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 3n0r_1_A DATA FIRST_RESID 0 DATA SEQUENCE EXHLLARLAP HLPYIRRYAR ALTGDQATGD HYVRVALEAL AAGELVLDAN DATA SEQUENCE LSPRVALYRV FHAIWLSSGA XXXXGHDQGL HAGDDAAQRL XRIAPRSRQA DATA SEQUENCE FLLTALEGFT PTEAAQILDC DFGEVERLIG DAQAEIDAEL ATEVLIIEDE DATA SEQUENCE PVIAADIEAL VRELGHDVTD IAATRGEALE AVTRRTPGLV LADIQLADGS DATA SEQUENCE SGIDAVKDIL GRXDVPVIFI TAFPERLLTG ERPEPTFLIT KPFQPETVKA DATA SEQUENCE AIGQALFFHP RR 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.514 176.600 -0.143 0.000 1.382 0 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 0 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 3 L N 1.105 122.425 121.223 0.162 0.000 1.990 3 L HA -0.173 4.167 4.340 0.001 0.000 0.213 3 L C 1.859 178.791 176.870 0.104 0.000 1.072 3 L CA 1.928 56.833 54.840 0.108 0.000 0.755 3 L CB -0.897 41.220 42.059 0.095 0.000 0.889 3 L HN 0.575 nan 8.230 nan 0.000 0.432 4 L N -0.361 120.923 121.223 0.101 0.000 2.141 4 L HA -0.082 4.259 4.340 0.001 0.000 0.209 4 L C 2.616 179.533 176.870 0.078 0.000 1.094 4 L CA 1.677 56.567 54.840 0.082 0.000 0.763 4 L CB -1.266 40.831 42.059 0.063 0.000 0.908 4 L HN 0.357 nan 8.230 nan 0.000 0.437 5 A N -0.566 122.306 122.820 0.086 0.000 1.969 5 A HA -0.149 4.171 4.320 0.001 0.000 0.218 5 A C 2.436 180.062 177.584 0.071 0.000 1.169 5 A CA 1.133 53.213 52.037 0.070 0.000 0.635 5 A CB -0.362 18.686 19.000 0.080 0.000 0.810 5 A HN 0.337 nan 8.150 nan 0.000 0.445 6 R N -0.578 119.978 120.500 0.094 0.000 2.115 6 R HA 0.035 4.375 4.340 0.001 0.000 0.230 6 R C 1.822 178.236 176.300 0.191 0.000 1.111 6 R CA 1.219 57.395 56.100 0.126 0.000 0.976 6 R CB -0.378 29.989 30.300 0.112 0.000 0.870 6 R HN 0.498 nan 8.270 nan 0.000 0.445 7 L N -0.258 121.060 121.223 0.158 0.000 2.162 7 L HA 0.059 4.400 4.340 0.001 0.000 0.205 7 L C 2.666 179.615 176.870 0.132 0.000 1.086 7 L CA 0.633 55.589 54.840 0.192 0.000 0.778 7 L CB -0.535 41.610 42.059 0.143 0.000 0.928 7 L HN 0.138 nan 8.230 nan 0.000 0.446 8 A N 1.086 123.940 122.820 0.057 0.000 1.892 8 A HA -0.144 4.176 4.320 0.001 0.000 0.218 8 A C -0.096 177.466 177.584 -0.037 0.000 1.188 8 A CA 1.810 53.858 52.037 0.018 0.000 0.631 8 A CB -1.861 17.146 19.000 0.013 0.000 0.822 8 A HN 0.284 nan 8.150 nan 0.000 0.447 9 P HA -0.106 nan 4.420 nan 0.000 0.225 9 P C 0.715 177.909 177.300 -0.177 0.000 1.148 9 P CA 1.121 64.090 63.100 -0.220 0.000 0.779 9 P CB -0.137 31.334 31.700 -0.380 0.000 0.780 10 H N -1.903 117.278 119.070 0.184 0.000 2.592 10 H HA 0.227 4.783 4.556 0.000 0.000 0.265 10 H C 1.909 177.351 175.328 0.191 0.000 0.955 10 H CA 0.240 56.442 56.048 0.257 0.000 1.175 10 H CB -0.330 29.582 29.762 0.250 0.000 1.433 10 H HN 0.163 nan 8.280 nan 0.000 0.537 11 L N 0.937 122.252 121.223 0.154 0.000 2.046 11 L HA -0.097 4.243 4.340 0.001 0.000 0.208 11 L C -0.392 176.467 176.870 -0.019 0.000 1.077 11 L CA 1.248 56.128 54.840 0.067 0.000 0.747 11 L CB -1.356 40.729 42.059 0.044 0.000 0.896 11 L HN 0.191 nan 8.230 nan 0.000 0.432 12 P HA -0.183 nan 4.420 nan 0.000 0.216 12 P C 1.076 178.180 177.300 -0.327 0.000 1.150 12 P CA 1.521 64.429 63.100 -0.319 0.000 0.837 12 P CB -0.054 31.301 31.700 -0.576 0.000 0.786 13 Y N -1.440 118.921 120.300 0.102 0.000 2.337 13 Y HA 0.005 4.555 4.550 0.001 0.000 0.293 13 Y C 2.340 178.344 175.900 0.173 0.000 1.123 13 Y CA 0.376 58.560 58.100 0.139 0.000 1.201 13 Y CB -1.154 37.398 38.460 0.153 0.000 1.011 13 Y HN -0.097 nan 8.280 nan 0.000 0.545 14 I N 0.081 120.763 120.570 0.188 0.000 2.493 14 I HA -0.262 3.908 4.170 0.001 0.000 0.254 14 I C 2.151 178.234 176.117 -0.055 0.000 1.160 14 I CA 1.058 62.306 61.300 -0.087 0.000 1.445 14 I CB -0.085 37.591 38.000 -0.540 0.000 1.086 14 I HN 0.158 nan 8.210 nan 0.000 0.433 15 R N 0.184 120.669 120.500 -0.024 0.000 2.081 15 R HA -0.211 4.130 4.340 0.001 0.000 0.235 15 R C 2.420 178.720 176.300 0.001 0.000 1.131 15 R CA 1.527 57.608 56.100 -0.031 0.000 0.960 15 R CB -0.495 29.777 30.300 -0.047 0.000 0.856 15 R HN 0.371 nan 8.270 nan 0.000 0.436 16 R N 0.197 120.735 120.500 0.064 0.000 2.083 16 R HA -0.238 4.103 4.340 0.001 0.000 0.237 16 R C 2.216 178.619 176.300 0.171 0.000 1.137 16 R CA 1.846 58.018 56.100 0.119 0.000 0.951 16 R CB -0.489 29.931 30.300 0.200 0.000 0.851 16 R HN 0.240 nan 8.270 nan 0.000 0.434 17 Y N 0.672 121.031 120.300 0.099 0.000 2.097 17 Y HA -0.219 4.332 4.550 0.002 0.000 0.282 17 Y C 2.131 178.059 175.900 0.047 0.000 1.152 17 Y CA 1.819 59.992 58.100 0.122 0.000 1.136 17 Y CB -0.673 37.911 38.460 0.207 0.000 0.975 17 Y HN 0.214 nan 8.280 nan 0.000 0.498 18 A N 0.551 123.294 122.820 -0.128 0.000 1.930 18 A HA -0.158 4.162 4.320 0.001 0.000 0.217 18 A C 2.317 179.795 177.584 -0.176 0.000 1.175 18 A CA 1.678 53.589 52.037 -0.210 0.000 0.627 18 A CB -0.601 18.340 19.000 -0.099 0.000 0.815 18 A HN 0.558 nan 8.150 nan 0.000 0.443 19 R N -0.525 119.887 120.500 -0.147 0.000 2.073 19 R HA -0.069 4.271 4.340 0.001 0.000 0.234 19 R C 2.476 178.662 176.300 -0.190 0.000 1.134 19 R CA 1.248 57.225 56.100 -0.206 0.000 0.952 19 R CB -0.461 29.718 30.300 -0.200 0.000 0.850 19 R HN 0.499 nan 8.270 nan 0.000 0.433 20 A N 1.043 123.844 122.820 -0.032 0.000 1.930 20 A HA -0.131 4.189 4.320 0.001 0.000 0.217 20 A C 2.068 179.802 177.584 0.250 0.000 1.175 20 A CA 0.969 53.127 52.037 0.202 0.000 0.627 20 A CB -0.332 18.845 19.000 0.294 0.000 0.815 20 A HN 0.226 nan 8.150 nan 0.000 0.443 21 L N 0.141 121.380 121.223 0.027 0.000 2.109 21 L HA -0.062 4.279 4.340 0.001 0.000 0.207 21 L C 2.584 179.580 176.870 0.210 0.000 1.086 21 L CA 2.636 57.508 54.840 0.055 0.000 0.760 21 L CB -0.477 41.422 42.059 -0.266 0.000 0.910 21 L HN 0.527 nan 8.230 nan 0.000 0.437 22 T N -4.555 110.007 114.554 0.014 0.000 3.057 22 T HA 0.261 4.611 4.350 0.001 0.000 0.254 22 T C 1.506 175.961 174.700 -0.408 0.000 1.094 22 T CA 0.373 62.442 62.100 -0.053 0.000 1.088 22 T CB -0.099 68.648 68.868 -0.202 0.000 0.934 22 T HN 0.551 nan 8.240 nan 0.000 0.497 23 G N 1.058 109.443 108.800 -0.692 0.000 2.148 23 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 23 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 23 G C -0.273 174.218 174.900 -0.681 0.000 0.981 23 G CA 0.241 44.592 45.100 -1.249 0.000 0.670 23 G HN 0.878 nan 8.290 nan 0.000 0.528 24 D N -1.550 118.560 120.400 -0.483 0.000 2.970 24 D HA 0.445 5.086 4.640 0.001 0.000 0.230 24 D C 1.008 177.120 176.300 -0.313 0.000 1.276 24 D CA -0.376 53.416 54.000 -0.346 0.000 0.910 24 D CB 0.910 41.544 40.800 -0.277 0.000 1.590 24 D HN -0.041 nan 8.370 nan 0.000 0.551 25 Q N 2.944 122.585 119.800 -0.266 0.000 2.020 25 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 25 Q C 1.597 177.481 176.000 -0.193 0.000 0.982 25 Q CA 1.864 57.535 55.803 -0.220 0.000 0.838 25 Q CB -0.063 28.569 28.738 -0.177 0.000 0.899 25 Q HN 0.633 nan 8.270 nan 0.000 0.423 26 A N 0.095 122.809 122.820 -0.176 0.000 1.902 26 A HA -0.173 4.147 4.320 0.001 0.000 0.217 26 A C 2.240 179.709 177.584 -0.192 0.000 1.181 26 A CA 2.039 53.983 52.037 -0.155 0.000 0.623 26 A CB -0.964 17.953 19.000 -0.138 0.000 0.818 26 A HN 0.515 nan 8.150 nan 0.000 0.443 27 T N -0.299 114.084 114.554 -0.285 0.000 2.708 27 T HA -0.029 4.322 4.350 0.001 0.000 0.266 27 T C 2.012 176.298 174.700 -0.690 0.000 1.037 27 T CA 1.481 63.276 62.100 -0.509 0.000 1.146 27 T CB -0.735 67.800 68.868 -0.555 0.000 0.865 27 T HN 0.580 nan 8.240 nan 0.000 0.435 28 G N 1.683 110.205 108.800 -0.464 0.000 2.446 28 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 28 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 28 G C 1.320 176.121 174.900 -0.164 0.000 1.168 28 G CA 1.031 45.937 45.100 -0.323 0.000 0.771 28 G HN 0.373 nan 8.290 nan 0.000 0.551 29 D N -0.626 119.698 120.400 -0.125 0.000 2.117 29 D HA -0.101 4.540 4.640 0.001 0.000 0.197 29 D C 1.953 178.291 176.300 0.063 0.000 0.987 29 D CA 0.960 54.943 54.000 -0.028 0.000 0.829 29 D CB -0.547 40.230 40.800 -0.039 0.000 0.961 29 D HN 0.535 nan 8.370 nan 0.000 0.460 30 H N -0.804 118.207 119.070 -0.098 0.000 2.353 30 H HA -0.167 4.389 4.556 0.001 0.000 0.300 30 H C 1.773 177.179 175.328 0.130 0.000 1.090 30 H CA 1.012 57.059 56.048 -0.002 0.000 1.327 30 H CB 0.123 29.857 29.762 -0.047 0.000 1.383 30 H HN 0.124 nan 8.280 nan 0.000 0.508 31 Y N 0.304 120.423 120.300 -0.301 0.000 2.224 31 Y HA -0.163 4.389 4.550 0.003 0.000 0.289 31 Y C 2.849 178.802 175.900 0.088 0.000 1.146 31 Y CA 0.638 58.369 58.100 -0.616 0.000 1.182 31 Y CB -0.830 36.879 38.460 -1.252 0.000 0.983 31 Y HN 0.092 nan 8.280 nan 0.000 0.524 32 V N 0.117 120.255 119.914 0.374 0.000 2.358 32 V HA -0.271 3.849 4.120 0.001 