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 2vlb_1_D DATA FIRST_RESID 6 DATA SEQUENCE TPTIGMIVPP AAGLVPADGA RLYPDLPFIA SGLGXXXXXP EGYDAVIESV DATA SEQUENCE VDHARRLQKQ GAAVVSLMGT SLSFYRGAAF NAALTVAMRE ATGLPCTTMS DATA SEQUENCE TAVLNGLRAL GVRRVALATA YIDDVNERLA AFLAEESLVP TGCRSLGITG DATA SEQUENCE VEAMARVDTA TLVDLCVRAF EAAPDSDGIL LSCGGLLTLD AIPEVERRLG DATA SEQUENCE VPVVSSSPAG FWDAVRLAGG GAKARPGYGR LFDES 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.656 174.700 -0.074 0.000 1.109 6 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 6 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 7 P HA 0.400 nan 4.420 nan 0.000 0.276 7 P C -0.412 176.790 177.300 -0.163 0.000 1.235 7 P CA -0.180 62.854 63.100 -0.111 0.000 0.772 7 P CB 0.585 32.219 31.700 -0.110 0.000 0.871 8 T N 3.841 118.308 114.554 -0.145 0.000 2.832 8 T HA 0.290 4.640 4.350 0.000 0.000 0.296 8 T C 0.386 174.967 174.700 -0.198 0.000 0.968 8 T CA -0.168 61.826 62.100 -0.177 0.000 1.107 8 T CB 0.203 69.010 68.868 -0.102 0.000 0.916 8 T HN 0.163 nan 8.240 nan 0.000 0.517 9 I N 3.316 123.706 120.570 -0.301 0.000 2.321 9 I HA 0.376 4.546 4.170 0.000 0.000 0.291 9 I C 0.986 177.068 176.117 -0.058 0.000 0.998 9 I CA -0.705 60.465 61.300 -0.217 0.000 1.227 9 I CB 0.679 38.477 38.000 -0.337 0.000 1.368 9 I HN 0.677 nan 8.210 nan 0.000 0.466 10 G N 7.049 115.831 108.800 -0.030 0.000 2.348 10 G HA2 0.674 4.634 3.960 0.000 0.000 0.312 10 G HA3 0.674 4.634 3.960 0.000 0.000 0.312 10 G C -0.529 174.376 174.900 0.007 0.000 1.126 10 G CA -0.577 44.528 45.100 0.008 0.000 0.865 10 G HN 0.491 nan 8.290 nan 0.000 0.474 11 M N 2.036 121.648 119.600 0.019 0.000 2.326 11 M HA 0.386 4.866 4.480 0.000 0.000 0.306 11 M C -0.663 175.638 176.300 0.002 0.000 1.054 11 M CA -0.472 54.816 55.300 -0.019 0.000 0.922 11 M CB 2.743 35.301 32.600 -0.071 0.000 1.632 11 M HN 0.264 nan 8.290 nan 0.000 0.436 12 I N 4.183 124.749 120.570 -0.007 0.000 2.325 12 I HA 0.383 4.553 4.170 0.000 0.000 0.291 12 I C -0.177 175.924 176.117 -0.026 0.000 1.019 12 I CA -0.859 60.438 61.300 -0.005 0.000 1.302 12 I CB 0.860 38.860 38.000 -0.000 0.000 1.401 12 I HN 0.422 nan 8.210 nan 0.000 0.485 13 V N 4.179 124.074 119.914 -0.033 0.000 2.769 13 V HA 0.498 4.618 4.120 0.000 0.000 0.312 13 V C -2.363 173.701 176.094 -0.051 0.000 1.061 13 V CA -1.832 60.452 62.300 -0.026 0.000 0.931 13 V CB 1.573 33.396 31.823 0.001 0.000 1.010 13 V HN 0.408 nan 8.190 nan 0.000 0.433 14 P HA 0.045 nan 4.420 nan 0.000 0.215 14 P C -2.149 175.123 177.300 -0.046 0.000 1.157 14 P CA 1.276 64.349 63.100 -0.045 0.000 0.868 14 P CB -1.262 30.423 31.700 -0.025 0.000 0.788 15 P HA 0.075 nan 4.420 nan 0.000 0.274 15 P C 0.605 177.894 177.300 -0.018 0.000 1.231 15 P CA 0.206 63.297 63.100 -0.015 0.000 0.790 15 P CB 0.350 32.051 31.700 0.002 0.000 0.951 16 A N 2.794 125.609 122.820 -0.009 0.000 1.940 16 A HA -0.195 4.125 4.320 0.000 0.000 0.219 16 A C 2.137 179.732 177.584 0.019 0.000 1.176 16 A CA 2.246 54.286 52.037 0.005 0.000 0.631 16 A CB -1.766 17.241 19.000 0.011 0.000 0.814 16 A HN 0.565 nan 8.150 nan 0.000 0.446 17 A N -1.185 121.645 122.820 0.017 0.000 1.986 17 A HA 0.226 4.546 4.320 0.000 0.000 0.220 17 A C 2.129 179.731 177.584 0.031 0.000 1.171 17 A CA 1.795 53.846 52.037 0.024 0.000 0.640 17 A CB -1.423 17.590 19.000 0.021 0.000 0.811 17 A HN 2.119 nan 8.150 nan 0.000 0.451 18 G N -1.333 107.484 108.800 0.028 0.000 2.314 18 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 18 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 18 G C -0.112 174.816 174.900 0.046 0.000 1.059 18 G CA 0.432 45.554 45.100 0.038 0.000 0.982 18 G HN 0.538 nan 8.290 nan 0.000 0.505 19 L N -0.320 120.929 121.223 0.044 0.000 2.350 19 L HA 0.449 4.789 4.340 0.000 0.000 0.275 19 L C 1.198 178.110 176.870 0.069 0.000 1.099 19 L CA -1.217 53.656 54.840 0.054 0.000 0.808 19 L CB 1.498 43.584 42.059 0.045 0.000 1.149 19 L HN 0.001 nan 8.230 nan 0.000 0.442 20 V N 3.692 123.660 119.914 0.091 0.000 2.540 20 V HA 0.025 4.145 4.120 0.000 0.000 0.297 20 V C -1.732 174.444 176.094 0.138 0.000 1.024 20 V CA -1.067 61.310 62.300 0.129 0.000 1.105 20 V CB -0.095 31.826 31.823 0.164 0.000 0.938 20 V HN 0.654 nan 8.190 nan 0.000 0.482 21 P HA 0.097 nan 4.420 nan 0.000 0.268 21 P C 0.663 177.995 177.300 0.053 0.000 1.208 21 P CA 0.077 63.286 63.100 0.181 0.000 0.777 21 P CB 0.594 32.481 31.700 0.313 0.000 0.875 22 A N 1.967 124.761 122.820 -0.043 0.000 2.070 22 A HA -0.189 4.131 4.320 0.000 0.000 0.220 22 A C 1.498 178.893 177.584 -0.314 0.000 1.159 22 A CA 1.855 53.810 52.037 -0.136 0.000 0.656 22 A CB -1.272 17.669 19.000 -0.098 0.000 0.800 22 A HN 0.610 nan 8.150 nan 0.000 0.453 23 D N 0.044 120.160 120.400 -0.473 0.000 2.133 23 D HA -0.096 4.544 4.640 0.000 0.000 0.195 23 D C 2.015 177.707 176.300 -1.013 0.000 0.997 23 D CA 1.487 55.020 54.000 -0.778 0.000 0.840 23 D CB -0.373 39.902 40.800 -0.876 0.000 0.947 23 D HN 0.435 nan 8.370 nan 0.000 0.452 24 G N 0.811 108.798 108.800 -1.354 0.000 2.476 24 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 24 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 24 G C 1.694 176.358 174.900 -0.394 0.000 1.164 24 G CA 1.043 45.536 45.100 -1.011 0.000 0.768 24 G HN 0.393 nan 8.290 nan 0.000 0.560 25 A N 0.120 122.776 122.820 -0.274 0.000 2.019 25 A HA 0.008 4.328 4.320 0.000 0.000 0.219 25 A C 2.486 179.982 177.584 -0.147 0.000 1.164 25 A CA 1.484 53.448 52.037 -0.121 0.000 0.644 25 A CB -0.199 18.752 19.000 -0.083 0.000 0.805 25 A HN 0.330 nan 8.150 nan 0.000 0.449 26 R N -1.083 119.250 120.500 -0.278 0.000 2.105 26 R HA 0.231 4.571 4.340 0.000 0.000 0.214 26 R C 1.948 178.031 176.300 -0.362 0.000 1.091 26 R CA 0.731 56.654 56.100 -0.295 0.000 1.007 26 R CB -0.515 29.535 30.300 -0.416 0.000 0.912 26 R HN 0.500 nan 8.270 nan 0.000 0.450 27 L N -0.641 120.254 121.223 -0.547 0.000 2.162 27 L HA -0.010 4.330 4.340 0.000 0.000 0.205 27 L C 0.321 176.821 176.870 -0.616 0.000 1.086 27 L CA 1.015 55.434 54.840 -0.701 0.000 0.778 27 L CB 0.128 41.619 42.059 -0.946 0.000 0.928 27 L HN 0.097 nan 8.230 nan 0.000 0.446 28 Y N -1.000 119.282 120.300 -0.029 0.000 2.470 28 Y HA 0.250 4.800 4.550 0.000 0.000 0.352 28 Y C -1.713 174.292 175.900 0.175 0.000 0.967 28 Y CA -2.161 56.036 58.100 0.161 0.000 1.121 28 Y CB 0.063 38.765 38.460 0.403 0.000 1.149 28 Y HN -0.035 nan 8.280 nan 0.000 0.641 29 P HA -0.095 nan 4.420 nan 0.000 0.228 29 P C 0.285 177.684 177.300 0.165 0.000 1.151 29 P CA 1.402 64.583 63.100 0.135 0.000 0.770 29 P CB 0.593 32.331 31.700 0.064 0.000 0.786 30 D N -0.767 119.746 120.400 0.190 0.000 2.369 30 D HA 0.162 4.802 4.640 0.000 0.000 0.211 30 D C 0.774 177.151 176.300 0.128 0.000 1.077 30 D CA 0.172 54.255 54.000 0.140 0.000 0.842 30 D CB 0.599 41.465 40.800 0.109 0.000 0.947 30 D HN 0.256 nan 8.370 nan 0.000 0.509 31 L N 2.087 123.423 121.223 0.187 0.000 2.322 31 L HA 0.383 4.723 4.340 0.000 0.000 0.279 31 L C -2.268 174.578 176.870 -0.040 0.000 1.036 31 L CA -1.873 52.975 54.840 0.014 0.000 0.807 31 L CB 1.283 43.281 42.059 -0.102 0.000 1.226 31 L HN -0.295 nan 8.230 nan 0.000 0.433 32 P HA 0.362 nan 4.420 nan 0.000 0.286 32 P C -1.262 175.837 177.300 -0.336 0.000 1.269 32 P CA -0.091 62.940 63.100 -0.115 0.000 0.787 32 P CB 0.528 32.178 31.700 -0.084 0.000 0.920 33 F N 3.064 123.055 119.950 0.069 0.000 2.520 33 F HA 0.549 5.076 4.527 0.000 0.000 0.322 33 F C 0.673 176.504 175.800 0.053 0.000 1.103 33 F CA -0.922 57.120 58.000 0.070 0.000 0.926 33 F CB 1.715 40.807 39.000 0.153 0.000 1.154 33 F HN 0.202 nan 8.300 nan 0.000 0.453 34 I N 0.495 121.177 120.570 0.185 0.000 2.785 34 I HA 1.009 5.179 4.170 0.000 0.000 0.302 34 I C -1.145 175.038 176.117 0.111 0.000 1.069 34 I CA -0.986 60.387 61.300 0.123 0.000 1.045 34 I CB 2.121 40.159 38.000 0.064 0.000 1.236 34 I HN 0.600 nan 8.210 nan 0.000 0.429 35 A N 2.980 125.855 122.820 0.092 0.000 2.413 35 A HA 0.807 5.127 