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 1tip_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSIYLCRXG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 R N 0.401 120.871 120.500 -0.050 0.000 2.726 2 R HA 0.779 5.145 4.340 0.043 0.000 0.272 2 R C -0.940 175.292 176.300 -0.114 0.000 1.097 2 R CA -0.301 55.764 56.100 -0.059 0.000 1.198 2 R CB 0.382 30.654 30.300 -0.047 0.000 1.114 2 R HN 0.503 nan 8.270 nan 0.000 0.550 3 S N -0.130 115.485 115.700 -0.141 0.000 2.569 3 S HA 0.540 5.036 4.470 0.043 0.000 0.280 3 S C -0.783 173.623 174.600 -0.323 0.000 1.111 3 S CA -0.807 57.209 58.200 -0.307 0.000 0.887 3 S CB 1.200 64.103 63.200 -0.496 0.000 1.095 3 S HN 0.505 nan 8.310 nan 0.000 0.476 4 I N 2.883 123.196 120.570 -0.428 0.000 2.382 4 I HA 0.335 4.531 4.170 0.043 0.000 0.285 4 I C -1.430 174.486 176.117 -0.336 0.000 1.007 4 I CA -0.556 60.545 61.300 -0.333 0.000 1.142 4 I CB 0.858 38.590 38.000 -0.448 0.000 1.289 4 I HN 0.569 nan 8.210 nan 0.000 0.453 5 Y N 6.683 126.909 120.300 -0.122 0.000 2.341 5 Y HA 0.503 5.085 4.550 0.054 0.000 0.340 5 Y C -0.060 175.812 175.900 -0.046 0.000 0.997 5 Y CA -0.534 57.540 58.100 -0.044 0.000 1.149 5 Y CB 0.878 39.351 38.460 0.021 0.000 1.171 5 Y HN 0.324 nan 8.280 nan 0.000 0.494 6 L N 5.252 126.530 121.223 0.092 0.000 2.313 6 L HA 0.735 5.101 4.340 0.043 0.000 0.283 6 L C -0.425 176.497 176.870 0.087 0.000 1.013 6 L CA -0.692 54.190 54.840 0.070 0.000 0.816 6 L CB 1.101 43.191 42.059 0.050 0.000 1.236 6 L HN 0.864 nan 8.230 nan 0.000 0.419 7 C N 1.157 120.505 119.300 0.080 0.000 3.321 7 C HA 0.627 5.113 4.460 0.043 0.000 0.329 7 C C -0.362 174.655 174.990 0.045 0.000 1.394 7 C CA -1.110 57.958 59.018 0.084 0.000 1.291 7 C CB 2.320 30.150 27.740 0.151 0.000 1.606 7 C HN 0.886 nan 8.230 nan 0.000 0.463 11 E N 0.162 120.500 120.200 0.229 0.000 2.558 11 E HA 0.318 4.694 4.350 0.043 0.000 0.255 11 E C 0.937 177.583 176.600 0.076 0.000 0.968 11 E CA 0.422 56.886 56.400 0.107 0.000 0.939 11 E CB 0.333 30.089 29.700 0.092 0.000 0.921 11 E HN 0.623 nan 8.360 nan 0.000 0.477 12 S N 3.638 119.365 115.700 0.045 0.000 2.730 12 S HA 0.198 4.694 4.470 0.043 0.000 0.284 12 S C 0.907 175.524 174.600 0.028 0.000 1.153 12 S CA -0.806 57.418 58.200 0.041 0.000 0.995 12 S CB 1.486 64.711 63.200 0.042 0.000 1.058 12 S HN 0.606 nan 8.310 nan 0.000 0.552 13 E N 0.403 120.618 120.200 0.026 0.000 2.077 13 E HA -0.057 4.320 4.350 0.043 0.000 0.193 13 E C 1.903 178.507 176.600 0.006 0.000 0.989 13 E CA 1.010 57.420 56.400 0.018 0.000 0.800 13 E CB -0.464 29.247 29.700 0.017 0.000 0.746 13 E HN 0.620 nan 8.360 nan 0.000 0.452 14 L N 0.708 121.933 121.223 0.003 0.000 2.217 14 L HA -0.123 4.243 4.340 0.043 0.000 0.211 14 L C 1.996 178.855 176.870 -0.019 0.000 1.107 14 L CA 0.737 55.571 54.840 -0.011 0.000 0.783 14 L CB -0.419 41.632 42.059 -0.014 0.000 0.919 14 L HN 0.130 nan 8.230 nan 0.000 0.442 15 N N -0.107 118.587 118.700 -0.010 0.000 2.120 15 N HA -0.211 4.555 4.740 0.043 0.000 0.188 15 N C 1.719 177.216 175.510 -0.023 0.000 1.024 15 N CA 0.697 53.736 53.050 -0.018 0.000 0.852 15 N CB -0.012 38.469 38.487 -0.011 0.000 1.003 15 N HN 0.103 nan 8.380 nan 0.000 0.424 16 L N 1.407 122.623 121.223 -0.012 0.000 2.141 16 L HA -0.021 4.345 4.340 0.043 0.000 0.209 16 L C 1.323 178.186 176.870 -0.012 0.000 1.094 16 L CA 1.527 56.361 54.840 -0.009 0.000 0.763 16 L CB -0.142 41.919 42.059 0.004 0.000 0.908 16 L HN 0.048 nan 8.230 nan 0.000 0.437 17 R N -0.669 119.821 120.500 -0.016 0.000 2.335 17 R HA 0.262 4.628 4.340 0.043 0.000 0.223 17 R C 1.140 177.418 176.300 -0.037 0.000 0.940 17 R CA 0.569 56.657 56.100 -0.020 0.000 1.086 17 R CB -0.267 30.022 30.300 -0.018 0.000 1.073 17 R HN 0.428 nan 8.270 nan 0.000 0.504 18 G N 1.900 110.671 108.800 -0.048 0.000 2.168 18 G HA2 -0.351 3.635 3.960 0.043 0.000 0.257 18 G HA3 -0.351 3.635 3.960 0.043 0.000 0.257 18 G C -0.044 174.777 174.900 -0.132 0.000 0.997 18 G CA 0.253 45.304 45.100 -0.082 0.000 0.708 18 G HN 0.312 nan 8.290 nan 0.000 0.520 19 R N -0.329 120.110 120.500 -0.101 0.000 2.598 19 R HA 0.731 5.097 4.340 0.043 0.000 0.279 19 R C 0.937 177.174 176.300 -0.106 0.000 0.984 19 R CA -0.529 55.505 56.100 -0.109 0.000 0.999 19 R CB 1.345 31.606 30.300 -0.065 0.000 1.114 19 R HN 0.517 nan 8.270 nan 0.000 0.493 20 I N -1.749 118.756 120.570 -0.107 0.000 2.676 20 I HA 0.699 4.895 4.170 0.043 0.000 0.309 20 I C 0.666 176.757 176.117 -0.043 0.000 0.990 20 I CA -0.291 60.967 61.300 -0.069 0.000 1.168 20 I CB 1.481 39.452 38.000 -0.049 0.000 1.343 20 I HN 0.772 nan 8.210 nan 0.000 0.482 21 G N 2.745 111.523 108.800 -0.037 0.000 2.564 21 G HA2 0.215 4.201 3.960 0.043 0.000 0.273 21 G HA3 0.215 4.201 3.960 0.043 0.000 0.273 21 G C 0.463 175.337 174.900 -0.043 0.000 1.242 21 G CA 0.190 45.260 45.100 -0.050 0.000 0.951 21 G HN 2.638 nan 8.290 nan 0.000 0.564 22 G N -1.474 107.301 108.800 -0.042 0.000 2.828 22 G HA2 0.321 4.307 3.960 0.043 0.000 0.463 22 G HA3 0.321 4.307 3.960 0.043 0.000 0.463 22 G C -0.306 174.584 174.900 -0.017 0.000 1.394 22 G CA 0.927 46.011 45.100 -0.026 0.000 0.862 22 G HN 2.019 nan 8.290 nan 0.000 0.540 23 D N -0.032 120.368 120.400 -0.001 0.000 2.739 23 D HA 0.499 5.165 4.640 0.043 0.000 0.335 23 D C 0.861 177.176 176.300 0.024 0.000 1.216 23 D CA 0.529 54.539 54.000 0.017 0.000 0.808 23 D CB -0.142 40.669 40.800 0.019 0.000 1.121 23 D HN 0.809 nan 8.370 nan 0.000 0.499 24 S N -1.218 114.497 115.700 0.025 0.000 2.693 24 S HA 0.845 5.342 4.470 0.043 0.000 0.276 24 S C 0.877 175.498 174.600 0.036 0.000 1.192 24 S CA -0.671 57.544 58.200 0.025 0.000 0.994 24 S CB 1.815 65.025 63.200 0.018 0.000 1.012 24 S HN 0.161 nan 8.310 nan 0.000 0.550 25 G N -0.282 108.537 108.800 0.032 0.000 2.535 25 G HA2 0.547 4.533 3.960 0.043 0.000 0.303 25 G HA3 0.547 4.533 3.960 0.043 0.000 0.303 25 G C -0.439 174.483 174.900 0.037 0.000 1.237 25 G CA -1.262 43.858 45.100 0.035 0.000 0.986 25 G HN 0.743 nan 8.290 nan 0.000 0.494 26 L N 0.665 121.910 121.223 0.037 0.000 2.439 26 L HA 0.269 4.635 4.340 0.043 0.000 0.269 26 L C 1.304 178.204 176.870 0.049 0.000 1.179 26 L CA -0.515 54.352 54.840 0.045 0.000 0.828 26 L CB 1.107 43.189 42.059 0.038 0.000 1.106 26 L HN 0.680 nan 8.230 nan 0.000 0.467 27 S N 1.437 117.173 115.700 0.059 0.000 2.686 27 S HA 0.420 4.917 4.470 0.043 0.000 0.270 27 S C 1.038 175.680 174.600 0.070 0.000 1.194 27 S CA -0.192 58.043 58.200 0.058 0.000 0.990 27 S CB 1.398 64.633 63.200 0.059 0.000 1.029 27 S HN 0.676 