175.325 176.300 -0.268 0.000 1.154 140 D CA -0.033 53.581 54.000 -0.643 0.000 0.857 140 D CB 1.478 42.106 40.800 -0.286 0.000 1.117 140 D HN 0.184 nan 8.370 nan 0.000 0.468 141 V N 3.192 123.010 119.914 -0.160 0.000 3.040 141 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 141 V C -0.171 175.912 176.094 -0.017 0.000 1.115 141 V CA -0.426 61.824 62.300 -0.084 0.000 0.998 141 V CB 2.149 33.919 31.823 -0.088 0.000 1.042 141 V HN 0.778 nan 8.190 nan 0.000 0.433 142 T N 2.842 117.391 114.554 -0.008 0.000 2.899 142 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 142 T C -1.888 172.835 174.700 0.038 0.000 1.033 142 T CA -1.002 61.110 62.100 0.020 0.000 1.084 142 T CB 1.123 69.993 68.868 0.003 0.000 0.979 142 T HN 0.558 nan 8.240 nan 0.000 0.532 143 P HA -0.161 nan 4.420 nan 0.000 0.215 143 P C 1.495 178.886 177.300 0.151 0.000 1.157 143 P CA 1.362 64.546 63.100 0.140 0.000 0.874 143 P CB 0.037 31.927 31.700 0.317 0.000 0.790 144 E N -0.556 119.717 120.200 0.123 0.000 2.058 144 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 144 E C 1.989 178.630 176.600 0.069 0.000 0.997 144 E CA 1.245 57.708 56.400 0.105 0.000 0.801 144 E CB -1.002 28.650 29.700 -0.079 0.000 0.746 144 E HN 0.092 nan 8.360 nan 0.000 0.450 145 V N 1.235 121.160 119.914 0.019 0.000 2.626 145 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 145 V C 2.291 178.377 176.094 -0.014 0.000 1.067 145 V CA 1.859 64.158 62.300 -0.002 0.000 1.081 145 V CB -0.662 31.150 31.823 -0.017 0.000 0.686 145 V HN 0.417 nan 8.190 nan 0.000 0.468 146 G N -0.494 108.289 108.800 -0.028 0.000 2.396 146 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 146 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 146 G C 1.504 176.342 174.900 -0.102 0.000 1.166 146 G CA 0.738 45.797 45.100 -0.068 0.000 0.793 146 G HN 0.418 nan 8.290 nan 0.000 0.533 147 L N 1.283 122.434 121.223 -0.119 0.000 2.056 147 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 147 L C 2.761 179.615 176.870 -0.027 0.000 1.078 147 L CA 2.469 57.230 54.840 -0.131 0.000 0.749 147 L CB -0.611 41.379 42.059 -0.115 0.000 0.901 147 L HN 0.344 nan 8.230 nan 0.000 0.433 148 K N -0.487 119.928 120.400 0.025 0.000 2.032 148 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 148 K C 2.194 178.796 176.600 0.003 0.000 1.048 148 K CA 1.894 58.198 56.287 0.028 0.000 0.927 148 K CB -0.270 32.250 32.500 0.033 0.000 0.712 148 K HN 0.278 nan 8.250 nan 0.000 0.441 149 R N 0.215 120.709 120.500 -0.010 0.000 2.073 149 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 149 R C 2.577 178.868 176.300 -0.014 0.000 1.134 149 R CA 1.332 57.424 56.100 -0.013 0.000 0.952 149 R CB -0.506 29.782 30.300 -0.020 0.000 0.850 149 R HN 0.368 nan 8.270 nan 0.000 0.433 150 A N 1.259 124.064 122.820 -0.025 0.000 1.902 150 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 150 A C 2.066 179.644 177.584 -0.011 0.000 1.181 150 A CA 1.187 53.211 52.037 -0.020 0.000 0.623 150 A