4.320 0.000 0.000 0.307 35 A C -0.869 176.759 177.584 0.073 0.000 1.087 35 A CA -0.652 51.429 52.037 0.073 0.000 0.750 35 A CB 1.919 20.962 19.000 0.070 0.000 1.296 35 A HN 0.739 nan 8.150 nan 0.000 0.423 36 S N 0.398 116.145 115.700 0.079 0.000 2.605 36 S HA 0.634 5.104 4.470 0.000 0.000 0.308 36 S C 0.026 174.683 174.600 0.094 0.000 1.113 36 S CA 0.098 58.376 58.200 0.131 0.000 1.049 36 S CB 0.868 64.183 63.200 0.191 0.000 1.001 36 S HN 1.572 nan 8.310 nan 0.000 0.480 37 G N 3.757 112.603 108.800 0.077 0.000 2.338 37 G HA2 0.475 4.435 3.960 0.000 0.000 0.298 37 G HA3 0.475 4.435 3.960 0.000 0.000 0.298 37 G C 0.653 175.446 174.900 -0.177 0.000 1.140 37 G CA -0.623 44.461 45.100 -0.028 0.000 0.860 37 G HN 0.782 nan 8.290 nan 0.000 0.470 38 L N 2.290 123.337 121.223 -0.293 0.000 2.179 38 L HA 0.179 4.519 4.340 0.000 0.000 0.208 38 L C 1.969 178.729 176.870 -0.183 0.000 1.096 38 L CA 0.894 55.466 54.840 -0.447 0.000 0.779 38 L CB -0.826 41.044 42.059 -0.316 0.000 0.922 38 L HN 0.889 nan 8.230 nan 0.000 0.443 46 E N 0.175 120.343 120.200 -0.054 0.000 2.008 46 E HA 0.232 4.582 4.350 0.000 0.000 0.191 46 E C 1.220 177.770 176.600 -0.083 0.000 0.986 46 E CA 1.500 57.860 56.400 -0.067 0.000 0.807 46 E CB -0.749 28.909 29.700 -0.069 0.000 0.766 46 E HN 0.559 nan 8.360 nan 0.000 0.450 47 G N -0.365 108.360 108.800 -0.126 0.000 2.606 47 G HA2 0.094 4.054 3.960 0.000 0.000 0.252 47 G HA3 0.094 4.054 3.960 0.000 0.000 0.252 47 G C 0.404 175.199 174.900 -0.174 0.000 1.206 47 G CA 0.145 45.111 45.100 -0.224 0.000 0.861 47 G HN 0.389 nan 8.290 nan 0.000 0.561 48 Y N -1.003 119.311 120.300 0.024 0.000 2.151 48 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 48 Y C 2.070 178.030 175.900 0.100 0.000 1.166 48 Y CA 1.772 59.917 58.100 0.074 0.000 1.163 48 Y CB -0.408 38.109 38.460 0.095 0.000 0.974 48 Y HN 0.359 nan 8.280 nan 0.000 0.511 49 D N 1.080 121.483 120.400 0.005 0.000 2.097 49 D HA -0.180 4.460 4.640 0.000 0.000 0.195 49 D C 2.371 178.709 176.300 0.063 0.000 0.989 49 D CA 1.785 55.853 54.000 0.113 0.000 0.827 49 D CB -0.427 40.376 40.800 0.006 0.000 0.966 49 D HN 0.538 nan 8.370 nan 0.000 0.456 50 A N 0.702 123.518 122.820 -0.006 0.000 1.930 50 A HA -0.101 4.219 4.320 0.000 0.000 0.217 50 A C 2.576 180.186 177.584 0.044 0.000 1.175 50 A CA 0.973 53.016 52.037 0.010 0.000 0.627 50 A CB -0.691 18.297 19.000 -0.021 0.000 0.815 50 A HN 0.126 nan 8.150 nan 0.000 0.443 51 V N 0.243 120.191 119.914 0.057 0.000 2.287 51 V HA -0.293 3.827 4.120 0.000 0.000 0.248 51 V C 2.431 178.599 176.094 0.123 0.000 1.053 51 V CA 2.211 64.562 62.300 0.086 0.000 1.027 51 V CB -0.669 31.218 31.823 0.105 0.000 0.646 51 V HN 0.583 nan 8.190 nan 0.000 0.447 52 I N -0.423 120.247 120.570 0.166 0.000 2.226 52 I HA -0.181 3.989 4.170 0.000 0.000 0.245 52 I C 2.638 178.807 176.117 0.088 0.000 1.100 52 I CA 1.294 62.677 61.300 0.139 0.000 1.374 52 I CB -0.434 37.657 38.000 0.151 0.000 1.057 52 I HN 0.303 nan 8.210 nan 0.000 0.413 53 E N 0.196 120.447 120.200 0.084 0.000 2.077 53 E HA -0.208 4.142 4.350 0.000 0.000 0.193 53 E C 2.303 178.954 176.600 0.084 0.000 0.989 53 E CA 1.371 57.810 56.400 0.066 0.000 0.800 53 E CB -0.464 29.268 29.700 0.053 0.000 0.746 53 E HN 0.317 nan 8.360 nan 0.000 0.452 54 S N 0.234 115.995 115.700 0.102 0.000 2.368 54 S HA -0.108 4.362 4.470 0.000 0.000 0.225 54 S C 2.142 176.874 174.600 0.219 0.000 1.030 54 S CA 0.992 59.294 58.200 0.170 0.000 0.999 54 S CB -0.067 63.198 63.200 0.108 0.000 0.844 54 S HN 0.049 nan 8.310 nan 0.000 0.459 55 V N 1.215 121.198 119.914 0.115 0.000 2.343 55 V HA -0.110 4.010 4.120 0.000 0.000 0.247 55 V C 2.411 178.564 176.094 0.097 0.000 1.051 55 V CA 1.707 64.061 62.300 0.091 0.000 1.036 55 V CB -0.633 31.225 31.823 0.058 0.000 0.654 55 V HN 0.394 nan 8.190 nan 0.000 0.451 56 V N 0.485 120.441 119.914 0.069 0.000 2.343 56 V HA -0.275 3.845 4.120 0.000 0.000 0.247 56 V C 2.339 178.458 176.094 0.041 0.000 1.051 56 V CA 2.364 64.688 62.300 0.040 0.000 1.036 56 V CB -0.666 31.169 31.823 0.020 0.000 0.654 56 V HN 0.664 nan 8.190 nan 0.000 0.451 57 D N -0.415 120.018 120.400 0.054 0.000 2.104 57 D HA -0.217 4.423 4.640 0.000 0.000 0.194 57 D C 1.974 178.230 176.300 -0.073 0.000 0.994 57 D CA 1.777 55.769 54.000 -0.014 0.000 0.830 57 D CB -0.154 40.628 40.800 -0.031 0.000 0.959 57 D HN 0.640 nan 8.370 nan 0.000 0.452 58 H N -0.627 118.444 119.070 0.001 0.000 2.423 58 H HA 0.215 4.771 4.556 0.000 0.000 0.297 58 H C 1.982 177.308 175.328 -0.004 0.000 1.075 58 H CA 1.225 57.274 56.048 0.001 0.000 1.342 58 H CB -0.265 29.500 29.762 0.004 0.000 1.395 58 H HN 0.225 nan 8.280 nan 0.000 0.530 59 A N 1.200 124.075 122.820 0.092 0.000 1.908 59 A HA -0.201 4.119 4.320 0.000 0.000 0.218 59 A C 2.249 179.838 177.584 0.008 0.000 1.181 59 A CA 1.548 53.608 52.037 0.037 0.000 0.627 59 A CB -0.305 18.707 19.000 0.021 0.000 0.818 59 A HN 0.322 nan 8.150 nan 0.000 0.445 60 R N -0.708 119.788 120.500 -0.007 0.000 2.096 60 R HA -0.093 4.247 4.340 0.000 0.000 0.235 60 R C 2.388 178.669 176.300 -0.032 0.000 1.127 60 R CA 1.390 57.476 56.100 -0.023 0.000 0.968 60 R CB -0.322 29.959 30.300 -0.031 0.000 0.861 60 R HN 0.529 nan 8.270 nan 0.000 0.440 61 R N 0.578 121.049 120.500 -0.047 0.000 2.081 61 R HA -0.071 4.269 4.340 0.000 0.000 0.235 61 R C 2.399 178.689 176.300 -0.017 0.000 1.131 61 R CA 1.139 57.208 56.100 -0.051 0.000 0.960 61 R CB -0.376 29.867 30.300 -0.095 0.000 0.856 61 R HN 0.192 nan 8.270 nan 0.000 0.436 62 L N 0.608 121.831 121.223 0.001 0.000 2.056 62 L HA -0.204 4.136 4.340 0.000 0.000 0.207 62 L C 2.908 179.773 176.870 -0.008 0.000 1.078 62 L CA 1.124 55.968 54.840 0.006 0.000 0.749 62 L CB -0.586 41.483 42.059 0.016 0.000 0.901 62 L HN 0.252 nan 8.230 nan 0.000 0.433 63 Q N 1.104 120.897 119.800 -0.013 0.000 2.045 63 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 63 Q C 2.167 178.156 176.000 -0.019 0.000 0.991 63 Q CA 2.174 57.966 55.803 -0.018 0.000 0.851 63 Q CB -0.092 28.634 28.738 -0.019 0.000 0.911 63 Q HN 0.252 nan 8.270 nan 0.000 0.418 64 K N 0.437 120.825 120.400 -0.019 0.000 2.103 64 K HA -0.144 4.176 4.320 0.000 0.000 0.207 64 K C 1.939 178.530 176.600 -0.015 0.000 1.048 64 K CA 1.642 57.918 56.287 -0.018 0.000 0.930 64 K CB -0.058 32.429 32.500 -0.022 0.000 0.716 64 K HN 0.300 nan 8.250 nan 0.000 0.444 65 Q N -1.408 118.385 119.800 -0.012 0.000 2.482 65 Q HA 0.133 4.473 4.340 0.000 0.000 0.209 65 Q C 0.456 176.449 176.000 -0.011 0.000 0.961 65 Q CA 0.576 56.375 55.803 -0.007 0.000 0.945 65 Q CB 0.554 29.293 28.738 0.001 0.000 1.012 65 Q HN 0.548 nan 8.270 nan 0.000 0.515 66 G N 0.171 108.961 108.800 -0.017 0.000 2.138 66 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 66 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 66 G C 0.130 175.011 174.900 -0.033 0.000 0.998 66 G CA -0.267 44.819 45.100 -0.023 0.000 0.668 66 G HN 0.478 nan 8.290 nan 0.000 0.516 67 A N 0.027 122.828 122.820 -0.031 0.000 2.498 67 A HA 0.736 5.056 4.320 0.000 0.000 0.239 67 A C 1.596 179.150 177.584 -0.050 0.000 1.068 67 A CA 1.161 53.172 52.037 -0.043 0.000 0.766 67 A CB 0.614 19.595 19.000 -0.032 0.000 1.003 67 A HN 1.765 nan 8.150 nan 0.000 0.497 68 A N 2.025 124.805 122.820 -0.067 0.000 2.030 68 A HA 0.425 4.745 4.320 0.000 0.000 0.215 68 A C 0.930 178.476 177.584 -0.064 0.000 1.164 68 A CA 1.411 53.409 52.037 -0.065 0.000 0.697 68 A CB -0.480 18.473 19.000 -0.078 0.000 0.827 68 A HN 2.072 nan 8.150 nan 0.000 0.457 69 V N -3.964 115.908 119.914 -0.070 0.000 3.114 69 V HA 0.791 4.911 4.120 0.000 0.000 0.308 69 V C -1.223 174.838 176.094 -0.054 0.000 1.168 69 V CA -0.897 61.364 62.300 -0.064 0.000 1.015 69 V CB 1.777 33.553 31.823 -0.078 0.000 1.050 69 V HN 0.015 nan 8.190 nan 0.000 0.433 70 V N 1.916 121.803 119.914 -0.045 0.000 2.577 70 V HA 0.713 4.833 4.120 0.000 0.000 0.303 70 V C -0.106 175.964 176.094 -0.039 0.000 1.042 70 V CA -0.078 62.201 62.300 -0.034 