nan 8.310 nan 0.000 0.560 28 A N 1.474 124.334 122.820 0.067 0.000 1.851 28 A HA -0.154 4.192 4.320 0.043 0.000 0.216 28 A C 2.278 179.919 177.584 0.094 0.000 1.195 28 A CA 1.916 53.997 52.037 0.074 0.000 0.622 28 A CB -1.136 17.901 19.000 0.062 0.000 0.831 28 A HN 0.987 nan 8.150 nan 0.000 0.444 29 R N -0.369 120.195 120.500 0.106 0.000 2.280 29 R HA 0.097 4.464 4.340 0.043 0.000 0.207 29 R C 1.807 178.213 176.300 0.177 0.000 1.043 29 R CA 1.258 57.443 56.100 0.142 0.000 1.006 29 R CB -0.761 29.637 30.300 0.163 0.000 0.885 29 R HN 0.326 nan 8.270 nan 0.000 0.467 30 G N 1.225 110.119 108.800 0.157 0.000 2.421 30 G HA2 -0.162 3.824 3.960 0.043 0.000 0.217 30 G HA3 -0.162 3.824 3.960 0.043 0.000 0.217 30 G C 1.188 176.145 174.900 0.095 0.000 1.143 30 G CA 0.280 45.477 45.100 0.161 0.000 0.784 30 G HN 0.306 nan 8.290 nan 0.000 0.541 31 K N -0.046 120.399 120.400 0.076 0.000 2.116 31 K HA 0.047 4.393 4.320 0.043 0.000 0.203 31 K C 2.663 179.304 176.600 0.069 0.000 1.052 31 K CA 0.640 56.949 56.287 0.036 0.000 0.952 31 K CB -0.068 32.486 32.500 0.090 0.000 0.729 31 K HN 0.273 nan 8.250 nan 0.000 0.446 32 Q N -0.392 119.482 119.800 0.123 0.000 2.135 32 Q HA -0.225 4.141 4.340 0.043 0.000 0.204 32 Q C 1.851 177.871 176.000 0.035 0.000 0.981 32 Q CA 1.637 57.522 55.803 0.137 0.000 0.856 32 Q CB -0.200 28.597 28.738 0.098 0.000 0.902 32 Q HN 0.394 nan 8.270 nan 0.000 0.425 33 Y N 0.931 121.116 120.300 -0.191 0.000 2.200 33 Y HA -0.179 4.396 4.550 0.042 0.000 0.290 33 Y C 2.218 177.972 175.900 -0.243 0.000 1.137 33 Y CA 1.220 59.108 58.100 -0.355 0.000 1.163 33 Y CB -0.381 37.607 38.460 -0.787 0.000 0.988 33 Y HN 0.062 nan 8.280 nan 0.000 0.518 34 A N -0.444 122.189 122.820 -0.312 0.000 1.940 34 A HA -0.216 4.130 4.320 0.043 0.000 0.219 34 A C 1.880 179.175 177.584 -0.483 0.000 1.176 34 A CA 1.952 53.725 52.037 -0.439 0.000 0.631 34 A CB -1.293 17.461 19.000 -0.410 0.000 0.814 34 A HN 0.645 nan 8.150 nan 0.000 0.446 35 Y N -0.623 119.563 120.300 -0.190 0.000 2.286 35 Y HA 0.145 4.721 4.550 0.044 0.000 0.293 35 Y C 2.837 178.629 175.900 -0.180 0.000 1.124 35 Y CA 0.378 58.390 58.100 -0.147 0.000 1.178 35 Y CB -0.627 37.779 38.460 -0.090 0.000 1.010 35 Y HN 0.295 nan 8.280 nan 0.000 0.536 36 A N -0.364 122.395 122.820 -0.102 0.000 2.015 36 A HA -0.129 4.218 4.320 0.043 0.000 0.219 36 A C 2.140 179.590 177.584 -0.223 0.000 1.163 36 A CA 1.340 53.290 52.037 -0.146 0.000 0.646 36 A CB -0.874 18.024 19.000 -0.170 0.000 0.806 36 A HN 0.414 nan 8.150 nan 0.000 0.448 37 L N -0.285 120.676 121.223 -0.438 0.000 2.044 37 L HA 0.036 4.402 4.340 0.043 0.000 0.205 37 L C 2.644 179.423 176.870 -0.152 0.000 1.075 37 L CA 2.116 56.724 54.840 -0.387 0.000 0.747 37 L CB -0.873 40.806 42.059 -0.634 0.000 0.903 37 L HN 0.303 nan 8.230 nan 0.000 0.435 38 A N -0.267 122.458 122.820 -0.158 0.000 1.948 38 A HA -0.290 4.056 4.320 0.043 0.000 0.220 38 A C 2.083 179.625 177.584 -0.069 0.000 1.177 38 A CA 2.331 54.311 52.037 -0.095 0.000 0.636 38 A CB -1.138 17.835 19.000 -0.045 0.000 0.815 38 A HN 0.735 nan 8.150 nan 0.000 0.449 39 N N -1.788 116.888 118.700 -0.040 0.000 2.244 39 N HA -0.083 4.683 4.740 0.043 0.000 0.183 39 N C 1.513 177.008 175.510 -0.024 0.000 1.016 39 N CA 1.230 54.264 53.050 -0.027 0.000 0.866 39 N CB -0.220 38.263 38.487 -0.007 0.000 0.980 39 N HN 0.571 nan 8.380 nan 0.000 0.430 40 F N 2.035 121.910 119.950 -0.125 0.000 2.128 40 F HA -0.031 4.520 4.527 0.040 0.000 0.295 40 F C 1.903 177.623 175.800 -0.133 0.000 1.100 40 F CA 0.953 58.886 58.000 -0.110 0.000 1.260 40 F CB -0.147 38.784 39.000 -0.115 0.000 1.009 40 F HN -0.094 nan 8.300 nan 0.000 0.476 41 I N 0.661 121.006 120.570 -0.375 0.000 2.286 41 I HA -0.248 3.948 4.170 0.043 0.000 0.248 41 I C 2.490 178.375 176.117 -0.386 0.000 1.115 41 I CA 1.310 62.312 61.300 -0.496 0.000 1.392 41 I CB -1.345 36.465 38.000 -0.316 0.000 1.065 41 I HN 0.179 nan 8.210 nan 0.000 0.418 42 R N 2.017 122.368 120.500 -0.249 0.000 2.083 42 R HA -0.165 4.201 4.340 0.043 0.000 0.237 42 R C 2.514 178.700 176.300 -0.191 0.000 1.137 42 R CA 2.246 58.240 56.100 -0.175 0.000 0.951 42 R CB -0.726 29.508 30.300 -0.110 0.000 0.851 42 R HN 0.458 nan 8.270 nan 0.000 0.434 43 S N -0.211 115.358 115.700 -0.218 0.000 2.500 43 S HA -0.105 4.391 4.470 0.043 0.000 0.239 43 S C 1.533 175.995 174.600 -0.230 0.000 0.989 43 S CA 0.625 58.712 58.200 -0.188 0.000 0.951 43 S CB -0.186 62.929 63.200 -0.142 0.000 0.759 43 S HN 0.338 nan 8.310 nan 0.000 0.523 44 Q N 1.093 120.685 119.800 -0.347 0.000 2.297 44 Q HA 0.139 4.505 4.340 0.043 0.000 0.204 44 Q C 1.417 177.326 176.000 -0.152 0.000 0.962 44 Q CA 0.791 56.423 55.803 -0.284 0.000 0.879 44 Q CB -0.853 27.653 28.738 -0.387 0.000 0.947 44 Q HN 0.848 nan 8.270 nan 0.000 0.462 45 G N 1.861 110.575 108.800 -0.143 0.000 2.333 45 G HA2 -0.252 3.734 3.960 0.043 0.000 0.296 45 G HA3 -0.252 3.734 3.960 0.043 0.000 0.296 45 G C -0.107 174.748 174.900 -0.075 0.000 1.059 45 G CA 0.097 45.142 45.100 -0.092 0.000 1.050 45 G HN 0.277 nan 8.290 nan 0.000 0.508 46 I N 0.476 120.991 120.570 -0.092 0.000 2.428 46 I HA 0.307 4.504 4.170 0.043 0.000 0.296 46 I C 1.674 177.757 176.117 -0.057 0.000 0.985 46 I CA -0.188 61.071 61.300 -0.067 0.000 1.260 46 I CB 1.669 39.616 38.000 -0.089 0.000 1.389 46 I HN 0.298 nan 8.210 nan 0.000 0.484 47 S N 2.872 118.550 115.700 -0.037 0.000 2.387 47 S HA 0.044 4.540 4.470 0.043 0.000 0.221 47 S C 0.670 175.255 174.600 -0.025 0.000 1.041 47 S CA 0.118 58.300 58.200 -0.029 0.000 0.959 47 S CB -0.065 63.124 63.200 -0.019 0.000 0.843 47 S HN 0.703 nan 8.310 nan 0.000 0.488 48 S N 0.723 116.410 115.700 -0.021 0.000 2.538 48 S HA 0.796 5.292 4.470 0.043 0.000 0.288 48 S C -1.205 173.382 174.600 -0.022 0.000 1.108 48 S CA -0.817 57.374 58.200 -0.015 0.000 0.971 48 S CB 1.937 65.135 63.200 -0.002 0.000 1.041 48 S HN 0.498 nan 8.310 nan 0.000 0.483 49 L N 1.190 122.398 121.223 -0.025 0.000 2.482 49 L HA 0.624 4.990 4.340 0.043 0.000 0.263 49 L C -1.455 175.395 176.870 -0.032 0.000 0.957 49 L CA -0.390 54.424 54.840 -0.044 0.000 0.836 49 L CB 2.062 44.075 42.059 -0.077 0.000 1.324 49 L HN 0.822 nan 8.230 nan 0.000 0.406 50 K N 3.403 123.759 120.400 -0.072 0.000 2.213 50 K HA 0.690 5.036 4.320 0.043 0.000 0.270 50 K C -1.414 175.098 176.600 -0.146 0.000 1.002 50 K CA -0.716 55.538 56.287 -0.054 0.000 0.868 50 K CB 1.920 34.381 32.500 -0.065 0.000 1.093 50 K HN 0.444 nan 8.250 nan 0.000 0.454 51 V N 4.266 124.208 119.914 0.046 0.000 2.384 51 V HA 