CB -0.382 18.595 19.000 -0.037 0.000 0.818 150 A HN 0.156 nan 8.150 nan 0.000 0.443 151 R N -0.691 119.803 120.500 -0.011 0.000 2.096 151 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 151 R C 2.391 178.693 176.300 0.003 0.000 1.127 151 R CA 1.297 57.396 56.100 -0.000 0.000 0.968 151 R CB -0.524 29.780 30.300 0.008 0.000 0.861 151 R HN 0.546 nan 8.270 nan 0.000 0.440 152 A N 0.901 123.723 122.820 0.002 0.000 1.968 152 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 152 A C 2.155 179.740 177.584 0.002 0.000 1.169 152 A CA 1.057 53.096 52.037 0.003 0.000 0.638 152 A CB -0.387 18.614 19.000 0.002 0.000 0.812 152 A HN 0.233 nan 8.150 nan 0.000 0.446 153 R N -0.873 119.627 120.500 0.000 0.000 2.091 153 R HA 0.111 4.451 4.340 -0.000 0.000 0.238 153 R C 1.141 177.443 176.300 0.003 0.000 1.136 153 R CA 1.606 57.707 56.100 0.001 0.000 0.959 153 R CB -0.184 30.117 30.300 0.001 0.000 0.856 153 R HN 0.595 nan 8.270 nan 0.000 0.437 154 G N -0.890 107.912 108.800 0.003 0.000 2.491 154 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.183 154 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.183 154 G C -1.630 173.273 174.900 0.004 0.000 1.221 154 G CA -0.766 44.337 45.100 0.004 0.000 0.996 154 G HN 0.131 nan 8.290 nan 0.000 0.474 155 E N 0.877 121.079 120.200 0.004 0.000 2.360 155 E HA 0.371 4.720 4.350 -0.000 0.000 0.269 155 E C -0.021 176.583 176.600 0.006 0.000 1.022 155 E CA -0.112 56.291 56.400 0.004 0.000 0.887 155 E CB 1.379 31.080 29.700 0.002 0.000 0.990 155 E HN 0.386 nan 8.360 nan 0.000 0.426 156 L N 3.274 124.501 121.223 0.006 0.000 2.305 156 L HA 0.086 4.426 4.340 -0.000 0.000 0.281 156 L C 0.811 177.687 176.870 0.010 0.000 1.085 156 L CA -0.828 54.020 54.840 0.013 0.000 0.813 156 L CB 0.323 42.392 42.059 0.017 0.000 1.157 156 L HN 0.503 nan 8.230 nan 0.000 0.436 157 D N 2.042 122.452 120.400 0.017 0.000 2.372 157 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 157 D C 1.143 177.441 176.300 -0.003 0.000 1.297 157 D CA -0.340 53.665 54.000 0.008 0.000 0.958 157 D CB 0.622 41.431 40.800 0.015 0.000 1.114 157 D HN 0.421 nan 8.370 nan 0.000 0.496 158 R N -0.530 119.959 120.500 -0.018 0.000 2.091 158 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 158 R C 2.040 178.299 176.300 -0.068 0.000 1.136 158 R CA 1.443 57.518 56.100 -0.042 0.000 0.959 158 R CB -0.358 29.914 30.300 -0.046 0.000 0.856 158 R HN 0.647 nan 8.270 nan 0.000 0.437 159 I N 0.140 120.684 120.570 -0.043 0.000 2.500 159 I HA -0.113 4.057 4.170 -0.000 0.000 0.252 159 I C 2.038 178.149 176.117 -0.010 0.000 1.142 159 I CA 0.740 61.989 61.300 -0.085 0.000 1.451 159 I CB -0.082 37.917 38.000 -0.002 0.000 1.093 159 I HN 0.155 nan 8.210 nan 0.000 0.430 160 E N 1.177 121.446 120.200 0.116 0.000 2.478 160 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 160 E C 1.621 178.376 176.600 0.259 0.000 1.046 160 E CA 0.858 57.435 56.400 0.294 0.000 0.870 160 E CB -0.054 29.741 29.700 0.159 