0.000 0.872 70 V CB 1.781 33.592 31.823 -0.020 0.000 0.998 70 V HN 1.159 nan 8.190 nan 0.000 0.423 71 S N 4.180 119.853 115.700 -0.044 0.000 2.454 71 S HA 0.618 5.088 4.470 0.000 0.000 0.306 71 S C -0.789 173.785 174.600 -0.044 0.000 1.100 71 S CA -0.561 57.608 58.200 -0.052 0.000 1.087 71 S CB 1.167 64.321 63.200 -0.076 0.000 1.019 71 S HN 0.647 nan 8.310 nan 0.000 0.480 72 L N 6.384 127.586 121.223 -0.036 0.000 2.407 72 L HA 0.416 4.756 4.340 0.000 0.000 0.282 72 L C 0.060 176.910 176.870 -0.033 0.000 1.110 72 L CA 0.591 55.415 54.840 -0.027 0.000 0.863 72 L CB 0.189 42.238 42.059 -0.016 0.000 1.207 72 L HN 0.709 nan 8.230 nan 0.000 0.454 73 M N 5.211 124.791 119.600 -0.034 0.000 3.123 73 M HA 0.370 4.850 4.480 0.000 0.000 0.283 73 M C 0.439 176.742 176.300 0.006 0.000 1.191 73 M CA -0.034 55.252 55.300 -0.024 0.000 1.012 73 M CB -0.028 32.535 32.600 -0.062 0.000 1.247 73 M HN 0.661 nan 8.290 nan 0.000 0.542 74 G N 0.122 108.927 108.800 0.007 0.000 2.416 74 G HA2 0.466 4.426 3.960 0.000 0.000 0.324 74 G HA3 0.466 4.426 3.960 0.000 0.000 0.324 74 G C 0.590 175.516 174.900 0.044 0.000 1.194 74 G CA -0.266 44.845 45.100 0.019 0.000 0.922 74 G HN 0.320 nan 8.290 nan 0.000 0.467 75 T N 1.902 116.497 114.554 0.069 0.000 2.614 75 T HA -0.158 4.192 4.350 0.000 0.000 0.263 75 T C 2.794 177.581 174.700 0.145 0.000 1.055 75 T CA 1.854 64.042 62.100 0.146 0.000 1.162 75 T CB -0.281 68.621 68.868 0.055 0.000 0.863 75 T HN 0.424 nan 8.240 nan 0.000 0.414 76 S N 1.741 117.437 115.700 -0.006 0.000 2.365 76 S HA -0.067 4.403 4.470 0.000 0.000 0.225 76 S C 2.103 176.743 174.600 0.068 0.000 1.039 76 S CA 1.118 59.321 58.200 0.005 0.000 1.033 76 S CB -0.707 62.429 63.200 -0.106 0.000 0.887 76 S HN 0.294 nan 8.310 nan 0.000 0.447 77 L N 1.080 122.324 121.223 0.035 0.000 2.127 77 L HA -0.116 4.224 4.340 0.000 0.000 0.211 77 L C 2.413 179.340 176.870 0.095 0.000 1.089 77 L CA 1.008 55.888 54.840 0.067 0.000 0.757 77 L CB -0.417 41.673 42.059 0.051 0.000 0.899 77 L HN 0.248 nan 8.230 nan 0.000 0.434 78 S N -1.492 114.214 115.700 0.010 0.000 2.446 78 S HA 0.055 4.525 4.470 0.000 0.000 0.225 78 S C 1.438 175.804 174.600 -0.390 0.000 1.016 78 S CA 0.840 58.928 58.200 -0.187 0.000 0.943 78 S CB 0.020 62.994 63.200 -0.377 0.000 0.786 78 S HN 0.279 nan 8.310 nan 0.000 0.508 79 F N -1.457 118.419 119.950 -0.124 0.000 2.577 79 F HA 0.324 4.851 4.527 0.000 0.000 0.276 79 F C 1.786 177.623 175.800 0.061 0.000 1.032 79 F CA -0.529 57.323 58.000 -0.246 0.000 1.297 79 F CB -0.475 38.343 39.000 -0.303 0.000 1.061 79 F HN 0.082 nan 8.300 nan 0.000 0.680 80 Y N 1.508 121.887 120.300 0.132 0.000 2.165 80 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 80 Y C 2.090 178.010 175.900 0.033 0.000 1.155 80 Y CA 1.785 59.920 58.100 0.059 0.000 1.164 80 Y CB -0.043 38.401 38.460 -0.027 0.000 0.978 80 Y HN -0.163 nan 8.280 nan 0.000 0.513 81 R N 0.387 120.955 120.500 0.113 0.000 2.317 81 R HA 0.240 4.580 4.340 0.000 0.000 0.208 81 R C 0.590 176.931 176.300 0.069 0.000 0.914 81 R CA 0.615 56.676 56.100 -0.064 0.000 1.060 81 R CB -0.035 29.912 30.300 -0.588 0.000 1.015 81 R HN 0.493 nan 8.270 nan 0.000 0.498 82 G N -0.405 108.548 108.800 0.254 0.000 2.592 82 G HA2 -0.176 3.784 3.960 0.000 0.000 0.684 82 G HA3 -0.176 3.784 3.960 0.000 0.000 0.684 82 G C 0.323 175.358 174.900 0.224 0.000 1.291 82 G CA -0.411 44.842 45.100 0.255 0.000 0.891 82 G HN 0.117 nan 8.290 nan 0.000 0.544 83 A N -0.584 122.096 122.820 -0.234 0.000 1.970 83 A HA 0.490 4.810 4.320 0.000 0.000 0.216 83 A C 2.850 180.392 177.584 -0.070 0.000 1.170 83 A CA 2.864 54.656 52.037 -0.408 0.000 0.645 83 A CB -0.796 17.758 19.000 -0.744 0.000 0.816 83 A HN 2.413 nan 8.150 nan 0.000 0.447 84 A N -0.900 121.905 122.820 -0.026 0.000 1.873 84 A HA -0.028 4.292 4.320 0.000 0.000 0.215 84 A C 2.027 179.651 177.584 0.067 0.000 1.186 84 A CA 1.487 53.530 52.037 0.009 0.000 0.616 84 A CB -0.761 18.243 19.000 0.007 0.000 0.823 84 A HN 0.641 nan 8.150 nan 0.000 0.442 85 F N 1.397 121.347 119.950 0.001 0.000 2.095 85 F HA -0.270 4.257 4.527 0.000 0.000 0.298 85 F C 2.035 177.859 175.800 0.040 0.000 1.104 85 F CA 2.211 60.225 58.000 0.023 0.000 1.232 85 F CB -0.409 38.621 39.000 0.049 0.000 0.987 85 F HN 0.362 nan 8.300 nan 0.000 0.475 86 N N 0.352 119.216 118.700 0.273 0.000 2.094 86 N HA -0.218 4.522 4.740 0.000 0.000 0.191 86 N C 1.837 177.342 175.510 -0.007 0.000 1.023 86 N CA 1.781 54.925 53.050 0.156 0.000 0.857 86 N CB -0.471 38.194 38.487 0.295 0.000 1.013 86 N HN 0.376 nan 8.380 nan 0.000 0.426 87 A N 0.007 122.820 122.820 -0.011 0.000 1.898 87 A HA 0.082 4.402 4.320 0.000 0.000 0.216 87 A C 2.313 179.842 177.584 -0.093 0.000 1.181 87 A CA 1.785 53.796 52.037 -0.044 0.000 0.620 87 A CB -1.153 17.825 19.000 -0.037 0.000 0.819 87 A HN 0.455 nan 8.150 nan 0.000 0.442 88 A N -0.649 122.085 122.820 -0.144 0.000 1.898 88 A HA 0.025 4.345 4.320 0.000 0.000 0.216 88 A C 2.095 179.541 177.584 -0.231 0.000 1.181 88 A CA 1.633 53.561 52.037 -0.181 0.000 0.620 88 A CB -0.588 18.285 19.000 -0.212 0.000 0.819 88 A HN 0.588 nan 8.150 nan 0.000 0.442 89 L N -0.004 121.006 121.223 -0.355 0.000 2.083 89 L HA -0.100 4.240 4.340 0.000 0.000 0.209 89 L C 2.442 179.220 176.870 -0.153 0.000 1.083 89 L CA 2.686 57.340 54.840 -0.310 0.000 0.752 89 L CB -1.103 40.719 42.059 -0.396 0.000 0.899 89 L HN 0.389 nan 8.230 nan 0.000 0.433 90 T N -1.221 113.263 114.554 -0.116 0.000 2.684 90 T HA -0.179 4.171 4.350 0.000 0.000 0.267 90 T C 1.976 176.637 174.700 -0.065 0.000 1.036 90 T CA 1.723 63.781 62.100 -0.070 0.000 1.148 90 T CB -0.422 68.416 68.868 -0.050 0.000 0.863 90 T HN 0.204 nan 8.240 nan 0.000 0.436 91 V N 1.666 121.537 119.914 -0.073 0.000 2.343 91 V HA -0.154 3.966 4.120 0.000 0.000 0.247 91 V C 2.887 178.946 176.094 -0.058 0.000 1.051 91 V CA 1.567 63.831 62.300 -0.060 0.000 1.036 91 V CB -1.240 30.548 31.823 -0.059 0.000 0.654 91 V HN 0.534 nan 8.190 nan 0.000 0.451 92 A N -0.372 122.404 122.820 -0.073 0.000 1.908 92 A HA -0.272 4.048 4.320 0.000 0.000 0.218 92 A C 2.248 179.806 177.584 -0.043 0.000 1.181 92 A CA 2.398 54.399 52.037 -0.060 0.000 0.627 92 A CB -0.482 18.473 19.000 -0.075 0.000 0.818 92 A HN 0.510 nan 8.150 nan 0.000 0.445 93 M N -1.632 117.942 119.600 -0.044 0.000 2.132 93 M HA -0.114 4.366 4.480 0.000 0.000 0.263 93 M C 2.434 178.717 176.300 -0.028 0.000 1.065 93 M CA 1.784 57.066 55.300 -0.029 0.000 1.122 93 M CB -0.322 32.261 32.600 -0.027 0.000 1.365 93 M HN 0.469 nan 8.290 nan 0.000 0.411 94 R N 0.561 121.040 120.500 -0.034 0.000 2.081 94 R HA -0.143 4.197 4.340 0.000 0.000 0.235 94 R C 1.886 178.169 176.300 -0.029 0.000 1.131 94 R CA 1.341 57.422 56.100 -0.032 0.000 0.960 94 R CB -0.002 30.277 30.300 -0.035 0.000 0.856 94 R HN 0.306 nan 8.270 nan 0.000 0.436 95 E N 0.119 120.301 120.200 -0.029 0.000 2.150 95 E HA -0.129 4.221 4.350 0.000 0.000 0.193 95 E C 1.775 178.362 176.600 -0.022 0.000 0.985 95 E CA 1.165 57.550 56.400 -0.026 0.000 0.814 95 E CB -0.092 29.592 29.700 -0.026 0.000 0.752 95 E HN 0.445 nan 8.360 nan 0.000 0.466 96 A N 1.059 123.866 122.820 -0.021 0.000 1.968 96 A HA -0.098 4.222 4.320 0.000 0.000 0.217 96 A C 2.357 179.930 177.584 -0.018 0.000 1.169 96 A CA 2.013 54.040 52.037 -0.018 0.000 0.638 96 A CB -0.432 18.559 19.000 -0.014 0.000 0.812 96 A HN 0.364 nan 8.150 nan 0.000 0.446 97 T N -5.388 109.154 114.554 -0.020 0.000 3.023 97 T HA 0.399 4.749 4.350 0.000 0.000 0.249 97 T C 1.496 176.183 174.700 -0.022 0.000 1.050 97 T CA 1.166 63.254 62.100 -0.020 0.000 1.088 97 T CB 0.032 68.888 68.868 -0.020 0.000 0.946 97 T HN 1.647 nan 8.240 nan 0.000 0.480 98 G N 1.505 110.291 108.800 -0.023 0.000 2.143 98 G HA2 -0.189 3.771 3.960 0.000 0.000 0.248 98 G HA3 -0.189 3.771 3.960 0.000 0.000 0.248 98 G C -0.138 174.745 174.900 -0.027 0.000 0.991 98 G CA 0.425 45.510 45.100 -0.024 0.000 0.689 98 G HN 0.655 nan 8.290 nan 0.000 0.522 99 L N -0.051 121.155 