0.363 4.509 4.120 0.043 0.000 0.287 51 V C -0.787 175.535 176.094 0.380 0.000 1.020 51 V CA -0.865 61.490 62.300 0.092 0.000 0.850 51 V CB 0.684 32.586 31.823 0.132 0.000 0.987 51 V HN 0.664 nan 8.190 nan 0.000 0.436 52 W N 2.918 124.292 121.300 0.124 0.000 2.627 52 W HA 0.795 5.481 4.660 0.043 0.000 0.339 52 W C 0.410 176.975 176.519 0.075 0.000 1.058 52 W CA -0.819 56.626 57.345 0.167 0.000 1.223 52 W CB 1.827 31.299 29.460 0.020 0.000 1.389 52 W HN 0.686 nan 8.180 nan 0.000 0.541 53 T N -1.912 112.849 114.554 0.344 0.000 2.716 53 T HA 0.758 5.134 4.350 0.043 0.000 0.286 53 T C 0.076 174.850 174.700 0.123 0.000 1.052 53 T CA -0.595 61.580 62.100 0.124 0.000 1.024 53 T CB 1.459 70.309 68.868 -0.030 0.000 1.349 53 T HN 0.322 nan 8.240 nan 0.000 0.525 54 S N -0.869 114.863 115.700 0.053 0.000 2.713 54 S HA 0.454 4.950 4.470 0.043 0.000 0.296 54 S C 0.424 175.031 174.600 0.012 0.000 1.114 54 S CA -0.762 57.463 58.200 0.042 0.000 0.997 54 S CB 0.314 63.642 63.200 0.212 0.000 1.249 54 S HN 0.772 nan 8.310 nan 0.000 0.534 55 H N -0.774 118.389 119.070 0.156 0.000 2.548 55 H HA 0.372 4.955 4.556 0.045 0.000 0.265 55 H C -0.119 175.272 175.328 0.105 0.000 0.969 55 H CA 0.104 56.221 56.048 0.115 0.000 1.155 55 H CB -0.262 29.548 29.762 0.081 0.000 1.394 55 H HN 0.371 nan 8.280 nan 0.000 0.570 56 M N 1.095 120.832 119.600 0.228 0.000 2.238 56 M HA 0.001 4.507 4.480 0.043 0.000 0.350 56 M C 1.525 177.909 176.300 0.141 0.000 1.321 56 M CA 0.270 55.680 55.300 0.185 0.000 1.097 56 M CB 0.891 33.651 32.600 0.266 0.000 1.713 56 M HN -0.040 nan 8.290 nan 0.000 0.455 57 K N 2.582 123.045 120.400 0.105 0.000 2.059 57 K HA -0.269 4.077 4.320 0.043 0.000 0.212 57 K C 1.701 178.334 176.600 0.054 0.000 1.050 57 K CA 2.161 58.493 56.287 0.074 0.000 0.927 57 K CB -0.293 32.242 32.500 0.059 0.000 0.714 57 K HN 0.673 nan 8.250 nan 0.000 0.447 58 R N 0.814 121.356 120.500 0.070 0.000 2.117 58 R HA -0.141 4.225 4.340 0.043 0.000 0.243 58 R C 2.189 178.494 176.300 0.008 0.000 1.143 58 R CA 2.019 58.149 56.100 0.051 0.000 0.968 58 R CB -1.329 29.020 30.300 0.081 0.000 0.863 58 R HN 0.290 nan 8.270 nan 0.000 0.444 59 T N -0.348 114.204 114.554 -0.003 0.000 2.851 59 T HA 0.064 4.440 4.350 0.043 0.000 0.262 59 T C 2.162 176.779 174.700 -0.138 0.000 1.043 59 T CA 0.833 62.881 62.100 -0.088 0.000 1.140 59 T CB -0.331 68.457 68.868 -0.134 0.000 0.872 59 T HN 0.179 nan 8.240 nan 0.000 0.446 60 I N 1.644 122.154 120.570 -0.101 0.000 2.163 60 I HA -0.231 3.965 4.170 0.043 0.000 0.243 60 I C 3.066 179.078 176.117 -0.175 0.000 1.085 60 I CA 1.646 62.841 61.300 -0.174 0.000 1.347 60 I CB -0.524 37.485 38.000 0.016 0.000 1.044 60 I HN 0.303 nan 8.210 nan 0.000 0.408 61 Q N 0.002 119.757 119.800 -0.076 0.000 2.181 61 Q HA -0.179 4.187 4.340 0.043 0.000 0.205 61 Q C 2.186 178.113 176.000 -0.121 0.000 0.980 61 Q CA 2.040 57.805 55.803 -0.064 0.000 0.862 61 Q CB -0.256 28.468 28.738 -0.024 0.000 0.905 61 Q HN 0.519 nan 8.270 nan 0.000 0.429 62 T N 0.637 115.113 114.554 -0.129 0.000 2.777 62 T HA -0.097 4.279 4.350 0.043 0.000 0.266 62 T C 1.908 176.486 174.700 -0.203 0.000 1.040 62 T CA 1.115 63.129 62.100 -0.144 0.000 1.141 62 T CB -0.207 68.621 68.868 -0.065 0.000 0.868 62 T HN 0.385 nan 8.240 nan 0.000 0.444 63 A N 1.693 124.351 122.820 -0.269 0.000 1.969 63 A HA -0.091 4.255 4.320 0.043 0.000 0.218 63 A C 2.240 179.718 177.584 -0.176 0.000 1.169 63 A CA 1.061 52.901 52.037 -0.328 0.000 0.635 63 A CB -0.358 18.155 19.000 -0.811 0.000 0.810 63 A HN 0.298 nan 8.150 nan 0.000 0.445 64 E N 0.025 120.144 120.200 -0.136 0.000 2.267 64 E HA -0.159 4.217 4.350 0.043 0.000 0.197 64 E C 2.042 178.615 176.600 -0.044 0.000 0.998 64 E CA 1.090 57.492 56.400 0.004 0.000 0.830 64 E CB -0.384 29.325 29.700 0.015 0.000 0.751 64 E HN 0.620 nan 8.360 nan 0.000 0.491 65 A N 0.384 123.097 122.820 -0.178 0.000 2.167 65 A HA 0.010 4.356 4.320 0.043 0.000 0.214 65 A C 2.199 179.719 177.584 -0.107 0.000 1.151 65 A CA 0.274 52.140 52.037 -0.283 0.000 0.735 65 A CB -0.278 18.296 19.000 -0.711 0.000 0.802 65 A HN 0.141 nan 8.150 nan 0.000 0.467 66 L N -1.417 119.763 121.223 -0.071 0.000 2.109 66 L HA 0.085 4.451 4.340 0.043 0.000 0.207 66 L C 1.949 178.829 176.870 0.017 0.000 1.086 66 L CA 0.945 55.767 54.840 -0.030 0.000 0.760 66 L CB -0.435 41.608 42.059 -0.027 0.000 0.910 66 L HN 0.551 nan 8.230 nan 0.000 0.437 67 G N 0.426 109.255 108.800 0.048 0.000 2.143 67 G HA2 -0.225 3.761 3.960 0.043 0.000 0.249 67 G HA3 -0.225 3.761 3.960 0.043 0.000 0.249 67 G C 0.122 175.053 174.900 0.052 0.000 0.981 67 G CA 0.202 45.335 45.100 0.055 0.000 0.665 67 G HN 0.345 nan 8.290 nan 0.000 0.528 68 V N -2.794 117.163 119.914 0.072 0.000 3.001 68 V HA 0.967 5.113 4.120 0.043 0.000 0.314 68 V C -1.746 174.417 176.094 0.115 0.000 1.099 68 V CA -1.972 60.368 62.300 0.067 0.000 0.989 68 V CB 1.945 33.795 31.823 0.045 0.000 1.040 68 V HN 0.188 nan 8.190 nan 0.000 0.434 69 P HA 0.385 nan 4.420 nan 0.000 0.272 69 P C -1.586 175.783 177.300 0.116 0.000 1.240 69 P CA 0.276 63.373 63.100 -0.006 0.000 0.791 69 P CB 0.396 32.077 31.700 -0.032 0.000 0.978 70 Y N -3.303 117.055 120.300 0.096 0.000 2.609 70 Y HA 0.594 5.169 4.550 0.042 0.000 0.336 70 Y C -0.857 175.147 175.900 0.174 0.000 1.129 70 Y CA -1.323 56.869 58.100 0.154 0.000 1.040 70 Y CB 0.959 39.499 38.460 0.134 0.000 1.310 70 Y HN 0.280 nan 8.280 nan 0.000 0.460 71 E N 1.713 122.186 120.200 0.455 0.000 2.191 71 E HA 0.386 4.762 4.350 0.043 0.000 0.274 71 E C -1.353 175.467 176.600 0.365 0.000 0.948 71 E CA -1.170 55.398 56.400 0.279 0.000 0.802 71 E CB 1.913 31.741 29.700 0.214 0.000 1.137 71 E HN 0.563 nan 8.360 nan 0.000 0.397 72 Q N 2.008 121.910 119.800 0.170 0.000 2.325 72 Q HA 0.278 4.644 4.340 0.043 0.000 0.262 72 Q C -1.326 174.597 176.000 -0.130 0.000 0.968 72 Q CA -0.532 55.340 55.803 0.114 0.000 0.877 72 Q CB 1.165 29.992 28.738 0.149 0.000 1.253 72 Q HN 0.389 nan 8.270 nan 0.000 0.448 73 W N 2.321 123.432 121.300 -0.314 0.000 2.429 73 W HA 0.336 5.025 4.660 0.049 0.000 0.314 73 W C 1.079 177.362 176.519 -0.393 0.000 1.062 73 W CA -0.754 56.397 57.345 -0.324 0.000 1.211 73 W CB 1.105 30.400 29.460 -0.274 0.000 1.305 73 W HN 0.583 nan 8.180 nan 0.000 0.476 74 K N 2.306 122.647 120.400 -0.098 0.000 2.148 74 K HA -0.111 4.235 4.320 0.043 0.000 0.204 74 K C 1.790 178.444 176.600 0.091 0.000 1.050 74 K CA 1.463 57.770 56.287 0.034 0.000 0.942 74 K CB 0.039 32.667 32.500 0.212 0.000 0.724 74 K HN 0.580 nan 8.250 nan 0.000 