0.000 0.246 32 V C 2.566 178.820 176.094 0.267 0.000 1.047 32 V CA 1.985 64.509 62.300 0.373 0.000 1.035 32 V CB -0.601 31.335 31.823 0.190 0.000 0.658 32 V HN 0.248 nan 8.190 nan 0.000 0.452 33 R N -0.112 120.512 120.500 0.207 0.000 2.091 33 R HA -0.152 4.189 4.340 0.001 0.000 0.238 33 R C 2.218 178.629 176.300 0.185 0.000 1.136 33 R CA 1.765 57.972 56.100 0.179 0.000 0.959 33 R CB -0.330 30.084 30.300 0.190 0.000 0.856 33 R HN 0.395 nan 8.270 nan 0.000 0.437 34 V N 0.976 121.017 119.914 0.212 0.000 2.343 34 V HA -0.242 3.878 4.120 0.001 0.000 0.247 34 V C 2.493 178.683 176.094 0.161 0.000 1.051 34 V CA 1.955 64.365 62.300 0.185 0.000 1.036 34 V CB -0.733 31.243 31.823 0.255 0.000 0.654 34 V HN 0.558 nan 8.190 nan 0.000 0.451 35 A N -0.171 122.798 122.820 0.249 0.000 1.902 35 A HA -0.203 4.117 4.320 0.001 0.000 0.217 35 A C 2.166 179.840 177.584 0.150 0.000 1.181 35 A CA 2.116 54.270 52.037 0.194 0.000 0.623 35 A CB -0.608 18.593 19.000 0.335 0.000 0.818 35 A HN 0.459 nan 8.150 nan 0.000 0.443 36 L N 0.044 121.364 121.223 0.161 0.000 2.012 36 L HA -0.170 4.171 4.340 0.001 0.000 0.210 36 L C 2.203 179.129 176.870 0.093 0.000 1.073 36 L CA 2.452 57.365 54.840 0.122 0.000 0.748 36 L CB -0.673 41.456 42.059 0.116 0.000 0.891 36 L HN 0.411 nan 8.230 nan 0.000 0.431 37 E N -0.040 120.215 120.200 0.091 0.000 2.110 37 E HA -0.183 4.167 4.350 0.001 0.000 0.193 37 E C 2.168 178.799 176.600 0.051 0.000 0.988 37 E CA 1.263 57.704 56.400 0.069 0.000 0.804 37 E CB -0.405 29.338 29.700 0.072 0.000 0.745 37 E HN 0.663 nan 8.360 nan 0.000 0.458 38 A N 1.281 124.128 122.820 0.044 0.000 1.902 38 A HA -0.126 4.194 4.320 0.001 0.000 0.217 38 A C 2.362 179.963 177.584 0.029 0.000 1.181 38 A CA 0.964 53.013 52.037 0.019 0.000 0.623 38 A CB -0.661 18.333 19.000 -0.010 0.000 0.818 38 A HN 0.144 nan 8.150 nan 0.000 0.443 39 L N -0.796 120.455 121.223 0.047 0.000 2.017 39 L HA -0.180 4.161 4.340 0.001 0.000 0.208 39 L C 3.079 179.979 176.870 0.050 0.000 1.073 39 L CA 1.099 55.970 54.840 0.052 0.000 0.745 39 L CB -0.463 41.639 42.059 0.072 0.000 0.894 39 L HN 0.426 nan 8.230 nan 0.000 0.432 40 A N -0.279 122.573 122.820 0.053 0.000 1.972 40 A HA -0.100 4.221 4.320 0.001 0.000 0.219 40 A C 2.308 179.916 177.584 0.039 0.000 1.169 40 A CA 1.618 53.685 52.037 0.049 0.000 0.635 40 A CB -0.548 18.482 19.000 0.050 0.000 0.810 40 A HN 0.408 nan 8.150 nan 0.000 0.446 41 A N -1.987 120.853 122.820 0.033 0.000 2.218 41 A HA 0.423 4.743 4.320 0.001 0.000 0.209 41 A C 1.763 179.360 177.584 0.021 0.000 1.168 41 A CA 1.145 53.197 52.037 0.025 0.000 0.804 41 A CB -0.787 18.226 19.000 0.021 0.000 0.834 41 A HN 1.846 nan 8.150 nan 0.000 0.482 42 G N -0.389 108.426 108.800 0.024 0.000 2.143 42 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 42 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 42 G C 0.495 175.403 174.900 0.013 0.000 0.991 42 G CA 0.674 45.786 45.100 0.021 0.000 0.689 42 G HN 0.599 nan 8.290 nan 0.000 0.522 43 E N -0.955 119.250 120.200 0.008 0.000 2.208 43 E HA 0.190 4.541 4.350 0.001 0.000 0.193 43 E C 0.972 177.569 176.600 -0.005 0.000 0.988 43 E CA 1.164 57.563 56.400 -0.002 0.000 0.828 43 E CB -0.017 29.676 29.700 -0.011 0.000 0.763 43 E HN 0.731 nan 8.360 nan 0.000 0.478 44 L N -2.547 118.677 121.223 0.002 0.000 2.409 44 L HA 0.576 4.916 4.340 0.001 0.000 0.255 44 L C -0.699 176.181 176.870 0.016 0.000 1.027 44 L CA -1.357 53.486 54.840 0.005 0.000 0.834 44 L CB 1.199 43.258 42.059 -0.001 0.000 1.426 44 L HN -0.400 nan 8.230 nan 0.000 0.411 45 V N 1.182 121.105 119.914 0.015 0.000 2.656 45 V HA 0.467 4.587 4.120 0.001 0.000 0.307 45 V C 0.108 176.216 176.094 0.022 0.000 1.051 45 V CA -0.717 61.595 62.300 0.020 0.000 0.893 45 V CB 1.897 33.728 31.823 0.014 0.000 0.999 45 V HN 0.667 nan 8.190 nan 0.000 0.426 46 L N 3.239 124.482 121.223 0.033 0.000 2.514 46 L HA 0.101 4.441 4.340 0.001 0.000 0.280 46 L C 0.925 177.804 176.870 0.016 0.000 1.223 46 L CA 0.280 55.141 54.840 0.034 0.000 0.864 46 L CB 0.171 42.258 42.059 0.046 0.000 1.118 46 L HN 0.730 nan 8.230 nan 0.000 0.494 47 D N 2.212 122.616 120.400 0.006 0.000 2.493 47 D HA -0.021 4.619 4.640 0.001 0.000 0.240 47 D C 0.684 176.983 176.300 -0.002 0.000 1.142 47 D CA 0.272 54.267 54.000 -0.008 0.000 0.872 47 D CB 1.441 42.228 40.800 -0.020 0.000 1.173 47 D HN 0.674 nan 8.370 nan 0.000 0.467 48 A N 4.362 127.179 122.820 -0.005 0.000 2.119 48 A HA -0.148 4.172 4.320 0.001 0.000 0.217 48 A C 1.372 178.954 177.584 -0.004 0.000 1.153 48 A CA 0.861 52.897 52.037 -0.002 0.000 0.692 48 A CB -0.172 18.826 19.000 -0.004 0.000 0.799 48 A HN 0.812 nan 8.150 nan 0.000 0.458 49 N N -1.053 117.642 118.700 -0.008 0.000 2.194 49 N HA 0.227 4.968 4.740 0.001 0.000 0.231 49 N C -0.384 175.119 175.510 -0.012 0.000 1.247 49 N CA -0.171 52.873 53.050 -0.009 0.000 0.884 49 N CB 0.258 38.738 38.487 -0.012 0.000 1.146 49 N HN 0.317 nan 8.380 nan 0.000 0.516 50 L N 1.591 122.807 121.223 -0.012 0.000 2.352 50 L HA 0.367 4.708 4.340 0.001 0.000 0.269 50 L C 0.871 177.738 176.870 -0.004 0.000 1.034 50 L CA -0.975 53.855 54.840 -0.016 0.000 0.806 50 L CB 1.651 43.693 42.059 -0.028 0.000 1.244 50 L HN 0.104 nan 8.230 nan 0.000 0.447 51 S N 0.565 116.262 115.700 -0.005 0.000 2.563 51 S HA 0.102 4.572 4.470 0.001 0.000 0.284 51 S C -1.953 172.651 174.600 0.006 0.000 1.331 51 S CA -0.859 57.344 58.200 0.005 0.000 1.047 51 S CB 0.668 63.869 63.200 0.001 0.000 0.859 51 S HN 0.417 nan 8.310 nan 0.000 0.514 52 P HA -0.117 nan 4.420 nan 0.000 0.216 52 P C 1.658 178.954 177.300 -0.007 0.000 1.150 52 P CA 1.124 64.256 63.100 0.053 0.000 0.837 52 P CB 0.024 31.805 31.700 0.136 0.000 0.786 53 R N -0.154 120.219 120.500 -0.211 0.000 2.070 53 R HA -0.111 4.229 4.340 0.001 0.000 0.233 53 R C 1.935 178.300 176.300 0.108 0.000 1.137 53 R CA 1.638 57.576 56.100 -0.269 0.000 0.945 53 R CB -0.960 29.036 30.300 -0.508 0.000 0.845 53 R HN -0.025 nan 8.270 nan 0.000 0.430 54 V N 1.109 121.040 119.914 0.029 0.000 2.343 54 V HA -0.236 3.885 4.120 0.001 0.000 0.247 54 V C 2.481 178.558 176.094 -0.029 0.000 1.051 54 V CA 1.950 64.185 62.300 -0.108 0.000 1.036 54 V CB -0.793 30.940 31.823 -0.151 0.000 0.654 54 V HN 0.581 nan 8.190 nan 0.000 0.451 55 A N -0.147 122.682 122.820 0.015 0.000 1.933 55 A HA -0.207 4.114 4.320 0.001 0.000 0.218 55 A C 2.165 179.807 177.584 0.098 0.000 1.175 55 A CA 2.134 54.194 52.037 0.038 0.000 0.628 55 A CB -0.565 18.456 19.000 0.035 0.000 0.814 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 L N -1.573 119.737 121.223 0.145 0.000 2.017 56 L HA -0.117 4.223 4.340 0.001 0.000 0.208 56 L C 2.251 179.249 176.870 0.213 0.000 1.073 56 L CA 1.957 56.903 54.840 0.176 0.000 0.745 56 L CB -0.956 41.214 42.059 0.185 0.000 0.894 56 L HN 0.435 nan 8.230 nan 0.000 0.432 57 Y N -0.031 120.315 120.300 0.077 0.000 2.224 57 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 57 Y C 2.906 178.901 175.900 0.158 0.000 1.146 57 Y CA 1.895 60.049 58.100 0.091 0.000 1.182 57 Y CB -0.480 37.884 38.460 -0.160 0.000 0.983 57 Y HN 0.229 nan 8.280 nan 0.000 0.524 58 R N -0.036 120.564 120.500 0.168 0.000 2.091 58 R HA -0.153 4.187 4.340 0.001 0.000 0.238 58 R C 2.048 178.469 176.300 0.202 0.000 1.136 58 R CA 1.740 57.910 56.100 0.116 0.000 0.959 58 R CB -0.575 29.736 30.300 0.018 0.000 0.856 58 R HN 0.198 nan 8.270 nan 0.000 0.437 59 V N 0.836 120.861 119.914 0.184 0.000 2.295 59 V HA -0.250 3.871 4.120 0.001 0.000 0.246 59 V C 2.038 178.261 176.094 0.215 0.000 1.049 59 V CA 2.019 64.414 62.300 0.158 0.000 1.024 59 V CB -0.666 31.233 31.823 0.127 0.000 0.648 59 V HN 0.351 nan 8.190 nan 0.000 0.447 60 F N 0.356 120.415 119.950 0.181 0.000 2.126 60 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 60 F C 2.495 178.468 175.800 0.287 0.000 1.096 60 F CA 2.150 60.310 58.000 0.267 0.000 1.255 60 F CB -0.427 38.729 39.000 0.260 0.000 0.997 60 F HN 0.271 nan 8.300 nan 0.000 0.479 61 H N -0.763 118.543 119.070 0.393 0.000 2.389 61 H HA -0.058 4.499 4.556 0.001 0.000 0.299 61 H C 2.335 177.712 175.328 0.081 0.000 1.081 61 H CA 0.957 57.167 56.048 0.270 0.000 1.345 61 H CB -0.315 29.609 29.762 0.271 0.000 1.393 61 H HN 0.412 nan 8.280 nan 0.000 0.520 62 A N 1.131 124.052 122.820 0.169 0.000 1.902 62 A HA -0.131 4.190 4.320 0.001 0.000 0.217 62 A C 2.516 180.007 177.584 -0.155 0.000 1.181 62 A CA 1.171 53.240 52.037 0.054 0.000 0.623 62 A CB -0.648 18.417 19.000 0.108 0.000 0.818 62 A HN 0.264 nan 8.150 nan 0.000 0.443 63 I N -3.123 117.277 120.570 -0.284 0.000 2.233 63 I HA -0.234 3.936 4.170 0.001 0.000 0.243 63 I C 2.263 177.875 176.117 -0.842 0.000 1.093 63 I CA 1.306 