0.000 0.818 160 E HN 0.483 nan 8.360 nan 0.000 0.527 161 Q N 0.187 120.022 119.800 0.059 0.000 2.365 161 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 161 Q C 0.036 175.977 176.000 -0.099 0.000 0.929 161 Q CA 0.033 55.832 55.803 -0.005 0.000 0.948 161 Q CB 0.375 29.085 28.738 -0.046 0.000 1.043 161 Q HN 0.170 nan 8.270 nan 0.000 0.505 162 E N 1.830 121.891 120.200 -0.233 0.000 2.416 162 E HA 0.048 4.398 4.350 -0.000 0.000 0.254 162 E C 0.339 176.726 176.600 -0.355 0.000 1.241 162 E CA 0.100 56.159 56.400 -0.569 0.000 0.969 162 E CB 0.645 29.511 29.700 -1.389 0.000 0.999 162 E HN 0.190 nan 8.360 nan 0.000 0.481 163 S N -0.369 115.157 115.700 -0.291 0.000 2.624 163 S HA 0.150 4.620 4.470 -0.000 0.000 0.263 163 S C 1.125 175.752 174.600 0.044 0.000 1.287 163 S CA -0.484 57.662 58.200 -0.089 0.000 0.990 163 S CB 0.192 63.400 63.200 0.012 0.000 0.950 163 S HN 0.377 nan 8.310 nan 0.000 0.561 164 F N 1.015 121.109 119.950 0.241 0.000 2.234 164 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 164 F C 1.915 177.859 175.800 0.239 0.000 1.087 164 F CA 1.096 59.289 58.000 0.321 0.000 1.340 164 F CB -0.647 38.471 39.000 0.197 0.000 1.031 164 F HN 0.514 nan 8.300 nan 0.000 0.500 165 D N -0.779 119.809 120.400 0.314 0.000 2.178 165 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 165 D C 2.058 178.433 176.300 0.124 0.000 0.974 165 D CA 0.829 54.941 54.000 0.187 0.000 0.841 165 D CB -0.757 40.121 40.800 0.129 0.000 0.953 165 D HN 0.256 nan 8.370 nan 0.000 0.478 166 F N 0.532 120.432 119.950 -0.083 0.000 2.134 166 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 166 F C 1.761 177.440 175.800 -0.202 0.000 1.097 166 F CA 1.205 59.075 58.000 -0.217 0.000 1.264 166 F CB -0.211 38.547 39.000 -0.404 0.000 1.001 166 F HN -0.184 nan 8.300 nan 0.000 0.479 167 F N 0.667 120.760 119.950 0.239 0.000 2.259 167 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 167 F C 2.330 178.143 175.800 0.021 0.000 1.088 167 F CA 1.265 59.343 58.000 0.129 0.000 1.358 167 F CB -1.407 37.736 39.000 0.238 0.000 1.040 167 F HN 0.055 nan 8.300 nan 0.000 0.505 168 N N 0.276 119.110 118.700 0.223 0.000 2.039 168 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 168 N C 2.009 177.521 175.510 0.003 0.000 1.044 168 N CA 1.133 54.256 53.050 0.121 0.000 0.847 168 N CB -0.057 38.496 38.487 0.110 0.000 1.030 168 N HN 0.227 nan 8.380 nan 0.000 0.422 169 R N 0.152 120.605 120.500 -0.079 0.000 2.096 169 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 169 R C 2.178 178.324 176.300 -0.256 0.000 1.127 169 R CA 1.307 57.308 56.100 -0.164 0.000 0.968 169 R CB -0.497 29.677 30.300 -0.209 0.000 0.861 169 R HN 0.260 nan 8.270 nan 0.000 0.440 170 T N 0.636 114.972 114.554 -0.362 0.000 2.746 170 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 170 T C 1.792 176.327 174.700 -0.275 0.000 1.039 170 T CA 1.099 62.899 62.100 -0.500 0.000 1.142 170 T CB -0.135 68.304 68.868 -0.715 0.000 0.866 170 T HN 0.276 