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 1bou_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARVTTGITSS HIPALGAAIQ TGTSDNDYWG PVFKGYQPIR DWIKQPGNMP DATA SEQUENCE DVVILVYNDH ASAFDMNIIP TFAIGCAETF KPADEGWGPR PVPDVKGHPD DATA SEQUENCE LAWHIAQSLI LDEFDMTIMN QMDVDHGCTV PLSMIFGEPE EWPCKVIPFP DATA SEQUENCE VNVVTYPPPS GKRCFALGDS IRAAVESFPE DLNVHVWGTG GMSHQLQGPR DATA SEQUENCE AGLINKEFDL NFIDKLISDP EELSKMPHIQ YLRESGSEGV ELVMWLIMRG DATA SEQUENCE ALPEKVRDLY TFYHIPASNT ALGAMILQPE ETAGTPLEPR KVMSGHSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.074 0.000 1.274 2 A CA 0.000 52.111 52.037 0.124 0.000 0.836 2 A CB 0.000 19.061 19.000 0.101 0.000 0.831 3 R N 0.208 120.744 120.500 0.059 0.000 2.533 3 R HA 0.514 4.853 4.340 -0.001 0.000 0.288 3 R C -1.469 174.863 176.300 0.054 0.000 1.039 3 R CA -0.380 55.752 56.100 0.053 0.000 0.909 3 R CB 1.950 32.284 30.300 0.057 0.000 1.195 3 R HN 0.103 nan 8.270 nan 0.000 0.438 4 V N 4.030 123.969 119.914 0.041 0.000 2.284 4 V HA 0.083 4.202 4.120 -0.001 0.000 0.260 4 V C 1.740 177.860 176.094 0.044 0.000 1.084 4 V CA 0.064 62.388 62.300 0.039 0.000 0.894 4 V CB 0.748 32.573 31.823 0.003 0.000 1.119 4 V HN 0.921 nan 8.190 nan 0.000 0.484 5 T N 0.438 115.042 114.554 0.083 0.000 2.857 5 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 5 T C 0.879 175.593 174.700 0.023 0.000 1.048 5 T CA 1.182 63.332 62.100 0.083 0.000 1.139 5 T CB 0.226 69.193 68.868 0.164 0.000 0.874 5 T HN 0.670 nan 8.240 nan 0.000 0.455 6 T N -0.954 113.538 114.554 -0.103 0.000 2.868 6 T HA 0.610 4.959 4.350 -0.001 0.000 0.306 6 T C -0.907 173.675 174.700 -0.197 0.000 1.224 6 T CA -0.335 61.655 62.100 -0.182 0.000 1.012 6 T CB 1.609 70.364 68.868 -0.187 0.000 1.221 6 T HN 0.497 nan 8.240 nan 0.000 0.499 7 G N 2.169 110.889 108.800 -0.134 0.000 2.470 7 G HA2 0.721 4.680 3.960 -0.001 0.000 0.320 7 G HA3 0.721 4.680 3.960 -0.001 0.000 0.320 7 G C -1.168 173.642 174.900 -0.149 0.000 1.245 7 G CA -0.703 44.349 45.100 -0.080 0.000 0.935 7 G HN 0.870 nan 8.290 nan 0.000 0.476 8 I N 1.339 121.827 120.570 -0.137 0.000 2.647 8 I HA 0.523 4.692 4.170 -0.001 0.000 0.295 8 I C 0.134 175.992 176.117 -0.431 0.000 1.078 8 I CA -0.804 60.270 61.300 -0.377 0.000 1.048 8 I CB 2.980 40.561 38.000 -0.699 0.000 1.239 8 I HN 0.615 nan 8.210 nan 0.000 0.421 9 T N 1.369 115.590 114.554 -0.554 0.000 2.908 9 T HA 0.811 5.160 4.350 -0.001 0.000 0.290 9 T C -0.616 173.785 174.700 -0.498 0.000 1.034 9 T CA -0.703 60.954 62.100 -0.738 0.000 1.010 9 T CB 2.042 69.956 68.868 -1.591 0.000 1.068 9 T HN 0.674 nan 8.240 nan 0.000 0.481 10 S N 0.765 116.302 115.700 -0.273 0.000 2.587 10 S HA 0.595 5.064 4.470 -0.001 0.000 0.269 10 S C -0.650 174.044 174.600 0.156 0.000 1.154 10 S CA -0.504 57.692 58.200 -0.006 0.000 0.824 10 S CB 1.388 64.586 63.200 -0.003 0.000 1.118 10 S HN 1.223 nan 8.310 nan 0.000 0.462 11 S N 0.387 116.225 115.700 0.230 0.000 2.614 11 S HA 0.421 4.890 4.470 -0.001 0.000 0.265 11 S C 0.367 175.067 174.600 0.166 0.000 1.303 11 S CA 0.324 58.622 58.200 0.163 0.000 1.000 11 S CB 0.023 63.325 63.200 0.169 0.000 0.935 11 S HN 1.032 nan 8.310 nan 0.000 0.551 12 H N 2.299 121.470 119.070 0.169 0.000 2.985 12 H HA 0.319 4.874 4.556 -0.001 0.000 0.246 12 H C 0.183 175.630 175.328 0.198 0.000 1.181 12 H CA -0.633 55.506 56.048 0.152 0.000 0.972 12 H CB -0.673 29.200 29.762 0.186 0.000 2.016 12 H HN 0.609 nan 8.280 nan 0.000 0.672 13 I N -0.267 120.495 120.570 0.320 0.000 2.752 13 I HA 0.117 4.287 4.170 -0.001 0.000 0.287 13 I C -1.435 174.692 176.117 0.017 0.000 1.188 13 I CA -1.851 59.562 61.300 0.188 0.000 1.427 13 I CB 0.660 38.718 38.000 0.096 0.000 1.365 13 I HN -0.135 nan 8.210 nan 0.000 0.585 14 P HA -0.189 nan 4.420 nan 0.000 0.218 14 P C 1.418 178.595 177.300 -0.205 0.000 1.149 14 P CA 1.827 64.731 63.100 -0.326 0.000 0.817 14 P CB 0.031 31.390 31.700 -0.568 0.000 0.785 15 A N 0.275 123.026 122.820 -0.115 0.000 1.948 15 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 15 A C 2.370 179.748 177.584 -0.343 0.000 1.177 15 A CA 1.490 53.478 52.037 -0.081 0.000 0.636 15 A CB -1.657 17.478 19.000 0.226 0.000 0.815 15 A HN 0.160 nan 8.150 nan 0.000 0.449 16 L N -0.982 120.039 121.223 -0.337 0.000 2.093 16 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 16 L C 2.796 179.496 176.870 -0.284 0.000 1.085 16 L CA 1.027 55.586 54.840 -0.470 0.000 0.755 16 L CB -0.685 41.160 42.059 -0.357 0.000 0.904 16 L HN 0.490 nan 8.230 nan 0.000 0.435 17 G N -0.628 108.049 108.800 -0.206 0.000 2.408 17 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 17 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 17 G C 1.748 176.529 174.900 -0.199 0.000 1.150 17 G CA 0.700 45.713 45.100 -0.145 0.000 0.776 17 G HN 0.446 nan 8.290 nan 0.000 0.542 18 A N 1.038 123.693 122.820 -0.274 0.000 1.968 18 A HA 0.408 4.728 4.320 -0.001 0.000 0.217 18 A C 2.762 180.173 177.584 -0.288 0.000 1.169 18 A CA 1.857 53.708 52.037 -0.310 0.000 0.638 18 A CB -0.606 18.182 19.000 -0.355 0.000 0.812 18 A HN 0.640 nan 8.150 nan 0.000 0.446 19 A N 0.478 123.063 122.820 -0.392 0.000 1.858 19 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 19 A C 2.099 179.482 177.584 -0.335 0.000 1.190 19 A CA 1.570 53.318 52.037 -0.482 0.000 0.617 19 A CB -0.684 17.709 19.000 -1.012 0.000 0.827 19 A HN 0.490 nan 8.150 nan 0.000 0.443 20 I N -0.766 119.654 120.570 -0.250 0.000 2.151 20 I HA -0.359 3.810 4.170 -0.001 0.000 0.243 20 I C 2.883 178.906 176.117 -0.157 0.000 1.080 20 I CA 1.913 63.099 61.300 -0.189 0.000 1.339 20 I CB -0.623 37.344 38.000 -0.055 0.000 1.039 20 I HN 0.480 nan 8.210 nan 0.000 0.409 21 Q N 0.233 119.945 119.800 -0.147 0.000 2.061 21 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 21 Q C 1.862 177.791 176.000 -0.118 0.000 0.984 21 Q CA 2.295 58.024 55.803 -0.125 0.000 0.846 21 Q CB -0.136 28.514 28.738 -0.146 0.000 0.902 21 Q HN 0.618 nan 8.270 nan 0.000 0.421 22 T N -2.794 111.679 114.554 -0.136 0.000 3.317 22 T HA 0.245 4.594 4.350 -0.001 0.000 0.250 22 T C 1.050 175.695 174.700 -0.092 0.000 1.106 22 T CA 0.251 62.291 62.100 -0.101 0.000 0.986 22 T CB -0.021 68.792 68.868 -0.092 0.000 1.010 22 T HN 0.446 nan 8.240 nan 0.000 0.560 23 G N 2.248 110.977 108.800 -0.119 0.000 2.361 23 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.294 23 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.294 23 G C 0.711 175.546 174.900 -0.108 0.000 1.004 23 G CA 0.796 45.823 45.100 -0.121 0.000 0.870 23 G HN 0.950 nan 8.290 nan 0.000 0.510 24 T N -2.878 111.608 114.554 -0.114 0.000 3.092 24 T HA 0.349 4.698 4.350 -0.001 0.000 0.258 24 T C 2.223 176.908 174.700 -0.024 0.000 1.031 24 T CA 1.013 63.103 62.100 -0.017 0.000 0.925 24 T CB 0.146 69.062 68.868 0.080 0.000 1.036 24 T HN 0.876 nan 8.240 nan 0.000 0.544 25 S N 2.173 117.693 115.700 -0.301 0.000 2.500 25 S HA -0.110 4.359 4.470 -0.001 0.000 0.239 25 S C 1.144 175.545 174.600 -0.332 0.000 0.989 25 S CA 0.955 58.755 58.200 -0.667 0.000 0.951 25 S CB -0.517 61.819 63.200 -1.441 0.000 0.759 25 S HN 0.796 nan 8.310 nan 0.000 0.523 26 D N 0.908 121.234 120.400 -0.124 0.000 2.433 26 D HA 0.080 4.719 4.640 -0.001 0.000 0.211 26 D C 0.452 176.791 176.300 0.064 0.000 1.114 26 D CA -0.518 53.467 54.000 -0.024 0.000 0.837 26 D CB -0.887 39.884 40.800 -0.049 0.000 0.984 26 D HN 0.749 nan 8.370 nan 0.000 0.505 27 N N 0.474 119.246 118.700 0.120 0.000 2.235 27 N HA -0.084 4.655 4.740 -0.001 0.000 0.231 27 N C 0.230 175.825 175.510 0.141 0.000 1.330 27 N CA -0.401 52.728 53.050 0.131 0.000 0.898 27 N CB 0.737 39.322 38.487 0.164 0.000 1.151 27 N HN -0.300 nan 8.380 nan 0.000 0.472 28 D N -1.080 119.387 120.400 0.112 0.000 2.178 28 D HA -0.181 4.459 4.640 -0.001 0.000 0.201 28 D C 1.334 177.689 176.300 0.092 0.000 0.980 28 D CA 1.298 55.354 54.000 0.093 0.000 0.842 28 D CB -0.310 40.532 40.800 0.070 0.000 0.948 28 D HN 0.580 nan 8.370 nan 0.000 0.472 29 Y N -0.650 119.616 120.300 -0.056 0.000 2.176 29 Y HA -0.120 4.429 4.550 -0.001 0.000 0.291 29 Y C 2.004 177.782 175.900 -0.202 0.000 1.122 29 Y CA 1.365 59.339 58.100 -0.210 0.000 1.128 29 Y CB -0.431 37.779 38.460 -0.417 0.000 1.005 29 Y HN -0.088 nan 8.280 nan 0.000 0.509 30 W N -0.115 121.340 121.300 0.259 0.000 2.576 30 W HA 0.104 4.763 4.660 -0.001 0.000 0.270 30 W C 2.556 179.214 176.519 0.231 0.000 1.255 30 W CA 0.722 58.216 57.345 0.249 0.000 1.314 30 W CB -0.664 29.003 29.460 0.345 0.000 1.101 30 W HN 0.182 nan 8.180 nan 0.000 0.595 31 G N 1.812 110.812 108.800 0.334 0.000 2.529 31 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 31 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 31 G C -0.770 174.260 174.900 0.217 0.000 1.177 31 G CA 1.392 46.632 45.100 0.233 0.000 0.773 31 G HN 0.141 nan 8.290 nan 0.000 0.573 32 P HA -0.042 nan 4.420 nan 0.000 0.216 32 P C 2.117 179.499 177.300 0.137 0.000 1.150 32 P CA 0.948 64.132 63.100 0.140 0.000 0.837 32 P CB -0.143 31.654 31.700 0.161 0.000 0.786 33 V N -1.276 118.681 119.914 0.071 0.000 2.261 33 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 33 V C 2.168 178.348 176.094 0.144 0.000 1.047 33 V CA 1.830 64.208 62.300 0.130 0.000 1.015 33 V CB -1.517 30.382 31.823 0.126 0.000 0.642 33 V HN -0.034 nan 8.190 nan 0.000 0.446 34 F N 0.308 120.330 119.950 0.120 0.000 2.365 34 F HA -0.074 4.452 4.527 -0.001 0.000 0.300 34 F C 2.371 178.178 175.800 0.012 0.000 1.090 34 F CA 1.526 59.563 58.000 0.061 0.000 1.408 34 F CB -0.382 38.635 39.000 0.028 0.000 1.060 34 F HN 0.034 nan 8.300 nan 0.000 0.534 35 K N 0.328 120.811 120.400 0.138 0.000 2.097 35 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 35 K C 2.406 178.906 176.600 -0.167 0.000 1.050 35 K CA 1.207 57.506 56.287 0.020 0.000 0.938 35 K CB -0.635 31.889 32.500 0.040 0.000 0.718 35 K HN 0.338 nan 8.250 nan 0.000 0.442 36 G N -0.599 107.904 108.800 -0.495 0.000 2.448 36 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 36 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 36 G C 0.984 175.476 174.900 -0.681 0.000 1.127 36 G CA 0.589 44.957 45.100 -1.220 0.000 0.766 36 G HN 0.310 nan 8.290 nan 0.000 0.552 37 Y N -0.574 119.480 120.300 -0.410 0.000 2.523 37 Y HA 0.110 4.660 4.550 -0.001 0.000 0.279 37 Y C 2.780 178.587 175.900 -0.156 0.000 1.139 37 Y CA 0.503 58.477 58.100 -0.211 0.000 1.296 37 Y CB 0.206 38.556 38.460 -0.184 0.000 1.045 37 Y HN 0.111 nan 8.280 nan 0.000 