0.446 75 A N 1.141 124.043 122.820 0.137 0.000 2.070 75 A HA -0.071 4.275 4.320 0.043 0.000 0.220 75 A C 1.780 179.414 177.584 0.084 0.000 1.159 75 A CA 0.937 53.044 52.037 0.117 0.000 0.656 75 A CB -0.319 18.779 19.000 0.165 0.000 0.800 75 A HN 0.335 nan 8.150 nan 0.000 0.453 76 L N 0.046 121.329 121.223 0.099 0.000 2.611 76 L HA 0.077 4.443 4.340 0.043 0.000 0.229 76 L C -0.035 176.950 176.870 0.192 0.000 1.137 76 L CA -0.549 54.352 54.840 0.102 0.000 0.901 76 L CB -0.436 41.663 42.059 0.068 0.000 1.098 76 L HN 0.205 nan 8.230 nan 0.000 0.456 77 N N 1.337 120.114 118.700 0.129 0.000 2.492 77 N HA -0.009 4.757 4.740 0.043 0.000 0.260 77 N C 0.237 175.725 175.510 -0.036 0.000 1.215 77 N CA 0.128 53.226 53.050 0.080 0.000 0.923 77 N CB 0.621 39.137 38.487 0.048 0.000 1.092 77 N HN 0.052 nan 8.380 nan 0.000 0.448 78 E N 1.279 121.264 120.200 -0.358 0.000 2.422 78 E HA 0.054 4.430 4.350 0.043 0.000 0.260 78 E C 0.043 176.524 176.600 -0.198 0.000 1.108 78 E CA -0.279 55.901 56.400 -0.367 0.000 0.943 78 E CB 0.452 29.745 29.700 -0.677 0.000 0.961 78 E HN 0.482 nan 8.360 nan 0.000 0.443 79 I N 2.579 123.044 120.570 -0.175 0.000 2.845 79 I HA -0.104 4.092 4.170 0.043 0.000 0.296 79 I C -0.075 175.958 176.117 -0.141 0.000 1.216 79 I CA 0.473 61.662 61.300 -0.185 0.000 1.438 79 I CB 0.418 38.239 38.000 -0.299 0.000 1.342 79 I HN 0.493 nan 8.210 nan 0.000 0.577 80 D N 5.906 126.236 120.400 -0.116 0.000 2.295 80 D HA 0.299 4.965 4.640 0.043 0.000 0.248 80 D C 0.452 176.726 176.300 -0.044 0.000 1.154 80 D CA -0.025 53.928 54.000 -0.078 0.000 0.857 80 D CB 1.724 42.483 40.800 -0.069 0.000 1.117 80 D HN 0.596 nan 8.370 nan 0.000 0.468 81 A N 3.132 125.948 122.820 -0.007 0.000 2.251 81 A HA 0.466 4.812 4.320 0.043 0.000 0.209 81 A C 1.463 179.061 177.584 0.023 0.000 1.187 81 A CA 0.802 52.887 52.037 0.081 0.000 0.823 81 A CB -0.623 18.421 19.000 0.073 0.000 0.846 81 A HN 0.856 nan 8.150 nan 0.000 0.486 82 G N -0.371 108.414 108.800 -0.026 0.000 2.591 82 G HA2 -0.364 3.623 3.960 0.043 0.000 0.298 82 G HA3 -0.364 3.623 3.960 0.043 0.000 0.298 82 G C 1.345 176.189 174.900 -0.093 0.000 1.195 82 G CA 1.731 46.798 45.100 -0.054 0.000 0.989 82 G HN 1.474 nan 8.290 nan 0.000 0.551 83 V N -1.891 117.936 119.914 -0.145 0.000 2.720 83 V HA -0.055 4.091 4.120 0.043 0.000 0.256 83 V C 2.503 178.468 176.094 -0.215 0.000 1.082 83 V CA 2.608 64.805 62.300 -0.172 0.000 1.101 83 V CB -1.113 30.575 31.823 -0.225 0.000 0.693 83 V HN 1.052 nan 8.190 nan 0.000 0.479 84 C N 0.310 119.421 119.300 -0.316 0.000 2.626 84 C HA 0.267 4.753 4.460 0.043 0.000 0.266 84 C C 1.058 175.963 174.990 -0.141 0.000 1.317 84 C CA -0.794 58.044 59.018 -0.300 0.000 1.716 84 C CB -1.633 25.716 27.740 -0.652 0.000 1.819 84 C HN 0.526 nan 8.230 nan 0.000 0.578 85 E N 1.695 121.836 120.200 -0.097 0.000 2.452 85 E HA -0.020 4.356 4.350 0.043 0.000 0.261 85 E C 0.539 177.111 176.600 -0.048 0.000 0.987 85 E CA 0.671 57.036 56.400 -0.058 0.000 0.926 85 E CB 0.136 29.806 29.700 -0.050 0.000 0.934 85 E HN 0.521 nan 8.360 nan 0.000 0.452 86 E N 0.350 120.524 120.200 -0.043 0.000 2.971 86 E HA -0.250 4.126 4.350 0.043 0.000 0.278 86 E C -0.152 176.423 176.600 -0.041 0.000 1.009 86 E CA 0.550 56.927 56.400 -0.040 0.000 0.862 86 E CB -1.019 28.662 29.700 -0.032 0.000 1.436 86 E HN 0.472 nan 8.360 nan 0.000 0.434 87 M N 0.279 119.853 119.600 -0.043 0.000 2.654 87 M HA 0.308 4.814 4.480 0.043 0.000 0.310 87 M C 0.869 177.135 176.300 -0.058 0.000 1.211 87 M CA -0.459 54.823 55.300 -0.030 0.000 0.947 87 M CB 1.559 34.160 32.600 0.001 0.000 1.647 87 M HN 0.055 nan 8.290 nan 0.000 0.481 88 T N -2.019 112.507 114.554 -0.046 0.000 2.862 88 T HA 0.301 4.677 4.350 0.043 0.000 0.276 88 T C 0.646 175.339 174.700 -0.012 0.000 0.974 88 T CA -0.497 61.544 62.100 -0.098 0.000 0.966 88 T CB 0.620 69.457 68.868 -0.052 0.000 1.072 88 T HN 0.443 nan 8.240 nan 0.000 0.538 89 Y N 0.412 120.738 120.300 0.043 0.000 2.200 89 Y HA 0.010 4.585 4.550 0.043 0.000 0.290 89 Y C 2.759 178.575 175.900 -0.139 0.000 1.137 89 Y CA 0.963 59.081 58.100 0.029 0.000 1.163 89 Y CB -0.681 37.841 38.460 0.103 0.000 0.988 89 Y HN 0.652 nan 8.280 nan 0.000 0.518 90 E N 0.278 120.515 120.200 0.061 0.000 2.077 90 E HA -0.247 4.129 4.350 0.043 0.000 0.193 90 E C 2.144 178.717 176.600 -0.045 0.000 0.989 90 E CA 1.273 57.650 56.400 -0.038 0.000 0.800 90 E CB -0.255 29.441 29.700 -0.008 0.000 0.746 90 E HN 0.628 nan 8.360 nan 0.000 0.452 91 E N 0.587 120.801 120.200 0.024 0.000 2.051 91 E HA -0.163 4.213 4.350 0.043 0.000 0.192 91 E C 2.227 178.910 176.600 0.140 0.000 0.991 91 E CA 0.932 57.394 56.400 0.104 0.000 0.799 91 E CB -0.087 29.668 29.700 0.092 0.000 0.748 91 E HN 0.198 nan 8.360 nan 0.000 0.449 92 I N 0.725 121.355 120.570 0.100 0.000 2.286 92 I HA -0.275 3.921 4.170 0.043 0.000 0.248 92 I C 2.606 178.739 176.117 0.027 0.000 1.115 92 I CA 1.069 62.467 61.300 0.164 0.000 1.392 92 I CB -0.328 37.802 38.000 0.217 0.000 1.065 92 I HN 0.221 nan 8.210 nan 0.000 0.418 93 Q N 0.399 120.017 119.800 -0.302 0.000 2.084 93 Q HA -0.261 4.105 4.340 0.043 0.000 0.202 93 Q C 2.169 178.059 176.000 -0.184 0.000 0.978 93 Q CA 1.757 57.296 55.803 -0.440 0.000 0.844 93 Q CB -0.101 28.296 28.738 -0.569 0.000 0.898 93 Q HN 0.526 nan 8.270 nan 0.000 0.426 94 E N 0.015 120.102 120.200 -0.187 0.000 2.016 94 E HA -0.182 4.194 4.350 0.043 0.000 0.190 94 E C 1.757 178.138 176.600 -0.365 0.000 0.985 94 E CA 0.861 57.088 56.400 -0.288 0.000 0.802 94 E CB 0.088 29.547 29.700 -0.401 0.000 0.762 94 E HN 0.482 nan 8.360 nan 0.000 0.448 95 H N -1.869 117.082 119.070 -0.198 0.000 2.535 95 H HA -0.026 4.556 4.556 0.043 0.000 0.273 95 H C 0.145 175.097 175.328 -0.627 0.000 0.983 95 H CA 0.760 56.551 56.048 -0.428 0.000 1.238 95 H CB 0.347 29.761 29.762 -0.581 0.000 1.412 95 H HN 0.249 nan 8.280 nan 0.000 0.562 96 Y N 0.398 120.763 120.300 0.109 0.000 2.501 96 Y HA 0.205 4.781 4.550 0.044 0.000 0.331 96 Y C -1.721 174.268 175.900 0.148 0.000 0.950 96 Y CA -2.390 55.786 58.100 0.126 0.000 1.120 96 Y CB 0.865 39.404 38.460 0.132 0.000 1.154 96 Y HN 0.044 nan 8.280 nan 0.000 0.630 97 P HA -0.214 nan 4.420 nan 0.000 0.215 97 P C 1.183 178.607 177.300 0.206 0.000 1.157 97 P CA 1.670 64.863 63.100 0.154 0.000 0.874 97 P CB 0.782 32.517 31.700 0.058 0.000 0.790 98 E N 0.059 120.364 120.200 0.175 0.000 2.072 98 E HA -0.165 4.211 4.350 0.043 0.000 0.191 98 E C 2.066 178.754 176.600 0.146 0.000 0.985 98 E CA 1.250 57.734 56.400 0.140 0.000 0.801 98 E