nan 8.240 nan 0.000 0.444 171 R N 0.798 121.277 120.500 -0.035 0.000 2.073 171 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 171 R C 2.640 178.970 176.300 0.049 0.000 1.134 171 R CA 1.476 57.660 56.100 0.139 0.000 0.952 171 R CB -0.501 29.894 30.300 0.158 0.000 0.850 171 R HN 0.371 nan 8.270 nan 0.000 0.433 172 A N 1.083 123.893 122.820 -0.017 0.000 1.908 172 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 172 A C 2.170 179.701 177.584 -0.087 0.000 1.181 172 A CA 1.734 53.748 52.037 -0.039 0.000 0.627 172 A CB -0.533 18.439 19.000 -0.046 0.000 0.818 172 A HN 0.275 nan 8.150 nan 0.000 0.445 173 R N -1.492 118.916 120.500 -0.154 0.000 2.081 173 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 173 R C 1.812 177.988 176.300 -0.206 0.000 1.131 173 R CA 1.639 57.620 56.100 -0.199 0.000 0.960 173 R CB -1.033 29.098 30.300 -0.283 0.000 0.856 173 R HN 0.551 nan 8.270 nan 0.000 0.436 174 Y N 0.419 120.507 120.300 -0.353 0.000 2.081 174 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 174 Y C 2.101 177.682 175.900 -0.532 0.000 1.163 174 Y CA 1.878 59.633 58.100 -0.576 0.000 1.135 174 Y CB -0.545 37.348 38.460 -0.945 0.000 0.970 174 Y HN 0.031 nan 8.280 nan 0.000 0.498 175 L N -0.734 120.375 121.223 -0.189 0.000 2.017 175 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 175 L C 2.439 179.267 176.870 -0.071 0.000 1.073 175 L CA 1.695 56.481 54.840 -0.089 0.000 0.745 175 L CB -0.516 41.547 42.059 0.007 0.000 0.894 175 L HN 0.135 nan 8.230 nan 0.000 0.432 176 E N 0.485 120.639 120.200 -0.076 0.000 2.070 176 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 176 E C 2.158 178.716 176.600 -0.069 0.000 1.004 176 E CA 1.539 57.899 56.400 -0.067 0.000 0.805 176 E CB -0.189 29.464 29.700 -0.078 0.000 0.744 176 E HN 0.376 nan 8.360 nan 0.000 0.451 177 L N -0.442 120.727 121.223 -0.090 0.000 2.109 177 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 177 L C 2.517 179.350 176.870 -0.062 0.000 1.086 177 L CA 0.869 55.662 54.840 -0.077 0.000 0.760 177 L CB -0.556 41.449 42.059 -0.091 0.000 0.910 177 L HN 0.191 nan 8.230 nan 0.000 0.437 178 A N 0.405 123.181 122.820 -0.072 0.000 1.972 178 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 178 A C 2.525 180.081 177.584 -0.047 0.000 1.169 178 A CA 1.502 53.509 52.037 -0.050 0.000 0.635 178 A CB -0.557 18.427 19.000 -0.028 0.000 0.810 178 A HN 0.378 nan 8.150 nan 0.000 0.446 179 A N -0.726 122.069 122.820 -0.041 0.000 2.070 179 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 179 A C 1.884 179.447 177.584 -0.035 0.000 1.159 179 A CA 1.427 53.444 52.037 -0.034 0.000 0.656 179 A CB -0.252 18.732 19.000 -0.026 0.000 0.800 179 A HN 0.589 nan 8.150 nan 0.000 0.453 180 Q N -0.696 119.082 119.800 -0.037 0.000 2.282 180 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 180 Q C -0.742 175.240 176.000 -0.031 0.000 0.878 180 Q CA 0.178 55.963 55.803 -0.030 0.000 0.944 180 Q CB 0.446 29.169 28.738 -0.025 0.000 