121.223 -0.029 0.000 2.330 99 L HA 0.532 4.872 4.340 0.000 0.000 0.271 99 L C -2.111 174.737 176.870 -0.036 0.000 1.013 99 L CA -2.653 52.166 54.840 -0.034 0.000 0.816 99 L CB 1.891 43.929 42.059 -0.034 0.000 1.287 99 L HN -0.187 nan 8.230 nan 0.000 0.435 100 P HA 0.069 nan 4.420 nan 0.000 0.267 100 P C -1.081 176.191 177.300 -0.046 0.000 1.205 100 P CA -0.177 62.897 63.100 -0.045 0.000 0.765 100 P CB 0.469 32.138 31.700 -0.052 0.000 0.828 101 C N 2.074 121.348 119.300 -0.043 0.000 2.707 101 C HA 0.838 5.298 4.460 0.000 0.000 0.313 101 C C 0.379 175.344 174.990 -0.041 0.000 1.209 101 C CA 0.046 59.040 59.018 -0.041 0.000 1.635 101 C CB 2.126 29.845 27.740 -0.036 0.000 2.206 101 C HN 0.613 nan 8.230 nan 0.000 0.485 102 T N 0.057 114.587 114.554 -0.040 0.000 2.671 102 T HA 0.840 5.190 4.350 0.000 0.000 0.300 102 T C -0.854 173.825 174.700 -0.036 0.000 1.238 102 T CA 0.045 62.123 62.100 -0.036 0.000 1.020 102 T CB 1.723 70.567 68.868 -0.040 0.000 1.503 102 T HN 1.007 nan 8.240 nan 0.000 0.497 103 T N -0.855 113.678 114.554 -0.036 0.000 2.865 103 T HA 0.430 4.780 4.350 0.000 0.000 0.294 103 T C 1.272 175.934 174.700 -0.062 0.000 1.119 103 T CA -0.527 61.541 62.100 -0.054 0.000 1.007 103 T CB 1.332 70.156 68.868 -0.073 0.000 1.225 103 T HN 0.707 nan 8.240 nan 0.000 0.515 104 M N 1.513 121.065 119.600 -0.079 0.000 2.159 104 M HA -0.079 4.401 4.480 0.000 0.000 0.263 104 M C 2.174 178.387 176.300 -0.146 0.000 1.063 104 M CA 2.499 57.775 55.300 -0.039 0.000 1.110 104 M CB -0.426 32.191 32.600 0.029 0.000 1.374 104 M HN 0.866 nan 8.290 nan 0.000 0.411 105 S N -0.988 114.395 115.700 -0.529 0.000 2.383 105 S HA -0.122 4.348 4.470 0.000 0.000 0.227 105 S C 1.703 176.174 174.600 -0.215 0.000 1.026 105 S CA 1.722 59.349 58.200 -0.955 0.000 0.981 105 S CB -1.108 60.927 63.200 -1.941 0.000 0.818 105 S HN 0.525 nan 8.310 nan 0.000 0.472 106 T N 2.814 117.330 114.554 -0.063 0.000 2.746 106 T HA 0.040 4.390 4.350 0.000 0.000 0.267 106 T C 2.238 177.001 174.700 0.105 0.000 1.039 106 T CA 1.433 63.571 62.100 0.064 0.000 1.142 106 T CB -0.908 67.983 68.868 0.038 0.000 0.866 106 T HN 0.635 nan 8.240 nan 0.000 0.444 107 A N 1.004 123.884 122.820 0.100 0.000 1.892 107 A HA -0.113 4.208 4.320 0.000 0.000 0.218 107 A C 2.601 180.348 177.584 0.271 0.000 1.188 107 A CA 1.735 53.901 52.037 0.214 0.000 0.631 107 A CB -1.174 17.951 19.000 0.209 0.000 0.822 107 A HN 0.354 nan 8.150 nan 0.000 0.447 108 V N 0.127 120.166 119.914 0.209 0.000 2.295 108 V HA -0.273 3.847 4.120 0.000 0.000 0.246 108 V C 2.598 178.818 176.094 0.210 0.000 1.049 108 V CA 2.007 64.441 62.300 0.222 0.000 1.024 108 V CB -0.790 31.233 31.823 0.334 0.000 0.648 108 V HN 0.584 nan 8.190 nan 0.000 0.447 109 L N 0.203 121.565 121.223 0.232 0.000 2.013 109 L HA -0.246 4.094 4.340 0.000 0.000 0.212 109 L C 2.496 179.477 176.870 0.186 0.000 1.073 109 L CA 1.878 56.847 54.840 0.215 0.000 0.753 109 L CB -0.880 41.312 42.059 0.221 0.000 0.890 109 L HN 0.397 nan 8.230 nan 0.000 0.432 110 N N 0.312 119.146 118.700 0.224 0.000 2.120 110 N HA -0.135 4.605 4.740 0.000 0.000 0.188 110 N C 1.815 177.519 175.510 0.323 0.000 1.024 110 N CA 1.549 54.770 53.050 0.284 0.000 0.852 110 N CB -0.696 37.982 38.487 0.318 0.000 1.003 110 N HN 0.378 nan 8.380 nan 0.000 0.424 111 G N 1.059 109.995 108.800 0.227 0.000 2.404 111 G HA2 -0.143 3.818 3.960 0.000 0.000 0.215 111 G HA3 -0.143 3.818 3.960 0.000 0.000 0.215 111 G C 1.674 176.521 174.900 -0.087 0.000 1.174 111 G CA 0.358 45.357 45.100 -0.169 0.000 0.780 111 G HN 0.228 nan 8.290 nan 0.000 0.537 112 L N -0.162 121.068 121.223 0.011 0.000 2.083 112 L HA -0.025 4.315 4.340 0.000 0.000 0.209 112 L C 2.916 179.807 176.870 0.034 0.000 1.083 112 L CA 1.295 56.147 54.840 0.020 0.000 0.752 112 L CB -0.339 41.760 42.059 0.066 0.000 0.899 112 L HN 0.189 nan 8.230 nan 0.000 0.433 113 R N 0.404 120.945 120.500 0.068 0.000 2.073 113 R HA -0.174 4.166 4.340 0.000 0.000 0.234 113 R C 2.343 178.680 176.300 0.062 0.000 1.134 113 R CA 1.478 57.620 56.100 0.071 0.000 0.952 113 R CB -0.306 30.049 30.300 0.092 0.000 0.850 113 R HN 0.317 nan 8.270 nan 0.000 0.433 114 A N 0.720 123.588 122.820 0.079 0.000 2.024 114 A HA -0.108 4.212 4.320 0.000 0.000 0.220 114 A C 1.921 179.514 177.584 0.015 0.000 1.164 114 A CA 1.212 53.294 52.037 0.076 0.000 0.643 114 A CB -0.292 18.793 19.000 0.143 0.000 0.806 114 A HN 0.391 nan 8.150 nan 0.000 0.451 115 L N -1.470 119.740 121.223 -0.022 0.000 2.640 115 L HA 0.277 4.617 4.340 0.000 0.000 0.230 115 L C 1.424 178.288 176.870 -0.011 0.000 1.123 115 L CA 0.365 55.183 54.840 -0.037 0.000 0.900 115 L CB -0.018 41.992 42.059 -0.080 0.000 1.146 115 L HN 0.516 nan 8.230 nan 0.000 0.484 116 G N 0.913 109.718 108.800 0.009 0.000 2.198 116 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 116 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 116 G C 0.042 174.954 174.900 0.019 0.000 1.042 116 G CA 0.075 45.185 45.100 0.017 0.000 0.791 116 G HN 0.122 nan 8.290 nan 0.000 0.502 117 V N -0.096 119.830 119.914 0.020 0.000 2.385 117 V HA 0.431 4.551 4.120 0.000 0.000 0.269 117 V C 1.401 177.519 176.094 0.040 0.000 1.043 117 V CA 0.057 62.374 62.300 0.029 0.000 0.906 117 V CB 1.247 33.085 31.823 0.024 0.000 0.995 117 V HN 0.454 nan 8.190 nan 0.000 0.467 118 R N 2.805 123.329 120.500 0.041 0.000 2.221 118 R HA 0.303 4.643 4.340 0.000 0.000 0.195 118 R C 0.447 176.774 176.300 0.044 0.000 0.956 118 R CA 0.080 56.206 56.100 0.042 0.000 1.064 118 R CB 0.518 30.839 30.300 0.035 0.000 1.049 118 R HN 0.512 nan 8.270 nan 0.000 0.534 119 R N 1.113 121.641 120.500 0.046 0.000 2.288 119 R HA 0.321 4.661 4.340 0.000 0.000 0.326 119 R C -1.380 174.956 176.300 0.059 0.000 0.959 119 R CA -0.276 55.852 56.100 0.046 0.000 0.834 119 R CB 2.453 32.778 30.300 0.041 0.000 1.157 119 R HN -0.127 nan 8.270 nan 0.000 0.470 120 V N 2.595 122.542 119.914 0.056 0.000 2.487 120 V HA 0.716 4.836 4.120 0.000 0.000 0.298 120 V C -0.674 175.454 176.094 0.056 0.000 1.028 120 V CA -0.519 61.817 62.300 0.061 0.000 0.860 120 V CB 1.640 33.498 31.823 0.059 0.000 0.991 120 V HN 0.873 nan 8.190 nan 0.000 0.427 121 A N 6.877 129.740 122.820 0.072 0.000 2.306 121 A HA 0.852 5.172 4.320 0.000 0.000 0.314 121 A C -1.019 176.589 177.584 0.040 0.000 1.164 121 A CA -0.519 51.555 52.037 0.062 0.000 0.822 121 A CB 0.907 19.972 19.000 0.108 0.000 1.130 121 A HN 0.822 nan 8.150 nan 0.000 0.496 122 L N 1.589 122.822 121.223 0.017 0.000 2.307 122 L HA 0.664 5.004 4.340 0.000 0.000 0.284 122 L C 0.391 177.248 176.870 -0.022 0.000 1.023 122 L CA 0.241 55.076 54.840 -0.009 0.000 0.810 122 L CB 1.838 43.884 42.059 -0.021 0.000 1.231 122 L HN 0.771 nan 8.230 nan 0.000 0.423 123 A N 1.846 124.640 122.820 -0.043 0.000 2.332 123 A HA 0.803 5.123 4.320 0.000 0.000 0.300 123 A C -0.239 177.263 177.584 -0.136 0.000 1.153 123 A CA -0.227 51.770 52.037 -0.066 0.000 0.764 123 A CB 1.005 19.979 19.000 -0.042 0.000 1.174 123 A HN 0.682 nan 8.150 nan 0.000 0.467 124 T N -1.711 112.721 114.554 -0.203 0.000 2.838 124 T HA 0.691 5.041 4.350 0.000 0.000 0.292 124 T C 0.313 174.716 174.700 -0.495 0.000 1.113 124 T CA 0.108 61.946 62.100 -0.437 0.000 1.008 124 T CB 1.627 70.186 68.868 -0.515 0.000 1.259 124 T HN 1.390 nan 8.240 nan 0.000 0.520 125 A N 0.273 122.561 122.820 -0.886 0.000 2.460 125 A HA 0.555 4.875 4.320 0.000 0.000 0.258 125 A C -0.658 176.747 177.584 -0.299 0.000 1.300 125 A CA -0.336 51.396 52.037 -0.509 0.000 0.913 125 A CB -0.654 18.134 19.000 -0.353 0.000 1.031 125 A HN 0.653 nan 8.150 nan 0.000 0.512 126 Y N -0.505 119.787 120.300 -0.013 0.000 2.562 126 Y HA 0.598 5.149 4.550 0.000 0.000 0.343 126 Y C 0.502 176.400 175.900 -0.002 0.000 1.025 126 Y CA -2.575 55.522 58.100 -0.007 0.000 1.082 126 Y CB 0.462 38.916 38.460 -0.009 0.000 1.264 126 Y HN 0.252 nan 8.280 nan 0.000 0.478 127 I N -1.454 119.222 120.570 0.176 0.000 3.060 127 I HA 0.193 4.363 4.170 0.000 0.000 