CB -0.741 29.032 29.700 0.122 0.000 0.750 98 E HN 0.234 nan 8.360 nan 0.000 0.452 99 E N -0.366 119.986 120.200 0.252 0.000 2.038 99 E HA -0.152 4.224 4.350 0.043 0.000 0.195 99 E C 1.781 178.488 176.600 0.178 0.000 1.000 99 E CA 0.971 57.549 56.400 0.297 0.000 0.803 99 E CB -0.459 29.548 29.700 0.512 0.000 0.750 99 E HN 0.242 nan 8.360 nan 0.000 0.448 100 F N 0.952 121.022 119.950 0.200 0.000 2.091 100 F HA -0.257 4.296 4.527 0.044 0.000 0.299 100 F C 2.130 177.912 175.800 -0.029 0.000 1.103 100 F CA 1.658 59.750 58.000 0.153 0.000 1.228 100 F CB -0.477 38.619 39.000 0.161 0.000 0.984 100 F HN 0.041 nan 8.300 nan 0.000 0.477 101 A N 0.213 123.069 122.820 0.061 0.000 1.930 101 A HA -0.116 4.230 4.320 0.043 0.000 0.217 101 A C 2.256 179.710 177.584 -0.217 0.000 1.175 101 A CA 1.644 53.645 52.037 -0.060 0.000 0.627 101 A CB -1.136 17.885 19.000 0.034 0.000 0.815 101 A HN 0.476 nan 8.150 nan 0.000 0.443 102 L N -1.119 119.923 121.223 -0.301 0.000 2.131 102 L HA -0.162 4.204 4.340 0.043 0.000 0.210 102 L C 2.752 179.211 176.870 -0.686 0.000 1.092 102 L CA 1.562 56.138 54.840 -0.441 0.000 0.759 102 L CB -0.481 41.304 42.059 -0.457 0.000 0.903 102 L HN 0.450 nan 8.230 nan 0.000 0.435 103 R N 0.602 120.535 120.500 -0.946 0.000 2.066 103 R HA -0.192 4.174 4.340 0.043 0.000 0.232 103 R C 1.807 177.897 176.300 -0.350 0.000 1.131 103 R CA 2.047 57.719 56.100 -0.714 0.000 0.955 103 R CB -0.175 29.762 30.300 -0.604 0.000 0.851 103 R HN 0.269 nan 8.270 nan 0.000 0.432 104 D N 0.034 120.216 120.400 -0.363 0.000 2.158 104 D HA -0.231 4.435 4.640 0.043 0.000 0.197 104 D C 1.986 178.223 176.300 -0.105 0.000 0.995 104 D CA 1.904 55.775 54.000 -0.216 0.000 0.846 104 D CB 0.073 40.739 40.800 -0.223 0.000 0.941 104 D HN 0.444 nan 8.370 nan 0.000 0.456 105 Q N -0.338 119.390 119.800 -0.121 0.000 2.230 105 Q HA -0.037 4.329 4.340 0.043 0.000 0.202 105 Q C -0.024 175.965 176.000 -0.018 0.000 0.963 105 Q CA 1.201 56.968 55.803 -0.060 0.000 0.866 105 Q CB 0.296 28.997 28.738 -0.061 0.000 0.931 105 Q HN 0.025 nan 8.270 nan 0.000 0.452 106 D N -0.252 120.139 120.400 -0.015 0.000 2.586 106 D HA 0.149 4.815 4.640 0.043 0.000 0.254 106 D C -0.238 176.111 176.300 0.081 0.000 1.248 106 D CA -0.245 53.789 54.000 0.056 0.000 0.843 106 D CB 0.314 41.160 40.800 0.077 0.000 1.332 106 D HN 0.189 nan 8.370 nan 0.000 0.523 107 K N 1.203 121.644 120.400 0.068 0.000 2.280 107 K HA -0.187 4.159 4.320 0.043 0.000 0.202 107 K C 1.182 177.854 176.600 0.120 0.000 1.047 107 K CA 0.916 57.227 56.287 0.041 0.000 0.942 107 K CB 0.093 32.542 32.500 -0.085 0.000 0.739 107 K HN 0.352 nan 8.250 nan 0.000 0.457 108 Y N 0.695 121.003 120.300 0.014 0.000 2.243 108 Y HA -0.035 4.541 4.550 0.044 0.000 0.293 108 Y C 1.682 177.642 175.900 0.100 0.000 1.124 108 Y CA 1.401 59.528 58.100 0.046 0.000 1.159 108 Y CB 0.279 38.738 38.460 -0.000 0.000 1.008 108 Y HN -0.070 nan 8.280 nan 0.000 0.527 109 R N -1.692 118.856 120.500 0.079 0.000 2.265 109 R HA -0.013 4.353 4.340 0.043 0.000 0.194 109 R C -0.214 176.071 176.300 -0.025 0.000 0.931 109 R CA -0.113 55.981 56.100 -0.011 0.000 1.032 109 R CB -0.196 30.157 30.300 0.089 0.000 0.980 109 R HN 0.176 nan 8.270 nan 0.000 0.497 110 Y N 2.404 122.651 120.300 -0.088 0.000 2.511 110 Y HA 0.033 4.608 4.550 0.043 0.000 0.332 110 Y C -0.200 175.587 175.900 -0.189 0.000 1.177 110 Y CA -0.017 58.003 58.100 -0.133 0.000 1.422 110 Y CB 0.447 38.807 38.460 -0.167 0.000 1.271 110 Y HN -0.177 nan 8.280 nan 0.000 0.550 111 R N 5.285 125.040 120.500 -1.241 0.000 2.513 111 R HA 0.246 4.612 4.340 0.043 0.000 0.301 111 R C -1.441 174.213 176.300 -1.076 0.000 0.968 111 R CA -0.981 54.587 56.100 -0.885 0.000 0.872 111 R CB 1.270 31.296 30.300 -0.458 0.000 1.177 111 R HN 0.549 nan 8.270 nan 0.000 0.444 112 Y N 2.384 122.362 120.300 -0.536 0.000 2.357 112 Y HA 0.118 4.694 4.550 0.044 0.000 0.340 112 Y C -1.686 174.077 175.900 -0.229 0.000 1.260 112 Y CA -1.930 56.021 58.100 -0.248 0.000 1.425 112 Y CB 0.182 38.583 38.460 -0.098 0.000 1.326 112 Y HN 0.375 nan 8.280 nan 0.000 0.580 113 P HA -0.011 nan 4.420 nan 0.000 0.260 113 P C -0.577 176.691 177.300 -0.052 0.000 1.185 113 P CA 0.743 63.822 63.100 -0.034 0.000 0.763 113 P CB 0.149 31.820 31.700 -0.048 0.000 0.776 114 K N 0.312 120.680 120.400 -0.052 0.000 3.230 114 K HA -0.133 4.213 4.320 0.043 0.000 0.285 114 K C 0.751 177.318 176.600 -0.055 0.000 1.196 114 K CA 0.767 57.024 56.287 -0.050 0.000 0.838 114 K CB -1.931 30.544 32.500 -0.042 0.000 1.262 114 K HN 0.714 nan 8.250 nan 0.000 0.492 115 G N 0.248 109.009 108.800 -0.065 0.000 3.108 115 G HA2 0.605 4.591 3.960 0.043 0.000 0.268 115 G HA3 0.605 4.591 3.960 0.043 0.000 0.268 115 G C -1.019 173.812 174.900 -0.115 0.000 1.361 115 G CA -0.720 44.340 45.100 -0.066 0.000 1.047 115 G HN 0.119 nan 8.290 nan 0.000 0.540 116 E N -0.737 119.383 120.200 -0.133 0.000 2.235 116 E HA 0.538 4.914 4.350 0.043 0.000 0.265 116 E C -0.315 176.144 176.600 -0.234 0.000 0.940 116 E CA -0.708 55.590 56.400 -0.170 0.000 0.819 116 E CB 2.020 31.626 29.700 -0.156 0.000 1.206 116 E HN 0.538 nan 8.360 nan 0.000 0.409 117 S N -0.103 115.450 115.700 -0.246 0.000 2.747 117 S HA 0.247 4.743 4.470 0.043 0.000 0.300 117 S C 0.432 174.848 174.600 -0.306 0.000 1.121 117 S CA -0.578 57.459 58.200 -0.272 0.000 0.995 117 S CB 0.390 63.437 63.200 -0.255 0.000 1.113 117 S HN 0.554 nan 8.310 nan 0.000 0.547 118 Y N 0.427 120.510 120.300 -0.362 0.000 2.224 118 Y HA -0.045 4.530 4.550 0.042 0.000 0.289 118 Y C 2.695 178.275 175.900 -0.533 0.000 1.146 118 Y CA 1.907 59.783 58.100 -0.374 0.000 1.182 118 Y CB -0.235 38.034 38.460 -0.319 0.000 0.983 118 Y HN 0.904 nan 8.280 nan 0.000 0.524 119 E N 0.152 119.915 120.200 -0.729 0.000 2.085 119 E HA -0.235 4.141 4.350 0.043 0.000 0.194 119 E C 1.452 177.945 176.600 -0.177 0.000 0.994 119 E CA 1.604 57.682 56.400 -0.537 0.000 0.801 119 E CB 0.009 29.451 29.700 -0.430 0.000 0.743 119 E HN 0.439 nan 8.360 nan 0.000 0.453 120 D N 0.490 120.784 120.400 -0.177 0.000 2.117 120 D HA -0.166 4.500 4.640 0.043 0.000 0.197 120 D C 2.009 178.260 176.300 -0.081 0.000 0.987 120 D CA 0.585 54.519 54.000 -0.109 0.000 0.829 120 D CB -0.348 40.379 40.800 -0.122 0.000 0.961 120 D HN 0.186 nan 8.370 nan 0.000 0.460 121 L N 0.902 122.063 121.223 -0.105 0.000 2.042 121 L HA -0.143 4.223 4.340 0.043 0.000 0.210 121 L C 2.259 179.125 176.870 -0.006 0.000 1.076 121 L CA 1.274 56.074 54.840 -0.067 0.000 0.749 121 L CB -0.518 41.474 42.059 -0.111 0.000 0.893 