1.100 180 Q HN 0.579 nan 8.270 nan 0.000 0.509 181 D N 0.135 120.509 120.400 -0.044 0.000 2.575 181 D HA 0.273 4.913 4.640 -0.000 0.000 0.250 181 D C 0.783 177.036 176.300 -0.080 0.000 1.279 181 D CA -0.016 53.958 54.000 -0.045 0.000 0.925 181 D CB 1.339 42.119 40.800 -0.033 0.000 1.261 181 D HN -0.085 nan 8.370 nan 0.000 0.567 182 K N 1.584 121.941 120.400 -0.072 0.000 2.160 182 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 182 K C 1.706 178.214 176.600 -0.154 0.000 1.047 182 K CA 2.129 58.349 56.287 -0.111 0.000 0.930 182 K CB -0.959 31.523 32.500 -0.031 0.000 0.720 182 K HN 0.537 nan 8.250 nan 0.000 0.450 183 S N -0.528 115.144 115.700 -0.046 0.000 2.607 183 S HA 0.192 4.662 4.470 -0.000 0.000 0.224 183 S C 0.617 175.224 174.600 0.011 0.000 0.969 183 S CA -0.064 58.151 58.200 0.026 0.000 0.927 183 S CB -0.510 62.706 63.200 0.027 0.000 0.772 183 S HN 0.450 nan 8.310 nan 0.000 0.533 184 I N 3.203 123.728 120.570 -0.075 0.000 2.337 184 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 184 I C -0.205 175.866 176.117 -0.077 0.000 1.041 184 I CA -0.539 60.746 61.300 -0.026 0.000 1.199 184 I CB 0.611 38.597 38.000 -0.023 0.000 1.370 184 I HN 0.241 nan 8.210 nan 0.000 0.470 185 H N 4.543 123.596 119.070 -0.029 0.000 2.489 185 H HA 0.280 4.836 4.556 -0.000 0.000 0.322 185 H C -0.283 175.056 175.328 0.018 0.000 1.091 185 H CA -0.499 55.545 56.048 -0.006 0.000 1.291 185 H CB 1.552 31.297 29.762 -0.028 0.000 1.436 185 H HN 0.374 nan 8.280 nan 0.000 0.480 186 T N 5.363 119.995 114.554 0.130 0.000 2.738 186 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 186 T C 0.836 175.543 174.700 0.013 0.000 0.962 186 T CA -0.478 61.690 62.100 0.112 0.000 0.972 186 T CB 0.085 69.054 68.868 0.167 0.000 0.928 186 T HN 0.333 nan 8.240 nan 0.000 0.474 187 I N 2.814 123.331 120.570 -0.087 0.000 2.365 187 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 187 I C 0.444 176.470 176.117 -0.151 0.000 1.004 187 I CA -0.697 60.542 61.300 -0.103 0.000 1.311 187 I CB 1.127 39.055 38.000 -0.120 0.000 1.401 187 I HN 0.471 nan 8.210 nan 0.000 0.491 188 D N 6.001 126.344 120.400 -0.096 0.000 2.383 188 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 188 D C 0.638 176.874 176.300 -0.107 0.000 1.263 188 D CA -0.033 53.910 54.000 -0.095 0.000 0.936 188 D CB 1.008 41.775 40.800 -0.054 0.000 1.053 188 D HN 0.592 nan 8.370 nan 0.000 0.507 189 A N 2.958 125.689 122.820 -0.149 0.000 2.327 189 A HA 0.054 4.374 4.320 -0.000 0.000 0.228 189 A C 1.540 179.066 177.584 -0.096 0.000 1.275 189 A CA 0.386 52.343 52.037 -0.133 0.000 0.875 189 A CB -0.418 18.474 19.000 -0.181 0.000 0.925 189 A HN 0.519 nan 8.150 nan 0.000 0.493 190 T N -3.221 111.287 114.554 -0.077 0.000 3.105 190 T HA 0.209 4.559 4.350 -0.000 0.000 0.253 190 T C 0.436 175.110 174.700 -0.044 0.000 1.047 190 T CA -0.247 61.821 62.100 -0.054 0.000 0.944 190 T CB 0.047 68.888 68.868 -0.044 0.000 1.016 190 T HN 0.250 nan 8.240 nan 0.000 