0.538 38 Q N 1.103 120.897 119.800 -0.010 0.000 2.045 38 Q HA -0.159 4.180 4.340 -0.001 0.000 0.206 38 Q C -0.765 175.183 176.000 -0.086 0.000 0.991 38 Q CA 2.112 57.906 55.803 -0.015 0.000 0.851 38 Q CB -1.493 27.234 28.738 -0.018 0.000 0.911 38 Q HN 0.221 nan 8.270 nan 0.000 0.418 39 P HA -0.132 nan 4.420 nan 0.000 0.216 39 P C 0.972 178.121 177.300 -0.252 0.000 1.150 39 P CA 1.317 64.207 63.100 -0.349 0.000 0.837 39 P CB -0.136 31.087 31.700 -0.796 0.000 0.786 40 I N -1.124 119.299 120.570 -0.245 0.000 2.233 40 I HA -0.183 3.987 4.170 -0.001 0.000 0.243 40 I C 2.538 178.727 176.117 0.119 0.000 1.093 40 I CA 1.271 62.541 61.300 -0.051 0.000 1.380 40 I CB -0.503 37.447 38.000 -0.083 0.000 1.067 40 I HN -0.184 nan 8.210 nan 0.000 0.413 41 R N 1.015 121.562 120.500 0.077 0.000 2.091 41 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 41 R C 1.937 178.314 176.300 0.129 0.000 1.136 41 R CA 1.891 58.061 56.100 0.116 0.000 0.959 41 R CB -0.302 30.061 30.300 0.105 0.000 0.856 41 R HN 0.407 nan 8.270 nan 0.000 0.437 42 D N -0.829 119.627 120.400 0.094 0.000 2.103 42 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 42 D C 1.494 177.861 176.300 0.111 0.000 0.978 42 D CA 0.885 54.933 54.000 0.081 0.000 0.829 42 D CB -0.507 40.319 40.800 0.044 0.000 0.981 42 D HN 0.271 nan 8.370 nan 0.000 0.464 43 W N 1.997 123.278 121.300 -0.032 0.000 2.311 43 W HA -0.196 4.463 4.660 -0.001 0.000 0.326 43 W C 2.271 178.821 176.519 0.053 0.000 1.239 43 W CA 1.388 58.728 57.345 -0.010 0.000 1.258 43 W CB -0.770 28.663 29.460 -0.046 0.000 1.165 43 W HN -0.069 nan 8.180 nan 0.000 0.466 44 I N 1.689 122.341 120.570 0.137 0.000 2.264 44 I HA -0.364 3.806 4.170 -0.001 0.000 0.248 44 I C 2.623 178.689 176.117 -0.086 0.000 1.111 44 I CA 2.430 63.675 61.300 -0.092 0.000 1.382 44 I CB -0.579 37.637 38.000 0.359 0.000 1.060 44 I HN 0.196 nan 8.210 nan 0.000 0.418 45 K N 0.453 120.867 120.400 0.023 0.000 2.365 45 K HA -0.106 4.214 4.320 -0.001 0.000 0.199 45 K C 0.959 177.525 176.600 -0.056 0.000 1.045 45 K CA 0.253 56.556 56.287 0.027 0.000 0.962 45 K CB -0.227 32.319 32.500 0.078 0.000 0.759 45 K HN 0.383 nan 8.250 nan 0.000 0.469 46 Q N 2.318 122.042 119.800 -0.128 0.000 2.479 46 Q HA 0.045 4.384 4.340 -0.001 0.000 0.267 46 Q C -2.190 173.724 176.000 -0.143 0.000 1.071 46 Q CA -1.575 54.147 55.803 -0.135 0.000 0.935 46 Q CB 0.372 28.997 28.738 -0.187 0.000 1.295 46 Q HN 0.206 nan 8.270 nan 0.000 0.476 47 P HA -0.053 nan 4.420 nan 0.000 0.266 47 P C 0.167 177.410 177.300 -0.095 0.000 1.215 47 P CA 0.999 64.053 63.100 -0.077 0.000 0.763 47 P CB 0.418 32.089 31.700 -0.048 0.000 0.806 48 G N 3.902 112.649 108.800 -0.089 0.000 2.176 48 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 48 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 48 G C 0.926 175.752 174.900 -0.124 0.000 0.979 48 G CA -0.027 45.026 45.100 -0.079 0.000 0.641 48 G HN 0.485 nan 8.290 nan 0.000 0.530 49 N N -0.753 117.805 118.700 -0.237 0.000 2.414 49 N HA 0.220 4.959 4.740 -0.001 0.000 0.177 49 N C 1.032 176.389 175.510 -0.255 0.000 1.062 49 N CA 0.415 53.206 53.050 -0.432 0.000 0.890 49 N CB -0.019 37.874 38.487 -0.990 0.000 1.070 49 N HN 0.525 nan 8.380 nan 0.000 0.454 50 M N 3.705 123.208 119.600 -0.161 0.000 2.303 50 M HA 0.158 4.638 4.480 -0.001 0.000 0.350 50 M C -2.387 173.839 176.300 -0.123 0.000 1.518 50 M CA -1.679 53.569 55.300 -0.086 0.000 1.070 50 M CB 0.485 33.047 32.600 -0.064 0.000 1.910 50 M HN -0.052 nan 8.290 nan 0.000 0.458 51 P HA 0.160 nan 4.420 nan 0.000 0.276 51 P C -0.682 176.524 177.300 -0.157 0.000 1.252 51 P CA -0.153 62.776 63.100 -0.285 0.000 0.802 51 P CB 0.824 32.081 31.700 -0.738 0.000 1.035 52 D N -0.523 119.818 120.400 -0.097 0.000 2.162 52 D HA 0.048 4.687 4.640 -0.001 0.000 0.205 52 D C 0.426 176.680 176.300 -0.077 0.000 0.964 52 D CA 1.351 55.314 54.000 -0.061 0.000 0.847 52 D CB 0.350 41.136 40.800 -0.023 0.000 0.988 52 D HN 0.130 nan 8.370 nan 0.000 0.480 53 V N 0.764 120.609 119.914 -0.116 0.000 2.925 53 V HA 0.409 4.528 4.120 -0.001 0.000 0.311 53 V C -0.288 175.697 176.094 -0.182 0.000 1.104 53 V CA -0.901 61.315 62.300 -0.140 0.000 0.954 53 V CB 2.982 34.691 31.823 -0.190 0.000 1.022 53 V HN -0.272 nan 8.190 nan 0.000 0.427 54 V N 4.160 123.927 119.914 -0.244 0.000 2.443 54 V HA 0.481 4.600 4.120 -0.001 0.000 0.293 54 V C -0.344 175.569 176.094 -0.300 0.000 1.021 54 V CA -0.318 61.746 62.300 -0.394 0.000 0.848 54 V CB 1.747 33.101 31.823 -0.781 0.000 0.998 54 V HN 0.714 nan 8.190 nan 0.000 0.424 55 I N 5.821 126.261 120.570 -0.216 0.000 2.281 55 I HA 0.286 4.456 4.170 -0.001 0.000 0.293 55 I C -0.094 175.957 176.117 -0.110 0.000 1.085 55 I CA -0.025 61.202 61.300 -0.123 0.000 1.257 55 I CB 0.841 38.774 38.000 -0.112 0.000 1.430 55 I HN 0.432 nan 8.210 nan 0.000 0.489 56 L N 8.182 129.365 121.223 -0.066 0.000 2.268 56 L HA 0.359 4.698 4.340 -0.001 0.000 0.289 56 L C -0.399 176.623 176.870 0.253 0.000 1.064 56 L CA -0.520 54.344 54.840 0.040 0.000 0.824 56 L CB 0.767 42.786 42.059 -0.066 0.000 1.202 56 L HN 0.285 nan 8.230 nan 0.000 0.433 57 V N 6.514 126.577 119.914 0.249 0.000 2.432 57 V HA 0.313 4.433 4.120 -0.001 0.000 0.271 57 V C -0.337 176.023 176.094 0.442 0.000 1.046 57 V CA -0.138 62.337 62.300 0.293 0.000 0.945 57 V CB 0.344 32.239 31.823 0.121 0.000 0.992 57 V HN 0.728 nan 8.190 nan 0.000 0.471 58 Y N 3.334 123.763 120.300 0.216 0.000 2.725 58 Y HA 0.664 5.213 4.550 -0.001 0.000 0.333 58 Y C -0.838 175.151 175.900 0.149 0.000 1.242 58 Y CA -1.584 56.656 58.100 0.235 0.000 1.059 58 Y CB 1.580 40.139 38.460 0.165 0.000 1.306 58 Y HN 0.529 nan 8.280 nan 0.000 0.454 59 N N 0.857 119.539 118.700 -0.028 0.000 2.392 59 N HA 0.212 4.951 4.740 -0.001 0.000 0.283 59 N C -1.624 173.618 175.510 -0.445 0.000 1.003 59 N CA -0.460 52.418 53.050 -0.286 0.000 0.892 59 N CB 1.893 40.276 38.487 -0.173 0.000 1.193 59 N HN 0.893 nan 8.380 nan 0.000 0.487 60 D N 0.491 120.681 120.400 -0.350 0.000 2.458 60 D HA -0.014 4.625 4.640 -0.001 0.000 0.243 60 D C -0.535 175.655 176.300 -0.184 0.000 1.146 60 D CA 0.231 54.162 54.000 -0.114 0.000 0.877 60 D CB 0.383 41.229 40.800 0.077 0.000 1.176 60 D HN 0.510 nan 8.370 nan 0.000 0.461 61 H N 3.282 122.383 119.070 0.052 0.000 2.557 61 H HA 0.464 5.020 4.556 -0.001 0.000 0.236 61 H C 0.421 175.815 175.328 0.110 0.000 1.676 61 H CA 0.261 56.368 56.048 0.097 0.000 1.197 61 H CB -0.071 29.777 29.762 0.143 0.000 1.604 61 H HN 0.586 nan 8.280 nan 0.000 0.509 62 A N 0.194 123.106 122.820 0.153 0.000 2.667 62 A HA -0.247 4.072 4.320 -0.001 0.000 0.298 62 A C 0.994 178.649 177.584 0.119 0.000 1.483 62 A CA 1.077 53.195 52.037 0.135 0.000 0.738 62 A CB -1.926 17.151 19.000 0.129 0.000 1.067 62 A HN 0.567 nan 8.150 nan 0.000 0.451 63 S N -0.869 114.882 115.700 0.085 0.000 3.393 63 S HA 0.501 4.970 4.470 -0.001 0.000 0.209 63 S C 2.179 176.749 174.600 -0.051 0.000 0.897 63 S CA 0.806 59.035 58.200 0.048 0.000 0.825 63 S CB -0.288 62.958 63.200 0.076 0.000 0.898 63 S HN 1.724 nan 8.310 nan 0.000 0.615 64 A N 0.738 123.440 122.820 -0.197 0.000 2.014 64 A HA 0.314 4.633 4.320 -0.001 0.000 0.218 64 A C -0.035 177.199 177.584 -0.583 0.000 1.163 64 A CA 1.005 52.766 52.037 -0.460 0.000 0.652 64 A CB -0.311 18.240 19.000 -0.748 0.000 0.808 64 A HN 0.380 nan 8.150 nan 0.000 0.449 65 F N 0.299 120.257 119.950 0.013 0.000 2.507 65 F HA 0.474 5.000 4.527 -0.001 0.000 0.325 65 F C 0.048 175.852 175.800 0.006 0.000 1.116 65 F CA -2.019 55.979 58.000 -0.003 0.000 0.930 65 F CB 1.489 40.468 39.000 -0.034 0.000 1.146 65 F HN 0.232 nan 8.300 nan 0.000 0.447 66 D N 1.255 121.767 120.400 0.186 0.000 2.538 66 D HA 0.248 4.887 4.640 -0.001 0.000 0.262 66 D C 1.077 177.434 176.300 0.095 0.000 1.186 66 D CA -0.395 53.672 54.000 0.113 0.000 1.090 66 D CB 0.400 41.246 40.800 0.077 0.000 1.187 66 D HN 0.270 nan 8.370 nan 0.000 0.614 67 M N -0.254 119.383 119.600 0.062 0.000 2.562 67 M HA 0.040 4.519 4.480 -0.001 0.000 0.257 67 M C 0.754 177.073 176.300 0.031 0.000 1.099 67 M CA 0.566 55.891 55.300 0.041 0.000 1.099 67 M CB -0.835 31.785 32.600 0.033 0.000 1.427 67 M HN 0.335 nan 8.290 nan 0.000 0.489 68 N N 0.626 119.351 118.700 0.042 0.000 2.416 68 N HA 0.167 4.907 4.740 -0.001 0.000 0.177 68 N C 0.282 175.807 175.510 0.025 0.000 1.036 68 N CA 0.650 53.719 53.050 0.032 0.000 0.901 68 N CB 0.925 39.435 38.487 0.039 0.000 0.976 68 N HN 0.332 nan 8.380 nan 0.000 0.444 69 I N 1.239 121.831 120.570 0.037 0.000 2.529 69 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 69 I C -1.041 175.021 176.117 -0.092 0.000 1.088 69 I CA -0.333 60.964 61.300 -0.004 0.000 1.062 69 I CB 2.055 40.091 38.000 0.059 0.000 1.218 69 I HN -0.257 nan 8.210 nan 0.000 0.442 70 I N 7.728 128.196 120.570 -0.169 0.000 2.502 70 I HA 0.340 4.509 4.170 -0.001 0.000 0.276 70 I C -2.215 173.691 176.117 -0.352 0.000 1.057 70 I CA -1.495 59.645 61.300 -0.267 0.000 1.163 70 I CB 0.985 38.890 38.000 -0.158 0.000 1.288 70 I HN 0.316 nan 8.210 nan 0.000 0.479 71 P HA 0.334 nan 4.420 nan 0.000 0.288 71 P C 0.383 177.430 177.300 -0.423 0.000 1.267 71 P CA -0.325 62.497 63.100 -0.463 0.000 0.815 71 P CB 1.964 33.322 31.700 -0.570 0.000 0.989 72 T N 1.008 115.346 114.554 -0.359 0.000 2.770 72 T HA 0.095 4.445 4.350 -0.001 0.000 0.258 72 T C 0.224 174.578 174.700 -0.577 0.000 1.039 72 T CA 1.275 63.070 62.100 -0.509 0.000 1.143 72 T CB -0.359 68.170 68.868 -0.565 0.000 0.866 72 T HN 0.385 nan 8.240 nan 0.000 0.428 73 F N 0.350 120.224 119.950 -0.127 0.000 2.539 73 F HA 0.663 5.189 4.527 -0.001 0.000 0.318 73 F C -0.091 175.533 175.800 -0.293 0.000 1.135 73 F CA -1.302 56.614 58.000 -0.141 0.000 0.915 73 F CB 1.666 40.667 39.000 0.001 0.000 1.176 73 F HN 0.041 nan 8.300 nan 0.000 0.440 74 A N 3.844 126.511 122.820 -0.256 0.000 2.423 74 A HA 0.907 5.226 4.320 -0.001 0.000 0.304 74 A C -1.706 175.468 177.584 -0.683 0.000 1.104 74 A CA -0.819 51.020 52.037 -0.331 0.000 0.757 74 A CB 1.957 20.882 19.000 -0.125 0.000 1.313 74 A HN 0.828 nan 8.150 nan 0.000 0.423 75 I N 0.900 121.177 120.570 -0.489 0.000 2.548 75 I HA 0.576 4.745 4.170 -0.001 0.000 0.287 75 I C 0.233 176.212 176.117 -0.231 0.000 1.103 75 I CA -0.443 60.558 61.300 -0.497 0.000 1.049 75 I CB 1.628 39.349 38.000 -0.466 0.000 1.232 75 I HN 0.778 nan 8.210 nan 0.000 0.429 76 G N 6.058 114.781 108.800 -0.128 0.000 2.396 76 G HA2 0.262 4.222 3.960 -0.001 