0.285 127 I C 1.069 177.247 176.117 0.102 0.000 1.190 127 I CA -0.172 61.189 61.300 0.101 0.000 1.363 127 I CB 0.708 38.753 38.000 0.076 0.000 1.396 127 I HN 0.696 nan 8.210 nan 0.000 0.607 128 D N 1.399 121.839 120.400 0.066 0.000 2.149 128 D HA -0.239 4.401 4.640 0.000 0.000 0.198 128 D C 1.557 177.893 176.300 0.061 0.000 0.990 128 D CA 1.815 55.848 54.000 0.054 0.000 0.839 128 D CB 0.025 40.846 40.800 0.035 0.000 0.948 128 D HN 0.685 nan 8.370 nan 0.000 0.460 129 D N -0.455 119.987 120.400 0.071 0.000 2.182 129 D HA -0.124 4.516 4.640 0.000 0.000 0.201 129 D C 2.175 178.548 176.300 0.121 0.000 0.986 129 D CA 0.670 54.722 54.000 0.087 0.000 0.847 129 D CB -0.002 40.860 40.800 0.103 0.000 0.942 129 D HN 0.221 nan 8.370 nan 0.000 0.467 130 V N 1.546 121.541 119.914 0.136 0.000 2.346 130 V HA -0.159 3.961 4.120 0.000 0.000 0.244 130 V C 2.042 178.186 176.094 0.083 0.000 1.037 130 V CA 1.076 63.461 62.300 0.142 0.000 1.029 130 V CB -0.413 31.460 31.823 0.084 0.000 0.663 130 V HN 0.092 nan 8.190 nan 0.000 0.454 131 N N 0.347 119.110 118.700 0.105 0.000 2.094 131 N HA -0.220 4.520 4.740 0.000 0.000 0.191 131 N C 1.891 177.411 175.510 0.016 0.000 1.023 131 N CA 1.522 54.612 53.050 0.067 0.000 0.857 131 N CB -0.388 38.134 38.487 0.059 0.000 1.013 131 N HN 0.512 nan 8.380 nan 0.000 0.426 132 E N 0.948 121.155 120.200 0.011 0.000 2.110 132 E HA -0.137 4.213 4.350 0.000 0.000 0.193 132 E C 1.560 178.136 176.600 -0.039 0.000 0.988 132 E CA 0.773 57.166 56.400 -0.011 0.000 0.804 132 E CB 0.201 29.893 29.700 -0.012 0.000 0.745 132 E HN 0.228 nan 8.360 nan 0.000 0.458 133 R N 0.049 120.495 120.500 -0.089 0.000 2.115 133 R HA -0.055 4.285 4.340 0.000 0.000 0.226 133 R C 2.477 178.776 176.300 -0.002 0.000 1.100 133 R CA 0.317 56.328 56.100 -0.148 0.000 0.980 133 R CB -0.679 29.341 30.300 -0.467 0.000 0.875 133 R HN 0.186 nan 8.270 nan 0.000 0.445 134 L N 0.693 121.896 121.223 -0.034 0.000 2.017 134 L HA -0.093 4.247 4.340 0.000 0.000 0.208 134 L C 2.509 179.404 176.870 0.042 0.000 1.073 134 L CA 1.935 56.712 54.840 -0.105 0.000 0.745 134 L CB -0.858 41.017 42.059 -0.306 0.000 0.894 134 L HN 0.125 nan 8.230 nan 0.000 0.432 135 A N -0.802 122.034 122.820 0.026 0.000 1.908 135 A HA -0.187 4.133 4.320 0.000 0.000 0.218 135 A C 2.472 180.112 177.584 0.094 0.000 1.181 135 A CA 1.868 53.939 52.037 0.056 0.000 0.627 135 A CB -0.995 18.020 19.000 0.026 0.000 0.818 135 A HN 0.415 nan 8.150 nan 0.000 0.445 136 A N -1.278 121.590 122.820 0.080 0.000 1.902 136 A HA -0.056 4.264 4.320 0.000 0.000 0.217 136 A C 2.080 179.740 177.584 0.128 0.000 1.181 136 A CA 1.526 53.604 52.037 0.068 0.000 0.623 136 A CB -0.729 18.283 19.000 0.019 0.000 0.818 136 A HN 0.685 nan 8.150 nan 0.000 0.443 137 F N 0.709 120.698 119.950 0.064 0.000 2.069 137 F HA -0.192 4.335 4.527 0.000 0.000 0.298 137 F C 1.964 177.839 175.800 0.126 0.000 1.113 137 F CA 1.921 59.998 58.000 0.128 0.000 1.214 137 F CB -0.199 38.971 39.000 0.284 0.000 0.978 137 F HN 0.156 nan 8.300 nan 0.000 0.474 138 L N 0.167 121.670 121.223 0.467 0.000 2.042 138 L HA -0.249 4.091 4.340 0.000 0.000 0.210 138 L C 2.775 179.721 176.870 0.127 0.000 1.076 138 L CA 1.285 56.305 54.840 0.300 0.000 0.749 138 L CB -1.300 40.898 42.059 0.231 0.000 0.893 138 L HN 0.266 nan 8.230 nan 0.000 0.432 139 A N -0.588 122.284 122.820 0.088 0.000 2.067 139 A HA -0.202 4.118 4.320 0.000 0.000 0.219 139 A C 2.188 179.772 177.584 0.001 0.000 1.158 139 A CA 1.430 53.490 52.037 0.038 0.000 0.661 139 A CB -0.369 18.648 19.000 0.030 0.000 0.801 139 A HN 0.449 nan 8.150 nan 0.000 0.452 140 E N -0.368 119.811 120.200 -0.035 0.000 2.435 140 E HA -0.041 4.309 4.350 0.000 0.000 0.195 140 E C 0.488 177.020 176.600 -0.113 0.000 1.029 140 E CA 0.403 56.746 56.400 -0.094 0.000 0.865 140 E CB 0.176 29.770 29.700 -0.177 0.000 0.833 140 E HN 0.470 nan 8.360 nan 0.000 0.510 141 E N -0.123 120.027 120.200 -0.082 0.000 2.736 141 E HA 0.128 4.478 4.350 0.000 0.000 0.208 141 E C -0.360 176.243 176.600 0.006 0.000 0.996 141 E CA -0.151 56.217 56.400 -0.053 0.000 1.104 141 E CB 1.026 30.699 29.700 -0.045 0.000 1.111 141 E HN 0.051 nan 8.360 nan 0.000 0.455 142 S N -0.236 115.466 115.700 0.004 0.000 3.382 142 S HA -0.196 4.274 4.470 0.000 0.000 0.293 142 S C 0.441 175.061 174.600 0.033 0.000 1.262 142 S CA 0.618 58.827 58.200 0.016 0.000 0.969 142 S CB -1.679 61.529 63.200 0.013 0.000 1.136 142 S HN 0.317 nan 8.310 nan 0.000 0.635 143 L N 0.528 121.780 121.223 0.048 0.000 2.375 143 L HA 0.679 5.019 4.340 0.000 0.000 0.268 143 L C 0.325 177.225 176.870 0.049 0.000 1.058 143 L CA -0.959 53.916 54.840 0.059 0.000 0.803 143 L CB 1.116 43.228 42.059 0.087 0.000 1.212 143 L HN 0.015 nan 8.230 nan 0.000 0.451 144 V N 2.428 122.369 119.914 0.044 0.000 2.313 144 V HA 0.286 4.406 4.120 0.000 0.000 0.278 144 V C -2.177 173.940 176.094 0.039 0.000 1.017 144 V CA -1.585 60.736 62.300 0.035 0.000 0.823 144 V CB 1.187 33.026 31.823 0.025 0.000 1.010 144 V HN 0.559 nan 8.190 nan 0.000 0.443 145 P HA 0.175 nan 4.420 nan 0.000 0.276 145 P C 0.786 178.099 177.300 0.022 0.000 1.243 145 P CA 0.002 63.123 63.100 0.035 0.000 0.768 145 P CB 1.105 32.828 31.700 0.037 0.000 0.856 146 T N 0.302 114.868 114.554 0.019 0.000 3.057 146 T HA 0.421 4.771 4.350 0.000 0.000 0.254 146 T C 0.827 175.525 174.700 -0.003 0.000 1.094 146 T CA 0.355 62.459 62.100 0.005 0.000 1.088 146 T CB -0.169 68.699 68.868 0.000 0.000 0.934 146 T HN 0.646 nan 8.240 nan 0.000 0.497 147 G N -0.737 108.064 108.800 0.003 0.000 2.340 147 G HA2 0.421 4.381 3.960 0.000 0.000 0.300 147 G HA3 0.421 4.381 3.960 0.000 0.000 0.300 147 G C -1.708 173.193 174.900 0.002 0.000 1.488 147 G CA -0.686 44.412 45.100 -0.002 0.000 0.878 147 G HN 0.407 nan 8.290 nan 0.000 0.618 148 C N -0.111 119.188 119.300 -0.002 0.000 2.626 148 C HA 0.941 5.401 4.460 0.000 0.000 0.310 148 C C 0.162 175.146 174.990 -0.010 0.000 1.191 148 C CA -0.779 58.236 59.018 -0.006 0.000 1.517 148 C CB 1.656 29.394 27.740 -0.003 0.000 2.102 148 C HN 0.890 nan 8.230 nan 0.000 0.479 149 R N 1.165 121.654 120.500 -0.018 0.000 2.686 149 R HA 0.773 5.113 4.340 0.000 0.000 0.283 149 R C -0.911 175.364 176.300 -0.042 0.000 0.978 149 R CA 0.089 56.176 56.100 -0.021 0.000 0.897 149 R CB 2.038 32.330 30.300 -0.013 0.000 1.192 149 R HN 0.863 nan 8.270 nan 0.000 0.457 150 S N 1.727 117.402 115.700 -0.041 0.000 2.599 150 S HA 0.536 5.006 4.470 0.000 0.000 0.287 150 S C -0.749 173.822 174.600 -0.050 0.000 1.105 150 S CA -0.838 57.323 58.200 -0.064 0.000 0.899 150 S CB 1.261 64.427 63.200 -0.055 0.000 1.100 150 S HN 0.360 nan 8.310 nan 0.000 0.482 151 L N 1.397 122.583 121.223 -0.062 0.000 2.461 151 L HA 0.300 4.640 4.340 0.000 0.000 0.272 151 L C 1.432 178.287 176.870 -0.026 0.000 1.197 151 L CA -0.033 54.782 54.840 -0.042 0.000 0.836 151 L CB 0.229 42.259 42.059 -0.048 0.000 1.105 151 L HN 0.976 nan 8.230 nan 0.000 0.477 152 G N 3.287 112.077 108.800 -0.017 0.000 3.393 152 G HA2 0.250 4.210 3.960 0.000 0.000 0.255 152 G HA3 0.250 4.210 3.960 0.000 0.000 0.255 152 G C 0.496 175.392 174.900 -0.006 0.000 1.097 152 G CA -0.378 44.717 45.100 -0.009 0.000 0.780 152 G HN 0.425 nan 8.290 nan 0.000 0.540 153 I N 2.131 122.696 120.570 -0.009 0.000 2.683 153 I HA -0.002 4.168 4.170 0.000 0.000 0.286 153 I C 2.064 178.180 176.117 -0.001 0.000 1.175 153 I CA 0.330 61.626 61.300 -0.006 0.000 1.429 153 I CB 1.369 39.364 38.000 -0.009 0.000 1.371 153 I HN 0.180 nan 8.210 nan 0.000 0.569 154 T N 1.653 116.207 114.554 0.000 0.000 3.010 154 T HA 0.081 4.431 4.350 0.000 0.000 0.252 154 T C 1.020 175.723 174.700 0.004 0.000 1.047 154 T CA 0.237 62.339 62.100 0.003 0.000 1.140 154 T CB -0.211 68.659 68.868 0.003 0.000 0.885 154 T HN 0.655 nan 8.240 nan 0.000 0.464 155 G N 1.068 109.870 108.800 0.002 0.000 2.432 155 G HA2 0.431 4.392 3.960 0.000 0.000 0.257 155 G HA3 0.431 4.392 3.960 0.000 0.000 0.257 155 G C 0.926 175.828 174.900 0.004 0.000 1.238 