62.215 61.300 -0.652 0.000 1.380 63 I CB -0.217 37.238 38.000 -0.908 0.000 1.067 63 I HN 0.549 nan 8.210 nan 0.000 0.413 64 W N -0.692 120.337 121.300 -0.451 0.000 2.842 64 W HA 0.304 4.966 4.660 0.004 0.000 0.267 64 W C 1.230 177.549 176.519 -0.333 0.000 1.219 64 W CA -0.136 56.890 57.345 -0.532 0.000 1.458 64 W CB 0.384 29.324 29.460 -0.866 0.000 1.006 64 W HN -0.139 nan 8.180 nan 0.000 0.603 65 L N -0.171 121.016 121.223 -0.059 0.000 3.289 65 L HA 0.268 4.609 4.340 0.001 0.000 0.291 65 L C 0.936 177.809 176.870 0.005 0.000 1.279 65 L CA 0.123 54.951 54.840 -0.019 0.000 1.025 65 L CB 0.378 42.377 42.059 -0.100 0.000 1.413 65 L HN -0.238 nan 8.230 nan 0.000 0.593 66 S N -1.062 114.596 115.700 -0.070 0.000 2.554 66 S HA 0.146 4.616 4.470 0.001 0.000 0.226 66 S C 0.856 175.370 174.600 -0.143 0.000 0.980 66 S CA -0.205 57.940 58.200 -0.093 0.000 0.939 66 S CB 0.409 63.516 63.200 -0.155 0.000 0.832 66 S HN 0.252 nan 8.310 nan 0.000 0.486 67 S N 1.400 117.023 115.700 -0.128 0.000 2.546 67 S HA 0.380 4.851 4.470 0.001 0.000 0.290 67 S C 1.376 175.946 174.600 -0.051 0.000 1.290 67 S CA 0.753 58.888 58.200 -0.110 0.000 1.069 67 S CB 0.514 63.679 63.200 -0.058 0.000 0.846 67 S HN 0.746 nan 8.310 nan 0.000 0.495 68 G N 1.346 110.122 108.800 -0.040 0.000 2.175 68 G HA2 -0.127 3.834 3.960 0.001 0.000 0.244 68 G HA3 -0.127 3.834 3.960 0.001 0.000 0.244 68 G C 0.229 175.115 174.900 -0.023 0.000 0.982 68 G CA 0.016 45.108 45.100 -0.014 0.000 0.641 68 G HN 1.110 nan 8.290 nan 0.000 0.527 75 H N 2.238 121.309 119.070 0.001 0.000 2.742 75 H HA 0.417 4.974 4.556 0.001 0.000 0.302 75 H C -0.650 174.672 175.328 -0.010 0.000 1.069 75 H CA -0.764 55.282 56.048 -0.004 0.000 1.446 75 H CB 0.504 30.265 29.762 -0.002 0.000 1.462 75 H HN 0.117 nan 8.280 nan 0.000 0.499 76 D N 4.486 125.088 120.400 0.337 0.000 2.458 76 D HA -0.032 4.608 4.640 0.001 0.000 0.243 76 D C -0.147 176.224 176.300 0.118 0.000 1.146 76 D CA 0.737 54.842 54.000 0.175 0.000 0.877 76 D CB 1.047 41.904 40.800 0.095 0.000 1.176 76 D HN 0.603 nan 8.370 nan 0.000 0.461 77 Q N 1.103 120.885 119.800 -0.030 0.000 2.268 77 Q HA 0.478 4.819 4.340 0.001 0.000 0.266 77 Q C 0.032 175.918 176.000 -0.190 0.000 1.006 77 Q CA -0.766 54.925 55.803 -0.186 0.000 0.824 77 Q CB 1.714 30.263 28.738 -0.315 0.000 1.306 77 Q HN 0.481 nan 8.270 nan 0.000 0.424 78 G N 3.395 112.007 108.800 -0.313 0.000 2.618 78 G HA2 0.172 4.133 3.960 0.001 0.000 0.222 78 G HA3 0.172 4.133 3.960 0.001 0.000 0.222 78 G C 0.199 174.924 174.900 -0.291 0.000 1.520 78 G CA -0.316 44.586 45.100 -0.329 0.000 0.930 78 G HN 0.497 nan 8.290 nan 0.000 0.547 79 L N 1.348 122.336 121.223 -0.391 0.000 2.483 79 L HA 0.280 4.620 4.340 0.001 0.000 0.276 79 L C -0.009 176.651 176.870 -0.351 0.000 1.213 79 L CA -0.086 54.612 54.840 -0.236 0.000 0.843 79 L CB 0.537 42.487 42.059 -0.182 0.000 1.107 79 L HN 0.381 nan 8.230 nan 0.000 0.487 80 H N 0.191 119.209 119.070 -0.086 0.000 2.797 80 H HA 0.361 4.917 4.556 0.001 0.000 0.362 80 H C 0.578 175.887 175.328 -0.032 0.000 1.183 80 H CA -0.115 55.896 56.048 -0.061 0.000 1.197 80 H CB 1.628 31.355 29.762 -0.059 0.000 1.835 80 H HN 0.600 nan 8.280 nan 0.000 0.567 81 A N 0.713 123.586 122.820 0.089 0.000 1.978 81 A HA -0.118 4.202 4.320 0.001 0.000 0.220 81 A C 2.283 179.899 177.584 0.052 0.000 1.170 81 A CA 1.921 53.988 52.037 0.050 0.000 0.636 81 A CB -1.226 17.798 19.000 0.040 0.000 0.810 81 A HN 0.819 nan 8.150 nan 0.000 0.448 82 G N -0.591 108.245 108.800 0.060 0.000 2.598 82 G HA2 0.031 3.991 3.960 0.001 0.000 0.215 82 G HA3 0.031 3.991 3.960 0.001 0.000 0.215 82 G C 0.060 174.986 174.900 0.044 0.000 1.131 82 G CA 0.277 45.403 45.100 0.042 0.000 0.785 82 G HN 0.440 nan 8.290 nan 0.000 0.539 83 D N 0.795 121.228 120.400 0.054 0.000 2.382 83 D HA 0.099 4.739 4.640 0.001 0.000 0.245 83 D C 0.695 177.031 176.300 0.061 0.000 1.120 83 D CA -0.341 53.691 54.000 0.054 0.000 0.890 83 D CB 1.137 41.971 40.800 0.056 0.000 1.201 83 D HN -0.088 nan 8.370 nan 0.000 0.433 84 D N 1.600 122.038 120.400 0.065 0.000 2.116 84 D HA -0.175 4.465 4.640 0.001 0.000 0.193 84 D C 1.829 178.183 176.300 0.091 0.000 0.998 84 D CA 1.481 55.523 54.000 0.071 0.000 0.836 84 D CB -0.106 40.736 40.800 0.069 0.000 0.951 84 D HN 0.488 nan 8.370 nan 0.000 0.449 85 A N 0.905 123.794 122.820 0.115 0.000 1.933 85 A HA -0.034 4.287 4.320 0.001 0.000 0.218 85 A C 2.307 179.970 177.584 0.131 0.000 1.175 85 A CA 2.170 54.298 52.037 0.153 0.000 0.628 85 A CB -0.603 18.526 19.000 0.215 0.000 0.814 85 A HN 0.247 nan 8.150 nan 0.000 0.444 86 A N -0.627 122.250 122.820 0.095 0.000 1.930 86 A HA -0.183 4.138 4.320 0.001 0.000 0.217 86 A C 2.108 179.735 177.584 0.072 0.000 1.175 86 A CA 1.543 53.622 52.037 0.071 0.000 0.627 86 A CB -0.529 18.494 19.000 0.039 0.000 0.815 86 A HN 0.652 nan 8.150 nan 0.000 0.443 87 Q N -0.937 118.905 119.800 0.069 0.000 2.084 87 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 87 Q C 2.344 178.390 176.000 0.077 0.000 0.978 87 Q CA 1.716 57.558 55.803 0.064 0.000 0.844 87 Q CB -0.218 28.554 28.738 0.056 0.000 0.898 87 Q HN 0.724 nan 8.270 nan 0.000 0.426 88 R N 0.578 121.133 120.500 0.091 0.000 2.073 88 R HA -0.068 4.272 4.340 0.001 0.000 0.234 88 R C 0.832 177.209 176.300 0.128 0.000 1.134 88 R CA 0.481 56.645 56.100 0.106 0.000 0.952 88 R CB -0.234 30.134 30.300 0.113 0.000 0.850 88 R HN 0.060 nan 8.270 nan 0.000 0.433 92 I N -1.921 118.767 120.570 0.198 0.000 3.228 92 I HA 0.675 4.846 4.170 0.001 0.000 0.279 92 I C 1.201 177.442 176.117 0.207 0.000 1.221 92 I CA 1.000 62.489 61.300 0.316 0.000 1.458 92 I CB 1.266 39.516 38.000 0.417 0.000 1.105 92 I HN 0.347 nan 8.210 nan 0.000 0.445 93 A N 3.290 126.197 122.820 0.145 0.000 3.297 93 A HA 0.559 4.880 4.320 0.001 0.000 0.304 93 A C -2.576 175.054 177.584 0.076 0.000 0.963 93 A CA -1.177 50.920 52.037 0.100 0.000 0.935 93 A CB -0.528 18.558 19.000 0.145 0.000 1.093 93 A HN 0.156 nan 8.150 nan 0.000 0.480 94 P HA 0.119 nan 4.420 nan 0.000 0.272 94 P C 0.635 177.976 177.300 0.068 0.000 1.240 94 P CA -0.240 62.886 63.100 0.044 0.000 0.791 94 P CB 0.850 32.556 31.700 0.010 0.000 0.978 95 R N 0.535 121.083 120.500 0.080 0.000 2.127 95 R HA -0.130 4.210 4.340 0.001 0.000 0.238 95 R C 2.493 178.854 176.300 0.101 0.000 1.134 95 R CA 2.244 58.411 56.100 0.112 0.000 0.975 95 R CB -0.713 29.644 30.300 0.095 0.000 0.865 95 R HN 0.646 nan 8.270 nan 0.000 0.447 96 S N 0.588 116.322 115.700 0.057 0.000 2.370 96 S HA -0.201 4.270 4.470 0.001 0.000 0.226 96 S C 1.987 176.635 174.600 0.080 0.000 1.033 96 S CA 1.200 59.428 58.200 0.047 0.000 1.011 96 S CB -0.238 62.961 63.200 -0.002 0.000 0.852 96 S HN 0.157 nan 8.310 nan 0.000 0.457 97 R N 1.513 122.040 120.500 0.045 0.000 2.090 97 R HA 0.099 4.440 4.340 0.001 0.000 0.228 97 R C 2.490 178.913 176.300 0.206 0.000 1.110 97 R CA 1.568 57.706 56.100 0.062 0.000 0.973 97 R CB -0.803 29.445 30.300 -0.087 0.000 0.869 97 R HN 0.667 nan 8.270 nan 0.000 0.440 98 Q N -0.692 119.244 119.800 0.227 0.000 2.061 98 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 98 Q C 2.107 178.313 176.000 0.345 0.000 0.984 98 Q CA 1.949 57.977 55.803 0.376 0.000 0.846 98 Q CB -0.303 28.701 28.738 0.445 0.000 0.902 98 Q HN 0.428 nan 8.270 nan 0.000 0.421 99 A N 0.508 123.465 122.820 0.229 0.000 1.908 99 A HA -0.208 4.112 4.320 0.001 0.000 0.218 99 A C 1.903 179.582 177.584 0.158 0.000 1.181 99 A CA 1.306 53.430 52.037 0.144 0.000 0.627 99 A CB -0.807 18.244 19.000 0.087 0.000 0.818 99 A HN 0.450 nan 8.150 nan 0.000 0.445 100 F N 0.516 120.508 119.950 0.070 0.000 2.102 100 F HA -0.104 4.423 4.527 0.000 0.000 0.298 100 F C 1.937 177.804 175.800 0.112 0.000 1.105 100 F CA 1.677 59.712 58.000 0.059 0.000 1.239 100 F CB -0.201 38.814 39.000 0.025 0.000 0.991 100 F HN 0.130 nan 8.300 nan 0.000 0.474 101 L N -0.336 121.044 121.223 0.262 0.000 2.093 101 L HA -0.220 4.121 4.340 0.001 0.000 0.208 101 L C 2.458 179.457 176.870 0.214 0.000 1.085 101 L CA 0.994 55.986 54.840 0.254 0.000 0.755 101 L CB -0.798 41.529 42.059 0.447 0.000 0.904 101 L HN 0.226 nan 8.230 nan 0.000 0.435 102 L N -0.380 120.981 121.223 0.230 0.000 2.079 102 L HA -0.211 4.130 4.340 0.001 0.000 0.210 102 L C 2.782 179.697 176.870 0.076 0.000 1.081 102 L CA 1.990 56.902 54.840 0.120 0.000 0.752 102 L CB -0.817 41.252 42.059 0.016 0.000 0.896 102 L HN 0.497 nan 8.230 nan 0.000 0.433 103 T N -3.469 111.063 114.554 -0.036 0.000 2.837 103 T HA 0.066 4.417 4.350 0.001 0.000 0.248 103 T C 1.940 176.520 174.700 -0.199 0.000 1.033 103 T CA 0.589 62.628 62.100 -0.102 0.000 1.150 103 T CB -0.382 68.418 68.868 -0.115 0.000 0.865 103 T HN 0.221 