121 L HN -0.133 nan 8.230 nan 0.000 0.432 122 V N -0.516 119.415 119.914 0.028 0.000 2.295 122 V HA -0.305 3.841 4.120 0.043 0.000 0.246 122 V C 2.651 178.766 176.094 0.035 0.000 1.049 122 V CA 1.982 64.327 62.300 0.075 0.000 1.024 122 V CB -0.672 31.253 31.823 0.169 0.000 0.648 122 V HN 0.579 nan 8.190 nan 0.000 0.447 123 Q N 0.240 120.053 119.800 0.021 0.000 2.050 123 Q HA -0.238 4.128 4.340 0.043 0.000 0.202 123 Q C 2.475 178.476 176.000 0.002 0.000 0.980 123 Q CA 2.076 57.886 55.803 0.011 0.000 0.840 123 Q CB -0.238 28.503 28.738 0.005 0.000 0.898 123 Q HN 0.628 nan 8.270 nan 0.000 0.424 124 R N 0.015 120.513 120.500 -0.003 0.000 2.127 124 R HA -0.086 4.280 4.340 0.043 0.000 0.238 124 R C 2.020 178.326 176.300 0.010 0.000 1.134 124 R CA 1.025 57.126 56.100 0.003 0.000 0.975 124 R CB -0.159 30.138 30.300 -0.004 0.000 0.865 124 R HN 0.251 nan 8.270 nan 0.000 0.447 125 L N 0.375 121.597 121.223 -0.003 0.000 2.591 125 L HA 0.068 4.434 4.340 0.043 0.000 0.228 125 L C 1.683 178.519 176.870 -0.056 0.000 1.133 125 L CA 0.232 55.058 54.840 -0.022 0.000 0.880 125 L CB -0.114 41.933 42.059 -0.019 0.000 1.033 125 L HN 0.280 nan 8.230 nan 0.000 0.450 126 E N 1.174 121.348 120.200 -0.043 0.000 2.049 126 E HA -0.220 4.156 4.350 0.043 0.000 0.198 126 E C -0.654 175.913 176.600 -0.055 0.000 1.007 126 E CA 1.528 57.888 56.400 -0.067 0.000 0.809 126 E CB -0.830 28.850 29.700 -0.033 0.000 0.749 126 E HN 0.452 nan 8.360 nan 0.000 0.450 127 P HA -0.074 nan 4.420 nan 0.000 0.226 127 P C 1.416 178.737 177.300 0.036 0.000 1.153 127 P CA 0.917 64.050 63.100 0.054 0.000 0.777 127 P CB 0.155 31.923 31.700 0.113 0.000 0.794 128 V N 0.302 120.166 119.914 -0.084 0.000 2.407 128 V HA -0.160 3.987 4.120 0.043 0.000 0.245 128 V C 2.691 178.716 176.094 -0.114 0.000 1.041 128 V CA 1.281 63.398 62.300 -0.305 0.000 1.040 128 V CB -0.824 30.788 31.823 -0.350 0.000 0.671 128 V HN -0.019 nan 8.190 nan 0.000 0.455 129 I N -0.626 119.861 120.570 -0.137 0.000 2.226 129 I HA -0.301 3.895 4.170 0.043 0.000 0.245 129 I C 2.538 178.584 176.117 -0.118 0.000 1.100 129 I CA 1.764 62.935 61.300 -0.216 0.000 1.374 129 I CB -0.319 37.326 38.000 -0.592 0.000 1.057 129 I HN 0.271 nan 8.210 nan 0.000 0.413 130 M N 0.041 119.590 119.600 -0.084 0.000 2.108 130 M HA -0.264 4.242 4.480 0.043 0.000 0.261 130 M C 2.286 178.644 176.300 0.097 0.000 1.066 130 M CA 1.890 57.191 55.300 0.002 0.000 1.107 130 M CB -0.378 32.232 32.600 0.017 0.000 1.356 130 M HN 0.142 nan 8.290 nan 0.000 0.406 131 E N 0.621 120.911 120.200 0.151 0.000 2.047 131 E HA -0.166 4.210 4.350 0.043 0.000 0.191 131 E C 1.719 178.517 176.600 0.329 0.000 0.987 131 E CA 1.011 57.579 56.400 0.280 0.000 0.799 131 E CB -0.203 29.727 29.700 0.383 0.000 0.752 131 E HN 0.214 nan 8.360 nan 0.000 0.449 132 L N 1.037 122.457 121.223 0.328 0.000 2.129 132 L HA -0.161 4.205 4.340 0.043 0.000 0.212 132 L C 2.066 179.064 176.870 0.213 0.000 1.087 132 L CA 1.853 56.834 54.840 0.234 0.000 0.757 132 L CB -0.568 41.660 42.059 0.281 0.000 0.896 132 L HN 0.180 nan 8.230 nan 0.000 0.434 133 E N 0.072 120.405 120.200 0.222 0.000 2.208 133 E HA -0.137 4.239 4.350 0.043 0.000 0.193 133 E C 1.546 178.238 176.600 0.153 0.000 0.988 133 E CA 0.586 57.116 56.400 0.215 0.000 0.828 133 E CB 0.030 29.838 29.700 0.180 0.000 0.763 133 E HN 0.558 nan 8.360 nan 0.000 0.478 134 R N -0.086 120.502 120.500 0.146 0.000 2.831 134 R HA 0.258 4.624 4.340 0.043 0.000 0.337 134 R C -0.151 176.223 176.300 0.122 0.000 1.200 134 R CA -0.371 55.803 56.100 0.123 0.000 1.088 134 R CB 0.318 30.690 30.300 0.120 0.000 1.397 134 R HN -0.083 nan 8.270 nan 0.000 0.581 135 Q N -0.012 119.849 119.800 0.102 0.000 2.683 135 Q HA 0.343 4.709 4.340 0.043 0.000 0.302 135 Q C -0.313 175.700 176.000 0.022 0.000 1.042 135 Q CA -0.818 55.029 55.803 0.074 0.000 0.773 135 Q CB 1.616 30.395 28.738 0.068 0.000 1.508 135 Q HN 0.074 nan 8.270 nan 0.000 0.459 136 E N 0.689 120.889 120.200 0.000 0.000 3.310 136 E HA 0.246 4.622 4.350 0.043 0.000 0.423 136 E C -0.188 176.381 176.600 -0.052 0.000 0.353 136 E CA -0.418 55.971 56.400 -0.017 0.000 2.521 136 E CB -0.221 29.477 29.700 -0.003 0.000 2.229 136 E HN 0.403 nan 8.360 nan 0.000 0.443 137 N N 1.019 119.697 118.700 -0.036 0.000 2.475 137 N HA 0.170 4.936 4.740 0.043 0.000 0.267 137 N C -0.612 174.854 175.510 -0.074 0.000 1.169 137 N CA 0.189 53.228 53.050 -0.019 0.000 0.947 137 N CB 1.000 39.507 38.487 0.032 0.000 1.061 137 N HN 0.009 nan 8.380 nan 0.000 0.466 138 V N 2.331 122.186 119.914 -0.098 0.000 2.925 138 V HA 0.394 4.540 4.120 0.043 0.000 0.311 138 V C -0.645 175.380 176.094 -0.115 0.000 1.104 138 V CA -0.951 61.196 62.300 -0.255 0.000 0.954 138 V CB 2.382 33.870 31.823 -0.559 0.000 1.022 138 V HN 0.402 nan 8.190 nan 0.000 0.427 139 L N 4.836 125.957 121.223 -0.171 0.000 2.319 139 L HA 0.739 5.105 4.340 0.043 0.000 0.281 139 L C -0.814 176.002 176.870 -0.090 0.000 1.005 139 L CA -0.094 54.711 54.840 -0.058 0.000 0.828 139 L CB 1.692 43.702 42.059 -0.082 0.000 1.227 139 L HN 0.442 nan 8.230 nan 0.000 0.415 140 V N 7.133 127.025 119.914 -0.037 0.000 2.311 140 V HA 0.407 4.553 4.120 0.043 0.000 0.275 140 V C 0.233 176.341 176.094 0.024 0.000 1.022 140 V CA -0.311 61.995 62.300 0.010 0.000 0.830 140 V CB 1.078 32.913 31.823 0.021 0.000 1.012 140 V HN 0.600 nan 8.190 nan 0.000 0.452 141 I N 6.049 126.627 120.570 0.013 0.000 2.287 141 I HA 0.385 4.581 4.170 0.043 0.000 0.290 141 I C 0.675 176.730 176.117 -0.102 0.000 1.069 141 I CA -0.127 61.155 61.300 -0.031 0.000 1.237 141 I CB 0.375 38.344 38.000 -0.052 0.000 1.418 141 I HN 0.842 nan 8.210 nan 0.000 0.481 142 C N 4.153 123.365 119.300 -0.147 0.000 4.337 142 C HA 0.646 5.132 4.460 0.043 0.000 0.261 142 C C 0.092 174.763 174.990 -0.531 0.000 4.123 142 C CA -0.552 58.274 59.018 -0.321 0.000 1.751 142 C CB 1.555 29.247 27.740 -0.080 0.000 4.928 142 C HN 0.608 nan 8.230 nan 0.000 0.515 143 H N -0.427 118.667 119.070 0.040 0.000 2.908 143 H HA 0.379 4.961 4.556 0.043 0.000 0.350 143 H C 0.374 175.730 175.328 0.047 0.000 1.217 143 H CA -0.119 55.950 56.048 0.035 0.000 1.168 143 H CB 1.468 31.244 29.762 0.023 0.000 1.891 143 H HN 0.768 nan 8.280 nan 0.000 0.566 144 Q N 0.839 120.749 119.800 0.184 0.000 2.061 144 Q HA -0.140 4.226 4.340 0.043 0.000 0.204 144 Q C 1.866 177.961 176.000 0.158 0.000 0.984 144 Q CA 2.109 57.995 55.803 0.138 0.000 0.846 144 Q CB -0.042 28.767 28.738 0.119 0.000 0.902 144 Q HN 0.719 nan 8.270 nan 0.000 0.421 145 A N -0.322 122.583 122.820 