0.000 0.292 76 G HA3 0.262 4.222 3.960 -0.001 0.000 0.292 76 G C 0.255 175.266 174.900 0.186 0.000 1.106 76 G CA -0.359 44.792 45.100 0.085 0.000 1.055 76 G HN 0.844 nan 8.290 nan 0.000 0.424 77 C N 2.952 122.257 119.300 0.009 0.000 2.780 77 C HA 0.534 4.994 4.460 -0.001 0.000 0.287 77 C C 1.808 176.823 174.990 0.043 0.000 1.288 77 C CA -0.378 58.564 59.018 -0.127 0.000 1.713 77 C CB -1.664 25.587 27.740 -0.816 0.000 1.955 77 C HN 0.870 nan 8.230 nan 0.000 0.613 78 A N 0.719 123.573 122.820 0.056 0.000 2.332 78 A HA 0.267 4.586 4.320 -0.001 0.000 0.258 78 A C 1.288 178.689 177.584 -0.306 0.000 1.087 78 A CA -0.081 51.815 52.037 -0.234 0.000 0.802 78 A CB 0.275 18.909 19.000 -0.611 0.000 1.042 78 A HN 0.553 nan 8.150 nan 0.000 0.489 79 E N -0.263 119.791 120.200 -0.243 0.000 2.158 79 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 79 E C -0.241 176.213 176.600 -0.243 0.000 0.982 79 E CA 1.235 57.542 56.400 -0.156 0.000 0.823 79 E CB 0.220 29.867 29.700 -0.088 0.000 0.766 79 E HN 0.703 nan 8.360 nan 0.000 0.468 80 T N -0.613 113.670 114.554 -0.451 0.000 2.909 80 T HA 0.485 4.835 4.350 -0.001 0.000 0.299 80 T C -1.256 173.046 174.700 -0.664 0.000 1.073 80 T CA -0.608 61.273 62.100 -0.365 0.000 0.999 80 T CB 1.178 69.958 68.868 -0.146 0.000 1.098 80 T HN -0.039 nan 8.240 nan 0.000 0.477 81 F N 1.358 121.329 119.950 0.036 0.000 2.547 81 F HA 0.629 5.156 4.527 -0.001 0.000 0.316 81 F C 0.121 175.946 175.800 0.040 0.000 1.121 81 F CA -1.181 56.835 58.000 0.027 0.000 0.911 81 F CB 1.732 40.741 39.000 0.015 0.000 1.179 81 F HN 0.136 nan 8.300 nan 0.000 0.443 82 K N 3.580 124.088 120.400 0.180 0.000 2.143 82 K HA 0.489 4.808 4.320 -0.001 0.000 0.272 82 K C -2.666 174.010 176.600 0.126 0.000 1.001 82 K CA -2.170 54.193 56.287 0.128 0.000 0.915 82 K CB 0.784 33.331 32.500 0.077 0.000 1.047 82 K HN 0.125 nan 8.250 nan 0.000 0.458 83 P HA 0.065 nan 4.420 nan 0.000 0.268 83 P C -1.126 176.225 177.300 0.085 0.000 1.205 83 P CA -0.198 62.964 63.100 0.102 0.000 0.771 83 P CB 0.902 32.671 31.700 0.115 0.000 0.858 84 A N 2.347 125.214 122.820 0.078 0.000 2.322 84 A HA 0.279 4.599 4.320 -0.001 0.000 0.269 84 A C 0.104 177.744 177.584 0.094 0.000 1.094 84 A CA -0.195 51.888 52.037 0.076 0.000 0.807 84 A CB 0.012 19.053 19.000 0.069 0.000 1.047 84 A HN 0.471 nan 8.150 nan 0.000 0.487 85 D N 0.832 121.284 120.400 0.087 0.000 2.347 85 D HA 0.210 4.849 4.640 -0.001 0.000 0.235 85 D C 0.109 176.475 176.300 0.110 0.000 1.149 85 D CA -0.044 54.016 54.000 0.100 0.000 0.850 85 D CB 0.642 41.487 40.800 0.075 0.000 1.061 85 D HN 0.553 nan 8.370 nan 0.000 0.487 86 E N 2.214 122.509 120.200 0.158 0.000 2.496 86 E HA 0.332 4.682 4.350 -0.001 0.000 0.200 86 E C 1.008 177.685 176.600 0.129 0.000 1.016 86 E CA -0.187 56.312 56.400 0.165 0.000 0.962 86 E CB 0.827 30.661 29.700 0.223 0.000 1.071 86 E HN 0.694 nan 8.360 nan 0.000 0.457 87 G N 0.809 109.649 108.800 0.067 0.000 2.380 87 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.197 87 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.197 87 G C 0.382 175.161 174.900 -0.201 0.000 1.001 87 G CA -0.440 44.593 45.100 -0.111 0.000 0.668 87 G HN 0.326 nan 8.290 nan 0.000 0.483 88 W N 1.255 122.564 121.300 0.014 0.000 3.103 88 W HA 0.558 5.217 4.660 -0.001 0.000 0.325 88 W C 1.351 177.877 176.519 0.012 0.000 1.170 88 W CA 0.894 58.245 57.345 0.009 0.000 1.712 88 W CB 0.870 30.333 29.460 0.004 0.000 1.068 88 W HN 1.182 nan 8.180 nan 0.000 0.592 89 G N 0.214 109.144 108.800 0.217 0.000 2.570 89 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.686 89 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.686 89 G C -2.947 172.036 174.900 0.138 0.000 1.257 89 G CA -1.661 43.523 45.100 0.140 0.000 0.846 89 G HN -0.304 nan 8.290 nan 0.000 0.627 90 P HA 0.168 nan 4.420 nan 0.000 0.265 90 P C 0.355 177.707 177.300 0.085 0.000 1.187 90 P CA -0.081 63.073 63.100 0.090 0.000 0.766 90 P CB 0.411 32.154 31.700 0.071 0.000 0.820 91 R N 4.484 125.035 120.500 0.085 0.000 2.522 91 R HA 0.050 4.389 4.340 -0.001 0.000 0.284 91 R C -1.756 174.583 176.300 0.064 0.000 1.032 91 R CA -0.971 55.169 56.100 0.066 0.000 1.049 91 R CB -0.063 30.285 30.300 0.079 0.000 0.956 91 R HN 0.390 nan 8.270 nan 0.000 0.422 92 P HA 0.049 nan 4.420 nan 0.000 0.226 92 P C -0.571 176.744 177.300 0.025 0.000 1.783 92 P CA 0.012 63.126 63.100 0.024 0.000 0.980 92 P CB -0.034 31.668 31.700 0.003 0.000 1.967 93 V N -1.251 118.703 119.914 0.067 0.000 2.914 93 V HA 0.695 4.814 4.120 -0.001 0.000 0.314 93 V C -2.558 173.559 176.094 0.038 0.000 1.084 93 V CA -3.146 59.202 62.300 0.080 0.000 0.963 93 V CB 1.657 33.682 31.823 0.335 0.000 1.025 93 V HN -0.040 nan 8.190 nan 0.000 0.432 94 P HA 0.133 nan 4.420 nan 0.000 0.269 94 P C -0.639 176.733 177.300 0.120 0.000 1.211 94 P CA 0.095 63.076 63.100 -0.199 0.000 0.781 94 P CB 0.349 31.679 31.700 -0.618 0.000 0.877 95 D N -0.172 120.293 120.400 0.108 0.000 2.399 95 D HA 0.105 4.744 4.640 -0.001 0.000 0.241 95 D C -0.134 176.378 176.300 0.354 0.000 1.133 95 D CA 0.028 54.149 54.000 0.202 0.000 0.890 95 D CB 0.398 41.264 40.800 0.110 0.000 1.201 95 D HN -0.042 nan 8.370 nan 0.000 0.432 96 V N 3.792 123.923 119.914 0.362 0.000 2.432 96 V HA 0.102 4.221 4.120 -0.001 0.000 0.271 96 V C 0.572 176.867 176.094 0.336 0.000 1.046 96 V CA -0.340 62.178 62.300 0.364 0.000 0.945 96 V CB 0.815 32.778 31.823 0.234 0.000 0.992 96 V HN 0.246 nan 8.190 nan 0.000 0.471 97 K N 3.955 124.515 120.400 0.267 0.000 2.211 97 K HA 0.542 4.861 4.320 -0.001 0.000 0.275 97 K C 0.400 177.126 176.600 0.209 0.000 1.024 97 K CA -0.069 56.325 56.287 0.178 0.000 0.887 97 K CB 1.977 34.545 32.500 0.113 0.000 1.084 97 K HN 0.814 nan 8.250 nan 0.000 0.463 98 G N 0.745 109.684 108.800 0.232 0.000 2.568 98 G HA2 0.149 4.109 3.960 -0.001 0.000 0.293 98 G HA3 0.149 4.109 3.960 -0.001 0.000 0.293 98 G C -0.849 174.162 174.900 0.184 0.000 1.347 98 G CA -0.109 45.169 45.100 0.298 0.000 1.039 98 G HN 0.632 nan 8.290 nan 0.000 0.523 99 H N 0.324 119.454 119.070 0.100 0.000 2.569 99 H HA 0.315 4.870 4.556 -0.001 0.000 0.247 99 H C -1.922 173.460 175.328 0.089 0.000 1.346 99 H CA -1.505 54.577 56.048 0.056 0.000 1.502 99 H CB 1.930 31.683 29.762 -0.014 0.000 1.512 99 H HN 0.083 nan 8.280 nan 0.000 0.502 100 P HA -0.169 nan 4.420 nan 0.000 0.217 100 P C 1.256 178.822 177.300 0.443 0.000 1.151 100 P CA 1.150 64.441 63.100 0.318 0.000 0.849 100 P CB 0.642 32.504 31.700 0.271 0.000 0.787 101 D N -0.864 119.760 120.400 0.374 0.000 2.078 101 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 101 D C 1.889 178.434 176.300 0.407 0.000 0.990 101 D CA 1.107 55.377 54.000 0.451 0.000 0.827 101 D CB -0.818 40.295 40.800 0.522 0.000 0.975 101 D HN 0.055 nan 8.370 nan 0.000 0.451 102 L N 0.937 122.245 121.223 0.143 0.000 2.093 102 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 102 L C 2.122 178.983 176.870 -0.014 0.000 1.085 102 L CA 1.597 56.175 54.840 -0.437 0.000 0.755 102 L CB -0.786 40.705 42.059 -0.947 0.000 0.904 102 L HN -0.050 nan 8.230 nan 0.000 0.435 103 A N -0.952 121.931 122.820 0.106 0.000 1.865 103 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 103 A C 2.106 179.735 177.584 0.075 0.000 1.191 103 A CA 2.035 54.113 52.037 0.067 0.000 0.623 103 A CB -1.460 17.571 19.000 0.051 0.000 0.826 103 A HN 0.651 nan 8.150 nan 0.000 0.444 104 W N -1.280 120.099 121.300 0.131 0.000 2.425 104 W HA -0.093 4.566 4.660 -0.001 0.000 0.277 104 W C 2.288 178.894 176.519 0.145 0.000 1.231 104 W CA 1.419 58.839 57.345 0.126 0.000 1.248 104 W CB -0.287 29.252 29.460 0.131 0.000 1.117 104 W HN 0.700 nan 8.180 nan 0.000 0.568 105 H N -0.121 119.145 119.070 0.327 0.000 2.326 105 H HA -0.143 4.412 4.556 -0.001 0.000 0.301 105 H C 1.994 177.427 175.328 0.175 0.000 1.081 105 H CA 2.512 58.722 56.048 0.270 0.000 1.334 105 H CB -0.383 29.579 29.762 0.333 0.000 1.385 105 H HN 0.057 nan 8.280 nan 0.000 0.504 106 I N 0.266 120.897 120.570 0.101 0.000 2.226 106 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 106 I C 2.728 178.848 176.117 0.005 0.000 1.100 106 I CA 0.965 62.276 61.300 0.018 0.000 1.374 106 I CB -0.480 37.552 38.000 0.053 0.000 1.057 106 I HN 0.451 nan 8.210 nan 0.000 0.413 107 A N 0.297 123.130 122.820 0.022 0.000 1.865 107 A HA -0.304 4.015 4.320 -0.001 0.000 0.217 107 A C 2.254 179.866 177.584 0.046 0.000 1.191 107 A CA 1.907 53.942 52.037 -0.003 0.000 0.623 107 A CB -0.749 18.190 19.000 -0.101 0.000 0.826 107 A HN 0.470 nan 8.150 nan 0.000 0.444 108 Q N -0.546 119.306 119.800 0.086 0.000 2.084 108 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 108 Q C 2.509 178.521 176.000 0.020 0.000 0.978 108 Q CA 1.715 57.567 55.803 0.082 0.000 0.844 108 Q CB -0.194 28.607 28.738 0.105 0.000 0.898 108 Q HN 0.650 nan 8.270 nan 0.000 0.426 109 S N 0.784 116.448 115.700 -0.060 0.000 2.356 109 S HA -0.096 4.374 4.470 -0.001 0.000 0.223 109 S C 1.920 176.542 174.600 0.036 0.000 1.032 109 S CA 0.883 59.049 58.200 -0.057 0.000 1.005 109 S CB -0.207 62.905 63.200 -0.146 0.000 0.867 109 S HN 0.267 nan 8.310 nan 0.000 0.449 110 L N 0.881 122.137 121.223 0.054 0.000 2.046 110 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 110 L C 2.160 179.168 176.870 0.231 0.000 1.077 110 L CA 1.167 56.096 54.840 0.149 0.000 0.747 110 L CB -0.511 41.587 42.059 0.065 0.000 0.896 110 L HN 0.315 nan 8.230 nan 0.000 0.432 111 I N -0.527 120.128 120.570 0.141 0.000 2.315 111 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 111 I C 2.310 178.481 176.117 0.089 0.000 1.117 111 I CA 1.131 62.505 61.300 0.123 0.000 1.404 111 I CB -0.121 37.934 38.000 0.093 0.000 1.071 111 I HN 0.226 nan 8.210 nan 0.000 0.419 112 L N 0.018 121.287 121.223 0.075 0.000 2.201 112 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 112 L C 1.460 178.359 176.870 0.049 0.000 1.105 112 L CA 0.909 55.780 54.840 0.051 0.000 0.775 112 L CB -0.421 41.663 42.059 0.041 0.000 0.913 112 L HN 0.193 nan 8.230 nan 0.000 0.440 113 D N 0.564 121.017 120.400 0.088 0.000 2.325 113 D HA -0.020 4.620 4.640 -0.001 0.000 0.234 113 D C 0.092 176.381 176.300 -0.018 0.000 1.122 113 D CA 0.098 54.152 54.000 0.089 0.000 0.850 113 D CB 0.062 40.983 40.800 0.202 0.000 0.921 113 D HN 0.211 nan 8.370 nan 0.000 0.513 114 E N -0.760 119.419 120.200 -0.036 0.000 2.442 114 E HA -0.237 4.112 4.350 -0.001 0.000 0.256 114 E C -0.781 175.625 176.600 -0.323 