nan 8.240 nan 0.000 0.425 104 A N 1.012 123.602 122.820 -0.383 0.000 1.897 104 A HA 0.277 4.597 4.320 0.001 0.000 0.215 104 A C 2.303 179.762 177.584 -0.210 0.000 1.181 104 A CA 1.313 53.101 52.037 -0.415 0.000 0.620 104 A CB -0.798 17.652 19.000 -0.917 0.000 0.821 104 A HN 0.428 nan 8.150 nan 0.000 0.443 105 L N -1.027 120.118 121.223 -0.129 0.000 2.102 105 L HA 0.088 4.428 4.340 0.001 0.000 0.202 105 L C 1.759 178.624 176.870 -0.009 0.000 1.076 105 L CA 1.724 56.572 54.840 0.014 0.000 0.761 105 L CB -0.235 41.914 42.059 0.149 0.000 0.921 105 L HN 0.259 nan 8.230 nan 0.000 0.444 106 E N -0.376 119.791 120.200 -0.055 0.000 2.452 106 E HA 0.213 4.564 4.350 0.001 0.000 0.197 106 E C 1.411 177.746 176.600 -0.441 0.000 1.022 106 E CA 0.688 56.963 56.400 -0.209 0.000 0.890 106 E CB 0.169 29.731 29.700 -0.230 0.000 0.918 106 E HN 0.497 nan 8.360 nan 0.000 0.496 107 G N 1.609 110.227 108.800 -0.304 0.000 2.143 107 G HA2 -0.285 3.676 3.960 0.001 0.000 0.248 107 G HA3 -0.285 3.676 3.960 0.001 0.000 0.248 107 G C 0.014 174.716 174.900 -0.330 0.000 0.991 107 G CA 0.059 44.982 45.100 -0.294 0.000 0.689 107 G HN 0.140 nan 8.290 nan 0.000 0.522 108 F N 1.908 121.730 119.950 -0.213 0.000 2.459 108 F HA 0.466 4.993 4.527 0.000 0.000 0.346 108 F C 1.773 177.486 175.800 -0.146 0.000 1.128 108 F CA 0.361 58.235 58.000 -0.210 0.000 1.268 108 F CB 0.550 39.383 39.000 -0.280 0.000 1.161 108 F HN 0.226 nan 8.300 nan 0.000 0.583 109 T N 0.334 114.951 114.554 0.105 0.000 2.813 109 T HA 0.159 4.510 4.350 0.001 0.000 0.297 109 T C -1.926 172.799 174.700 0.042 0.000 1.036 109 T CA -1.430 60.704 62.100 0.057 0.000 1.044 109 T CB 1.041 69.947 68.868 0.064 0.000 0.993 109 T HN 0.300 nan 8.240 nan 0.000 0.535 110 P HA -0.058 nan 4.420 nan 0.000 0.216 110 P C 1.648 178.947 177.300 -0.003 0.000 1.150 110 P CA 1.118 64.180 63.100 -0.063 0.000 0.837 110 P CB -0.249 31.335 31.700 -0.194 0.000 0.786 111 T N -0.507 114.137 114.554 0.150 0.000 2.746 111 T HA -0.151 4.199 4.350 0.001 0.000 0.267 111 T C 1.622 176.329 174.700 0.012 0.000 1.039 111 T CA 1.336 63.524 62.100 0.147 0.000 1.142 111 T CB -0.632 68.325 68.868 0.149 0.000 0.866 111 T HN 0.324 nan 8.240 nan 0.000 0.444 112 E N 1.011 121.199 120.200 -0.020 0.000 2.051 112 E HA -0.063 4.287 4.350 0.001 0.000 0.192 112 E C 2.577 179.005 176.600 -0.286 0.000 0.991 112 E CA 0.981 57.304 56.400 -0.129 0.000 0.799 112 E CB -0.231 29.446 29.700 -0.039 0.000 0.748 112 E HN 0.463 nan 8.360 nan 0.000 0.449 113 A N 1.461 124.140 122.820 -0.235 0.000 1.940 113 A HA -0.163 4.157 4.320 0.001 0.000 0.219 113 A C 2.385 179.840 177.584 -0.214 0.000 1.176 113 A CA 1.716 53.585 52.037 -0.280 0.000 0.631 113 A CB -0.652 18.254 19.000 -0.156 0.000 0.814 113 A HN 0.303 nan 8.150 nan 0.000 0.446 114 A N -0.774 121.966 122.820 -0.133 0.000 1.933 114 A HA -0.218 4.102 4.320 0.001 0.000 0.218 114 A C 2.090 179.619 177.584 -0.092 0.000 1.175 114 A CA 1.799 53.786 52.037 -0.084 0.000 0.628 114 A CB -0.507 18.482 19.000 -0.018 0.000 0.814 114 A HN 0.635 nan 8.150 nan 0.000 0.444 115 Q N -0.550 119.177 119.800 -0.121 0.000 2.119 115 Q HA -0.002 4.339 4.340 0.001 0.000 0.201 115 Q C 1.899 177.805 176.000 -0.157 0.000 0.972 115 Q CA 1.407 57.139 55.803 -0.119 0.000 0.847 115 Q CB -0.265 28.402 28.738 -0.118 0.000 0.903 115 Q HN 0.755 nan 8.270 nan 0.000 0.433 116 I N -0.035 120.377 120.570 -0.263 0.000 2.252 116 I HA -0.236 3.934 4.170 0.001 0.000 0.245 116 I C 1.677 177.620 176.117 -0.291 0.000 1.102 116 I CA 1.044 62.142 61.300 -0.337 0.000 1.385 116 I CB -0.018 37.640 38.000 -0.570 0.000 1.064 116 I HN 0.182 nan 8.210 nan 0.000 0.414 117 L N -0.191 120.903 121.223 -0.215 0.000 2.492 117 L HA -0.002 4.339 4.340 0.001 0.000 0.223 117 L C 0.332 177.210 176.870 0.014 0.000 1.132 117 L CA 0.171 54.972 54.840 -0.066 0.000 0.850 117 L CB -0.287 41.753 42.059 -0.033 0.000 0.966 117 L HN 0.249 nan 8.230 nan 0.000 0.454 118 D N 0.282 120.677 120.400 -0.009 0.000 2.705 118 D HA -0.181 4.460 4.640 0.001 0.000 0.240 118 D C -0.391 175.927 176.300 0.030 0.000 1.137 118 D CA 0.712 54.727 54.000 0.026 0.000 0.677 118 D CB -0.989 39.869 40.800 0.096 0.000 1.049 118 D HN 0.461 nan 8.370 nan 0.000 0.427 119 C N -0.450 118.856 119.300 0.010 0.000 3.318 119 C HA 0.903 5.363 4.460 0.001 0.000 0.329 119 C C 0.056 175.058 174.990 0.020 0.000 1.449 119 C CA -0.351 58.677 59.018 0.017 0.000 1.397 119 C CB 1.371 29.119 27.740 0.013 0.000 1.810 119 C HN 0.431 nan 8.230 nan 0.000 0.449 120 D N -0.348 120.072 120.400 0.033 0.000 2.432 120 D HA 0.239 4.880 4.640 0.001 0.000 0.258 120 D C 0.521 176.873 176.300 0.087 0.000 1.146 120 D CA -0.965 53.076 54.000 0.067 0.000 1.015 120 D CB 0.230 41.074 40.800 0.073 0.000 1.107 120 D HN 0.549 nan 8.370 nan 0.000 0.529 121 F N 0.266 120.212 119.950 -0.008 0.000 2.102 121 F HA 0.026 4.553 4.527 0.001 0.000 0.298 121 F C 2.322 178.122 175.800 0.001 0.000 1.105 121 F CA 2.415 60.411 58.000 -0.007 0.000 1.239 121 F CB -0.456 38.539 39.000 -0.008 0.000 0.991 121 F HN 0.465 nan 8.300 nan 0.000 0.474 122 G N -0.634 108.274 108.800 0.180 0.000 2.440 122 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 122 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 122 G C 1.415 176.303 174.900 -0.020 0.000 1.154 122 G CA 1.099 46.249 45.100 0.083 0.000 0.767 122 G HN 0.425 nan 8.290 nan 0.000 0.552 123 E N 0.273 120.465 120.200 -0.013 0.000 2.072 123 E HA -0.073 4.277 4.350 0.001 0.000 0.191 123 E C 2.579 179.141 176.600 -0.064 0.000 0.985 123 E CA 0.973 57.358 56.400 -0.024 0.000 0.801 123 E CB -0.428 29.271 29.700 -0.001 0.000 0.750 123 E HN 0.182 nan 8.360 nan 0.000 0.452 124 V N 1.498 121.339 119.914 -0.122 0.000 2.332 124 V HA -0.241 3.880 4.120 0.001 0.000 0.248 124 V C 2.275 178.261 176.094 -0.181 0.000 1.055 124 V CA 2.179 64.383 62.300 -0.160 0.000 1.038 124 V CB -0.559 31.117 31.823 -0.244 0.000 0.651 124 V HN 0.309 nan 8.190 nan 0.000 0.450 125 E N -0.080 119.955 120.200 -0.275 0.000 2.077 125 E HA -0.230 4.120 4.350 0.001 0.000 0.193 125 E C 2.319 178.869 176.600 -0.083 0.000 0.989 125 E CA 1.153 57.429 56.400 -0.207 0.000 0.800 125 E CB -0.337 29.224 29.700 -0.231 0.000 0.746 125 E HN 0.530 nan 8.360 nan 0.000 0.452 126 R N 0.729 121.194 120.500 -0.059 0.000 2.073 126 R HA -0.088 4.253 4.340 0.001 0.000 0.234 126 R C 2.590 178.882 176.300 -0.014 0.000 1.134 126 R CA 0.894 56.980 56.100 -0.024 0.000 0.952 126 R CB -0.238 30.054 30.300 -0.013 0.000 0.850 126 R HN 0.125 nan 8.270 nan 0.000 0.433 127 L N 0.425 121.640 121.223 -0.013 0.000 2.017 127 L HA -0.206 4.135 4.340 0.001 0.000 0.208 127 L C 2.492 179.382 176.870 0.033 0.000 1.073 127 L CA 1.341 56.187 54.840 0.010 0.000 0.745 127 L CB -0.381 41.689 42.059 0.019 0.000 0.894 127 L HN 0.258 nan 8.230 nan 0.000 0.432 128 I N -0.230 120.363 120.570 0.040 0.000 2.226 128 I HA -0.227 3.943 4.170 0.001 0.000 0.245 128 I C 2.626 178.800 176.117 0.095 0.000 1.100 128 I CA 1.482 62.851 61.300 0.116 0.000 1.374 128 I CB -0.860 37.187 38.000 0.078 0.000 1.057 128 I HN 0.290 nan 8.210 nan 0.000 0.413 129 G N 0.335 109.155 108.800 0.035 0.000 2.418 129 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 129 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 129 G C 1.252 176.143 174.900 -0.016 0.000 1.158 129 G CA 0.971 46.079 45.100 0.014 0.000 0.771 129 G HN 0.277 nan 8.290 nan 0.000 0.545 130 D N 0.957 121.345 120.400 -0.020 0.000 2.097 130 D HA -0.033 4.607 4.640 0.001 0.000 0.195 130 D C 2.843 179.088 176.300 -0.092 0.000 0.989 130 D CA 1.347 55.321 54.000 -0.044 0.000 0.827 130 D CB -0.516 40.265 40.800 -0.031 0.000 0.966 130 D HN 0.291 nan 8.370 nan 0.000 0.456 131 A N 0.565 123.322 122.820 -0.105 0.000 1.902 131 A HA -0.229 4.092 4.320 0.001 0.000 0.217 131 A C 2.130 179.462 177.584 -0.420 0.000 1.181 131 A CA 1.795 53.684 52.037 -0.248 0.000 0.623 131 A CB -0.710 18.174 19.000 -0.194 0.000 0.818 131 A HN 0.260 nan 8.150 nan 0.000 0.443 132 Q N -0.534 119.083 119.800 -0.304 0.000 2.084 132 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 132 Q C 2.182 178.065 176.000 -0.195 0.000 0.978 132 Q CA 1.641 57.276 55.803 -0.279 0.000 0.844 132 Q CB -0.344 28.383 28.738 -0.018 0.000 0.898 132 Q HN 0.619 nan 8.270 nan 0.000 0.426 133 A N 0.725 123.466 122.820 -0.131 0.000 1.902 133 A HA -0.230 4.090 4.320 0.001 0.000 0.217 133 A C 1.777 179.291 177.584 -0.115 0.000 1.181 133 A CA 1.681 53.660 52.037 -0.097 0.000 0.623 133 A CB -0.525 18.436 19.000 -0.066 0.000 0.818 133 A HN 0.531 nan 8.150 nan 0.000 0.443 134 E N -0.348 119.763 120.200 -0.148 0.000 2.077 134 E HA -0.152 4.199 4.350 0.001 0.000 0.193 134 E