0.142 0.000 1.873 145 A HA -0.102 4.244 4.320 0.043 0.000 0.215 145 A C 2.217 179.895 177.584 0.157 0.000 1.186 145 A CA 1.391 53.514 52.037 0.144 0.000 0.616 145 A CB -0.703 18.232 19.000 -0.109 0.000 0.823 145 A HN 0.311 nan 8.150 nan 0.000 0.442 146 V N -0.206 119.783 119.914 0.125 0.000 2.343 146 V HA -0.316 3.830 4.120 0.043 0.000 0.247 146 V C 2.595 178.770 176.094 0.135 0.000 1.051 146 V CA 2.333 64.708 62.300 0.125 0.000 1.036 146 V CB -0.667 31.250 31.823 0.156 0.000 0.654 146 V HN 0.705 nan 8.190 nan 0.000 0.451 147 M N -0.538 119.144 119.600 0.137 0.000 2.159 147 M HA -0.180 4.326 4.480 0.043 0.000 0.263 147 M C 2.416 178.801 176.300 0.142 0.000 1.063 147 M CA 1.762 57.137 55.300 0.126 0.000 1.110 147 M CB -0.147 32.515 32.600 0.104 0.000 1.374 147 M HN 0.165 nan 8.290 nan 0.000 0.411 148 R N -0.892 119.704 120.500 0.159 0.000 2.092 148 R HA -0.125 4.241 4.340 0.043 0.000 0.231 148 R C 2.265 178.663 176.300 0.163 0.000 1.119 148 R CA 1.684 57.877 56.100 0.155 0.000 0.970 148 R CB -0.649 29.753 30.300 0.170 0.000 0.864 148 R HN 0.483 nan 8.270 nan 0.000 0.440 149 C N 0.606 120.023 119.300 0.195 0.000 2.453 149 C HA -0.041 4.445 4.460 0.043 0.000 0.277 149 C C 2.584 177.665 174.990 0.151 0.000 1.262 149 C CA 0.507 59.635 59.018 0.183 0.000 1.718 149 C CB -0.865 26.980 27.740 0.176 0.000 2.031 149 C HN 0.433 nan 8.230 nan 0.000 0.480 150 L N 0.156 121.469 121.223 0.151 0.000 2.017 150 L HA -0.163 4.203 4.340 0.043 0.000 0.208 150 L C 2.553 179.591 176.870 0.280 0.000 1.073 150 L CA 1.125 56.076 54.840 0.185 0.000 0.745 150 L CB -0.787 41.399 42.059 0.211 0.000 0.894 150 L HN 0.292 nan 8.230 nan 0.000 0.432 151 L N 0.163 121.531 121.223 0.241 0.000 2.083 151 L HA -0.151 4.215 4.340 0.043 0.000 0.209 151 L C 2.611 179.590 176.870 0.182 0.000 1.083 151 L CA 1.885 56.863 54.840 0.230 0.000 0.752 151 L CB -0.676 41.474 42.059 0.151 0.000 0.899 151 L HN 0.166 nan 8.230 nan 0.000 0.433 152 A N -1.466 121.439 122.820 0.141 0.000 1.902 152 A HA -0.282 4.064 4.320 0.043 0.000 0.217 152 A C 2.266 179.890 177.584 0.067 0.000 1.181 152 A CA 1.786 53.878 52.037 0.091 0.000 0.623 152 A CB -1.090 17.959 19.000 0.082 0.000 0.818 152 A HN 0.611 nan 8.150 nan 0.000 0.443 153 Y N -0.533 119.733 120.300 -0.056 0.000 2.089 153 Y HA -0.212 4.375 4.550 0.062 0.000 0.282 153 Y C 1.949 177.737 175.900 -0.187 0.000 1.139 153 Y CA 2.075 60.068 58.100 -0.178 0.000 1.123 153 Y CB -0.578 37.673 38.460 -0.348 0.000 0.980 153 Y HN 0.248 nan 8.280 nan 0.000 0.493 154 F N 0.169 120.149 119.950 0.049 0.000 2.216 154 F HA -0.164 4.364 4.527 0.001 0.000 0.300 154 F C 1.776 177.518 175.800 -0.097 0.000 1.085 154 F CA 1.277 59.247 58.000 -0.051 0.000 1.326 154 F CB -0.468 38.574 39.000 0.070 0.000 1.027 154 F HN 0.075 nan 8.300 nan 0.000 0.497 155 L N -0.569 120.714 121.223 0.100 0.000 2.700 155 L HA 0.140 4.506 4.340 0.043 0.000 0.234 155 L C -0.266 176.600 176.870 -0.007 0.000 1.156 155 L CA -0.101 54.767 54.840 0.046 0.000 0.946 155 L CB -0.655 41.441 42.059 0.060 0.000 1.216 155 L HN 0.027 nan 8.230 nan 0.000 0.493 156 D N 2.080 122.441 120.400 -0.066 0.000 3.038 156 D HA -0.160 4.506 4.640 0.043 0.000 0.229 156 D C -0.278 175.998 176.300 -0.041 0.000 1.182 156 D CA 0.800 54.754 54.000 -0.078 0.000 0.852 156 D CB 0.087 40.847 40.800 -0.065 0.000 0.932 156 D HN -0.004 nan 8.370 nan 0.000 0.406 157 K N 0.961 121.341 120.400 -0.032 0.000 2.259 157 K HA 0.565 4.911 4.320 0.043 0.000 0.249 157 K C 0.354 176.926 176.600 -0.046 0.000 0.942 157 K CA -0.746 55.526 56.287 -0.025 0.000 0.816 157 K CB 1.688 34.186 32.500 -0.003 0.000 1.155 157 K HN 0.310 nan 8.250 nan 0.000 0.428 158 S N -0.430 115.233 115.700 -0.060 0.000 2.614 158 S HA 0.031 4.527 4.470 0.043 0.000 0.265 158 S C 1.298 175.806 174.600 -0.153 0.000 1.303 158 S CA -0.055 58.086 58.200 -0.099 0.000 1.000 158 S CB 0.846 63.992 63.200 -0.089 0.000 0.935 158 S HN 0.588 nan 8.310 nan 0.000 0.551 159 S N -0.125 115.408 115.700 -0.279 0.000 2.469 159 S HA -0.131 4.365 4.470 0.043 0.000 0.238 159 S C 0.830 175.224 174.600 -0.344 0.000 0.998 159 S CA 0.957 58.825 58.200 -0.554 0.000 0.957 159 S CB -0.603 61.936 63.200 -1.103 0.000 0.764 159 S HN 0.742 nan 8.310 nan 0.000 0.514 160 D N 1.682 121.978 120.400 -0.173 0.000 2.194 160 D HA 0.002 4.668 4.640 0.043 0.000 0.204 160 D C 1.889 178.212 176.300 0.038 0.000 0.964 160 D CA 0.994 54.965 54.000 -0.048 0.000 0.846 160 D CB -0.153 40.616 40.800 -0.051 0.000 0.962 160 D HN 0.650 nan 8.370 nan 0.000 0.490 161 E N 0.759 120.957 120.200 -0.003 0.000 2.122 161 E HA -0.022 4.354 4.350 0.043 0.000 0.190 161 E C 2.262 178.892 176.600 0.050 0.000 0.977 161 E CA -0.139 56.288 56.400 0.045 0.000 0.820 161 E CB 0.066 29.768 29.700 0.004 0.000 0.770 161 E HN 0.103 nan 8.360 nan 0.000 0.462 162 L N 1.516 122.722 121.223 -0.028 0.000 2.011 162 L HA -0.216 4.150 4.340 0.043 0.000 0.225 162 L C -0.833 175.915 176.870 -0.202 0.000 1.084 162 L CA 2.045 56.847 54.840 -0.064 0.000 0.791 162 L CB -0.743 41.293 42.059 -0.038 0.000 0.898 162 L HN 0.112 nan 8.230 nan 0.000 0.440 163 P HA -0.131 nan 4.420 nan 0.000 0.228 163 P C 0.107 176.984 177.300 -0.705 0.000 1.151 163 P CA 1.425 64.002 63.100 -0.871 0.000 0.770 163 P CB -0.039 31.048 31.700 -1.021 0.000 0.786 164 Y N -2.213 118.012 120.300 -0.124 0.000 2.481 164 Y HA 0.238 4.813 4.550 0.042 0.000 0.247 164 Y C 0.987 176.872 175.900 -0.024 0.000 1.151 164 Y CA -0.609 57.457 58.100 -0.056 0.000 1.238 164 Y CB -0.301 38.125 38.460 -0.056 0.000 1.179 164 Y HN -0.209 nan 8.280 nan 0.000 0.524 165 L N 1.961 123.228 121.223 0.073 0.000 2.540 165 L HA -0.023 4.343 4.340 0.043 0.000 0.276 165 L C 0.678 177.587 176.870 0.066 0.000 1.212 165 L CA 0.123 55.003 54.840 0.066 0.000 0.893 165 L CB 0.461 42.553 42.059 0.055 0.000 1.138 165 L HN 0.126 nan 8.230 nan 0.000 0.491 166 K N 2.825 123.261 120.400 0.061 0.000 2.436 166 K HA 0.097 4.444 4.320 0.043 0.000 0.282 166 K C -0.855 175.777 176.600 0.054 0.000 1.044 166 K CA -0.088 56.230 56.287 0.053 0.000 1.028 166 K CB 0.226 32.749 32.500 0.038 0.000 0.919 166 K HN 0.641 nan 8.250 nan 0.000 0.474 167 C N 7.623 126.957 119.300 0.057 0.000 3.421 167 C HA 0.272 4.758 4.460 0.043 0.000 0.194 167 C C -2.298 172.721 174.990 0.048 0.000 1.418 167 C CA -1.341 57.712 59.018 0.059 0.000 1.226 167 C CB -0.135 27.651 27.740 0.076 0.000 1.875 167 C HN 0.802 nan 8.230 nan 0.000 0.561 168 P HA 0.248 nan 4.420 nan 0.000 0.273 168 P C -0.281 177.025 177.300 0.010 0.000 1.250 