155 G CA -0.453 44.649 45.100 0.003 0.000 0.838 155 G HN 0.153 nan 8.290 nan 0.000 0.547 156 V N 1.833 121.750 119.914 0.006 0.000 2.295 156 V HA -0.173 3.947 4.120 0.000 0.000 0.246 156 V C 2.635 178.733 176.094 0.006 0.000 1.049 156 V CA 2.090 64.394 62.300 0.008 0.000 1.024 156 V CB -0.517 31.311 31.823 0.008 0.000 0.648 156 V HN 0.842 nan 8.190 nan 0.000 0.447 157 E N -0.080 120.123 120.200 0.004 0.000 2.077 157 E HA -0.221 4.129 4.350 0.000 0.000 0.193 157 E C 2.362 178.962 176.600 0.000 0.000 0.989 157 E CA 1.352 57.753 56.400 0.002 0.000 0.800 157 E CB -0.237 29.464 29.700 0.001 0.000 0.746 157 E HN 0.566 nan 8.360 nan 0.000 0.452 158 A N 1.230 124.049 122.820 -0.000 0.000 1.892 158 A HA -0.225 4.095 4.320 0.000 0.000 0.218 158 A C 2.146 179.727 177.584 -0.004 0.000 1.188 158 A CA 1.568 53.603 52.037 -0.003 0.000 0.631 158 A CB -0.429 18.569 19.000 -0.003 0.000 0.822 158 A HN 0.194 nan 8.150 nan 0.000 0.447 159 M N -0.579 119.020 119.600 -0.002 0.000 2.117 159 M HA -0.144 4.336 4.480 0.000 0.000 0.262 159 M C 2.443 178.742 176.300 -0.002 0.000 1.065 159 M CA 1.639 56.938 55.300 -0.003 0.000 1.114 159 M CB -1.357 31.245 32.600 0.004 0.000 1.361 159 M HN 0.508 nan 8.290 nan 0.000 0.408 160 A N -0.369 122.451 122.820 0.001 0.000 2.067 160 A HA -0.102 4.218 4.320 0.000 0.000 0.219 160 A C 2.079 179.661 177.584 -0.003 0.000 1.158 160 A CA 1.075 53.113 52.037 0.002 0.000 0.661 160 A CB -0.427 18.576 19.000 0.005 0.000 0.801 160 A HN 0.494 nan 8.150 nan 0.000 0.452 161 R N -0.570 119.927 120.500 -0.005 0.000 2.393 161 R HA 0.204 4.545 4.340 0.000 0.000 0.244 161 R C -0.419 175.875 176.300 -0.011 0.000 0.920 161 R CA -0.236 55.859 56.100 -0.007 0.000 1.076 161 R CB 0.265 30.561 30.300 -0.006 0.000 1.119 161 R HN 0.269 nan 8.270 nan 0.000 0.524 162 V N 3.725 123.632 119.914 -0.013 0.000 2.557 162 V HA -0.109 4.011 4.120 0.000 0.000 0.301 162 V C 0.411 176.495 176.094 -0.017 0.000 1.026 162 V CA 0.384 62.674 62.300 -0.017 0.000 1.137 162 V CB 0.135 31.945 31.823 -0.022 0.000 0.917 162 V HN 0.320 nan 8.190 nan 0.000 0.484 163 D N 3.155 123.545 120.400 -0.016 0.000 2.549 163 D HA 0.251 4.891 4.640 0.000 0.000 0.270 163 D C 1.029 177.319 176.300 -0.016 0.000 1.181 163 D CA -0.416 53.574 54.000 -0.016 0.000 1.070 163 D CB 0.770 41.562 40.800 -0.013 0.000 1.154 163 D HN 0.300 nan 8.370 nan 0.000 0.602 164 T N -0.418 114.127 114.554 -0.014 0.000 2.746 164 T HA -0.051 4.299 4.350 0.000 0.000 0.267 164 T C 1.843 176.535 174.700 -0.013 0.000 1.039 164 T CA 1.994 64.086 62.100 -0.013 0.000 1.142 164 T CB -0.552 68.311 68.868 -0.009 0.000 0.866 164 T HN 0.587 nan 8.240 nan 0.000 0.444 165 A N 1.386 124.199 122.820 -0.012 0.000 1.902 165 A HA -0.133 4.187 4.320 0.000 0.000 0.217 165 A C 2.561 180.137 177.584 -0.013 0.000 1.181 165 A CA 2.092 54.122 52.037 -0.012 0.000 0.623 165 A CB -1.279 17.714 19.000 -0.011 0.000 0.818 165 A HN 0.473 nan 8.150 nan 0.000 0.443 166 T N 0.625 115.170 114.554 -0.014 0.000 2.708 166 T HA -0.111 4.239 4.350 0.000 0.000 0.266 166 T C 1.813 176.501 174.700 -0.020 0.000 1.037 166 T CA 1.548 63.638 62.100 -0.016 0.000 1.146 166 T CB -0.420 68.437 68.868 -0.018 0.000 0.865 166 T HN 0.377 nan 8.240 nan 0.000 0.435 167 L N 0.653 121.863 121.223 -0.022 0.000 2.083 167 L HA -0.082 4.258 4.340 0.000 0.000 0.209 167 L C 2.677 179.534 176.870 -0.021 0.000 1.083 167 L CA 0.844 55.668 54.840 -0.026 0.000 0.752 167 L CB -0.721 41.323 42.059 -0.025 0.000 0.899 167 L HN 0.149 nan 8.230 nan 0.000 0.433 168 V N 0.047 119.951 119.914 -0.017 0.000 2.295 168 V HA -0.324 3.796 4.120 0.000 0.000 0.246 168 V C 2.168 178.257 176.094 -0.010 0.000 1.049 168 V CA 2.224 64.515 62.300 -0.015 0.000 1.024 168 V CB -0.465 31.349 31.823 -0.015 0.000 0.648 168 V HN 0.480 nan 8.190 nan 0.000 0.447 169 D N -0.375 120.020 120.400 -0.008 0.000 2.144 169 D HA -0.194 4.446 4.640 0.000 0.000 0.199 169 D C 1.958 178.258 176.300 0.000 0.000 0.984 169 D CA 1.162 55.160 54.000 -0.002 0.000 0.834 169 D CB -0.094 40.703 40.800 -0.004 0.000 0.955 169 D HN 0.287 nan 8.370 nan 0.000 0.465 170 L N 0.017 121.234 121.223 -0.009 0.000 2.017 170 L HA -0.134 4.206 4.340 0.000 0.000 0.208 170 L C 2.153 179.024 176.870 0.001 0.000 1.073 170 L CA 1.657 56.490 54.840 -0.012 0.000 0.745 170 L CB -0.751 41.290 42.059 -0.029 0.000 0.894 170 L HN 0.241 nan 8.230 nan 0.000 0.432 171 C N -1.718 117.581 119.300 -0.000 0.000 2.429 171 C HA -0.115 4.345 4.460 0.000 0.000 0.277 171 C C 2.732 177.753 174.990 0.052 0.000 1.262 171 C CA 0.851 59.877 59.018 0.013 0.000 1.733 171 C CB -0.867 26.867 27.740 -0.011 0.000 2.010 171 C HN 0.496 nan 8.230 nan 0.000 0.483 172 V N 0.808 120.746 119.914 0.041 0.000 2.332 172 V HA -0.241 3.879 4.120 0.000 0.000 0.248 172 V C 2.584 178.743 176.094 0.108 0.000 1.055 172 V CA 1.955 64.301 62.300 0.077 0.000 1.038 172 V CB -0.655 31.193 31.823 0.041 0.000 0.651 172 V HN 0.503 nan 8.190 nan 0.000 0.450 173 R N -0.207 120.329 120.500 0.061 0.000 2.092 173 R HA -0.065 4.275 4.340 0.000 0.000 0.231 173 R C 2.455 178.783 176.300 0.047 0.000 1.119 173 R CA 1.327 57.453 56.100 0.044 0.000 0.970 173 R CB -0.574 29.737 30.300 0.019 0.000 0.864 173 R HN 0.541 nan 8.270 nan 0.000 0.440 174 A N 0.778 123.632 122.820 0.056 0.000 1.883 174 A HA -0.221 4.100 4.320 0.000 0.000 0.217 174 A C 1.953 179.594 177.584 0.094 0.000 1.186 174 A CA 1.288 53.359 52.037 0.056 0.000 0.624 174 A CB -0.684 18.347 19.000 0.051 0.000 0.822 174 A HN 0.352 nan 8.150 nan 0.000 0.444 175 F N 0.814 120.755 119.950 -0.015 0.000 2.134 175 F HA -0.132 4.395 4.527 0.000 0.000 0.299 175 F C 2.216 178.010 175.800 -0.009 0.000 1.097 175 F CA 2.097 60.091 58.000 -0.011 0.000 1.264 175 F CB -0.319 38.674 39.000 -0.011 0.000 1.001 175 F HN 0.371 nan 8.300 nan 0.000 0.479 176 E N -0.327 119.887 120.200 0.023 0.000 2.153 176 E HA -0.168 4.182 4.350 0.000 0.000 0.194 176 E C 2.137 178.669 176.600 -0.113 0.000 0.988 176 E CA 0.910 57.269 56.400 -0.068 0.000 0.811 176 E CB -0.298 29.411 29.700 0.015 0.000 0.746 176 E HN 0.462 nan 8.360 nan 0.000 0.466 177 A N 0.366 123.141 122.820 -0.076 0.000 2.123 177 A HA 0.302 4.622 4.320 0.000 0.000 0.214 177 A C 1.343 178.869 177.584 -0.097 0.000 1.152 177 A CA 0.775 52.771 52.037 -0.069 0.000 0.728 177 A CB 0.409 19.389 19.000 -0.034 0.000 0.814 177 A HN 0.147 nan 8.150 nan 0.000 0.464 178 A N -0.020 122.711 122.820 -0.149 0.000 3.317 178 A HA 0.566 4.886 4.320 0.000 0.000 0.307 178 A C -1.824 175.566 177.584 -0.323 0.000 1.003 178 A CA -0.705 51.236 52.037 -0.159 0.000 0.882 178 A CB 0.458 19.412 19.000 -0.076 0.000 1.136 178 A HN 0.140 nan 8.150 nan 0.000 0.488 179 P HA -0.091 nan 4.420 nan 0.000 0.226 179 P C 0.114 177.171 177.300 -0.405 0.000 1.153 179 P CA 0.895 63.591 63.100 -0.673 0.000 0.777 179 P CB -0.009 31.443 31.700 -0.414 0.000 0.794 180 D N -0.568 119.707 120.400 -0.207 0.000 2.494 180 D HA 0.047 4.688 4.640 0.000 0.000 0.249 180 D C -0.224 176.060 176.300 -0.027 0.000 1.223 180 D CA -0.064 53.884 54.000 -0.087 0.000 0.865 180 D CB -0.539 40.225 40.800 -0.060 0.000 0.974 180 D HN -0.026 nan 8.370 nan 0.000 0.491 181 S N 0.030 115.732 115.700 0.004 0.000 2.501 181 S HA 0.188 4.658 4.470 0.000 0.000 0.301 181 S C 0.399 175.131 174.600 0.221 0.000 1.096 181 S CA -0.774 57.502 58.200 0.126 0.000 1.063 181 S CB 2.249 65.561 63.200 0.186 0.000 1.042 181 S HN -0.001 nan 8.310 nan 0.000 0.494 182 D N 1.219 121.702 120.400 0.139 0.000 2.333 182 D HA 0.289 4.929 4.640 0.000 0.000 0.208 182 D C 0.867 177.211 176.300 0.073 0.000 0.984 182 D CA 0.663 54.722 54.000 0.099 0.000 0.873 182 D CB 0.486 41.322 40.800 0.060 0.000 0.935 182 D HN 0.705 nan 8.370 nan 0.000 0.521 183 G N -0.514 108.338 108.800 0.088 0.000 2.349 183 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 183 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 183 G C -1.742 173.188 174.900 0.051 0.000 1.380 183 G CA -0.789 44.329 45.100 