C 1.882 178.391 176.600 -0.153 0.000 0.989 134 E CA 1.314 57.630 56.400 -0.140 0.000 0.800 134 E CB -0.285 29.315 29.700 -0.166 0.000 0.746 134 E HN 0.704 nan 8.360 nan 0.000 0.452 135 I N 1.431 121.857 120.570 -0.240 0.000 2.252 135 I HA -0.236 3.935 4.170 0.001 0.000 0.245 135 I C 1.709 177.754 176.117 -0.121 0.000 1.102 135 I CA 0.946 62.118 61.300 -0.214 0.000 1.385 135 I CB -0.165 37.608 38.000 -0.378 0.000 1.064 135 I HN 0.002 nan 8.210 nan 0.000 0.414 136 D N 1.139 121.465 120.400 -0.123 0.000 2.218 136 D HA -0.113 4.527 4.640 0.001 0.000 0.204 136 D C 2.112 178.368 176.300 -0.074 0.000 0.976 136 D CA 1.307 55.256 54.000 -0.085 0.000 0.853 136 D CB -0.099 40.658 40.800 -0.071 0.000 0.939 136 D HN 0.336 nan 8.370 nan 0.000 0.481 137 A N 0.623 123.402 122.820 -0.068 0.000 2.206 137 A HA -0.058 4.262 4.320 0.001 0.000 0.211 137 A C 0.861 178.426 177.584 -0.032 0.000 1.158 137 A CA 0.148 52.155 52.037 -0.049 0.000 0.761 137 A CB -0.305 18.668 19.000 -0.045 0.000 0.801 137 A HN 0.144 nan 8.150 nan 0.000 0.473 138 E N 0.148 120.335 120.200 -0.021 0.000 2.442 138 E HA 0.163 4.514 4.350 0.001 0.000 0.262 138 E C -0.580 176.038 176.600 0.029 0.000 1.004 138 E CA -0.143 56.269 56.400 0.020 0.000 0.928 138 E CB 0.411 30.146 29.700 0.058 0.000 0.937 138 E HN 0.428 nan 8.360 nan 0.000 0.446 139 L N 2.221 123.472 121.223 0.045 0.000 2.456 139 L HA 0.109 4.450 4.340 0.001 0.000 0.272 139 L C 0.614 177.552 176.870 0.112 0.000 1.189 139 L CA -0.484 54.382 54.840 0.043 0.000 0.846 139 L CB 0.362 42.440 42.059 0.031 0.000 1.111 139 L HN 0.600 nan 8.230 nan 0.000 0.475 140 A N 2.523 125.375 122.820 0.052 0.000 2.546 140 A HA 0.356 4.676 4.320 0.001 0.000 0.243 140 A C 0.376 178.085 177.584 0.208 0.000 1.063 140 A CA 0.360 52.470 52.037 0.122 0.000 0.757 140 A CB -0.023 18.983 19.000 0.010 0.000 0.991 140 A HN 0.773 nan 8.150 nan 0.000 0.503 141 T N 0.759 115.529 114.554 0.360 0.000 2.906 141 T HA 0.553 4.903 4.350 0.001 0.000 0.295 141 T C -0.568 174.155 174.700 0.037 0.000 1.075 141 T CA -0.790 61.363 62.100 0.088 0.000 1.005 141 T CB 1.147 69.991 68.868 -0.039 0.000 1.136 141 T HN 0.647 nan 8.240 nan 0.000 0.498 142 E N 1.152 121.350 120.200 -0.005 0.000 2.289 142 E HA 0.507 4.857 4.350 0.001 0.000 0.278 142 E C -0.765 175.804 176.600 -0.051 0.000 1.032 142 E CA -0.667 55.725 56.400 -0.014 0.000 0.854 142 E CB 1.428 31.121 29.700 -0.012 0.000 1.046 142 E HN 0.434 nan 8.360 nan 0.000 0.409 143 V N 4.339 124.224 119.914 -0.047 0.000 2.540 143 V HA 0.255 4.376 4.120 0.001 0.000 0.302 143 V C -0.643 175.420 176.094 -0.053 0.000 1.035 143 V CA -0.914 61.342 62.300 -0.073 0.000 0.873 143 V CB 1.545 33.316 31.823 -0.087 0.000 0.992 143 V HN 0.469 nan 8.190 nan 0.000 0.428 144 L N 6.435 127.622 121.223 -0.060 0.000 2.295 144 L HA 0.676 5.017 4.340 0.001 0.000 0.285 144 L C -0.583 176.255 176.870 -0.054 0.000 1.035 144 L CA 0.221 55.033 54.840 -0.047 0.000 0.806 144 L CB 1.114 43.147 42.059 -0.044 0.000 1.214 144 L HN 0.550 nan 8.230 nan 0.000 0.426 145 I N 6.113 126.660 120.570 -0.038 0.000 2.377 145 I HA 0.390 4.560 4.170 0.001 0.000 0.293 145 I C -0.574 175.535 176.117 -0.014 0.000 0.987 145 I CA -0.371 60.910 61.300 -0.032 0.000 1.185 145 I CB 1.565 39.552 38.000 -0.023 0.000 1.341 145 I HN 0.499 nan 8.210 nan 0.000 0.455 146 I N 5.798 126.363 120.570 -0.009 0.000 2.405 146 I HA 0.422 4.592 4.170 0.001 0.000 0.280 146 I C -0.631 175.507 176.117 0.036 0.000 1.027 146 I CA -0.265 61.042 61.300 0.011 0.000 1.161 146 I CB 1.157 39.161 38.000 0.007 0.000 1.300 146 I HN 0.496 nan 8.210 nan 0.000 0.463 147 E N 4.673 124.899 120.200 0.042 0.000 2.397 147 E HA 0.187 4.537 4.350 0.001 0.000 0.293 147 E C -0.729 175.900 176.600 0.049 0.000 0.930 147 E CA -0.496 55.940 56.400 0.060 0.000 0.793 147 E CB 1.329 31.078 29.700 0.081 0.000 1.259 147 E HN 0.527 nan 8.360 nan 0.000 0.406 148 D N 2.849 123.278 120.400 0.048 0.000 2.392 148 D HA 0.022 4.663 4.640 0.001 0.000 0.206 148 D C -0.356 175.966 176.300 0.037 0.000 1.046 148 D CA 0.067 54.090 54.000 0.038 0.000 0.865 148 D CB 0.208 41.029 40.800 0.034 0.000 0.969 148 D HN 0.446 nan 8.370 nan 0.000 0.509 149 E N 2.274 122.499 120.200 0.041 0.000 2.217 149 E HA 0.079 4.430 4.350 0.001 0.000 0.279 149 E C -1.519 175.105 176.600 0.040 0.000 1.068 149 E CA -1.482 54.938 56.400 0.034 0.000 0.882 149 E CB 1.562 31.277 29.700 0.025 0.000 1.039 149 E HN 0.143 nan 8.360 nan 0.000 0.418 150 P HA -0.128 nan 4.420 nan 0.000 0.217 150 P C 1.408 178.734 177.300 0.043 0.000 1.151 150 P CA 0.699 63.820 63.100 0.035 0.000 0.828 150 P CB 0.274 31.989 31.700 0.026 0.000 0.788 151 V N 0.657 120.594 119.914 0.037 0.000 2.358 151 V HA -0.197 3.924 4.120 0.001 0.000 0.246 151 V C 2.663 178.804 176.094 0.079 0.000 1.047 151 V CA 1.423 63.750 62.300 0.044 0.000 1.035 151 V CB -1.025 30.813 31.823 0.025 0.000 0.658 151 V HN -0.023 nan 8.190 nan 0.000 0.452 152 I N 0.704 121.323 120.570 0.080 0.000 2.226 152 I HA -0.197 3.973 4.170 0.001 0.000 0.245 152 I C 2.732 178.993 176.117 0.240 0.000 1.100 152 I CA 1.923 63.322 61.300 0.164 0.000 1.374 152 I CB -1.708 36.337 38.000 0.075 0.000 1.057 152 I HN 0.306 nan 8.210 nan 0.000 0.413 153 A N 1.013 123.915 122.820 0.136 0.000 1.883 153 A HA -0.143 4.178 4.320 0.001 0.000 0.217 153 A C 2.572 180.201 177.584 0.075 0.000 1.186 153 A CA 2.203 54.299 52.037 0.098 0.000 0.624 153 A CB -0.832 18.204 19.000 0.061 0.000 0.822 153 A HN 0.421 nan 8.150 nan 0.000 0.444 154 A N -0.244 122.619 122.820 0.071 0.000 1.930 154 A HA -0.150 4.170 4.320 0.001 0.000 0.217 154 A C 1.776 179.395 177.584 0.058 0.000 1.175 154 A CA 1.841 53.909 52.037 0.051 0.000 0.627 154 A CB -0.545 18.482 19.000 0.044 0.000 0.815 154 A HN 0.459 nan 8.150 nan 0.000 0.443 155 D N -0.183 120.285 120.400 0.114 0.000 2.097 155 D HA -0.144 4.496 4.640 0.001 0.000 0.195 155 D C 1.842 178.150 176.300 0.013 0.000 0.989 155 D CA 1.395 55.478 54.000 0.139 0.000 0.827 155 D CB -0.372 40.633 40.800 0.342 0.000 0.966 155 D HN 0.542 nan 8.370 nan 0.000 0.456 156 I N 0.653 121.190 120.570 -0.055 0.000 2.315 156 I HA -0.203 3.967 4.170 0.001 0.000 0.248 156 I C 2.185 178.208 176.117 -0.157 0.000 1.117 156 I CA 1.344 62.453 61.300 -0.318 0.000 1.404 156 I CB 0.043 37.842 38.000 -0.334 0.000 1.071 156 I HN -0.106 nan 8.210 nan 0.000 0.419 157 E N 1.683 121.845 120.200 -0.063 0.000 2.085 157 E HA -0.268 4.082 4.350 0.001 0.000 0.194 157 E C 2.067 178.647 176.600 -0.033 0.000 0.994 157 E CA 1.714 58.091 56.400 -0.038 0.000 0.801 157 E CB -0.132 29.562 29.700 -0.011 0.000 0.743 157 E HN 0.639 nan 8.360 nan 0.000 0.453 158 A N 1.282 124.087 122.820 -0.026 0.000 1.902 158 A HA -0.119 4.201 4.320 0.001 0.000 0.217 158 A C 2.494 180.061 177.584 -0.030 0.000 1.181 158 A CA 1.279 53.306 52.037 -0.017 0.000 0.623 158 A CB -0.688 18.312 19.000 0.000 0.000 0.818 158 A HN 0.308 nan 8.150 nan 0.000 0.443 159 L N -0.568 120.618 121.223 -0.061 0.000 2.046 159 L HA -0.151 4.189 4.340 0.001 0.000 0.208 159 L C 2.528 179.371 176.870 -0.044 0.000 1.077 159 L CA 1.021 55.820 54.840 -0.068 0.000 0.747 159 L CB -0.591 41.385 42.059 -0.138 0.000 0.896 159 L HN 0.243 nan 8.230 nan 0.000 0.432 160 V N -0.032 119.852 119.914 -0.050 0.000 2.343 160 V HA -0.299 3.822 4.120 0.001 0.000 0.247 160 V C 2.677 178.793 176.094 0.036 0.000 1.051 160 V CA 1.975 64.281 62.300 0.010 0.000 1.036 160 V CB -0.684 31.132 31.823 -0.012 0.000 0.654 160 V HN 0.469 nan 8.190 nan 0.000 0.451 161 R N 0.299 120.802 120.500 0.005 0.000 2.081 161 R HA -0.232 4.108 4.340 0.001 0.000 0.235 161 R C 2.351 178.638 176.300 -0.022 0.000 1.131 161 R CA 2.063 58.162 56.100 -0.003 0.000 0.960 161 R CB -0.328 29.968 30.300 -0.007 0.000 0.856 161 R HN 0.681 nan 8.270 nan 0.000 0.436 162 E N 0.473 120.661 120.200 -0.020 0.000 2.204 162 E HA -0.173 4.178 4.350 0.001 0.000 0.195 162 E C 1.520 178.095 176.600 -0.042 0.000 0.990 162 E CA 0.908 57.293 56.400 -0.025 0.000 0.821 162 E CB -0.004 29.687 29.700 -0.014 0.000 0.750 162 E HN 0.460 nan 8.360 nan 0.000 0.477 163 L N -0.686 120.509 121.223 -0.047 0.000 2.591 163 L HA 0.193 4.534 4.340 0.001 0.000 0.228 163 L C 1.476 178.185 176.870 -0.268 0.000 1.133 163 L CA 0.459 55.241 54.840 -0.097 0.000 0.880 163 L CB 0.239 42.299 42.059 0.001 0.000 1.033 163 L HN 0.408 nan 8.230 nan 0.000 0.450 164 G N -1.194 107.479 108.800 -0.211 0.000 2.175 164 G HA2 -0.211 3.749 3.960 0.001 0.000 0.244 164 G HA3 -0.211 3.749 3.960 0.001 0.000 0.244 164 G C 0.243 174.978 174.900 -0.275 0.000 0.982 164 G CA -0.371 44.584 45.100 -0.241 0.000 0.641 164 G HN 0.360 nan 8.290 nan 0.000 0.527 165 H N 0.259 119.312 119.070 -0.028 0.000 2.509 165 H HA 0.544 5.102 4.556 0.004 0.000 0.359 165 H C -0.601 174.711 175.328 -0.027 0.000 1.253 165 H CA 0.066 56.096 56.048 -0.029 0.000 1.373 165 H CB 1.492 31.233 29.762 -0.036 0.000 1.555 165 H HN 0.215 nan 8.280 nan 0.000 0.586 166 D N 1.067 121.540 120.400 0.123 0.000 2.441 166 D HA 0.171 4.812 4.640 0.001 0.000 0.231 166 D C -0.856 175.462 176.300 0.031 0.000 1.073 166 D CA -0.513 53.517 54.000 0.050 0.000 0.850 166 D CB 0.633 41.454 40.800 0.035 0.000 1.062 166 D HN 0.076 nan 8.370 nan 0.000 0.524 167 V N 4.422 124.346 119.914 0.018 0.000 2.439 167 V HA 0.134 4.254 4.120 0.001 0.000 0.271 167 V C 1.736 177.829 176.094 -0.002 0.000 1.040 167 V CA 0.437 62.737 62.300 0.001 0.000 1.002 167 V CB 0.725 32.546 31.823 -0.004 0.000 1.000 167 V HN 0.793 nan 8.190 nan 0.000 0.477 168 T N 0.006 114.555 114.554 -0.008 0.000 3.057 168 T HA 0.157 4.508 4.350 0.001 0.000 0.254 168 T C 0.337 175.033 174.700 -0.007 0.000 1.094 168 T CA 0.212 62.309 62.100 -0.006 0.000 1.088 168 T CB 0.339 69.202 68.868 -0.008 0.000 0.934 168 T HN 0.582 nan 8.240 nan 0.000 0.497 169 D N -0.608 119.787 120.400 -0.009 0.000 2.694 169 D HA 0.436 5.076 4.640 0.001 0.000 0.260 169 D C -1.891 174.405 176.300 -0.007 0.000 1.250 169 D CA -0.715 53.281 54.000 -0.006 0.000 0.763 169 D CB 1.667 42.463 40.800 -0.006 0.000 1.311 169 D HN 0.214 nan 8.370 nan 0.000 0.420 170 I N 1.297 121.866 120.570 -0.002 0.000 2.439 170 I HA 0.607 4.777 4.170 0.001 0.000 0.283 170 I C -0.262 175.858 176.117 0.006 0.000 1.023 170 I CA -0.825 60.476 61.300 0.002 0.000 1.100 170 I CB 1.745 39.749 38.000 0.008 0.000 1.238 170 I HN 0.369 nan 8.210 nan 0.000 0.445 171 A N 4.144 126.968 122.820 0.006 0.000 2.292 171 A HA 0.781 5.101 4.320 0.001 0.000 0.319 171 A C 0.704 178.298 177.584 0.017 0.000 1.206 171 A CA -0.264 51.779 52.037 0.010 0.000 0.835 171 A CB 1.364 20.368 19.000 0.006 0.000 1.164 171 A HN 0.878 nan 8.150 nan 0.000 0.505 172 A N 1.775 124.606 122.820 0.018 0.000 2.220 172 A HA 0.438 4.758 4.320 0.001 0.000 0.211 172 A C 1.134 178.733 177.584 0.024 0.000 1.176 172 A CA 1.415 53.465 52.037 0.023 0.000 0.834 172 A CB -0.213 18.800 19.000 0.021 0.000 0.868 172 A HN 1.383 nan 8.150 nan 0.000 0.488 173 T N -5.309 109.258 114.554 0.021 0.000 2.865 173 T HA 0.494 4.844 4.350 0.001 0.000 0.294 173 T C 0.560 175.273 174.700 0.021 0.000 1.119 173 T CA -0.677 61.436 62.100 0.022 0.000 1.007 173 T CB 1.334 70.213 68.868 0.018 0.000 1.225 173 T HN 0.117 nan 8.240 nan 0.000 0.515 174 R N 0.196 120.710 120.500 0.023 0.000 2.105 174 R HA 0.005 4.346 4.340 0.001 0.000 0.239 174 R C 2.560 178.869 176.300 0.016 0.000 1.135 174 R CA 1.788 57.901 56.100 0.023 0.000 0.967 174 R CB -0.902 29.413 30.300 0.025 0.000 0.861 174 R HN 0.857 nan 8.270 nan 0.000 0.442 175 G N 0.785 109.593 108.800 0.014 0.000 2.402 175 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 175 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 175 G C 1.068 175.974 174.900 0.009 0.000 1.162 175 G CA 0.446 45.553 45.100 0.011 0.000 0.777 175 G HN 0.330 nan 8.290 nan 0.000 0.539 176 E N 0.576 120.782 120.200 0.010 0.000 2.110 176 E HA -0.048 4.302 4.350 0.001 0.000 0.193 176 E C 2.898 179.501 176.600 0.005 0.000 0.988 176 E CA 0.720 57.124 56.400 0.008 0.000 0.804 176 E CB -0.158 29.547 29.700 0.009 0.000 0.745 176 E HN 0.416 nan 8.360 nan 0.000 0.458 177 A N 1.252 124.076 122.820 0.007 0.000 1.902 177 A HA -0.163 4.157 4.320 0.001 0.000 0.217 177 A C 2.159 179.744 177.584 0.000 0.000 1.181 177 A CA 0.992 53.030 52.037 0.002 0.000 0.623 177 A CB -0.476 18.527 19.000 0.005 0.000 0.818 177 A HN 0.218 nan 8.150 nan 0.000 0.443 178 L N 0.133 121.358 121.223 0.004 0.000 2.083 178 L HA -0.123 4.218 4.340 0.001 0.000 0.209 178 L C 2.220 179.091 176.870 0.001 0.000 1.083 178 L CA 2.595 57.436 54.840 0.002 0.000 0.752 178 L CB -0.694 41.368 42.059 0.005 0.000 0.899 178 L HN 0.610 nan 8.230 nan 0.000 0.433 179 E N -0.644 119.557 120.200 0.002 0.000 2.058 179 E HA -0.258 4.092 4.350 0.001 0.000 0.194 179 E C 2.107 178.706 176.600 -0.001 0.000 0.997 179 E CA 1.288 57.688 56.400 0.001 0.000 0.801 179 E CB -0.176 29.525 29.700 0.002 0.000 0.746 179 E HN 0.611 nan 8.360 nan 0.000 0.450 180 A N 0.363 123.181 122.820 -0.002 0.000 1.877 180 A HA -0.156 4.164 4.320 0.001 0.000 0.216 180 A C 2.407 179.987 177.584 -0.007 0.000 1.186 180 A CA 1.611 53.645 52.037 -0.005 0.000 0.620 180 A CB -0.702 18.294 19.000 -0.007 0.000 0.822 180 A HN 0.238 nan 8.150 nan 0.000 0.443 181 V N -0.209 119.700 119.914 -0.008 0.000 2.515 181 V HA -0.188 3.932 4.120 0.001 0.000 0.250 181 V C 2.659 178.749 176.094 -0.007 0.000 1.058 181 V CA 2.291 64.585 62.300 -0.010 0.000 1.064 181 V CB -1.164 30.653 31.823 -0.011 0.000 0.675 181 V HN 0.612 nan 8.190 nan 0.000 0.461 182 T N -0.222 114.329 114.554 -0.004 0.000 2.833 182 T HA -0.219 4.131 4.350 0.001 0.000 0.269 182 T C 2.088 176.786 174.700 -0.003 0.000 1.054 182 T CA 1.698 63.796 62.100 -0.003 0.000 1.135 182 T CB -0.202 68.665 68.868 -0.001 0.000 0.869 182 T HN 0.309 nan 8.240 nan 0.000 0.466 183 R N 1.186 121.684 120.500 -0.004 0.000 2.075 183 R HA 0.199 4.539 4.340 0.001 0.000 0.226 183 R C 0.833 177.130 176.300 -0.005 0.000 1.114 183 R CA 1.083 57.181 56.100 -0.003 0.000 0.972 183 R CB 0.159 30.457 30.300 -0.003 0.000 0.869 183 R HN 0.191 nan 8.270 nan 0.000 0.437 184 R N -0.751 119.745 120.500 -0.006 0.000 2.536 184 R HA 0.236 4.577 4.340 0.001 0.000 0.269 184 R C -1.487 174.806 176.300 -0.011 0.000 1.113 184 R CA -0.304 55.791 56.100 -0.008 0.000 0.948 184 R CB 1.729 32.025 30.300 -0.007 0.000 1.237 184 R HN 0.080 nan 8.270 nan 0.000 0.441 185 T N 6.221 120.768 114.554 -0.011 0.000 2.779 185 T HA 0.241 4.591 4.350 0.001 0.000 0.296 185 T C -2.054 172.634 174.700 -0.020 0.000 0.938 185 T CA -0.791 61.299 62.100 -0.015 0.000 1.119 185 T CB 0.840 69.700 68.868 -0.013 0.000 0.891 185 T HN 0.392 nan 8.240 nan 0.000 0.526 186 P HA 0.304 nan 4.420 nan 0.000 0.276 186 P C 0.826 178.101 177.300 -0.041 0.000 1.261 186 P CA -0.486 62.592 63.100 -0.036 0.000 0.800 186 P CB 0.808 32.480 31.700 -0.047 0.000 1.066 187 G N -0.712 108.057 108.800 -0.051 0.000 2.939 187 G HA2 0.322 4.282 3.960 0.001 0.000 0.210 187 G HA3 0.322 4.282 3.960 0.001 0.000 0.210 187 G C -0.121 174.728 174.900 -0.084 0.000 1.160 187 G CA 0.321 45.388 45.100 -0.056 0.000 0.770 187 G HN 0.462 nan 8.290 nan 0.000 0.543 188 L N -0.073 121.088 121.223 -0.103 0.000 2.591 188 L HA 0.634 4.975 4.340 0.001 0.000 0.257 188 L C -1.647 175.149 176.870 -0.123 0.000 0.935 188 L CA -0.790 53.972 54.840 -0.130 0.000 0.873 188 L CB 2.270 44.215 42.059 -0.189 0.000 1.397 188 L HN -0.156 nan 8.230 nan 0.000 0.414 189 V N 4.914 124.747 119.914 -0.135 0.000 2.588 189 V HA 0.559 4.680 4.120 0.001 0.000 0.304 189 V C -0.633 175.357 176.094 -0.173 0.000 1.042 189 V CA -0.600 61.617 62.300 -0.139 0.000 0.877 189 V CB 1.944 33.683 31.823 -0.141 0.000 0.996 189 V HN 0.594 nan 8.190 nan 0.000 0.425 190 L N 4.194 125.332 121.223 -0.142 0.000 2.298 190 L HA 0.840 5.180 4.340 0.001 0.000 0.284 190 L C 0.015 176.819 176.870 -0.110 0.000 1.013 190 L CA -0.374 54.385 54.840 -0.134 0.000 0.824 190 L CB 1.620 43.621 42.059 -0.096 0.000 1.221 190 L HN 0.788 nan 8.230 nan 0.000 0.418 191 A N 2.769 125.497 122.820 -0.153 0.000 2.374 191 A HA 0.395 4.715 4.320 0.001 0.000 0.305 191 A C -0.715 176.915 177.584 0.078 0.000 1.053 191 A CA -0.653 51.342 52.037 -0.070 0.000 0.726 191 A CB 1.486 20.395 19.000 -0.152 0.000 1.229 191 A HN 0.680 nan 8.150 nan 0.000 0.431 192 D N 1.932 122.403 120.400 0.117 0.000 2.424 192 D HA 0.122 4.762 4.640 0.001 0.000 0.244 192 D C 1.443 177.872 176.300 0.216 0.000 1.134 192 D CA 0.095 54.192 54.000 0.162 0.000 0.881 192 D CB 0.786 41.656 40.800 0.118 0.000 1.191 192 D HN 0.518 nan 8.370 nan 0.000 0.445 193 I N 0.690 121.397 120.570 0.228 0.000 2.614 193 I HA -0.037 4.133 4.170 0.001 0.000 0.258 193 I C 0.810 176.995 176.117 0.113 0.000 1.189 193 I CA 0.731 62.141 61.300 0.183 0.000 1.462 193 I CB -0.065 38.001 38.000 0.109 0.000 1.092 193 I HN 0.225 nan 8.210 nan 0.000 0.442 194 Q N 1.426 121.288 119.800 0.105 0.000 2.334 194 Q HA 0.504 4.844 4.340 0.001 0.000 0.249 194 Q C -0.992 175.051 176.000 0.071 0.000 0.909 194 Q CA -0.463 55.386 55.803 0.077 0.000 0.823 194 Q CB 1.565 30.345 28.738 0.070 0.000 1.353 194 Q HN 0.375 nan 8.270 nan 0.000 0.433 195 L N 1.207 122.467 121.223 0.061 0.000 2.600 195 L HA 0.455 4.795 4.340 0.001 0.000 0.221 195 L C 1.506 178.401 176.870 0.042 0.000 1.197 195 L CA 0.208 55.079 54.840 0.051 0.000 0.838 195 L CB 0.144 42.231 42.059 0.046 