0.544 191 Q N 1.692 121.464 119.800 -0.048 0.000 2.204 191 Q HA 0.525 4.865 4.340 -0.000 0.000 0.254 191 Q C -2.691 173.286 176.000 -0.037 0.000 0.981 191 Q CA -2.625 53.155 55.803 -0.038 0.000 0.897 191 Q CB 0.693 29.408 28.738 -0.037 0.000 1.273 191 Q HN 0.157 nan 8.270 nan 0.000 0.464 192 P HA 0.018 nan 4.420 nan 0.000 0.268 192 P C 0.798 178.079 177.300 -0.031 0.000 1.208 192 P CA 0.031 63.114 63.100 -0.028 0.000 0.777 192 P CB 0.543 32.230 31.700 -0.023 0.000 0.875 193 L N 1.325 122.530 121.223 -0.030 0.000 2.021 193 L HA -0.297 4.042 4.340 -0.000 0.000 0.215 193 L C 2.137 178.988 176.870 -0.030 0.000 1.074 193 L CA 1.953 56.774 54.840 -0.032 0.000 0.760 193 L CB -0.624 41.418 42.059 -0.028 0.000 0.889 193 L HN 0.447 nan 8.230 nan 0.000 0.433 194 E N -0.538 119.647 120.200 -0.025 0.000 2.110 194 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 194 E C 2.188 178.773 176.600 -0.024 0.000 0.988 194 E CA 1.280 57.667 56.400 -0.022 0.000 0.804 194 E CB -0.279 29.410 29.700 -0.018 0.000 0.745 194 E HN 0.531 nan 8.360 nan 0.000 0.458 195 A N 0.430 123.234 122.820 -0.025 0.000 1.855 195 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 195 A C 2.477 180.042 177.584 -0.033 0.000 1.191 195 A CA 1.322 53.343 52.037 -0.026 0.000 0.613 195 A CB -0.789 18.195 19.000 -0.026 0.000 0.829 195 A HN 0.137 nan 8.150 nan 0.000 0.442 196 V N -0.282 119.608 119.914 -0.040 0.000 2.255 196 V HA -0.328 3.791 4.120 -0.000 0.000 0.247 196 V C 2.654 178.719 176.094 -0.048 0.000 1.051 196 V CA 2.293 64.562 62.300 -0.052 0.000 1.018 196 V CB -0.726 31.060 31.823 -0.062 0.000 0.641 196 V HN 0.500 nan 8.190 nan 0.000 0.445 197 M N 0.002 119.578 119.600 -0.041 0.000 2.106 197 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 197 M C 1.917 178.199 176.300 -0.029 0.000 1.068 197 M CA 2.046 57.325 55.300 -0.035 0.000 1.100 197 M CB -1.395 31.188 32.600 -0.029 0.000 1.351 197 M HN 0.503 nan 8.290 nan 0.000 0.404 198 D N -0.529 119.856 120.400 -0.025 0.000 2.097 198 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 198 D C 1.875 178.163 176.300 -0.019 0.000 0.989 198 D CA 1.743 55.732 54.000 -0.019 0.000 0.827 198 D CB -0.037 40.753 40.800 -0.016 0.000 0.966 198 D HN 0.290 nan 8.370 nan 0.000 0.456 199 A N 0.266 123.071 122.820 -0.025 0.000 1.873 199 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 199 A C 2.429 179.997 177.584 -0.028 0.000 1.193 199 A CA 1.804 53.826 52.037 -0.025 0.000 0.629 199 A CB -1.081 17.900 19.000 -0.033 0.000 0.826 199 A HN 0.401 nan 8.150 nan 0.000 0.447 200 I N -1.065 119.481 120.570 -0.040 0.000 2.163 200 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 200 I C 2.707 178.805 176.117 -0.031 0.000 1.085 200 I CA 1.907 63.177 61.300 -0.049 0.000 1.347 200 I CB -0.299 37.666 38.000 -0.059 0.000 1.044 200 I HN 0.391 nan 8.210 nan 0.000 0.408 201 R N 0.509 120.999 120.500 -0.016 0.000 2.083 201 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 201 R C 