0.000 1.095 114 E CA 0.213 56.521 56.400 -0.153 0.000 0.747 114 E CB -1.656 27.925 29.700 -0.198 0.000 1.310 114 E HN 0.252 nan 8.360 nan 0.000 0.396 115 F N 0.495 120.471 119.950 0.043 0.000 2.482 115 F HA 0.228 4.754 4.527 -0.001 0.000 0.331 115 F C 0.740 176.589 175.800 0.081 0.000 1.115 115 F CA -1.083 56.963 58.000 0.076 0.000 0.955 115 F CB 1.129 40.157 39.000 0.047 0.000 1.136 115 F HN -0.169 nan 8.300 nan 0.000 0.452 116 D N 4.799 125.353 120.400 0.257 0.000 2.688 116 D HA 0.074 4.714 4.640 -0.001 0.000 0.228 116 D C 0.535 176.929 176.300 0.158 0.000 1.116 116 D CA 0.063 54.157 54.000 0.156 0.000 1.023 116 D CB 0.058 40.915 40.800 0.095 0.000 1.100 116 D HN 0.209 nan 8.370 nan 0.000 0.487 117 M N 0.486 120.179 119.600 0.155 0.000 2.252 117 M HA 0.034 4.514 4.480 -0.001 0.000 0.321 117 M C 0.678 176.983 176.300 0.008 0.000 1.070 117 M CA 0.645 55.993 55.300 0.080 0.000 1.143 117 M CB 0.192 32.812 32.600 0.035 0.000 1.498 117 M HN -0.082 nan 8.290 nan 0.000 0.445 118 T N 3.804 118.327 114.554 -0.051 0.000 2.815 118 T HA 0.591 4.940 4.350 -0.001 0.000 0.289 118 T C 0.036 174.673 174.700 -0.106 0.000 1.000 118 T CA -0.466 61.593 62.100 -0.069 0.000 0.958 118 T CB 0.571 69.379 68.868 -0.099 0.000 0.944 118 T HN 0.402 nan 8.240 nan 0.000 0.442 119 I N 4.413 124.922 120.570 -0.101 0.000 2.371 119 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 119 I C 0.190 176.244 176.117 -0.105 0.000 1.028 119 I CA -0.288 60.906 61.300 -0.178 0.000 1.345 119 I CB 0.738 38.580 38.000 -0.263 0.000 1.407 119 I HN 0.301 nan 8.210 nan 0.000 0.501 120 M N 5.945 125.486 119.600 -0.098 0.000 2.149 120 M HA 0.284 4.763 4.480 -0.001 0.000 0.342 120 M C 0.067 176.371 176.300 0.007 0.000 1.068 120 M CA 0.020 55.326 55.300 0.010 0.000 0.991 120 M CB 0.784 33.432 32.600 0.081 0.000 1.596 120 M HN 0.480 nan 8.290 nan 0.000 0.439 121 N N 1.530 120.250 118.700 0.034 0.000 2.187 121 N HA 0.120 4.859 4.740 -0.001 0.000 0.212 121 N C -0.463 175.062 175.510 0.026 0.000 1.152 121 N CA -0.035 53.041 53.050 0.043 0.000 0.872 121 N CB 0.915 39.462 38.487 0.100 0.000 1.025 121 N HN 0.618 nan 8.380 nan 0.000 0.514 122 Q N 1.612 121.443 119.800 0.051 0.000 2.429 122 Q HA 0.335 4.674 4.340 -0.001 0.000 0.247 122 Q C -1.963 174.079 176.000 0.071 0.000 0.915 122 Q CA -0.618 55.202 55.803 0.029 0.000 0.971 122 Q CB 0.964 29.711 28.738 0.014 0.000 1.468 122 Q HN 0.181 nan 8.270 nan 0.000 0.439 123 M N 1.260 120.938 119.600 0.130 0.000 2.449 123 M HA 0.527 5.006 4.480 -0.001 0.000 0.291 123 M C -1.962 174.440 176.300 0.169 0.000 1.148 123 M CA -0.884 54.470 55.300 0.091 0.000 0.925 123 M CB 1.869 34.491 32.600 0.035 0.000 1.767 123 M HN 0.280 nan 8.290 nan 0.000 0.503 124 D N 2.778 123.210 120.400 0.054 0.000 2.264 124 D HA 0.535 5.174 4.640 -0.001 0.000 0.249 124 D C -0.360 175.971 176.300 0.052 0.000 1.070 124 D CA -0.158 53.889 54.000 0.079 0.000 0.912 124 D CB 2.212 43.036 40.800 0.039 0.000 1.193 124 D HN 0.621 nan 8.370 nan 0.000 0.427 125 V N -0.588 119.361 119.914 0.057 0.000 2.370 125 V HA 0.413 4.533 4.120 -0.001 0.000 0.283 125 V C 0.016 176.090 176.094 -0.033 0.000 1.023 125 V CA -0.988 61.297 62.300 -0.026 0.000 0.857 125 V CB 1.247 32.987 31.823 -0.137 0.000 0.985 125 V HN 0.429 nan 8.190 nan 0.000 0.443 126 D N 3.296 123.683 120.400 -0.021 0.000 2.425 126 D HA 0.085 4.725 4.640 -0.001 0.000 0.274 126 D C 1.520 177.752 176.300 -0.115 0.000 1.242 126 D CA 0.396 54.393 54.000 -0.005 0.000 1.060 126 D CB 0.026 40.866 40.800 0.067 0.000 1.112 126 D HN 0.742 nan 8.370 nan 0.000 0.561 127 H N -1.584 117.448 119.070 -0.062 0.000 2.460 127 H HA -0.073 4.483 4.556 -0.001 0.000 0.297 127 H C 1.741 176.942 175.328 -0.212 0.000 1.103 127 H CA 1.506 57.479 56.048 -0.124 0.000 1.292 127 H CB -0.933 28.752 29.762 -0.127 0.000 1.376 127 H HN 0.543 nan 8.280 nan 0.000 0.531 128 G N 0.461 108.799 108.800 -0.770 0.000 2.462 128 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.220 128 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.220 128 G C 1.972 176.532 174.900 -0.566 0.000 1.121 128 G CA 0.947 45.588 45.100 -0.766 0.000 0.758 128 G HN 0.613 nan 8.290 nan 0.000 0.559 129 C N 0.177 118.996 119.300 -0.801 0.000 2.525 129 C HA 0.180 4.639 4.460 -0.001 0.000 0.291 129 C C 3.264 178.021 174.990 -0.389 0.000 1.351 129 C CA 1.940 60.475 59.018 -0.805 0.000 1.771 129 C CB -0.522 26.532 27.740 -1.145 0.000 2.177 129 C HN 0.475 nan 8.230 nan 0.000 0.510 130 T N -1.447 112.944 114.554 -0.270 0.000 3.035 130 T HA -0.000 4.349 4.350 -0.001 0.000 0.259 130 T C 1.664 176.308 174.700 -0.094 0.000 1.078 130 T CA 1.438 63.433 62.100 -0.175 0.000 1.132 130 T CB -0.551 68.306 68.868 -0.018 0.000 0.900 130 T HN 0.279 nan 8.240 nan 0.000 0.480 131 V N 3.037 122.929 119.914 -0.037 0.000 2.295 131 V HA -0.049 4.071 4.120 -0.001 0.000 0.246 131 V C -0.212 175.862 176.094 -0.034 0.000 1.049 131 V CA 1.881 64.179 62.300 -0.004 0.000 1.024 131 V CB -1.313 30.540 31.823 0.049 0.000 0.648 131 V HN 0.392 nan 8.190 nan 0.000 0.447 132 P HA -0.142 nan 4.420 nan 0.000 0.216 132 P C 1.920 179.217 177.300 -0.004 0.000 1.150 132 P CA 1.415 64.527 63.100 0.019 0.000 0.837 132 P CB -0.049 31.751 31.700 0.166 0.000 0.786 133 L N -1.037 120.150 121.223 -0.060 0.000 2.017 133 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 133 L C 2.354 179.199 176.870 -0.042 0.000 1.073 133 L CA 1.698 56.412 54.840 -0.209 0.000 0.745 133 L CB -1.067 40.417 42.059 -0.959 0.000 0.894 133 L HN -0.001 nan 8.230 nan 0.000 0.432 134 S N -0.707 115.026 115.700 0.055 0.000 2.399 134 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 134 S C 1.952 176.609 174.600 0.095 0.000 1.022 134 S CA 1.135 59.492 58.200 0.263 0.000 0.983 134 S CB -0.095 63.231 63.200 0.211 0.000 0.803 134 S HN 0.283 nan 8.310 nan 0.000 0.480 135 M N 0.248 119.788 119.600 -0.100 0.000 2.254 135 M HA 0.150 4.630 4.480 -0.001 0.000 0.265 135 M C 1.752 177.949 176.300 -0.171 0.000 1.066 135 M CA 1.261 56.373 55.300 -0.314 0.000 1.123 135 M CB -0.894 31.287 32.600 -0.699 0.000 1.388 135 M HN 0.294 nan 8.290 nan 0.000 0.425 136 I N -2.090 118.376 120.570 -0.173 0.000 3.526 136 I HA -0.071 4.098 4.170 -0.001 0.000 0.294 136 I C 1.171 177.178 176.117 -0.183 0.000 1.229 136 I CA 0.495 61.642 61.300 -0.255 0.000 1.408 136 I CB 0.190 37.828 38.000 -0.602 0.000 1.127 136 I HN 0.040 nan 8.210 nan 0.000 0.439 137 F N 0.210 120.317 119.950 0.263 0.000 2.682 137 F HA 0.423 4.950 4.527 -0.001 0.000 0.308 137 F C 1.650 177.619 175.800 0.281 0.000 1.093 137 F CA 0.056 58.242 58.000 0.309 0.000 1.244 137 F CB 0.317 39.588 39.000 0.453 0.000 1.052 137 F HN 0.094 nan 8.300 nan 0.000 0.573 138 G N 1.619 110.637 108.800 0.363 0.000 2.527 138 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.268 138 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.268 138 G C 0.005 175.056 174.900 0.252 0.000 1.175 138 G CA -0.068 45.183 45.100 0.253 0.000 0.962 138 G HN 0.374 nan 8.290 nan 0.000 0.560 139 E N 1.955 122.225 120.200 0.117 0.000 3.588 139 E HA 0.335 4.684 4.350 -0.001 0.000 0.213 139 E C -2.050 174.497 176.600 -0.089 0.000 1.168 139 E CA -1.213 55.190 56.400 0.004 0.000 1.254 139 E CB 1.106 30.800 29.700 -0.010 0.000 1.302 139 E HN 0.490 nan 8.360 nan 0.000 0.429 140 P HA 0.053 nan 4.420 nan 0.000 0.273 140 P C 0.362 177.486 177.300 -0.293 0.000 1.250 140 P CA -0.142 62.855 63.100 -0.173 0.000 0.793 140 P CB 1.282 32.901 31.700 -0.134 0.000 1.011 141 E N -0.597 119.472 120.200 -0.218 0.000 2.358 141 E HA -0.033 4.316 4.350 -0.001 0.000 0.195 141 E C 0.057 176.486 176.600 -0.285 0.000 1.010 141 E CA 0.729 57.000 56.400 -0.215 0.000 0.856 141 E CB 0.426 30.045 29.700 -0.135 0.000 0.795 141 E HN 0.487 nan 8.360 nan 0.000 0.504 142 E N -1.029 118.974 120.200 -0.328 0.000 2.363 142 E HA 0.119 4.468 4.350 -0.001 0.000 0.281 142 E C -1.640 174.771 176.600 -0.314 0.000 0.953 142 E CA -0.529 55.667 56.400 -0.340 0.000 0.778 142 E CB 1.033 30.635 29.700 -0.164 0.000 1.220 142 E HN 0.010 nan 8.360 nan 0.000 0.431 143 W N 4.398 125.662 121.300 -0.060 0.000 2.264 143 W HA 0.090 4.750 4.660 -0.001 0.000 0.331 143 W C -1.125 175.248 176.519 -0.244 0.000 1.364 143 W CA -1.061 56.203 57.345 -0.136 0.000 1.253 143 W CB 0.189 29.597 29.460 -0.087 0.000 1.215 143 W HN 0.491 nan 8.180 nan 0.000 0.561 144 P HA -0.112 nan 4.420 nan 0.000 0.228 144 P C 0.351 177.502 177.300 -0.248 0.000 1.151 144 P CA 0.964 63.906 63.100 -0.263 0.000 0.770 144 P CB -0.140 31.324 31.700 -0.393 0.000 0.786 145 C N -3.273 115.875 119.300 -0.253 0.000 3.340 145 C HA 0.654 5.114 4.460 -0.001 0.000 0.333 145 C C -0.650 174.297 174.990 -0.070 0.000 1.464 145 C CA -1.403 57.517 59.018 -0.162 0.000 1.337 145 C CB 1.667 29.273 27.740 -0.222 0.000 1.740 145 C HN -0.207 nan 8.230 nan 0.000 0.450 146 K N 0.844 121.225 120.400 -0.032 0.000 2.144 146 K HA 0.720 5.039 4.320 -0.001 0.000 0.270 146 K C -0.736 175.841 176.600 -0.038 0.000 1.005 146 K CA -0.323 55.979 56.287 0.026 0.000 0.932 146 K CB 1.317 33.890 32.500 0.121 0.000 1.021 146 K HN 0.666 nan 8.250 nan 0.000 0.462 147 V N 3.679 123.585 119.914 -0.012 0.000 2.588 147 V HA 0.433 4.552 4.120 -0.001 0.000 0.304 147 V C -0.106 175.964 176.094 -0.040 0.000 1.042 147 V CA -0.810 61.428 62.300 -0.103 0.000 0.877 147 V CB 1.851 33.560 31.823 -0.190 0.000 0.996 147 V HN 0.572 nan 8.190 nan 0.000 0.425 148 I N 6.552 127.076 120.570 -0.076 0.000 2.359 148 I HA 0.356 4.526 4.170 -0.001 0.000 0.284 148 I C -2.455 173.613 176.117 -0.082 0.000 1.018 148 I CA -1.958 59.321 61.300 -0.036 0.000 1.173 148 I CB 2.147 40.155 38.000 0.014 0.000 1.326 148 I HN 0.410 nan 8.210 nan 0.000 0.462 149 P HA 0.075 nan 4.420 nan 0.000 0.271 149 P C -0.815 176.528 177.300 0.071 0.000 1.216 149 P CA 0.133 63.166 63.100 -0.111 0.000 0.771 149 P CB 0.322 31.767 31.700 -0.426 0.000 0.864 150 F N 4.822 124.813 119.950 0.069 0.000 2.809 150 F HA 0.362 4.889 4.527 -0.001 0.000 0.369 150 F C -2.527 173.203 175.800 -0.116 0.000 1.225 150 F CA -2.688 55.301 58.000 -0.018 0.000 1.201 150 F CB 1.433 40.416 39.000 -0.028 0.000 1.527 150 F HN 0.161 nan 8.300 nan 0.000 0.565 151 P HA 0.204 nan 4.420 nan 0.000 0.276 151 P C -0.981 176.257 177.300 -0.104 0.000 1.230 151 P CA -0.004 62.848 63.100 -0.413 0.000 0.776 151 P CB 1.626 33.166 31.700 -0.267 0.000 0.888 152 V N 3.057 122.921 119.914 -0.082 0.000 2.656 152 V HA 0.335 