0.000 1.474 195 L HN 0.831 nan 8.230 nan 0.000 0.514 196 A N 0.306 123.148 122.820 0.035 0.000 1.969 196 A HA -0.175 4.145 4.320 0.001 0.000 0.218 196 A C 1.560 179.159 177.584 0.025 0.000 1.169 196 A CA 1.634 53.688 52.037 0.029 0.000 0.635 196 A CB -0.675 18.340 19.000 0.025 0.000 0.810 196 A HN 0.898 nan 8.150 nan 0.000 0.445 197 D N -2.005 118.409 120.400 0.024 0.000 2.349 197 D HA 0.235 4.876 4.640 0.001 0.000 0.224 197 D C 1.198 177.510 176.300 0.020 0.000 1.029 197 D CA 0.981 54.993 54.000 0.020 0.000 0.879 197 D CB -0.595 40.216 40.800 0.019 0.000 0.906 197 D HN 0.774 nan 8.370 nan 0.000 0.528 198 G N 0.214 109.029 108.800 0.024 0.000 2.176 198 G HA2 -0.292 3.668 3.960 0.001 0.000 0.253 198 G HA3 -0.292 3.668 3.960 0.001 0.000 0.253 198 G C 0.412 175.327 174.900 0.025 0.000 0.979 198 G CA 0.511 45.625 45.100 0.023 0.000 0.641 198 G HN 0.851 nan 8.290 nan 0.000 0.530 199 S N -0.513 115.204 115.700 0.028 0.000 2.632 199 S HA 0.693 5.164 4.470 0.001 0.000 0.267 199 S C 0.400 175.027 174.600 0.045 0.000 1.276 199 S CA 0.638 58.856 58.200 0.031 0.000 0.998 199 S CB 1.900 65.117 63.200 0.029 0.000 0.953 199 S HN 1.270 nan 8.310 nan 0.000 0.547 200 S N 0.897 116.627 115.700 0.050 0.000 2.499 200 S HA 0.433 4.904 4.470 0.001 0.000 0.275 200 S C 1.482 176.137 174.600 0.093 0.000 1.257 200 S CA -0.248 58.000 58.200 0.080 0.000 1.050 200 S CB -0.017 63.228 63.200 0.074 0.000 0.937 200 S HN 0.971 nan 8.310 nan 0.000 0.490 201 G N 4.350 113.215 108.800 0.109 0.000 2.462 201 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 201 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 201 G C 1.098 176.044 174.900 0.077 0.000 1.121 201 G CA 0.597 45.747 45.100 0.083 0.000 0.758 201 G HN 0.713 nan 8.290 nan 0.000 0.559 202 I N 0.570 121.213 120.570 0.121 0.000 3.251 202 I HA 0.083 4.253 4.170 0.001 0.000 0.277 202 I C 1.635 177.801 176.117 0.081 0.000 1.268 202 I CA 0.271 61.631 61.300 0.101 0.000 1.449 202 I CB 0.029 38.141 38.000 0.187 0.000 1.083 202 I HN -0.057 nan 8.210 nan 0.000 0.464 203 D N 1.075 121.521 120.400 0.076 0.000 2.133 203 D HA -0.164 4.477 4.640 0.001 0.000 0.195 203 D C 2.118 178.440 176.300 0.037 0.000 0.997 203 D CA 1.616 55.649 54.000 0.055 0.000 0.840 203 D CB -0.093 40.733 40.800 0.043 0.000 0.947 203 D HN 0.431 nan 8.370 nan 0.000 0.452 204 A N -0.057 122.780 122.820 0.030 0.000 2.208 204 A HA 0.077 4.397 4.320 0.001 0.000 0.209 204 A C 1.911 179.505 177.584 0.015 0.000 1.161 204 A CA 0.840 52.889 52.037 0.020 0.000 0.782 204 A CB 0.072 19.082 19.000 0.016 0.000 0.816 204 A HN 0.223 nan 8.150 nan 0.000 0.477 205 V N -3.894 116.031 119.914 0.017 0.000 3.477 205 V HA 0.223 4.343 4.120 0.001 0.000 0.297 205 V C 1.646 177.746 176.094 0.010 0.000 1.433 205 V CA 0.811 63.116 62.300 0.008 0.000 1.052 205 V CB -0.331 31.491 31.823 -0.001 0.000 0.895 205 V HN 0.374 nan 8.190 nan 0.000 0.438 206 K N 1.133 121.548 120.400 0.024 0.000 2.074 206 K HA -0.242 4.079 4.320 0.001 0.000 0.209 206 K C 1.673 178.283 176.600 0.017 0.000 1.048 206 K CA 2.476 58.782 56.287 0.032 0.000 0.926 206 K CB -0.150 32.382 32.500 0.054 0.000 0.713 206 K HN 0.530 nan 8.250 nan 0.000 0.444 207 D N 0.620 121.027 120.400 0.013 0.000 2.097 207 D HA -0.126 4.514 4.640 0.001 0.000 0.197 207 D C 1.981 178.282 176.300 0.002 0.000 0.984 207 D CA 1.195 55.199 54.000 0.007 0.000 0.826 207 D CB -0.186 40.618 40.800 0.006 0.000 0.973 207 D HN 0.287 nan 8.370 nan 0.000 0.460 208 I N 0.649 121.220 120.570 0.000 0.000 2.163 208 I HA -0.246 3.925 4.170 0.001 0.000 0.243 208 I C 2.397 178.509 176.117 -0.008 0.000 1.085 208 I CA 0.800 62.098 61.300 -0.004 0.000 1.347 208 I CB -0.208 37.790 38.000 -0.004 0.000 1.044 208 I HN -0.026 nan 8.210 nan 0.000 0.408 209 L N 0.298 121.514 121.223 -0.012 0.000 2.083 209 L HA -0.125 4.216 4.340 0.001 0.000 0.209 209 L C 2.687 179.543 176.870 -0.023 0.000 1.083 209 L CA 1.476 56.303 54.840 -0.022 0.000 0.752 209 L CB -1.178 40.863 42.059 -0.031 0.000 0.899 209 L HN 0.333 nan 8.230 nan 0.000 0.433 210 G N -0.132 108.660 108.800 -0.014 0.000 2.422 210 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 210 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 210 G C 1.147 176.042 174.900 -0.009 0.000 1.146 210 G CA 0.130 45.222 45.100 -0.014 0.000 0.769 210 G HN 0.238 nan 8.290 nan 0.000 0.547 214 V N 2.934 122.811 119.914 -0.061 0.000 2.488 214 V HA 0.389 4.510 4.120 0.001 0.000 0.277 214 V C -1.655 174.364 176.094 -0.125 0.000 1.046 214 V CA -0.911 61.347 62.300 -0.071 0.000 0.986 214 V CB 0.971 32.760 31.823 -0.057 0.000 0.989 214 V HN 0.208 nan 8.190 nan 0.000 0.475 215 P HA 0.241 nan 4.420 nan 0.000 0.271 215 P C -0.902 176.333 177.300 -0.107 0.000 1.216 215 P CA -0.060 62.953 63.100 -0.145 0.000 0.776 215 P CB 1.238 32.899 31.700 -0.066 0.000 0.881 216 V N 4.475 124.345 119.914 -0.074 0.000 2.540 216 V HA 0.404 4.524 4.120 0.001 0.000 0.302 216 V C 0.398 176.405 176.094 -0.144 0.000 1.035 216 V CA -0.617 61.562 62.300 -0.203 0.000 0.873 216 V CB 1.707 33.322 31.823 -0.347 0.000 0.992 216 V HN 0.388 nan 8.190 nan 0.000 0.428 217 I N 4.497 124.940 120.570 -0.212 0.000 2.378 217 I HA 0.469 4.640 4.170 0.001 0.000 0.291 217 I C -0.811 175.181 176.117 -0.209 0.000 0.992 217 I CA -0.271 60.999 61.300 -0.050 0.000 1.154 217 I CB 1.461 39.465 38.000 0.005 0.000 1.315 217 I HN 0.405 nan 8.210 nan 0.000 0.448 218 F N 6.068 126.091 119.950 0.121 0.000 2.385 218 F HA 0.434 4.959 4.527 -0.003 0.000 0.336 218 F C 0.288 176.157 175.800 0.115 0.000 1.100 218 F CA -0.649 57.409 58.000 0.097 0.000 1.116 218 F CB 0.998 40.044 39.000 0.076 0.000 1.166 218 F HN 0.128 nan 8.300 nan 0.000 0.511 219 I N 1.935 122.672 120.570 0.278 0.000 2.377 219 I HA 0.478 4.648 4.170 0.001 0.000 0.293 219 I C 0.036 176.268 176.117 0.192 0.000 0.987 219 I CA -0.369 61.074 61.300 0.238 0.000 1.185 219 I CB 0.939 39.083 38.000 0.240 0.000 1.341 219 I HN 0.514 nan 8.210 nan 0.000 0.455 220 T N 2.898 117.532 114.554 0.132 0.000 2.889 220 T HA 0.614 4.965 4.350 0.001 0.000 0.315 220 T C 0.476 175.142 174.700 -0.056 0.000 1.291 220 T CA 0.035 62.178 62.100 0.072 0.000 1.028 220 T CB 1.762 70.699 68.868 0.114 0.000 1.235 220 T HN 0.668 nan 8.240 nan 0.000 0.491 221 A N 2.376 125.089 122.820 -0.179 0.000 2.169 221 A HA 0.393 4.714 4.320 0.001 0.000 0.212 221 A C 0.143 177.212 177.584 -0.858 0.000 1.153 221 A CA 0.532 52.231 52.037 -0.564 0.000 0.756 221 A CB -0.299 18.238 19.000 -0.772 0.000 0.813 221 A HN 0.614 nan 8.150 nan 0.000 0.471 222 F N -0.490 119.481 119.950 0.034 0.000 2.584 222 F HA 0.307 4.834 4.527 -0.000 0.000 0.328 222 F C -1.830 173.996 175.800 0.044 0.000 1.407 222 F CA -2.163 55.861 58.000 0.040 0.000 1.145 222 F CB 1.273 40.284 39.000 0.019 0.000 1.440 222 F HN 0.013 nan 8.300 nan 0.000 0.580 223 P HA -0.222 nan 4.420 nan 0.000 0.218 223 P C 1.410 178.743 177.300 0.054 0.000 1.148 223 P CA 1.547 64.722 63.100 0.125 0.000 0.822 223 P CB 0.252 32.056 31.700 0.174 0.000 0.784 224 E N 1.507 121.735 120.200 0.046 0.000 2.209 224 E HA -0.211 4.139 4.350 0.001 0.000 0.196 224 E C 1.822 178.393 176.600 -0.048 0.000 0.993 224 E CA 1.114 57.458 56.400 -0.093 0.000 0.819 224 E CB -0.950 28.714 29.700 -0.059 0.000 0.745 224 E HN 0.306 nan 8.360 nan 0.000 0.477 225 R N 0.257 120.769 120.500 0.020 0.000 2.189 225 R HA 0.095 4.436 4.340 0.001 0.000 0.223 225 R C 1.909 178.192 176.300 -0.029 0.000 1.092 225 R CA 0.875 56.973 56.100 -0.004 0.000 0.989 225 R CB -0.158 30.154 30.300 0.020 0.000 0.876 225 R HN 0.221 nan 8.270 nan 0.000 0.457 226 L N 0.371 121.576 121.223 -0.029 0.000 2.769 226 L HA 0.206 4.546 4.340 0.001 0.000 0.240 226 L C 0.566 177.395 176.870 -0.068 0.000 1.163 226 L CA 0.019 54.825 54.840 -0.056 0.000 0.962 226 L CB 0.502 42.530 42.059 -0.052 0.000 1.258 226 L HN 0.081 nan 8.230 nan 0.000 0.513 227 L N -0.413 120.761 121.223 -0.081 0.000 3.255 227 L HA 0.134 4.475 4.340 0.001 0.000 0.293 227 L C 1.723 178.534 176.870 -0.099 0.000 1.302 227 L CA 0.068 54.846 54.840 -0.102 0.000 0.977 227 L CB 0.555 42.518 42.059 -0.161 0.000 1.390 227 L HN 0.156 nan 8.230 nan 0.000 0.588 228 T N -4.139 110.369 114.554 -0.076 0.000 3.014 228 T HA 0.029 4.379 4.350 0.001 0.000 0.263 228 T C 1.630 176.303 174.700 -0.046 0.000 1.078 228 T CA 0.876 62.941 62.100 -0.060 0.000 1.135 228 T CB 0.160 68.998 68.868 -0.051 0.000 0.895 228 T HN 0.444 nan 8.240 nan 0.000 0.480 229 G N 1.338 110.108 108.800 -0.051 0.000 2.155 229 G HA2 -0.244 3.717 3.960 0.001 0.000 0.257 229 G HA3 -0.244 3.717 3.960 0.001 0.000 0.257 229 G C 0.499 175.379 174.900 -0.034 0.000 0.983 229 G CA 0.463 45.539 45.100 -0.040 0.000 