0.030 0.000 0.811 183 G HN -0.005 nan 8.290 nan 0.000 0.519 184 I N 0.147 120.724 120.570 0.012 0.000 2.545 184 I HA 0.442 4.612 4.170 0.000 0.000 0.292 184 I C -1.060 175.061 176.117 0.007 0.000 1.040 184 I CA -0.910 60.402 61.300 0.021 0.000 1.068 184 I CB 2.204 40.205 38.000 0.002 0.000 1.251 184 I HN 0.405 nan 8.210 nan 0.000 0.424 185 L N 7.313 128.543 121.223 0.012 0.000 2.276 185 L HA 0.503 4.843 4.340 0.000 0.000 0.286 185 L C -1.150 175.711 176.870 -0.015 0.000 1.024 185 L CA -0.359 54.483 54.840 0.004 0.000 0.826 185 L CB 1.201 43.264 42.059 0.006 0.000 1.211 185 L HN 0.471 nan 8.230 nan 0.000 0.422 186 L N 4.681 125.897 121.223 -0.012 0.000 2.275 186 L HA 0.647 4.987 4.340 0.000 0.000 0.288 186 L C -0.335 176.521 176.870 -0.023 0.000 1.046 186 L CA 0.473 55.296 54.840 -0.029 0.000 0.805 186 L CB 1.446 43.494 42.059 -0.018 0.000 1.193 186 L HN 0.709 nan 8.230 nan 0.000 0.426 187 S N 4.384 120.039 115.700 -0.075 0.000 2.789 187 S HA 0.409 4.880 4.470 0.000 0.000 0.286 187 S C -0.467 174.037 174.600 -0.160 0.000 1.153 187 S CA -0.561 57.625 58.200 -0.023 0.000 1.084 187 S CB 0.329 63.565 63.200 0.061 0.000 1.036 187 S HN 0.761 nan 8.310 nan 0.000 0.484 188 C N 4.319 123.598 119.300 -0.035 0.000 2.660 188 C HA 0.660 5.120 4.460 0.000 0.000 0.265 188 C C 1.634 176.669 174.990 0.075 0.000 1.573 188 C CA -0.267 58.704 59.018 -0.078 0.000 1.751 188 C CB -1.318 26.385 27.740 -0.062 0.000 3.033 188 C HN 1.220 nan 8.230 nan 0.000 0.511 189 G N 2.010 110.961 108.800 0.252 0.000 2.622 189 G HA2 -0.204 3.756 3.960 0.000 0.000 0.307 189 G HA3 -0.204 3.756 3.960 0.000 0.000 0.307 189 G C 0.982 175.965 174.900 0.138 0.000 1.226 189 G CA 0.488 45.728 45.100 0.233 0.000 0.997 189 G HN 0.834 nan 8.290 nan 0.000 0.551 190 G N -0.303 108.557 108.800 0.100 0.000 2.985 190 G HA2 0.443 4.403 3.960 0.000 0.000 0.209 190 G HA3 0.443 4.403 3.960 0.000 0.000 0.209 190 G C 0.719 175.649 174.900 0.049 0.000 1.165 190 G CA 0.817 45.963 45.100 0.076 0.000 0.776 190 G HN 0.944 nan 8.290 nan 0.000 0.541 191 L N 1.034 122.281 121.223 0.039 0.000 2.456 191 L HA 0.342 4.682 4.340 0.000 0.000 0.272 191 L C 0.151 177.019 176.870 -0.005 0.000 1.189 191 L CA -0.598 54.248 54.840 0.010 0.000 0.846 191 L CB 0.821 42.880 42.059 -0.001 0.000 1.111 191 L HN 0.000 nan 8.230 nan 0.000 0.475 192 L N 4.152 125.358 121.223 -0.027 0.000 2.410 192 L HA 0.260 4.600 4.340 0.000 0.000 0.273 192 L C 0.982 177.823 176.870 -0.050 0.000 1.144 192 L CA 1.190 55.996 54.840 -0.058 0.000 0.863 192 L CB 0.731 42.745 42.059 -0.075 0.000 1.140 192 L HN 0.918 nan 8.230 nan 0.000 0.463 193 T N 0.710 115.229 114.554 -0.058 0.000 3.058 193 T HA 0.176 4.526 4.350 0.000 0.000 0.278 193 T C 1.557 176.235 174.700 -0.038 0.000 0.974 193 T CA -0.111 61.968 62.100 -0.035 0.000 0.893 193 T CB -0.248 68.613 68.868 -0.012 0.000 1.138 193 T HN 0.438 nan 8.240 nan 0.000 0.529 194 L N 1.403 122.568 121.223 -0.096 0.000 2.012 194 L HA -0.068 4.272 4.340 0.000 0.000 0.210 194 L C 2.300 179.216 176.870 0.077 0.000 1.073 194 L CA 1.726 56.495 54.840 -0.118 0.000 0.748 194 L CB -0.468 41.317 42.059 -0.455 0.000 0.891 194 L HN 0.221 nan 8.230 nan 0.000 0.431 195 D N -0.081 120.364 120.400 0.075 0.000 2.178 195 D HA -0.125 4.515 4.640 0.000 0.000 0.202 195 D C 2.187 178.514 176.300 0.045 0.000 0.974 195 D CA 1.309 55.365 54.000 0.094 0.000 0.841 195 D CB -0.000 40.831 40.800 0.053 0.000 0.953 195 D HN 0.325 nan 8.370 nan 0.000 0.478 196 A N 0.697 123.531 122.820 0.023 0.000 1.972 196 A HA -0.132 4.188 4.320 0.000 0.000 0.219 196 A C 2.311 179.903 177.584 0.012 0.000 1.169 196 A CA 0.715 52.756 52.037 0.007 0.000 0.635 196 A CB -0.604 18.393 19.000 -0.004 0.000 0.810 196 A HN 0.184 nan 8.150 nan 0.000 0.446 197 I N 0.532 121.124 120.570 0.035 0.000 2.099 197 I HA -0.195 3.975 4.170 0.000 0.000 0.239 197 I C -0.266 175.864 176.117 0.021 0.000 1.066 197 I CA 1.862 63.185 61.300 0.039 0.000 1.324 197 I CB -1.238 36.816 38.000 0.091 0.000 1.037 197 I HN 0.262 nan 8.210 nan 0.000 0.401 198 P HA -0.183 nan 4.420 nan 0.000 0.219 198 P C 1.322 178.607 177.300 -0.024 0.000 1.150 198 P CA 1.595 64.693 63.100 -0.004 0.000 0.814 198 P CB 0.030 31.717 31.700 -0.022 0.000 0.787 199 E N 0.604 120.792 120.200 -0.021 0.000 2.072 199 E HA -0.106 4.244 4.350 0.000 0.000 0.191 199 E C 1.978 178.555 176.600 -0.038 0.000 0.985 199 E CA 1.028 57.411 56.400 -0.028 0.000 0.801 199 E CB -1.257 28.430 29.700 -0.022 0.000 0.750 199 E HN -0.074 nan 8.360 nan 0.000 0.452 200 V N 1.107 120.998 119.914 -0.039 0.000 2.343 200 V HA -0.247 3.873 4.120 0.000 0.000 0.247 200 V C 2.171 178.212 176.094 -0.089 0.000 1.051 200 V CA 2.275 64.539 62.300 -0.060 0.000 1.036 200 V CB -0.555 31.235 31.823 -0.054 0.000 0.654 200 V HN 0.324 nan 8.190 nan 0.000 0.451 201 E N -0.299 119.857 120.200 -0.074 0.000 2.110 201 E HA -0.248 4.102 4.350 0.000 0.000 0.193 201 E C 2.442 178.991 176.600 -0.085 0.000 0.988 201 E CA 1.189 57.536 56.400 -0.087 0.000 0.804 201 E CB -0.176 29.487 29.700 -0.061 0.000 0.745 201 E HN 0.450 nan 8.360 nan 0.000 0.458 202 R N 0.965 121.427 120.500 -0.064 0.000 2.075 202 R HA -0.066 4.274 4.340 0.000 0.000 0.232 202 R C 2.281 178.544 176.300 -0.061 0.000 1.126 202 R CA 1.059 57.126 56.100 -0.055 0.000 0.963 202 R CB 0.068 30.342 30.300 -0.043 0.000 0.858 202 R HN 0.010 nan 8.270 nan 0.000 0.435 203 R N -0.050 120.411 120.500 -0.065 0.000 2.092 203 R HA -0.039 4.301 4.340 0.000 0.000 0.231 203 R C 2.199 178.445 176.300 -0.090 0.000 1.119 203 R CA 1.298 57.362 56.100 -0.061 0.000 0.970 203 R CB -0.024 30.246 30.300 -0.049 0.000 0.864 203 R HN 0.284 nan 8.270 nan 0.000 0.440 204 L N -1.906 119.219 121.223 -0.163 0.000 2.357 204 L HA 0.217 4.557 4.340 0.000 0.000 0.211 204 L C 1.274 177.974 176.870 -0.284 0.000 1.075 204 L CA 0.567 55.221 54.840 -0.309 0.000 0.830 204 L CB 0.073 41.802 42.059 -0.550 0.000 0.996 204 L HN 0.442 nan 8.230 nan 0.000 0.467 205 G N 1.362 110.046 108.800 -0.195 0.000 2.147 205 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 205 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 205 G C 0.098 174.908 174.900 -0.151 0.000 1.005 205 G CA 0.317 45.338 45.100 -0.132 0.000 0.713 205 G HN 0.320 nan 8.290 nan 0.000 0.515 206 V N -3.380 116.398 119.914 -0.228 0.000 2.914 206 V HA 0.970 5.090 4.120 0.000 0.000 0.314 206 V C -2.322 173.689 176.094 -0.137 0.000 1.084 206 V CA -2.619 59.577 62.300 -0.174 0.000 0.963 206 V CB 2.269 33.960 31.823 -0.221 0.000 1.025 206 V HN 0.070 nan 8.190 nan 0.000 0.432 207 P HA 0.413 nan 4.420 nan 0.000 0.274 207 P C -0.857 176.398 177.300 -0.075 0.000 1.231 207 P CA -0.214 62.839 63.100 -0.078 0.000 0.790 207 P CB 1.189 32.848 31.700 -0.069 0.000 0.951 208 V N 2.626 122.498 119.914 -0.070 0.000 2.487 208 V HA 0.287 4.407 4.120 0.000 0.000 0.298 208 V C -0.002 176.056 176.094 -0.060 0.000 1.028 208 V CA -0.699 61.569 62.300 -0.053 0.000 0.860 208 V CB 2.182 33.982 31.823 -0.038 0.000 0.991 208 V HN 0.229 nan 8.190 nan 0.000 0.427 209 V N 3.708 123.593 119.914 -0.048 0.000 2.384 209 V HA 0.486 4.606 4.120 0.000 0.000 0.287 209 V C 0.179 176.274 176.094 0.002 0.000 1.020 209 V CA -0.194 62.072 62.300 -0.057 0.000 0.850 209 V CB 1.904 33.693 31.823 -0.056 0.000 0.987 209 V HN 0.864 nan 8.190 nan 0.000 0.436 210 S N 2.666 118.387 115.700 0.034 0.000 2.451 210 S HA 0.315 4.785 4.470 0.000 0.000 0.301 210 S C 1.324 175.996 174.600 0.120 0.000 1.116 210 S CA -0.004 58.238 58.200 0.070 0.000 1.093 210 S CB 1.563 64.811 63.200 0.079 0.000 1.017 210 S HN 0.965 nan 8.310 nan 0.000 0.482 211 S N 3.958 119.737 115.700 0.131 0.000 2.368 211 S HA -0.092 4.378 4.470 0.000 0.000 0.224 211 S C 2.049 176.782 174.600 0.223 0.000 1.029 211 S CA 1.443 59.757 58.200 0.190 0.000 0.988 211 S CB -0.828 62.504 63.200 0.220 0.000 0.838 211 S HN 0.629 nan 8.310 nan 0.000 0.462 212 S N 3.015 118.841 115.700 0.210 0.000 2.343 212 S HA 0.024 4.494 4.470 0.000 