168 P CA 0.082 63.193 63.100 0.019 0.000 0.793 168 P CB 1.130 32.835 31.700 0.009 0.000 1.011 169 L N 0.281 121.483 121.223 -0.036 0.000 2.466 169 L HA 0.170 4.536 4.340 0.043 0.000 0.257 169 L C 1.299 178.145 176.870 -0.039 0.000 1.189 169 L CA -0.300 54.479 54.840 -0.101 0.000 0.813 169 L CB -0.613 41.301 42.059 -0.241 0.000 1.118 169 L HN 0.652 nan 8.230 nan 0.000 0.471 170 H N -1.222 117.581 119.070 -0.445 0.000 2.861 170 H HA -0.152 4.429 4.556 0.043 0.000 0.289 170 H C -0.574 174.692 175.328 -0.104 0.000 1.176 170 H CA 0.266 55.966 56.048 -0.580 0.000 1.146 170 H CB -1.494 28.064 29.762 -0.341 0.000 1.330 170 H HN 0.573 nan 8.280 nan 0.000 0.379 171 T N 1.245 115.858 114.554 0.098 0.000 2.840 171 T HA 0.438 4.814 4.350 0.043 0.000 0.287 171 T C 0.290 175.040 174.700 0.084 0.000 0.991 171 T CA -0.691 61.499 62.100 0.151 0.000 0.964 171 T CB 2.394 71.369 68.868 0.178 0.000 0.954 171 T HN 0.058 nan 8.240 nan 0.000 0.438 172 V N 4.911 124.839 119.914 0.023 0.000 2.439 172 V HA 0.439 4.585 4.120 0.043 0.000 0.282 172 V C -0.068 176.034 176.094 0.013 0.000 1.039 172 V CA -0.818 61.488 62.300 0.010 0.000 0.913 172 V CB 1.186 32.934 31.823 -0.126 0.000 0.983 172 V HN 0.734 nan 8.190 nan 0.000 0.460 173 L N 5.149 126.401 121.223 0.049 0.000 2.276 173 L HA 0.496 4.862 4.340 0.043 0.000 0.286 173 L C 0.218 177.080 176.870 -0.014 0.000 1.024 173 L CA -0.353 54.498 54.840 0.019 0.000 0.826 173 L CB 1.246 43.317 42.059 0.020 0.000 1.211 173 L HN 0.612 nan 8.230 nan 0.000 0.422 174 K N 5.699 126.069 120.400 -0.050 0.000 2.263 174 K HA 0.491 4.837 4.320 0.043 0.000 0.282 174 K C -1.066 175.387 176.600 -0.244 0.000 1.089 174 K CA -0.463 55.688 56.287 -0.227 0.000 0.907 174 K CB 0.536 32.954 32.500 -0.137 0.000 1.148 174 K HN 0.557 nan 8.250 nan 0.000 0.470 175 L N 3.803 124.831 121.223 -0.324 0.000 2.307 175 L HA 0.368 4.734 4.340 0.043 0.000 0.284 175 L C -0.272 176.403 176.870 -0.325 0.000 1.023 175 L CA -0.822 53.845 54.840 -0.288 0.000 0.810 175 L CB 1.903 43.756 42.059 -0.343 0.000 1.231 175 L HN 0.564 nan 8.230 nan 0.000 0.423 176 T N 3.481 117.894 114.554 -0.235 0.000 2.963 176 T HA 0.311 4.687 4.350 0.043 0.000 0.343 176 T C -2.510 172.094 174.700 -0.159 0.000 1.146 176 T CA -1.249 60.730 62.100 -0.201 0.000 1.016 176 T CB 1.064 69.839 68.868 -0.155 0.000 1.046 176 T HN 0.347 nan 8.240 nan 0.000 0.496 177 P HA 0.283 nan 4.420 nan 0.000 0.276 177 P C -0.057 177.208 177.300 -0.059 0.000 1.230 177 P CA -0.237 62.819 63.100 -0.073 0.000 0.776 177 P CB 1.187 32.878 31.700 -0.015 0.000 0.888 178 V N 0.096 119.970 119.914 -0.066 0.000 3.528 178 V HA 0.722 4.868 4.120 0.043 0.000 0.301 178 V C 1.752 177.816 176.094 -0.050 0.000 1.332 178 V CA -0.002 62.251 62.300 -0.079 0.000 1.004 178 V CB 0.009 31.746 31.823 -0.145 0.000 1.222 178 V HN 0.385 nan 8.190 nan 0.000 0.478 179 A N -0.087 122.700 122.820 -0.055 0.000 1.873 179 A HA 0.051 4.397 4.320 0.043 0.000 0.218 179 A C 0.920 178.567 177.584 0.105 0.000 1.193 179 A CA 2.602 54.660 52.037 0.034 0.000 0.629 179 A CB -0.862 18.186 19.000 0.081 0.000 0.826 179 A HN 1.730 nan 8.150 nan 0.000 0.447 180 Y N -4.706 115.595 120.300 0.002 0.000 2.504 180 Y HA 0.558 5.118 4.550 0.017 0.000 0.344 180 Y C 0.329 176.224 175.900 -0.009 0.000 1.023 180 Y CA -1.152 56.944 58.100 -0.007 0.000 1.020 180 Y CB 0.420 38.873 38.460 -0.012 0.000 1.282 180 Y HN 1.280 nan 8.280 nan 0.000 0.454 181 G N 0.218 109.050 108.800 0.053 0.000 2.593 181 G HA2 -0.041 3.945 3.960 0.043 0.000 0.237 181 G HA3 -0.041 3.945 3.960 0.043 0.000 0.237 181 G C -1.056 173.808 174.900 -0.059 0.000 1.312 181 G CA -0.400 44.686 45.100 -0.022 0.000 0.896 181 G HN 1.691 nan 8.290 nan 0.000 0.574 182 C N -0.175 119.085 119.300 -0.067 0.000 3.113 182 C HA 0.680 5.166 4.460 0.043 0.000 0.376 182 C C 0.323 175.266 174.990 -0.078 0.000 1.077 182 C CA -0.699 58.285 59.018 -0.057 0.000 1.253 182 C CB 1.014 28.768 27.740 0.023 0.000 1.637 182 C HN 0.976 nan 8.230 nan 0.000 0.535 183 R N 2.475 122.915 120.500 -0.101 0.000 2.531 183 R HA 0.731 5.097 4.340 0.043 0.000 0.273 183 R C -0.956 175.294 176.300 -0.083 0.000 1.070 183 R CA -0.372 55.675 56.100 -0.089 0.000 1.112 183 R CB 1.079 31.321 30.300 -0.095 0.000 1.049 183 R HN 0.525 nan 8.270 nan 0.000 0.508 184 V N 1.154 121.033 119.914 -0.059 0.000 2.760 184 V HA 0.337 4.483 4.120 0.043 0.000 0.309 184 V C -0.703 175.371 176.094 -0.034 0.000 1.077 184 V CA -0.791 61.480 62.300 -0.049 0.000 0.910 184 V CB 1.968 33.777 31.823 -0.024 0.000 1.008 184 V HN 0.769 nan 8.190 nan 0.000 0.424 185 E N 1.534 121.716 120.200 -0.031 0.000 2.263 185 E HA 0.522 4.898 4.350 0.043 0.000 0.268 185 E C -1.329 175.273 176.600 0.004 0.000 0.884 185 E CA -0.262 56.135 56.400 -0.004 0.000 0.766 185 E CB 2.054 31.759 29.700 0.009 0.000 1.196 185 E HN 0.645 nan 8.360 nan 0.000 0.416 186 S N 4.290 119.996 115.700 0.011 0.000 2.422 186 S HA 0.497 4.993 4.470 0.043 0.000 0.308 186 S C -0.838 173.769 174.600 0.012 0.000 1.097 186 S CA -0.519 57.690 58.200 0.014 0.000 1.099 186 S CB 0.074 63.287 63.200 0.022 0.000 0.976 186 S HN 0.387 nan 8.310 nan 0.000 0.471 187 I N 5.661 126.211 120.570 -0.034 0.000 2.382 187 I HA 0.333 4.529 4.170 0.043 0.000 0.286 187 I C -0.745 175.347 176.117 -0.043 0.000 1.002 187 I CA -0.584 60.660 61.300 -0.095 0.000 1.135 187 I CB 1.256 39.032 38.000 -0.373 0.000 1.288 187 I HN 0.593 nan 8.210 nan 0.000 0.448 188 Y N 6.994 127.251 120.300 -0.072 0.000 2.326 188 Y HA 0.586 5.161 4.550 0.042 0.000 0.337 188 Y C -0.722 175.180 175.900 0.003 0.000 1.023 188 Y CA -0.829 57.262 58.100 -0.016 0.000 1.143 188 Y CB 0.911 39.376 38.460 0.008 0.000 1.183 188 Y HN 0.386 nan 8.280 nan 0.000 0.485 189 L N 7.000 127.872 121.223 -0.585 0.000 2.287 189 L HA 0.281 4.647 4.340 0.043 0.000 0.280 189 L C -0.234 176.251 176.870 -0.642 0.000 1.055 189 L CA -0.504 54.083 54.840 -0.423 0.000 0.863 189 L CB 0.392 42.357 42.059 -0.157 0.000 1.245 189 L HN 0.675 nan 8.230 nan 0.000 0.432 190 N N 3.110 121.502 118.700 -0.513 0.000 2.427 190 N HA 0.340 5.106 4.740 0.043 0.000 0.269 190 N C -0.503 174.987 175.510 -0.032 0.000 1.235 190 N CA -0.233 52.690 53.050 -0.212 0.000 0.934 190 N CB 0.666 39.198 38.487 0.076 0.000 1.121 190 N HN 0.428 nan 8.380 nan 0.000 0.480 191 V N 0.000 119.953 119.914 0.065 0.000 2.409 191 V HA 0.000 4.146 4.120 0.043 0.000 0.244 191 V CA 0.000 62.359 62.300 0.098 0.000 1.235 191 V CB 0.000 31.860 31.823 0.062 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556