0.676 229 G HN 0.616 nan 8.290 nan 0.000 0.528 230 E N -0.851 119.326 120.200 -0.039 0.000 2.526 230 E HA 0.194 4.544 4.350 0.001 0.000 0.208 230 E C 1.119 177.695 176.600 -0.041 0.000 0.997 230 E CA 0.096 56.477 56.400 -0.033 0.000 0.961 230 E CB 0.852 30.535 29.700 -0.027 0.000 1.030 230 E HN 0.613 nan 8.360 nan 0.000 0.483 231 R N 0.375 120.844 120.500 -0.052 0.000 2.733 231 R HA 0.329 4.670 4.340 0.001 0.000 0.272 231 R C -2.964 173.294 176.300 -0.070 0.000 1.029 231 R CA -2.065 54.001 56.100 -0.057 0.000 0.888 231 R CB 0.813 31.080 30.300 -0.056 0.000 1.251 231 R HN -0.188 nan 8.270 nan 0.000 0.464 232 P HA 0.034 nan 4.420 nan 0.000 0.263 232 P C -1.124 176.113 177.300 -0.106 0.000 1.195 232 P CA 0.521 63.570 63.100 -0.084 0.000 0.762 232 P CB 0.528 32.183 31.700 -0.074 0.000 0.799 233 E N 3.442 123.571 120.200 -0.119 0.000 2.449 233 E HA 0.415 4.766 4.350 0.001 0.000 0.278 233 E C -2.632 173.877 176.600 -0.151 0.000 0.992 233 E CA -2.269 54.044 56.400 -0.146 0.000 0.807 233 E CB 1.087 30.716 29.700 -0.117 0.000 1.350 233 E HN 0.216 nan 8.360 nan 0.000 0.462 234 P HA 0.031 nan 4.420 nan 0.000 0.269 234 P C 0.043 177.292 177.300 -0.085 0.000 1.209 234 P CA 0.139 63.202 63.100 -0.062 0.000 0.776 234 P CB 0.615 32.339 31.700 0.040 0.000 0.876 235 T N 0.506 114.965 114.554 -0.158 0.000 2.937 235 T HA 0.117 4.467 4.350 0.001 0.000 0.260 235 T C 0.188 174.558 174.700 -0.551 0.000 1.051 235 T CA 1.195 63.009 62.100 -0.477 0.000 1.141 235 T CB -0.251 68.140 68.868 -0.795 0.000 0.879 235 T HN 0.244 nan 8.240 nan 0.000 0.459 236 F N 2.058 122.089 119.950 0.135 0.000 2.493 236 F HA 0.664 5.188 4.527 -0.006 0.000 0.329 236 F C -0.367 175.543 175.800 0.183 0.000 1.126 236 F CA -1.820 56.265 58.000 0.142 0.000 0.937 236 F CB 1.387 40.463 39.000 0.125 0.000 1.146 236 F HN -0.056 nan 8.300 nan 0.000 0.442 237 L N 3.737 125.158 121.223 0.329 0.000 2.513 237 L HA 0.825 5.166 4.340 0.001 0.000 0.261 237 L C -1.492 175.520 176.870 0.237 0.000 0.945 237 L CA -1.076 53.931 54.840 0.280 0.000 0.848 237 L CB 2.442 44.644 42.059 0.239 0.000 1.334 237 L HN 0.666 nan 8.230 nan 0.000 0.407 238 I N -0.644 120.064 120.570 0.229 0.000 2.530 238 I HA 0.674 4.845 4.170 0.001 0.000 0.297 238 I C -0.339 175.914 176.117 0.226 0.000 1.011 238 I CA -0.490 60.947 61.300 0.228 0.000 1.107 238 I CB 2.150 40.291 38.000 0.236 0.000 1.285 238 I HN 0.590 nan 8.210 nan 0.000 0.436 239 T N 4.819 119.481 114.554 0.181 0.000 2.845 239 T HA 0.345 4.695 4.350 0.001 0.000 0.288 239 T C -0.194 174.476 174.700 -0.051 0.000 0.980 239 T CA -0.640 61.497 62.100 0.061 0.000 1.071 239 T CB 0.934 69.814 68.868 0.021 0.000 0.941 239 T HN 0.720 nan 8.240 nan 0.000 0.487 240 K N 3.098 123.340 120.400 -0.264 0.000 2.164 240 K HA 0.611 4.931 4.320 0.001 0.000 0.258 240 K C -2.763 173.581 176.600 -0.427 0.000 0.951 240 K CA -2.091 53.801 56.287 -0.658 0.000 0.844 240 K CB 0.840 32.911 32.500 -0.714 0.000 1.099 240 K HN 0.229 nan 8.250 nan 0.000 0.435 241 P HA 0.051 nan 4.420 nan 0.000 0.272 241 P C -0.977 176.086 177.300 -0.395 0.000 1.223 241 P CA -0.232 62.575 63.100 -0.489 0.000 0.784 241 P CB 0.271 31.823 31.700 -0.246 0.000 0.923 242 F N 0.072 120.009 119.950 -0.021 0.000 2.412 242 F HA 0.263 4.790 4.527 0.001 0.000 0.348 242 F C 1.371 177.161 175.800 -0.017 0.000 1.102 242 F CA 0.033 58.025 58.000 -0.013 0.000 1.196 242 F CB 0.356 39.355 39.000 -0.002 0.000 1.144 242 F HN 0.165 nan 8.300 nan 0.000 0.541 243 Q N 4.942 124.845 119.800 0.172 0.000 2.340 243 Q HA 0.223 4.563 4.340 0.001 0.000 0.259 243 Q C -1.757 174.298 176.000 0.092 0.000 0.964 243 Q CA -1.799 54.057 55.803 0.088 0.000 0.900 243 Q CB 1.746 30.501 28.738 0.028 0.000 1.228 243 Q HN 0.323 nan 8.270 nan 0.000 0.449 244 P HA -0.237 nan 4.420 nan 0.000 0.216 244 P C 0.746 178.068 177.300 0.036 0.000 1.153 244 P CA 1.281 64.409 63.100 0.046 0.000 0.858 244 P CB 0.394 32.114 31.700 0.034 0.000 0.789 245 E N -1.008 119.205 120.200 0.021 0.000 2.204 245 E HA -0.125 4.225 4.350 0.001 0.000 0.194 245 E C 1.973 178.577 176.600 0.006 0.000 0.989 245 E CA 1.811 58.213 56.400 0.004 0.000 0.824 245 E CB -0.982 28.688 29.700 -0.051 0.000 0.756 245 E HN 0.423 nan 8.360 nan 0.000 0.477 246 T N -1.599 112.968 114.554 0.021 0.000 2.904 246 T HA -0.050 4.300 4.350 0.001 0.000 0.267 246 T C 2.135 176.884 174.700 0.081 0.000 1.059 246 T CA 0.969 63.099 62.100 0.049 0.000 1.137 246 T CB -0.401 68.507 68.868 0.066 0.000 0.879 246 T HN -0.063 nan 8.240 nan 0.000 0.467 247 V N 1.904 121.855 119.914 0.062 0.000 2.379 247 V HA -0.073 4.047 4.120 0.001 0.000 0.245 247 V C 2.819 178.943 176.094 0.051 0.000 1.044 247 V CA 1.961 64.277 62.300 0.026 0.000 1.036 247 V CB -0.714 31.069 31.823 -0.066 0.000 0.664 247 V HN 0.552 nan 8.190 nan 0.000 0.453 248 K N 0.642 121.089 120.400 0.079 0.000 2.063 248 K HA -0.227 4.094 4.320 0.001 0.000 0.208 248 K C 2.147 178.869 176.600 0.205 0.000 1.048 248 K CA 1.840 58.208 56.287 0.135 0.000 0.928 248 K CB -0.357 32.249 32.500 0.178 0.000 0.713 248 K HN 0.411 nan 8.250 nan 0.000 0.442 249 A N 0.940 123.902 122.820 0.236 0.000 1.873 249 A HA -0.060 4.260 4.320 0.001 0.000 0.215 249 A C 2.356 180.071 177.584 0.219 0.000 1.186 249 A CA 1.818 54.052 52.037 0.328 0.000 0.616 249 A CB -0.859 18.259 19.000 0.196 0.000 0.823 249 A HN 0.511 nan 8.150 nan 0.000 0.442 250 A N -0.067 122.847 122.820 0.157 0.000 1.877 250 A HA -0.065 4.255 4.320 0.001 0.000 0.216 250 A C 2.132 179.712 177.584 -0.007 0.000 1.186 250 A CA 1.516 53.630 52.037 0.129 0.000 0.620 250 A CB -0.621 18.466 19.000 0.146 0.000 0.822 250 A HN 0.488 nan 8.150 nan 0.000 0.443 251 I N -0.275 120.292 120.570 -0.005 0.000 2.226 251 I HA -0.204 3.966 4.170 0.001 0.000 0.245 251 I C 2.709 178.799 176.117 -0.045 0.000 1.100 251 I CA 1.086 62.348 61.300 -0.064 0.000 1.374 251 I CB -0.679 37.303 38.000 -0.029 0.000 1.057 251 I HN 0.408 nan 8.210 nan 0.000 0.413 252 G N 0.150 108.968 108.800 0.031 0.000 2.440 252 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 252 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 252 G C 1.600 176.512 174.900 0.020 0.000 1.154 252 G CA 0.509 45.624 45.100 0.024 0.000 0.767 252 G HN 0.291 nan 8.290 nan 0.000 0.552 253 Q N 0.413 120.239 119.800 0.044 0.000 2.083 253 Q HA 0.085 4.426 4.340 0.001 0.000 0.198 253 Q C 3.022 179.018 176.000 -0.007 0.000 0.969 253 Q CA 1.287 57.176 55.803 0.143 0.000 0.838 253 Q CB -0.832 28.115 28.738 0.349 0.000 0.900 253 Q HN 0.428 nan 8.270 nan 0.000 0.436 254 A N 1.062 123.570 122.820 -0.520 0.000 1.908 254 A HA -0.153 4.167 4.320 0.001 0.000 0.218 254 A C 2.195 179.715 177.584 -0.107 0.000 1.181 254 A CA 1.312 52.940 52.037 -0.683 0.000 0.627 254 A CB -0.737 17.844 19.000 -0.698 0.000 0.818 254 A HN 0.327 nan 8.150 nan 0.000 0.445 255 L N -2.206 118.970 121.223 -0.078 0.000 2.313 255 L HA -0.030 4.310 4.340 0.001 0.000 0.214 255 L C 2.371 179.246 176.870 0.009 0.000 1.119 255 L CA 0.755 55.583 54.840 -0.019 0.000 0.809 255 L CB -0.421 41.618 42.059 -0.034 0.000 0.933 255 L HN 0.503 nan 8.230 nan 0.000 0.449 256 F N 0.658 120.519 119.950 -0.149 0.000 2.113 256 F HA -0.201 4.329 4.527 0.005 0.000 0.297 256 F C 2.008 177.603 175.800 -0.340 0.000 1.103 256 F CA 1.553 59.392 58.000 -0.268 0.000 1.248 256 F CB -0.252 38.517 39.000 -0.385 0.000 0.999 256 F HN -0.106 nan 8.300 nan 0.000 0.475 257 F N -0.883 118.942 119.950 -0.209 0.000 2.367 257 F HA 0.002 4.527 4.527 -0.003 0.000 0.298 257 F C 1.095 176.449 175.800 -0.742 0.000 1.094 257 F CA 0.931 58.639 58.000 -0.488 0.000 1.409 257 F CB -0.245 38.606 39.000 -0.248 0.000 1.064 257 F HN 0.029 nan 8.300 nan 0.000 0.528 258 H N -0.687 118.423 119.070 0.066 0.000 2.511 258 H HA 0.249 4.807 4.556 0.003 0.000 0.228 258 H C -2.621 172.691 175.328 -0.027 0.000 1.424 258 H CA -1.640 54.424 56.048 0.028 0.000 1.321 258 H CB 0.018 29.818 29.762 0.063 0.000 1.720 258 H HN 0.001 nan 8.280 nan 0.000 0.512 259 P HA 0.188 nan 4.420 nan 0.000 0.277 259 P C 0.546 177.846 177.300 0.001 0.000 1.271 259 P CA -0.109 62.982 63.100 -0.014 0.000 0.795 259 P CB 1.864 33.531 31.700 -0.055 0.000 1.101 260 R N -2.773 117.725 120.500 -0.003 0.000 1.656 260 R HA -0.174 4.167 4.340 0.001 0.000 0.093 260 R C 1.108 177.408 176.300 0.000 0.000 0.929 260 R CA 1.927 58.026 56.100 -0.001 0.000 1.941 260 R CB -1.549 28.750 30.300 -0.001 0.000 0.482 260 R HN 0.681 nan 8.270 nan 0.000 0.706 261 R N 0.000 120.505 120.500 0.008 0.000 2.786 261 R HA 0.000 4.340 4.340 0.001 0.000 0.208 261 R CA 0.000 56.100 56.100 0.000 0.000 0.921 261 R CB 0.000 30.305 30.300 0.009 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535