0.000 0.219 212 S C -0.797 174.043 174.600 0.399 0.000 1.033 212 S CA 1.370 59.727 58.200 0.261 0.000 1.014 212 S CB -1.351 61.973 63.200 0.207 0.000 0.915 212 S HN 0.419 nan 8.310 nan 0.000 0.435 213 P HA -0.010 nan 4.420 nan 0.000 0.216 213 P C 1.378 179.064 177.300 0.644 0.000 1.150 213 P CA 1.548 64.929 63.100 0.467 0.000 0.837 213 P CB -0.253 31.674 31.700 0.378 0.000 0.786 214 A N -0.144 122.920 122.820 0.407 0.000 1.978 214 A HA -0.113 4.207 4.320 0.000 0.000 0.220 214 A C 2.486 180.349 177.584 0.466 0.000 1.170 214 A CA 2.068 54.314 52.037 0.349 0.000 0.636 214 A CB -1.880 17.232 19.000 0.186 0.000 0.810 214 A HN 0.293 nan 8.150 nan 0.000 0.448 215 G N -1.381 107.636 108.800 0.363 0.000 2.422 215 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 215 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 215 G C 1.361 176.369 174.900 0.179 0.000 1.146 215 G CA 1.021 46.245 45.100 0.207 0.000 0.769 215 G HN 0.453 nan 8.290 nan 0.000 0.547 216 F N -0.773 119.352 119.950 0.291 0.000 2.113 216 F HA 0.057 4.584 4.527 0.000 0.000 0.297 216 F C 2.414 178.464 175.800 0.417 0.000 1.103 216 F CA 1.176 59.373 58.000 0.327 0.000 1.248 216 F CB -0.492 38.712 39.000 0.339 0.000 0.999 216 F HN 0.291 nan 8.300 nan 0.000 0.475 217 W N 1.745 123.404 121.300 0.597 0.000 2.318 217 W HA -0.305 4.355 4.660 0.000 0.000 0.313 217 W C 2.209 178.841 176.519 0.187 0.000 1.221 217 W CA 2.297 59.907 57.345 0.441 0.000 1.266 217 W CB -0.716 28.870 29.460 0.209 0.000 1.150 217 W HN 0.180 nan 8.180 nan 0.000 0.496 218 D N -0.176 120.293 120.400 0.115 0.000 2.117 218 D HA -0.186 4.454 4.640 0.000 0.000 0.198 218 D C 2.240 178.434 176.300 -0.177 0.000 0.982 218 D CA 2.308 56.173 54.000 -0.224 0.000 0.828 218 D CB -0.526 40.308 40.800 0.057 0.000 0.967 218 D HN 0.146 nan 8.370 nan 0.000 0.464 219 A N -0.169 122.619 122.820 -0.054 0.000 1.930 219 A HA -0.075 4.245 4.320 0.000 0.000 0.217 219 A C 2.442 179.952 177.584 -0.123 0.000 1.175 219 A CA 1.381 53.372 52.037 -0.077 0.000 0.627 219 A CB -0.712 18.264 19.000 -0.040 0.000 0.815 219 A HN 0.235 nan 8.150 nan 0.000 0.443 220 V N -0.304 119.526 119.914 -0.141 0.000 2.427 220 V HA -0.234 3.886 4.120 0.000 0.000 0.248 220 V C 2.608 178.571 176.094 -0.219 0.000 1.051 220 V CA 2.179 64.341 62.300 -0.231 0.000 1.048 220 V CB -0.767 30.797 31.823 -0.432 0.000 0.666 220 V HN 0.521 nan 8.190 nan 0.000 0.456 221 R N -0.589 119.737 120.500 -0.291 0.000 2.081 221 R HA -0.160 4.180 4.340 0.000 0.000 0.235 221 R C 2.227 178.403 176.300 -0.207 0.000 1.131 221 R CA 1.548 57.470 56.100 -0.296 0.000 0.960 221 R CB -0.527 29.471 30.300 -0.503 0.000 0.856 221 R HN 0.379 nan 8.270 nan 0.000 0.436 222 L N 0.391 121.497 121.223 -0.194 0.000 2.083 222 L HA -0.102 4.238 4.340 0.000 0.000 0.209 222 L C 2.109 178.910 176.870 -0.115 0.000 1.083 222 L CA 1.944 56.702 54.840 -0.138 0.000 0.752 222 L CB -0.478 41.510 42.059 -0.120 0.000 0.899 222 L HN 0.155 nan 8.230 nan 0.000 0.433 223 A N -0.817 121.927 122.820 -0.126 0.000 2.015 223 A HA 0.342 4.662 4.320 0.000 0.000 0.219 223 A C 1.433 178.959 177.584 -0.097 0.000 1.163 223 A CA 0.951 52.919 52.037 -0.114 0.000 0.646 223 A CB -1.234 17.682 19.000 -0.141 0.000 0.806 223 A HN 0.799 nan 8.150 nan 0.000 0.448 224 G N -3.133 105.608 108.800 -0.098 0.000 2.828 224 G HA2 0.333 4.293 3.960 0.000 0.000 0.463 224 G HA3 0.333 4.293 3.960 0.000 0.000 0.463 224 G C 1.116 175.980 174.900 -0.060 0.000 1.394 224 G CA 0.470 45.526 45.100 -0.074 0.000 0.862 224 G HN 2.100 nan 8.290 nan 0.000 0.540 225 G N -1.873 106.904 108.800 -0.039 0.000 2.217 225 G HA2 0.396 4.356 3.960 0.000 0.000 0.246 225 G HA3 0.396 4.356 3.960 0.000 0.000 0.246 225 G C 1.896 176.794 174.900 -0.004 0.000 0.990 225 G CA 1.022 46.109 45.100 -0.023 0.000 0.627 225 G HN 3.163 nan 8.290 nan 0.000 0.522 226 G N -0.263 108.534 108.800 -0.004 0.000 2.198 226 G HA2 0.220 4.180 3.960 0.000 0.000 0.257 226 G HA3 0.220 4.180 3.960 0.000 0.000 0.257 226 G C 0.758 175.699 174.900 0.068 0.000 1.042 226 G CA 1.043 46.159 45.100 0.027 0.000 0.791 226 G HN 2.334 nan 8.290 nan 0.000 0.502 227 A N 0.181 123.045 122.820 0.074 0.000 2.511 227 A HA 0.514 4.835 4.320 0.000 0.000 0.242 227 A C 0.907 178.651 177.584 0.268 0.000 1.069 227 A CA 0.933 53.060 52.037 0.151 0.000 0.763 227 A CB 0.283 19.365 19.000 0.137 0.000 1.001 227 A HN 1.085 nan 8.150 nan 0.000 0.498 228 K N 2.248 122.814 120.400 0.276 0.000 2.138 228 K HA 0.713 5.033 4.320 0.000 0.000 0.263 228 K C -0.048 176.738 176.600 0.311 0.000 0.965 228 K CA -0.172 56.298 56.287 0.305 0.000 0.868 228 K CB 1.623 34.240 32.500 0.194 0.000 1.083 228 K HN 0.623 nan 8.250 nan 0.000 0.443 229 A N 2.685 125.661 122.820 0.261 0.000 2.346 229 A HA 0.190 4.510 4.320 0.000 0.000 0.252 229 A C 0.056 177.620 177.584 -0.034 0.000 1.089 229 A CA -0.546 51.415 52.037 -0.127 0.000 0.797 229 A CB 0.194 19.129 19.000 -0.109 0.000 1.047 229 A HN 0.688 nan 8.150 nan 0.000 0.494 230 R N 1.113 121.548 120.500 -0.109 0.000 2.570 230 R HA 0.177 4.518 4.340 0.000 0.000 0.277 230 R C -2.262 174.040 176.300 0.003 0.000 1.039 230 R CA -1.370 54.723 56.100 -0.012 0.000 1.065 230 R CB -0.426 29.897 30.300 0.037 0.000 0.964 230 R HN 0.563 nan 8.270 nan 0.000 0.428 231 P HA 0.086 nan 4.420 nan 0.000 0.272 231 P C 0.393 177.535 177.300 -0.264 0.000 1.230 231 P CA 0.060 63.115 63.100 -0.075 0.000 0.788 231 P CB 0.703 32.369 31.700 -0.056 0.000 0.949 232 G N 0.381 109.025 108.800 -0.261 0.000 2.168 232 G HA2 -0.226 3.735 3.960 0.000 0.000 0.197 232 G HA3 -0.226 3.735 3.960 0.000 0.000 0.197 232 G C -0.072 174.501 174.900 -0.545 0.000 0.997 232 G CA -0.336 44.514 45.100 -0.416 0.000 0.658 232 G HN 0.461 nan 8.290 nan 0.000 0.513 233 Y N 1.138 121.401 120.300 -0.061 0.000 2.720 233 Y HA 0.507 5.057 4.550 0.000 0.000 0.277 233 Y C 1.436 177.384 175.900 0.080 0.000 1.144 233 Y CA 0.149 58.208 58.100 -0.069 0.000 1.221 233 Y CB 0.610 38.898 38.460 -0.287 0.000 1.163 233 Y HN 1.164 nan 8.280 nan 0.000 0.537 234 G N 0.058 108.944 108.800 0.145 0.000 2.592 234 G HA2 -0.220 3.740 3.960 0.000 0.000 0.684 234 G HA3 -0.220 3.740 3.960 0.000 0.000 0.684 234 G C 0.449 175.402 174.900 0.089 0.000 1.291 234 G CA -0.327 44.838 45.100 0.108 0.000 0.891 234 G HN 0.252 nan 8.290 nan 0.000 0.544 235 R N -0.455 120.051 120.500 0.010 0.000 2.073 235 R HA -0.014 4.326 4.340 0.000 0.000 0.234 235 R C 2.779 179.029 176.300 -0.083 0.000 1.134 235 R CA 2.270 58.353 56.100 -0.029 0.000 0.952 235 R CB -0.385 29.884 30.300 -0.051 0.000 0.850 235 R HN 0.649 nan 8.270 nan 0.000 0.433 236 L N 0.178 121.273 121.223 -0.214 0.000 1.990 236 L HA -0.165 4.175 4.340 0.000 0.000 0.213 236 L C 1.831 178.426 176.870 -0.459 0.000 1.072 236 L CA 1.883 56.415 54.840 -0.513 0.000 0.755 236 L CB -0.477 41.035 42.059 -0.912 0.000 0.889 236 L HN 0.154 nan 8.230 nan 0.000 0.432 237 F N -0.437 119.450 119.950 -0.105 0.000 2.234 237 F HA -0.106 4.421 4.527 0.000 0.000 0.296 237 F C 2.263 178.103 175.800 0.066 0.000 1.089 237 F CA 1.113 59.131 58.000 0.030 0.000 1.343 237 F CB -0.727 38.302 39.000 0.049 0.000 1.040 237 F HN 0.128 nan 8.300 nan 0.000 0.498 238 D N 0.184 120.700 120.400 0.194 0.000 2.178 238 D HA -0.129 4.511 4.640 0.000 0.000 0.202 238 D C 1.844 178.207 176.300 0.104 0.000 0.974 238 D CA 1.088 55.161 54.000 0.121 0.000 0.841 238 D CB -0.285 40.554 40.800 0.065 0.000 0.953 238 D HN 0.394 nan 8.370 nan 0.000 0.478 239 E N 0.425 120.677 120.200 0.086 0.000 2.435 239 E HA -0.006 4.344 4.350 0.000 0.000 0.195 239 E C 1.075 177.768 176.600 0.155 0.000 1.029 239 E CA -0.081 56.373 56.400 0.090 0.000 0.865 239 E CB 0.244 29.976 29.700 0.054 0.000 0.833 239 E HN 0.168 nan 8.360 nan 0.000 0.510 240 S N 0.000 115.836 115.700 0.227 0.000 2.498 240 S HA 0.000 4.470 4.470 0.000 0.000 0.327 240 S CA 0.000 58.405 58.200 0.341 0.000 1.107 240 S CB 0.000 63.523 63.200 0.538 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517