4.454 4.120 -0.001 0.000 0.307 152 V C 0.175 176.195 176.094 -0.123 0.000 1.051 152 V CA -0.804 61.519 62.300 0.039 0.000 0.893 152 V CB 1.873 33.823 31.823 0.212 0.000 0.999 152 V HN 0.468 nan 8.190 nan 0.000 0.426 153 N N 3.171 121.743 118.700 -0.213 0.000 2.411 153 N HA 0.318 5.057 4.740 -0.001 0.000 0.259 153 N C 0.067 175.424 175.510 -0.256 0.000 1.103 153 N CA -0.041 52.863 53.050 -0.243 0.000 0.954 153 N CB 1.340 39.650 38.487 -0.296 0.000 1.085 153 N HN 0.579 nan 8.380 nan 0.000 0.485 154 V N 1.595 121.371 119.914 -0.230 0.000 3.261 154 V HA 0.185 4.304 4.120 -0.001 0.000 0.330 154 V C 0.791 176.745 176.094 -0.233 0.000 1.461 154 V CA 0.271 62.398 62.300 -0.288 0.000 1.127 154 V CB -0.417 31.286 31.823 -0.200 0.000 1.044 154 V HN 0.460 nan 8.190 nan 0.000 0.499 155 V N -2.529 117.287 119.914 -0.164 0.000 2.788 155 V HA 0.400 4.519 4.120 -0.001 0.000 0.241 155 V C 0.890 176.992 176.094 0.013 0.000 1.083 155 V CA 1.301 63.576 62.300 -0.041 0.000 1.103 155 V CB -0.073 31.744 31.823 -0.009 0.000 0.800 155 V HN 0.439 nan 8.190 nan 0.000 0.476 156 T N 1.270 115.789 114.554 -0.059 0.000 2.771 156 T HA 0.605 4.955 4.350 -0.001 0.000 0.281 156 T C -1.041 173.620 174.700 -0.066 0.000 0.982 156 T CA -0.009 62.101 62.100 0.017 0.000 0.978 156 T CB 1.006 69.866 68.868 -0.014 0.000 0.930 156 T HN 0.283 nan 8.240 nan 0.000 0.447 157 Y N 3.891 124.152 120.300 -0.066 0.000 2.309 157 Y HA 0.417 4.966 4.550 -0.001 0.000 0.327 157 Y C -1.247 174.631 175.900 -0.038 0.000 1.172 157 Y CA -1.898 56.166 58.100 -0.060 0.000 1.280 157 Y CB 0.233 38.666 38.460 -0.045 0.000 1.234 157 Y HN 0.453 nan 8.280 nan 0.000 0.512 158 P HA 0.431 nan 4.420 nan 0.000 0.287 158 P C -2.911 174.242 177.300 -0.245 0.000 1.270 158 P CA -2.027 61.036 63.100 -0.062 0.000 0.844 158 P CB 1.523 33.297 31.700 0.124 0.000 1.068 159 P HA 0.350 nan 4.420 nan 0.000 0.278 159 P C -2.409 174.819 177.300 -0.120 0.000 1.266 159 P CA -1.785 61.075 63.100 -0.400 0.000 0.807 159 P CB -0.911 30.415 31.700 -0.622 0.000 1.094 160 P HA 0.007 nan 4.420 nan 0.000 0.271 160 P C -0.168 177.243 177.300 0.185 0.000 1.244 160 P CA 0.071 63.158 63.100 -0.023 0.000 0.793 160 P CB 0.160 31.800 31.700 -0.100 0.000 0.984 161 S N -0.990 114.808 115.700 0.162 0.000 2.632 161 S HA 0.352 4.821 4.470 -0.001 0.000 0.271 161 S C 1.731 176.453 174.600 0.202 0.000 1.260 161 S CA -0.002 58.267 58.200 0.114 0.000 1.010 161 S CB 0.536 63.739 63.200 0.005 0.000 0.965 161 S HN 0.589 nan 8.310 nan 0.000 0.534 162 G N 1.256 110.173 108.800 0.195 0.000 2.450 162 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 162 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 162 G C 1.254 176.302 174.900 0.247 0.000 1.130 162 G CA 1.031 46.278 45.100 0.245 0.000 0.760 162 G HN 0.838 nan 8.290 nan 0.000 0.557 163 K N 0.238 120.756 120.400 0.197 0.000 2.057 163 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 163 K C 2.526 179.288 176.600 0.270 0.000 1.050 163 K CA 1.202 57.619 56.287 0.218 0.000 0.935 163 K CB -0.134 32.451 32.500 0.143 0.000 0.715 163 K HN 0.189 nan 8.250 nan 0.000 0.439 164 R N 0.580 121.236 120.500 0.261 0.000 2.075 164 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 164 R C 2.182 178.691 176.300 0.347 0.000 1.126 164 R CA 1.886 58.187 56.100 0.335 0.000 0.963 164 R CB -0.859 29.665 30.300 0.372 0.000 0.858 164 R HN 0.318 nan 8.270 nan 0.000 0.435 165 C N -0.299 119.203 119.300 0.336 0.000 2.429 165 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 165 C C 2.409 177.504 174.990 0.174 0.000 1.262 165 C CA 0.815 59.981 59.018 0.248 0.000 1.733 165 C CB -1.180 26.733 27.740 0.289 0.000 2.010 165 C HN 0.575 nan 8.230 nan 0.000 0.483 166 F N 1.778 121.786 119.950 0.096 0.000 2.102 166 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 166 F C 2.420 178.245 175.800 0.041 0.000 1.105 166 F CA 1.539 59.576 58.000 0.061 0.000 1.239 166 F CB -0.219 38.825 39.000 0.073 0.000 0.991 166 F HN 0.167 nan 8.300 nan 0.000 0.474 167 A N 0.107 122.961 122.820 0.056 0.000 1.933 167 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 167 A C 1.989 179.568 177.584 -0.008 0.000 1.175 167 A CA 1.596 53.652 52.037 0.032 0.000 0.628 167 A CB -1.116 18.022 19.000 0.230 0.000 0.814 167 A HN 0.502 nan 8.150 nan 0.000 0.444 168 L N 0.241 121.384 121.223 -0.133 0.000 2.046 168 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 168 L C 2.340 178.890 176.870 -0.532 0.000 1.077 168 L CA 2.317 56.755 54.840 -0.670 0.000 0.747 168 L CB -1.109 40.430 42.059 -0.867 0.000 0.896 168 L HN 0.287 nan 8.230 nan 0.000 0.432 169 G N -1.062 107.507 108.800 -0.384 0.000 2.440 169 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.218 169 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.218 169 G C 1.326 176.048 174.900 -0.297 0.000 1.154 169 G CA 0.948 45.845 45.100 -0.339 0.000 0.767 169 G HN 0.518 nan 8.290 nan 0.000 0.552 170 D N -0.064 120.152 120.400 -0.308 0.000 2.144 170 D HA -0.075 4.564 4.640 -0.001 0.000 0.199 170 D C 2.534 178.748 176.300 -0.143 0.000 0.984 170 D CA 1.413 55.278 54.000 -0.224 0.000 0.834 170 D CB -0.246 40.414 40.800 -0.235 0.000 0.955 170 D HN 0.199 nan 8.370 nan 0.000 0.465 171 S N -1.109 114.503 115.700 -0.147 0.000 2.383 171 S HA -0.027 4.442 4.470 -0.001 0.000 0.227 171 S C 2.003 176.524 174.600 -0.132 0.000 1.026 171 S CA 0.566 58.714 58.200 -0.086 0.000 0.981 171 S CB -0.260 62.903 63.200 -0.062 0.000 0.818 171 S HN 0.313 nan 8.310 nan 0.000 0.472 172 I N 0.936 121.370 120.570 -0.227 0.000 2.315 172 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 172 I C 2.730 178.780 176.117 -0.112 0.000 1.117 172 I CA 1.062 62.243 61.300 -0.198 0.000 1.404 172 I CB -0.288 37.525 38.000 -0.311 0.000 1.071 172 I HN 0.251 nan 8.210 nan 0.000 0.419 173 R N 1.241 121.674 120.500 -0.111 0.000 2.081 173 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 173 R C 2.350 178.641 176.300 -0.015 0.000 1.131 173 R CA 1.598 57.661 56.100 -0.061 0.000 0.960 173 R CB -0.227 30.032 30.300 -0.069 0.000 0.856 173 R HN 0.341 nan 8.270 nan 0.000 0.436 174 A N 0.819 123.630 122.820 -0.016 0.000 1.902 174 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 174 A C 2.353 179.976 177.584 0.065 0.000 1.181 174 A CA 1.747 53.797 52.037 0.022 0.000 0.623 174 A CB -0.702 18.308 19.000 0.017 0.000 0.818 174 A HN 0.537 nan 8.150 nan 0.000 0.443 175 A N -0.654 122.197 122.820 0.053 0.000 1.877 175 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 175 A C 2.245 179.975 177.584 0.242 0.000 1.186 175 A CA 1.767 53.872 52.037 0.113 0.000 0.620 175 A CB -0.982 18.036 19.000 0.030 0.000 0.822 175 A HN 0.383 nan 8.150 nan 0.000 0.443 176 V N 0.065 120.052 119.914 0.123 0.000 2.295 176 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 176 V C 2.395 178.572 176.094 0.138 0.000 1.049 176 V CA 2.347 64.706 62.300 0.098 0.000 1.024 176 V CB -0.794 31.036 31.823 0.012 0.000 0.648 176 V HN 0.647 nan 8.190 nan 0.000 0.447 177 E N 0.328 120.593 120.200 0.108 0.000 2.265 177 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 177 E C 2.132 178.804 176.600 0.120 0.000 0.996 177 E CA 1.396 57.853 56.400 0.095 0.000 0.832 177 E CB -0.112 29.625 29.700 0.062 0.000 0.756 177 E HN 0.763 nan 8.360 nan 0.000 0.491 178 S N -0.172 115.642 115.700 0.189 0.000 2.593 178 S HA -0.001 4.469 4.470 -0.001 0.000 0.217 178 S C 0.397 175.078 174.600 0.136 0.000 0.966 178 S CA -0.512 57.807 58.200 0.198 0.000 0.914 178 S CB -0.117 63.245 63.200 0.270 0.000 0.776 178 S HN 0.122 nan 8.310 nan 0.000 0.523 179 F N 5.137 125.017 119.950 -0.117 0.000 2.506 179 F HA 0.335 4.862 4.527 -0.001 0.000 0.371 179 F C -1.347 174.346 175.800 -0.178 0.000 1.078 179 F CA -2.568 55.194 58.000 -0.398 0.000 1.195 179 F CB 0.843 39.635 39.000 -0.347 0.000 1.099 179 F HN -0.033 nan 8.300 nan 0.000 0.548 180 P HA -0.226 nan 4.420 nan 0.000 0.218 180 P C -0.357 176.745 177.300 -0.330 0.000 1.146 180 P CA 1.356 64.196 63.100 -0.433 0.000 0.820 180 P CB 0.054 31.479 31.700 -0.458 0.000 0.778 181 E N 0.377 120.320 120.200 -0.429 0.000 2.301 181 E HA 0.106 4.455 4.350 -0.001 0.000 0.275 181 E C -0.222 176.428 176.600 0.083 0.000 1.030 181 E CA -0.511 55.845 56.400 -0.073 0.000 0.852 181 E CB 0.347 30.105 29.700 0.096 0.000 1.060 181 E HN -0.100 nan 8.360 nan 0.000 0.401 182 D N 3.528 123.959 120.400 0.053 0.000 2.551 182 D HA 0.099 4.739 4.640 -0.001 0.000 0.223 182 D C -1.173 175.170 176.300 0.071 0.000 1.144 182 D CA -0.220 53.814 54.000 0.058 0.000 1.025 182 D CB -0.202 40.618 40.800 0.032 0.000 1.085 182 D HN 0.054 nan 8.370 nan 0.000 0.506 183 L N 2.571 123.849 121.223 0.091 0.000 2.360 183 L HA 0.374 4.714 4.340 -0.001 0.000 0.271 183 L C 0.441 177.336 176.870 0.042 0.000 1.057 183 L CA -0.689 54.184 54.840 0.056 0.000 0.803 183 L CB 1.241 43.311 42.059 0.018 0.000 1.207 183 L HN 0.208 nan 8.230 nan 0.000 0.445 184 N N 1.650 120.370 118.700 0.033 0.000 2.558 184 N HA 0.255 4.995 4.740 -0.001 0.000 0.233 184 N C -1.226 174.325 175.510 0.068 0.000 1.038 184 N CA -0.136 52.954 53.050 0.066 0.000 0.934 184 N CB 0.476 38.999 38.487 0.060 0.000 1.175 184 N HN 0.261 nan 8.380 nan 0.000 0.512 185 V N 3.814 123.783 119.914 0.091 0.000 2.532 185 V HA 0.360 4.479 4.120 -0.001 0.000 0.295 185 V C 0.204 176.446 176.094 0.247 0.000 1.041 185 V CA -0.669 61.677 62.300 0.077 0.000 0.926 185 V CB 1.243 33.057 31.823 -0.015 0.000 0.992 185 V HN 0.610 nan 8.190 nan 0.000 0.457 186 H N 1.551 120.612 119.070 -0.016 0.000 2.622 186 H HA 0.674 5.229 4.556 -0.001 0.000 0.363 186 H C -1.370 173.942 175.328 -0.026 0.000 1.151 186 H CA -0.789 55.294 56.048 0.058 0.000 1.184 186 H CB 2.534 32.384 29.762 0.146 0.000 1.643 186 H HN 0.405 nan 8.280 nan 0.000 0.531 187 V N 3.176 123.188 119.914 0.165 0.000 2.409 187 V HA 0.091 4.210 4.120 -0.001 0.000 0.290 187 V C -1.080 175.183 176.094 0.283 0.000 1.017 187 V CA -0.815 61.539 62.300 0.089 0.000 0.841 187 V CB 0.837 32.651 31.823 -0.015 0.000 1.003 187 V HN 0.591 nan 8.190 nan 0.000 0.426 188 W N 2.650 123.936 121.300 -0.023 0.000 2.361 188 W HA 0.711 5.371 4.660 -0.001 0.000 0.309 188 W C 0.664 177.146 176.519 -0.062 0.000 1.122 188 W CA -1.344 55.970 57.345 -0.051 0.000 1.208 188 W CB 1.746 31.200 29.460 -0.010 0.000 1.246 188 W HN 0.651 nan 8.180 nan 0.000 0.490 189 G N 2.059 110.880 108.800 0.034 0.000 2.415 189 G HA2 0.517 4.476 3.960 -0.001 0.000 0.317 189 G HA3 