2.475 178.788 176.300 0.022 0.000 1.137 201 R CA 2.334 58.436 56.100 0.003 0.000 0.951 201 R CB -0.407 29.893 30.300 0.001 0.000 0.851 201 R HN 0.537 nan 8.270 nan 0.000 0.434 202 T N -2.524 112.040 114.554 0.016 0.000 2.812 202 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 202 T C 1.926 176.663 174.700 0.062 0.000 1.042 202 T CA 1.641 63.762 62.100 0.035 0.000 1.140 202 T CB -0.574 68.302 68.868 0.013 0.000 0.870 202 T HN 0.181 nan 8.240 nan 0.000 0.445 203 T N 1.841 116.409 114.554 0.024 0.000 2.665 203 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 203 T C 2.047 176.761 174.700 0.023 0.000 1.035 203 T CA 1.653 63.749 62.100 -0.007 0.000 1.151 203 T CB -0.690 68.114 68.868 -0.107 0.000 0.862 203 T HN 0.273 nan 8.240 nan 0.000 0.438 204 V N 1.213 121.143 119.914 0.027 0.000 2.307 204 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 204 V C 2.779 179.014 176.094 0.236 0.000 1.045 204 V CA 2.036 64.407 62.300 0.119 0.000 1.024 204 V CB -1.155 30.711 31.823 0.071 0.000 0.651 204 V HN 0.522 nan 8.190 nan 0.000 0.449 205 T N -1.140 113.509 114.554 0.157 0.000 2.720 205 T HA -0.273 4.076 4.350 -0.000 0.000 0.268 205 T C 1.799 176.606 174.700 0.178 0.000 1.037 205 T CA 2.017 64.204 62.100 0.144 0.000 1.144 205 T CB -0.436 68.490 68.868 0.097 0.000 0.864 205 T HN 0.657 nan 8.240 nan 0.000 0.444 206 H N -1.189 117.937 119.070 0.094 0.000 2.276 206 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 206 H C 2.409 177.811 175.328 0.122 0.000 1.073 206 H CA 1.789 57.889 56.048 0.087 0.000 1.311 206 H CB -0.334 29.477 29.762 0.082 0.000 1.379 206 H HN 0.505 nan 8.280 nan 0.000 0.494 207 W N 1.926 123.162 121.300 -0.106 0.000 2.305 207 W HA -0.262 4.398 4.660 -0.000 0.000 0.308 207 W C 2.206 178.673 176.519 -0.087 0.000 1.226 207 W CA 2.356 59.608 57.345 -0.156 0.000 1.253 207 W CB -0.681 28.712 29.460 -0.112 0.000 1.146 207 W HN 0.032 nan 8.180 nan 0.000 0.507 208 V N 1.870 121.769 119.914 -0.026 0.000 2.358 208 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 208 V C 2.479 178.446 176.094 -0.212 0.000 1.047 208 V CA 2.496 64.661 62.300 -0.226 0.000 1.035 208 V CB -1.248 30.625 31.823 0.083 0.000 0.658 208 V HN 0.384 nan 8.190 nan 0.000 0.452 209 K N 1.053 121.388 120.400 -0.109 0.000 2.097 209 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 209 K C 1.816 178.320 176.600 -0.160 0.000 1.049 209 K CA 2.115 58.350 56.287 -0.086 0.000 0.933 209 K CB -0.300 32.202 32.500 0.003 0.000 0.717 209 K HN 0.365 nan 8.250 nan 0.000 0.442 210 E N 0.604 120.636 120.200 -0.279 0.000 2.516 210 E HA 0.081 4.431 4.350 -0.000 0.000 0.199 210 E C -0.039 176.387 176.600 -0.290 0.000 1.069 210 E CA 0.124 56.345 56.400 -0.298 0.000 0.876 210 E CB 0.023 29.480 29.700 -0.405 0.000 0.843 210 E HN 0.330 nan 8.360 nan 0.000 0.530 211 L N 0.000 121.029 121.223 -0.323 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 211 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502