0.517 4.476 3.960 -0.001 0.000 0.317 189 G C -0.358 174.508 174.900 -0.058 0.000 1.152 189 G CA -0.429 44.666 45.100 -0.009 0.000 0.956 189 G HN 0.315 nan 8.290 nan 0.000 0.458 190 T N -0.321 114.373 114.554 0.233 0.000 2.940 190 T HA 0.908 5.258 4.350 -0.001 0.000 0.288 190 T C 0.422 175.303 174.700 0.302 0.000 1.033 190 T CA -0.031 62.242 62.100 0.288 0.000 1.033 190 T CB 2.093 71.211 68.868 0.417 0.000 1.079 190 T HN 2.121 nan 8.240 nan 0.000 0.496 191 G N -0.742 108.036 108.800 -0.035 0.000 2.371 191 G HA2 0.515 4.475 3.960 -0.001 0.000 0.663 191 G HA3 0.515 4.475 3.960 -0.001 0.000 0.663 191 G C 0.134 175.073 174.900 0.064 0.000 1.311 191 G CA 0.055 44.964 45.100 -0.319 0.000 0.985 191 G HN 2.577 nan 8.290 nan 0.000 0.566 192 G N -1.223 107.574 108.800 -0.006 0.000 2.741 192 G HA2 0.154 4.114 3.960 -0.001 0.000 0.222 192 G HA3 0.154 4.114 3.960 -0.001 0.000 0.222 192 G C 0.828 175.701 174.900 -0.045 0.000 1.364 192 G CA 0.817 45.896 45.100 -0.035 0.000 0.866 192 G HN 1.382 nan 8.290 nan 0.000 0.555 193 M N 0.157 119.739 119.600 -0.030 0.000 2.295 193 M HA 0.308 4.787 4.480 -0.001 0.000 0.210 193 M C 1.986 178.336 176.300 0.084 0.000 1.480 193 M CA 0.615 55.871 55.300 -0.072 0.000 1.861 193 M CB -0.826 31.771 32.600 -0.005 0.000 1.099 193 M HN 1.145 nan 8.290 nan 0.000 0.897 194 S N 1.367 117.111 115.700 0.074 0.000 2.562 194 S HA 0.249 4.718 4.470 -0.001 0.000 0.281 194 S C -0.484 174.249 174.600 0.221 0.000 1.333 194 S CA -0.333 57.906 58.200 0.065 0.000 1.052 194 S CB -0.045 63.153 63.200 -0.003 0.000 0.884 194 S HN 0.752 nan 8.310 nan 0.000 0.506 195 H N -0.199 118.835 119.070 -0.061 0.000 2.915 195 H HA 0.361 4.916 4.556 -0.001 0.000 0.263 195 H C -1.880 173.436 175.328 -0.021 0.000 1.373 195 H CA -0.743 55.290 56.048 -0.024 0.000 1.354 195 H CB 0.655 30.423 29.762 0.010 0.000 1.866 195 H HN 0.792 nan 8.280 nan 0.000 0.479 196 Q N 1.603 121.392 119.800 -0.020 0.000 2.274 196 Q HA 0.400 4.740 4.340 -0.001 0.000 0.268 196 Q C -0.851 175.160 176.000 0.020 0.000 1.015 196 Q CA -0.750 55.006 55.803 -0.079 0.000 0.775 196 Q CB 1.468 30.170 28.738 -0.060 0.000 1.256 196 Q HN 0.439 nan 8.270 nan 0.000 0.442 197 L N 2.500 123.739 121.223 0.027 0.000 2.477 197 L HA 0.154 4.493 4.340 -0.001 0.000 0.220 197 L C 0.226 177.124 176.870 0.046 0.000 1.106 197 L CA 1.120 56.008 54.840 0.081 0.000 0.851 197 L CB -0.171 41.961 42.059 0.122 0.000 0.994 197 L HN 0.715 nan 8.230 nan 0.000 0.462 198 Q N -1.652 118.158 119.800 0.016 0.000 2.306 198 Q HA 0.616 4.955 4.340 -0.001 0.000 0.265 198 Q C 0.419 176.417 176.000 -0.004 0.000 1.022 198 Q CA -0.331 55.477 55.803 0.008 0.000 0.853 198 Q CB 1.750 30.488 28.738 -0.001 0.000 1.327 198 Q HN 0.065 nan 8.270 nan 0.000 0.449 199 G N 1.948 110.747 108.800 -0.001 0.000 2.749 199 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.242 199 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.242 199 G C -1.841 173.056 174.900 -0.005 0.000 1.364 199 G CA -0.342 44.755 45.100 -0.006 0.000 0.888 199 G HN 0.621 nan 8.290 nan 0.000 0.566 200 P HA -0.019 nan 4.420 nan 0.000 0.221 200 P C 1.605 178.900 177.300 -0.009 0.000 1.145 200 P CA 1.404 64.499 63.100 -0.007 0.000 0.795 200 P CB 0.052 31.746 31.700 -0.010 0.000 0.775 201 R N -0.535 119.957 120.500 -0.014 0.000 2.334 201 R HA 0.290 4.630 4.340 -0.001 0.000 0.216 201 R C 0.270 176.562 176.300 -0.013 0.000 0.905 201 R CA -0.166 55.924 56.100 -0.018 0.000 1.064 201 R CB -0.020 30.262 30.300 -0.029 0.000 1.046 201 R HN 0.051 nan 8.270 nan 0.000 0.508 202 A N -0.246 122.572 122.820 -0.004 0.000 2.498 202 A HA 0.391 4.710 4.320 -0.001 0.000 0.239 202 A C 1.053 178.646 177.584 0.016 0.000 1.068 202 A CA 0.872 52.915 52.037 0.010 0.000 0.766 202 A CB 0.027 19.039 19.000 0.020 0.000 1.003 202 A HN 0.503 nan 8.150 nan 0.000 0.497 203 G N 0.380 109.198 108.800 0.031 0.000 2.213 203 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.226 203 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.226 203 G C 0.234 175.148 174.900 0.024 0.000 0.992 203 G CA 0.131 45.250 45.100 0.031 0.000 0.632 203 G HN 1.557 nan 8.290 nan 0.000 0.511 204 L N 2.099 123.329 121.223 0.012 0.000 2.540 204 L HA 0.531 4.870 4.340 -0.001 0.000 0.276 204 L C 0.154 177.030 176.870 0.010 0.000 1.212 204 L CA 0.394 55.232 54.840 -0.002 0.000 0.893 204 L CB 0.154 42.196 42.059 -0.028 0.000 1.138 204 L HN 0.191 nan 8.230 nan 0.000 0.491 205 I N 5.012 125.587 120.570 0.008 0.000 2.686 205 I HA 0.264 4.433 4.170 -0.001 0.000 0.295 205 I C -0.688 175.444 176.117 0.025 0.000 1.114 205 I CA -0.517 60.797 61.300 0.023 0.000 1.038 205 I CB 1.972 39.983 38.000 0.019 0.000 1.238 205 I HN 0.702 nan 8.210 nan 0.000 0.420 206 N N 4.791 123.521 118.700 0.050 0.000 2.727 206 N HA 0.118 4.857 4.740 -0.001 0.000 0.252 206 N C 1.020 176.614 175.510 0.140 0.000 1.283 206 N CA -0.229 52.863 53.050 0.071 0.000 0.782 206 N CB 0.829 39.333 38.487 0.030 0.000 1.199 206 N HN 0.651 nan 8.380 nan 0.000 0.520 207 K N 1.455 121.939 120.400 0.141 0.000 2.152 207 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 207 K C 1.213 177.823 176.600 0.017 0.000 1.048 207 K CA 1.255 57.638 56.287 0.161 0.000 0.933 207 K CB 0.137 32.756 32.500 0.198 0.000 0.721 207 K HN 0.513 nan 8.250 nan 0.000 0.447 208 E N 0.027 120.250 120.200 0.039 0.000 2.023 208 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 208 E C 1.892 178.497 176.600 0.008 0.000 1.003 208 E CA 1.584 57.987 56.400 0.005 0.000 0.809 208 E CB -0.255 29.461 29.700 0.026 0.000 0.755 208 E HN 0.432 nan 8.360 nan 0.000 0.449 209 F N 2.039 121.949 119.950 -0.066 0.000 2.069 209 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 209 F C 1.975 177.731 175.800 -0.075 0.000 1.113 209 F CA 2.024 59.982 58.000 -0.070 0.000 1.214 209 F CB -0.170 38.786 39.000 -0.075 0.000 0.978 209 F HN 0.021 nan 8.300 nan 0.000 0.474 210 D N 0.700 121.212 120.400 0.187 0.000 2.104 210 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 210 D C 2.462 178.643 176.300 -0.199 0.000 0.994 210 D CA 1.758 55.768 54.000 0.017 0.000 0.830 210 D CB -0.675 40.156 40.800 0.051 0.000 0.959 210 D HN 0.341 nan 8.370 nan 0.000 0.452 211 L N 0.395 121.421 121.223 -0.328 0.000 2.083 211 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 211 L C 2.190 178.931 176.870 -0.214 0.000 1.083 211 L CA 0.966 55.600 54.840 -0.343 0.000 0.752 211 L CB -0.456 41.407 42.059 -0.326 0.000 0.899 211 L HN 0.034 nan 8.230 nan 0.000 0.433 212 N N 0.045 118.619 118.700 -0.211 0.000 2.188 212 N HA -0.215 4.525 4.740 -0.001 0.000 0.184 212 N C 1.773 177.137 175.510 -0.244 0.000 1.018 212 N CA 0.906 53.820 53.050 -0.227 0.000 0.858 212 N CB -0.135 38.193 38.487 -0.266 0.000 0.989 212 N HN 0.155 nan 8.380 nan 0.000 0.426 213 F N 1.006 120.695 119.950 -0.435 0.000 2.069 213 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 213 F C 1.912 177.608 175.800 -0.172 0.000 1.113 213 F CA 1.387 59.163 58.000 -0.374 0.000 1.214 213 F CB -0.276 38.479 39.000 -0.408 0.000 0.978 213 F HN 0.070 nan 8.300 nan 0.000 0.474 214 I N 0.098 120.708 120.570 0.068 0.000 2.163 214 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 214 I C 2.176 178.253 176.117 -0.067 0.000 1.085 214 I CA 1.923 63.267 61.300 0.073 0.000 1.347 214 I CB -0.573 37.453 38.000 0.043 0.000 1.044 214 I HN 0.189 nan 8.210 nan 0.000 0.408 215 D N 0.913 121.240 120.400 -0.121 0.000 2.087 215 D HA -0.225 4.414 4.640 -0.001 0.000 0.192 215 D C 2.132 178.336 176.300 -0.160 0.000 0.993 215 D CA 1.653 55.573 54.000 -0.132 0.000 0.828 215 D CB 0.065 40.783 40.800 -0.137 0.000 0.968 215 D HN -0.024 nan 8.370 nan 0.000 0.448 216 K N -0.529 119.737 120.400 -0.223 0.000 2.097 216 K HA -0.030 4.289 4.320 -0.001 0.000 0.206 216 K C 1.943 178.377 176.600 -0.277 0.000 1.049 216 K CA 0.379 56.514 56.287 -0.254 0.000 0.933 216 K CB -0.414 31.896 32.500 -0.316 0.000 0.717 216 K HN 0.121 nan 8.250 nan 0.000 0.442 217 L N 0.648 121.669 121.223 -0.337 0.000 2.127 217 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 217 L C 1.606 178.399 176.870 -0.128 0.000 1.089 217 L CA 1.583 56.259 54.840 -0.273 0.000 0.757 217 L CB -0.085 41.849 42.059 -0.207 0.000 0.899 217 L HN 0.197 nan 8.230 nan 0.000 0.434 218 I N -1.696 118.809 120.570 -0.108 0.000 2.270 218 I HA -0.176 3.993 4.170 -0.001 0.000 0.239 218 I C 2.427 178.502 176.117 -0.069 0.000 1.080 218 I CA 1.187 62.445 61.300 -0.071 0.000 1.383 218 I CB -0.484 37.476 38.000 -0.067 0.000 1.097 218 I HN 0.330 nan 8.210 nan 0.000 0.420 219 S N -1.066 114.581 115.700 -0.088 0.000 2.406 219 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 219 S C 0.898 175.447 174.600 -0.086 0.000 1.030 219 S CA 0.647 58.801 58.200 -0.078 0.000 0.958 219 S CB 0.064 63.216 63.200 -0.080 0.000 0.811 219 S HN 0.342 nan 8.310 nan 0.000 0.489 220 D N 1.498 121.823 120.400 -0.126 0.000 2.735 220 D HA 0.328 4.968 4.640 -0.001 0.000 0.291 220 D C -2.223 173.944 176.300 -0.221 0.000 1.205 220 D CA -1.929 51.986 54.000 -0.141 0.000 0.777 220 D CB 1.422 42.142 40.800 -0.132 0.000 1.234 220 D HN 0.080 nan 8.370 nan 0.000 0.520 221 P HA -0.116 nan 4.420 nan 0.000 0.220 221 P C 1.322 178.167 177.300 -0.759 0.000 1.148 221 P CA 0.627 63.453 63.100 -0.457 0.000 0.803 221 P CB 0.752 32.269 31.700 -0.304 0.000 0.782 222 E N 0.163 120.047 120.200 -0.526 0.000 2.077 222 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 222 E C 2.130 178.561 176.600 -0.281 0.000 0.989 222 E CA 0.907 57.061 56.400 -0.410 0.000 0.800 222 E CB -0.069 29.567 29.700 -0.107 0.000 0.746 222 E HN 0.293 nan 8.360 nan 0.000 0.452 223 E N 0.313 120.380 120.200 -0.223 0.000 2.072 223 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 223 E C 2.250 178.741 176.600 -0.181 0.000 0.982 223 E CA 0.327 56.630 56.400 -0.161 0.000 0.803 223 E CB 0.015 29.634 29.700 -0.136 0.000 0.755 223 E HN 0.145 nan 8.360 nan 0.000 0.453 224 L N 1.472 122.541 121.223 -0.256 0.000 2.127 224 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 224 L C 2.342 179.124 176.870 -0.147 0.000 1.089 224 L CA 2.228 56.915 54.840 -0.255 0.000 0.757 224 L CB -0.718 41.099 42.059 -0.404 0.000 0.899 224 L HN 0.143 nan 8.230 nan 0.000 0.434 225 S N -2.080 113.485 115.700 -0.225 0.000 2.603 225 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 225 S C 1.675 176.285 174.600 0.017 0.000 0.972 225 S CA 0.464 58.609 58.200 -0.092 0.000 0.935 225 S CB -0.462 62.593 63.200 -0.241 0.000 0.769 225 S HN 0.553 nan 8.310 nan 0.000 0.536 226 K N 0.169 120.562 120.400 -0.012 0.000 2.361 226 K HA 0.280 4.600 4.320 -0.001 0.000 0.194 226 K C 0.598 177.230 176.600 0.054 0.000 1.032 226 K CA -0.153 56.144 56.287 0.017 0.000 1.048 226 K CB 0.007 32.498 32.500 -0.014 0.000 0.842 226 K HN 0.446 nan 8.250 nan 0.000 0.526 227 M N 3.985 123.634 119.600 0.080 0.000 2.303 227 M HA 0.042 4.521 4.480 -0.001 0.000 0.350 227 M C -2.238 174.217 176.300 0.259 0.000 1.518 227 M CA -1.390 53.984 55.300 0.123 0.000 1.070 227 M CB 0.499 33.135 32.600 0.060 0.000 1.910 227 M HN -0.150 nan 8.290 nan 0.000 0.458 228 P HA 0.106 nan 4.420 nan 0.000 0.276 228 P C -0.140 177.391 177.300 0.385 0.000 1.244 228 P CA -0.160 63.047 63.100 0.179 0.000 0.801 228 P CB 0.486 32.245 31.700 0.097 0.000 1.006 229 H N 1.195 120.413 119.070 0.246 0.000 2.321 229 H HA -0.167 4.389 4.556 -0.001 0.000 0.295 229 H C 1.747 177.234 175.328 0.265 0.000 1.102 229 H CA 1.419 57.610 56.048 0.238 0.000 1.266 229 H CB -0.948 28.913 29.762 0.164 0.000 1.363 229 H HN 0.312 nan 8.280 nan 0.000 0.492 230 I N 1.119 121.875 120.570 0.310 0.000 2.236 230 I HA -0.286 3.884 4.170 -0.001 0.000 0.249 230 I C 2.396 178.606 176.117 0.154 0.000 1.102 230 I CA 1.512 62.920 61.300 0.181 0.000 1.365 230 I CB -0.500 37.568 38.000 0.113 0.000 1.051 230 I HN 0.257 nan 8.210 nan 0.000 0.420 231 Q N -1.191 118.723 119.800 0.191 0.000 2.123 231 Q HA -0.213 4.126 4.340 -0.001 0.000 0.199 231 Q C 2.267 178.309 176.000 0.069 0.000 0.966 231 Q CA 1.686 57.560 55.803 0.120 0.000 0.845 231 Q CB -0.177 28.626 28.738 0.108 0.000 0.907 231 Q HN 0.613 nan 8.270 nan 0.000 0.439 232 Y N -0.258 120.078 120.300 0.060 0.000 2.145 232 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 232 Y C 2.084 177.860 175.900 -0.207 0.000 1.145 232 Y CA 0.622 58.661 58.100 -0.100 0.000 1.148 232 Y CB -0.100 38.361 38.460 0.001 0.000 0.981 232 Y HN 0.144 nan 8.280 nan 0.000 0.507 233 L N 0.053 121.334 121.223 0.097 0.000 2.042 233 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 233 L C 2.362 179.188 176.870 -0.073 0.000 1.076 233 L CA 1.606 56.439 54.840 -0.010 0.000 0.749 233 L CB -1.091 40.972 42.059 0.008 0.000 0.893 233 L HN 0.184 nan 8.230 nan 0.000 0.432 234 R N -0.795 119.672 120.500 -0.056 0.000 2.057 234 R HA -0.089 4.250 4.340 -0.001 0.000 0.229 234 R C 2.090 178.314 176.300 -0.126 0.000 1.136 234 R CA 1.140 57.199 56.100 -0.069 0.000 0.952 234 R CB 0.024 30.308 30.300 -0.027 0.000 0.848 234 R HN 0.392 nan 8.270 nan 0.000 0.430 235 E N -0.028 120.049 120.200 -0.206 0.000 2.122 235 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 235 E C 1.601 177.886 176.600 -0.524 0.000 0.977 235 E CA 1.232 57.450 56.400 -0.303 0.000 0.820 235 E CB 0.095 29.667 29.700 -0.214 0.000 0.770 235 E HN 0.252 nan 8.360 nan 0.000 0.462 236 S N -0.188 115.048 115.700 -0.774 0.000 2.572 236 S HA 0.398 4.867 4.470 -0.001 0.000 0.228 236 S C 0.805 175.213 174.600 -0.321 0.000 0.963 236 S CA 0.236 58.038 58.200 -0.663 0.000 0.939 236 S CB 0.371 62.995 63.200 -0.961 0.000 0.804 236 S HN 0.310 nan 8.310 nan 0.000 0.480 237 G N 1.441 110.094 108.800 -0.244 0.000 2.712 237 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.686 237 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.686 237 G C 0.492 175.284 174.900 -0.180 0.000 1.321 237 G CA -0.234 44.757 45.100 -0.181 0.000 0.813 237 G HN 1.057 nan 8.290 nan 0.000 0.599 238 S N -0.251 115.360 115.700 -0.148 0.000 2.400 238 S HA -0.108 4.361 4.470 -0.001 0.000 0.232 238 S C 1.605 176.126 174.600 -0.133 0.000 1.025 238 S CA 2.167 60.295 58.200 -0.120 0.000 0.993 238 S CB -0.064 63.073 63.200 -0.105 0.000 0.808 238 S HN 0.712 nan 8.310 nan 0.000 0.478 239 E N 1.296 121.335 120.200 -0.268 0.000 2.478 239 E HA 0.257 4.607 4.350 -0.001 0.000 0.194 239 E C 1.867 178.210 176.600 -0.427 0.000 1.045 239 E CA 0.486 56.669 56.400 -0.361 0.000 0.868 239 E CB -0.596 28.782 29.700 -0.537 0.000 0.885 239 E HN 0.640 nan 8.360 nan 0.000 0.505 240 G N 0.263 108.842 108.800 -0.368 0.000 2.776 240 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.209 240 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.209 240 G C 1.451 176.293 174.900 -0.095 0.000 1.145 240 G CA 0.220 45.212 45.100 -0.180 0.000 0.791 240 G HN 0.276 nan 8.290 nan 0.000 0.530 241 V N 0.182 120.030 119.914 -0.109 0.000 3.078 241 V HA -0.074 4.045 4.120 -0.001 0.000 0.265 241 V C 2.336 178.290 176.094 -0.234 0.000 1.122 241 V CA 1.667 63.845 62.300 -0.204 0.000 1.141 241 V CB -0.272 31.431 31.823 -0.200 0.000 0.735 241 V HN 0.548 nan 8.190 nan 0.000 0.498 242 E N -0.172 119.966 120.200 -0.104 0.000 2.204 242 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 242 E C 2.085 178.641 176.600 -0.074 0.000 0.990 242 E CA 1.284 57.666 56.400 -0.029 0.000 0.821 242 E CB -0.179 29.576 29.700 0.093 0.000 0.750 242 E HN 0.593 nan 8.360 nan 0.000 0.477 243 L N 0.753 121.833 121.223 -0.239 0.000 2.189 243 L HA -0.206 4.133 4.340 -0.001 0.000 0.214 243 L C 2.571 179.427 176.870 -0.024 0.000 1.097 243 L CA 0.831 55.382 54.840 -0.483 0.000 0.764 243 L CB -0.869 40.686 42.059 -0.841 0.000 0.900 243 L HN 0.175 nan 8.230 nan 0.000 0.436 244 V N -3.617 116.282 119.914 -0.024 0.000 2.469 244 V HA -0.324 3.796 4.120 -0.001 0.000 0.251 244 V C 2.280 178.539 176.094 0.276 0.000 1.064 244 V CA 1.707 64.086 62.300 0.131 0.000 1.066 244 V CB -0.772 31.016 31.823 -0.060 0.000 0.667 244 V HN 0.419 nan 8.190 nan 0.000 0.461 245 M N -1.541 118.215 119.600 0.260 0.000 2.358 245 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 245 M C 1.925 178.494 176.300 0.448 0.000 1.064 245 M CA 1.852 57.347 55.300 0.325 0.000 1.093 245 M CB -0.379 32.411 32.600 0.317 0.000 1.401 245 M HN 0.511 nan 8.290 nan 0.000 0.440 246 W N 0.357 121.792 121.300 0.225 0.000 2.425 246 W HA -0.041 4.618 4.660 -0.001 0.000 0.277 246 W C 1.819 178.479 176.519 0.236 0.000 1.231 246 W CA 0.771 58.268 57.345 0.252 0.000 1.248 246 W CB -0.840 28.858 29.460 0.397 0.000 1.117 246 W HN 0.161 nan 8.180 nan 0.000 0.568 247 L N -0.495 121.024 121.223 0.494 0.000 2.275 247 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 247 L C 2.072 179.132 176.870 0.317 0.000 1.119 247 L CA 0.835 55.920 54.840 0.408 0.000 0.790 247 L CB -0.539 41.759 42.059 0.398 0.000 0.919 247 L HN -0.073 nan 8.230 nan 0.000 0.443 248 I N -0.894 119.793 120.570 0.195 0.000 2.286 248 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 248 I C 2.610 178.705 176.117 -0.037 0.000 1.104 248 I CA 1.055 62.359 61.300 0.005 0.000 1.397 248 I CB -0.267 37.680 38.000 -0.088 0.000 1.072 248 I HN 0.344 nan 8.210 nan 0.000 0.417 249 M N 0.951 120.567 119.600 0.027 0.000 2.099 249 M HA -0.225 4.254 4.480 -0.001 0.000 0.262 249 M C 2.432 178.740 176.300 0.012 0.000 1.067 249 M CA 1.903 57.200 55.300 -0.006 0.000 1.124 249 M CB -0.563 32.028 32.600 -0.015 0.000 1.353 249 M HN 0.049 nan 8.290 nan 0.000 0.410 250 R N 0.539 121.096 120.500 0.095 0.000 2.081 250 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 250 R C 2.211 178.588 176.300 0.130 0.000 1.131 250 R CA 2.109 58.292 56.100 0.138 0.000 0.960 250 R CB -1.565 28.872 30.300 0.227 0.000 0.856 250 R HN 0.556 nan 8.270 nan 0.000 0.436 251 G N -0.834 107.999 108.800 0.054 0.000 2.498 251 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.219 251 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.219 251 G C 1.241 175.978 174.900 -0.271 0.000 1.119 251 G CA 0.652 45.523 45.100 -0.381 0.000 0.766 251 G HN 0.463 nan 8.290 nan 0.000 0.552 252 A N -0.511 122.217 122.820 -0.154 0.000 2.238 252 A HA 0.560 4.879 4.320 -0.001 0.000 0.208 252 A C 0.825 178.361 177.584 -0.079 0.000 1.177 252 A CA -0.020 51.938 52.037 -0.132 0.000 0.804 252 A CB 0.010 18.935 19.000 -0.126 0.000 0.823 252 A HN 0.303 nan 8.150 nan 0.000 0.482 253 L N 0.805 121.995 121.223 -0.055 0.000 2.330 253 L HA 0.388 4.727 4.340 -0.001 0.000 0.271 253 L C -2.037 174.825 176.870 -0.015 0.000 1.013 253 L CA -2.459 52.366 54.840 -0.026 0.000 0.816 253 L CB 1.741 43.793 42.059 -0.012 0.000 1.287 253 L HN 0.047 nan 8.230 nan 0.000 0.435 254 P HA -0.041 nan 4.420 nan 0.000 0.274 254 P C 0.278 177.592 177.300 0.024 0.000 1.264 254 P CA -0.186 62.916 63.100 0.004 0.000 0.795 254 P CB 0.703 32.406 31.700 0.005 0.000 1.064 255 E N -0.241 119.977 120.200 0.029 0.000 2.110 255 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 255 E C -0.017 176.597 176.600 0.023 0.000 0.988 255 E CA 1.212 57.636 56.400 0.040 0.000 0.804 255 E CB 0.026 29.747 29.700 0.034 0.000 0.745 255 E HN 0.183 nan 8.360 nan 0.000 0.458 256 K N 0.930 121.338 120.400 0.013 0.000 2.281 256 K HA 0.192 4.511 4.320 -0.001 0.000 0.272 256 K C -0.763 175.837 176.600 0.000 0.000 1.048 256 K CA -0.426 55.863 56.287 0.004 0.000 0.898 256 K CB 1.645 34.147 32.500 0.003 0.000 1.128 256 K HN 0.028 nan 8.250 nan 0.000 0.460 257 V N 0.354 120.264 119.914 -0.007 0.000 2.960 257 V HA 0.681 4.801 4.120 -0.001 0.000 0.315 257 V C -0.739 175.340 176.094 -0.024 0.000 1.087 257 V CA -1.196 61.096 62.300 -0.015 0.000 0.982 257 V CB 2.036 33.846 31.823 -0.021 0.000 1.039 257 V HN 0.652 nan 8.190 nan 0.000 0.437 258 R N 2.001 122.483 120.500 -0.029 0.000 2.437 258 R HA 0.442 4.781 4.340 -0.001 0.000 0.310 258 R C -0.870 175.395 176.300 -0.059 0.000 0.955 258 R CA -0.376 55.703 56.100 -0.034 0.000 0.851 258 R CB 1.124 31.413 30.300 -0.020 0.000 1.161 258 R HN 1.027 nan 8.270 nan 0.000 0.446 259 D N 6.704 127.065 120.400 -0.064 0.000 2.336 259 D HA 0.017 4.656 4.640 -0.001 0.000 0.249 259 D C 0.851 177.098 176.300 -0.088 0.000 1.213 259 D CA -0.253 53.694 54.000 -0.089 0.000 0.870 259 D CB 1.048 41.797 40.800 -0.084 0.000 1.076 259 D HN 0.501 nan 8.370 nan 0.000 0.483 260 L N 1.549 122.693 121.223 -0.131 0.000 2.270 260 L HA 0.077 4.416 4.340 -0.001 0.000 0.210 260 L C 0.309 177.155 176.870 -0.040 0.000 1.104 260 L CA 0.571 55.333 54.840 -0.131 0.000 0.804 260 L CB -0.343 41.541 42.059 -0.291 0.000 0.937 260 L HN 0.499 nan 8.230 nan 0.000 0.450 261 Y N -0.825 119.335 120.300 -0.234 0.000 2.565 261 Y HA 0.332 4.881 4.550 -0.001 0.000 0.330 261 Y C -1.341 174.472 175.900 -0.146 0.000 1.150 261 Y CA -0.794 57.194 58.100 -0.188 0.000 1.055 261 Y CB 1.976 40.286 38.460 -0.250 0.000 1.337 261 Y HN -0.287 nan 8.280 nan 0.000 0.457 262 T N 5.866 119.922 114.554 -0.831 0.000 3.071 262 T HA 0.397 4.746 4.350 -0.001 0.000 0.311 262 T C -1.984 172.333 174.700 -0.639 0.000 1.042 262 T CA -0.492 61.263 62.100 -0.575 0.000 1.028 262 T CB 1.044 69.756 68.868 -0.261 0.000 1.068 262 T HN 0.508 nan 8.240 nan 0.000 0.451 263 F N 3.871 123.472 119.950 -0.582 0.000 2.539 263 F HA 0.717 5.243 4.527 -0.001 0.000 0.318 263 F C -1.753 174.026 175.800 -0.036 0.000 1.135 263 F CA -0.960 56.840 58.000 -0.333 0.000 0.915 263 F CB 1.321 40.116 39.000 -0.341 0.000 1.176 263 F HN 0.677 nan 8.300 nan 0.000 0.440 264 Y N 6.124 126.060 120.300 -0.606 0.000 2.406 264 Y HA 0.499 5.048 4.550 -0.001 0.000 0.340 264 Y C -1.587 173.946 175.900 -0.611 0.000 0.975 264 Y CA -0.732 57.064 58.100 -0.506 0.000 1.056 264 Y CB 1.178 39.501 38.460 -0.228 0.000 1.210 264 Y HN 0.817 nan 8.280 nan 0.000 0.448 265 H N 5.543 123.934 119.070 -1.131 0.000 2.894 265 H HA 0.677 5.232 4.556 -0.001 0.000 0.367 265 H C -1.966 172.952 175.328 -0.684 0.000 1.144 265 H CA -0.660 54.901 56.048 -0.811 0.000 1.180 265 H CB 1.473 30.811 29.762 -0.707 0.000 1.758 265 H HN 0.666 nan 8.280 nan 0.000 0.541 266 I N 6.465 126.436 120.570 -0.999 0.000 2.499 266 I HA 0.382 4.551 4.170 -0.001 0.000 0.288 266 I C -2.629 173.081 176.117 -0.678 0.000 1.048 266 I CA -1.869 59.056 61.300 -0.626 0.000 1.062 266 I CB 2.402 40.163 38.000 -0.398 0.000 1.238 266 I HN 0.488 nan 8.210 nan 0.000 0.426 267 P HA 0.622 nan 4.420 nan 0.000 0.290 267 P C -1.519 175.775 177.300 -0.010 0.000 1.302 267 P CA -1.007 62.012 63.100 -0.136 0.000 0.893 267 P CB 2.264 33.937 31.700 -0.046 0.000 1.272 268 A N 0.064 122.921 122.820 0.063 0.000 2.855 268 A HA 0.614 4.933 4.320 -0.001 0.000 0.313 268 A C 0.440 178.154 177.584 0.217 0.000 1.173 268 A CA 0.063 52.189 52.037 0.147 0.000 0.753 268 A CB -0.076 19.046 19.000 0.203 0.000 1.200 268 A HN 0.624 nan 8.150 nan 0.000 0.442 269 S N 1.687 117.544 115.700 0.262 0.000 4.151 269 S HA -0.250 4.219 4.470 -0.001 0.000 0.622 269 S C 1.104 175.773 174.600 0.116 0.000 1.877 269 S CA 1.552 59.871 58.200 0.197 0.000 4.244 269 S CB -1.205 62.134 63.200 0.231 0.000 0.203 269 S HN 0.848 nan 8.310 nan 0.000 0.468 270 N N 2.073 120.830 118.700 0.094 0.000 2.280 270 N HA 0.156 4.895 4.740 -0.001 0.000 0.192 270 N C 0.477 176.029 175.510 0.069 0.000 1.109 270 N CA 0.985 54.087 53.050 0.087 0.000 0.855 270 N CB 0.761 39.324 38.487 0.127 0.000 0.974 270 N HN 0.873 nan 8.380 nan 0.000 0.482 271 T N -2.314 112.243 114.554 0.005 0.000 2.938 271 T HA 0.736 5.086 4.350 -0.001 0.000 0.285 271 T C -0.523 174.146 174.700 -0.051 0.000 1.028 271 T CA -0.899 61.166 62.100 -0.059 0.000 1.005 271 T CB 2.433 71.141 68.868 -0.267 0.000 1.157 271 T HN -0.018 nan 8.240 nan 0.000 0.550 272 A N 1.471 124.250 122.820 -0.069 0.000 2.258 272 A HA 0.657 4.976 4.320 -0.001 0.000 0.316 272 A C -0.332 177.163 177.584 -0.149 0.000 1.279 272 A CA -0.821 51.112 52.037 -0.173 0.000 0.876 272 A CB 0.005 18.957 19.000 -0.079 0.000 1.170 272 A HN 0.984 nan 8.150 nan 0.000 0.520 273 L N 3.218 124.321 121.223 -0.200 0.000 2.326 273 L HA 0.709 5.049 4.340 -0.001 0.000 0.278 273 L C 0.428 177.257 176.870 -0.067 0.000 1.092 273 L CA 0.095 54.895 54.840 -0.067 0.000 0.810 273 L CB 1.149 43.218 42.059 0.015 0.000 1.153 273 L HN 0.692 nan 8.230 nan 0.000 0.439 274 G N 3.385 112.282 108.800 0.162 0.000 2.591 274 G HA2 0.785 4.745 3.960 -0.001 0.000 0.306 274 G HA3 0.785 4.745 3.960 -0.001 0.000 0.306 274 G C -1.827 173.206 174.900 0.222 0.000 1.334 274 G CA -0.171 45.100 45.100 0.284 0.000 0.981 274 G HN 0.929 nan 8.290 nan 0.000 0.491 275 A N 2.224 125.078 122.820 0.057 0.000 2.513 275 A HA 0.842 5.161 4.320 -0.001 0.000 0.296 275 A C -0.500 176.960 177.584 -0.205 0.000 1.052 275 A CA -0.505 51.448 52.037 -0.140 0.000 0.714 275 A CB 1.385 20.176 19.000 -0.348 0.000 1.279 275 A HN 1.730 nan 8.150 nan 0.000 0.397 276 M N 1.299 120.733 119.600 -0.276 0.000 2.644 276 M HA 0.772 5.251 4.480 -0.001 0.000 0.273 276 M C -2.095 174.032 176.300 -0.289 0.000 1.253 276 M CA -0.628 54.517 55.300 -0.258 0.000 0.852 276 M CB 1.788 34.262 32.600 -0.211 0.000 1.708 276 M HN 0.427 nan 8.290 nan 0.000 0.471 277 I N 2.650 123.059 120.570 -0.269 0.000 2.418 277 I HA 0.529 4.699 4.170 -0.001 0.000 0.287 277 I C -1.227 174.719 176.117 -0.285 0.000 1.008 277 I CA -0.660 60.423 61.300 -0.362 0.000 1.104 277 I CB 1.977 39.615 38.000 -0.603 0.000 1.264 277 I HN 0.603 nan 8.210 nan 0.000 0.438 278 L N 6.152 127.234 121.223 -0.235 0.000 2.333 278 L HA 0.622 4.962 4.340 -0.001 0.000 0.269 278 L C -0.604 176.190 176.870 -0.127 0.000 1.010 278 L CA -0.635 54.112 54.840 -0.156 0.000 0.818 278 L CB 2.164 44.154 42.059 -0.116 0.000 1.306 278 L HN 0.559 nan 8.230 nan 0.000 0.430 279 Q N 1.634 121.387 119.800 -0.078 0.000 2.377 279 Q HA 0.362 4.702 4.340 -0.001 0.000 0.279 279 Q C -2.625 173.367 176.000 -0.014 0.000 1.049 279 Q CA -1.981 53.802 55.803 -0.034 0.000 0.825 279 Q CB 3.096 31.835 28.738 0.001 0.000 1.401 279 Q HN 0.261 nan 8.270 nan 0.000 0.404 280 P HA -0.101 nan 4.420 nan 0.000 0.261 280 P C 0.280 177.586 177.300 0.010 0.000 1.183 280 P CA 0.555 63.658 63.100 0.006 0.000 0.761 280 P CB 0.615 32.322 31.700 0.013 0.000 0.785 281 E N 3.968 124.171 120.200 0.005 0.000 2.136 281 E HA -0.306 4.044 4.350 -0.001 0.000 0.202 281 E C 1.403 178.012 176.600 0.014 0.000 1.019 281 E CA 1.795 58.199 56.400 0.006 0.000 0.819 281 E CB -0.380 29.322 29.700 0.003 0.000 0.739 281 E HN 0.463 nan 8.360 nan 0.000 0.458 282 E N -1.127 119.083 120.200 0.015 0.000 2.097 282 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 282 E C 1.488 178.104 176.600 0.026 0.000 1.000 282 E CA 1.869 58.281 56.400 0.019 0.000 0.804 282 E CB -0.087 29.624 29.700 0.018 0.000 0.740 282 E HN 0.542 nan 8.360 nan 0.000 0.454 283 T N -2.921 111.652 114.554 0.032 0.000 3.145 283 T HA 0.496 4.845 4.350 -0.001 0.000 0.281 283 T C 0.287 175.022 174.700 0.059 0.000 1.003 283 T CA 0.032 62.158 62.100 0.044 0.000 0.901 283 T CB 0.612 69.509 68.868 0.048 0.000 1.112 283 T HN 0.131 nan 8.240 nan 0.000 0.535 284 A N 1.075 123.924 122.820 0.048 0.000 2.531 284 A HA 0.609 4.928 4.320 -0.001 0.000 0.236 284 A C 1.123 178.753 177.584 0.077 0.000 1.062 284 A CA 0.133 52.204 52.037 0.056 0.000 0.760 284 A CB -0.381 18.635 19.000 0.026 0.000 0.995 284 A HN 0.637 nan 8.150 nan 0.000 0.501 285 G N 0.622 109.494 108.800 0.120 0.000 2.516 285 G HA2 0.467 4.426 3.960 -0.001 0.000 0.276 285 G HA3 0.467 4.426 3.960 -0.001 0.000 0.276 285 G C 0.067 175.027 174.900 0.100 0.000 1.390 285 G CA -0.036 45.150 45.100 0.144 0.000 1.050 285 G HN 0.785 nan 8.290 nan 0.000 0.519 286 T N 2.381 116.999 114.554 0.107 0.000 2.832 286 T HA 0.422 4.772 4.350 -0.001 0.000 0.296 286 T C -2.050 172.684 174.700 0.057 0.000 0.968 286 T CA -0.546 61.596 62.100 0.070 0.000 1.107 286 T CB 1.365 70.273 68.868 0.067 0.000 0.916 286 T HN 0.213 nan 8.240 nan 0.000 0.517 287 P HA 0.117 nan 4.420 nan 0.000 0.270 287 P C -0.190 177.120 177.300 0.017 0.000 1.221 287 P CA -0.285 62.817 63.100 0.004 0.000 0.788 287 P CB 0.453 32.157 31.700 0.005 0.000 0.904 288 L N 0.913 122.142 121.223 0.009 0.000 2.439 288 L HA 0.396 4.736 4.340 -0.001 0.000 0.259 288 L C 0.701 177.597 176.870 0.044 0.000 1.129 288 L CA -0.351 54.494 54.840 0.009 0.000 0.803 288 L CB 0.468 42.484 42.059 -0.071 0.000 1.161 288 L HN 0.314 nan 8.230 nan 0.000 0.462 289 E N 2.356 122.573 120.200 0.030 0.000 2.220 289 E HA 0.380 4.729 4.350 -0.001 0.000 0.256 289 E C -2.335 174.291 176.600 0.043 0.000 0.881 289 E CA -1.866 54.559 56.400 0.042 0.000 0.766 289 E CB 0.889 30.607 29.700 0.030 0.000 1.187 289 E HN 0.239 nan 8.360 nan 0.000 0.419 290 P HA 0.280 nan 4.420 nan 0.000 0.275 290 P C 0.242 177.641 177.300 0.165 0.000 1.228 290 P CA -0.434 62.726 63.100 0.101 0.000 0.786 290 P CB 1.343 33.105 31.700 0.102 0.000 0.927 291 R N 0.756 121.323 120.500 0.112 0.000 2.200 291 R HA 0.054 4.393 4.340 -0.001 0.000 0.208 291 R C 0.294 176.619 176.300 0.042 0.000 1.033 291 R CA 0.846 57.012 56.100 0.111 0.000 1.000 291 R CB 0.264 30.588 30.300 0.040 0.000 0.906 291 R HN 0.458 nan 8.270 nan 0.000 0.462 292 K N 0.271 120.682 120.400 0.018 0.000 2.482 292 K HA 0.268 4.588 4.320 -0.001 0.000 0.251 292 K C -1.576 175.030 176.600 0.011 0.000 0.936 292 K CA -0.675 55.581 56.287 -0.052 0.000 0.791 292 K CB 2.305 34.779 32.500 -0.043 0.000 1.213 292 K HN -0.043 nan 8.250 nan 0.000 0.428 293 V N 0.910 120.832 119.914 0.013 0.000 2.888 293 V HA 0.660 4.779 4.120 -0.001 0.000 0.309 293 V C -1.075 175.107 176.094 0.147 0.000 1.114 293 V CA -0.868 61.511 62.300 0.132 0.000 0.940 293 V CB 1.981 33.958 31.823 0.257 0.000 1.021 293 V HN 0.707 nan 8.190 nan 0.000 0.426 294 M N 4.140 123.816 119.600 0.128 0.000 2.067 294 M HA 0.544 5.023 4.480 -0.001 0.000 0.286 294 M C -0.276 176.071 176.300 0.079 0.000 0.922 294 M CA -0.271 55.079 55.300 0.085 0.000 0.937 294 M CB 1.814 34.462 32.600 0.079 0.000 1.550 294 M HN 0.923 nan 8.290 nan 0.000 0.433 295 S N 1.262 116.999 115.700 0.063 0.000 2.745 295 S HA 1.011 5.480 4.470 -0.001 0.000 0.292 295 S C 0.327 174.825 174.600 -0.171 0.000 1.133 295 S CA -0.407 57.859 58.200 0.110 0.000 0.998 295 S CB 2.118 65.596 63.200 0.463 0.000 1.087 295 S HN 1.144 nan 8.310 nan 0.000 0.551 296 G N -0.608 108.085 108.800 -0.179 0.000 2.841 296 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.684 296 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.684 296 G C -0.093 174.757 174.900 -0.082 0.000 1.273 296 G CA -0.564 44.331 45.100 -0.342 0.000 0.811 296 G HN 0.853 nan 8.290 nan 0.000 0.631 297 H N 0.869 119.844 119.070 -0.159 0.000 2.460 297 H HA -0.149 4.407 4.556 -0.001 0.000 0.297 297 H C 2.590 177.872 175.328 -0.076 0.000 1.103 297 H CA 2.047 58.043 56.048 -0.086 0.000 1.292 297 H CB 0.315 30.036 29.762 -0.068 0.000 1.376 297 H HN 0.528 nan 8.280 nan 0.000 0.531 298 S N 0.051 115.752 115.700 0.001 0.000 2.593 298 S HA 0.173 4.643 4.470 -0.001 0.000 0.217 298 S C 0.809 175.388 174.600 -0.035 0.000 0.966 298 S CA -0.046 58.140 58.200 -0.023 0.000 0.914 298 S CB 0.360 63.542 63.200 -0.031 0.000 0.776 298 S HN 0.126 nan 8.310 nan 0.000 0.523 299 L N 0.000 121.193 121.223 -0.050 0.000 2.949 299 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 299 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 299 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502