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 1g1l_1_D DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 3 R N 3.600 124.121 120.500 0.035 0.000 2.294 3 R HA 0.410 4.750 4.340 -0.000 0.000 0.319 3 R C -0.620 175.700 176.300 0.034 0.000 0.984 3 R CA -0.691 55.442 56.100 0.056 0.000 0.861 3 R CB 0.890 31.260 30.300 0.115 0.000 1.104 3 R HN 0.609 nan 8.270 nan 0.000 0.451 4 K N 1.401 121.812 120.400 0.019 0.000 2.118 4 K HA 0.376 4.696 4.320 -0.000 0.000 0.267 4 K C -0.043 176.653 176.600 0.160 0.000 0.991 4 K CA -0.542 55.767 56.287 0.036 0.000 0.916 4 K CB 1.775 34.162 32.500 -0.187 0.000 1.041 4 K HN 0.678 nan 8.250 nan 0.000 0.455 5 G N 1.751 110.693 108.800 0.237 0.000 2.448 5 G HA2 0.655 4.615 3.960 -0.000 0.000 0.324 5 G HA3 0.655 4.615 3.960 -0.000 0.000 0.324 5 G C -0.809 174.161 174.900 0.116 0.000 1.203 5 G CA -0.684 44.502 45.100 0.144 0.000 0.954 5 G HN 0.466 nan 8.290 nan 0.000 0.480 6 I N 1.244 121.829 120.570 0.024 0.000 2.498 6 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 6 I C -0.616 175.455 176.117 -0.077 0.000 1.032 6 I CA -0.710 60.536 61.300 -0.090 0.000 1.073 6 I CB 2.448 40.366 38.000 -0.136 0.000 1.251 6 I HN 0.199 nan 8.210 nan 0.000 0.426 7 I N 6.398 126.894 120.570 -0.124 0.000 2.355 7 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 7 I C -0.724 175.329 176.117 -0.106 0.000 0.999 7 I CA -0.727 60.520 61.300 -0.089 0.000 1.163 7 I CB 1.665 39.597 38.000 -0.113 0.000 1.316 7 I HN 0.306 nan 8.210 nan 0.000 0.454 8 L N 7.313 128.513 121.223 -0.038 0.000 2.268 8 L HA 0.506 4.845 4.340 -0.000 0.000 0.289 8 L C 0.542 177.419 176.870 0.013 0.000 1.064 8 L CA 0.258 55.086 54.840 -0.020 0.000 0.824 8 L CB 0.782 42.850 42.059 0.016 0.000 1.202 8 L HN 0.717 nan 8.230 nan 0.000 0.433 9 A N 3.782 126.598 122.820 -0.007 0.000 2.705 9 A HA 0.704 5.024 4.320 -0.000 0.000 0.294 9 A C 0.597 178.281 177.584 0.166 0.000 1.039 9 A CA 0.183 52.245 52.037 0.041 0.000 1.005 9 A CB -0.250 18.649 19.000 -0.168 0.000 1.192 9 A HN 0.740 nan 8.150 nan 0.000 0.513 10 G N -0.487 108.386 108.800 0.122 0.000 3.271 10 G HA2 0.692 4.652 3.960 -0.000 0.000 0.174 10 G HA3 0.692 4.652 3.960 -0.000 0.000 0.174 10 G C 0.596 175.557 174.900 0.100 0.000 1.385 10 G CA -0.231 44.949 45.100 0.133 0.000 0.979 10 G HN 1.773 nan 8.290 nan 0.000 0.610 11 G N -1.683 107.160 108.800 0.072 0.000 2.629 11 G HA2 0.239 4.199 3.960 -0.000 0.000 0.686 11 G HA3 0.239 4.199 3.960 -0.000 0.000 0.686 11 G C -0.072 174.847 174.900 0.031 0.000 1.232 11 G CA 0.081 45.211 45.100 0.050 0.000 0.803 11 G HN 1.153 nan 8.290 nan 0.000 0.638 12 S N -0.332 115.375 115.700 0.012 0.000 2.558 12 S HA 0.412 4.882 4.470 -0.000 0.000 0.293 12 S C 1.631 176.195 174.600 -0.060 0.000 1.292 12 S CA 1.211 59.403 58.200 -0.013 0.000 1.063 12 S CB 0.723 63.911 63.200 -0.019 0.000 0.831 12 S HN 1.887 nan 8.310 nan 0.000 0.499 13 G N 2.119 110.857 108.800 -0.103 0.000 3.044 13 G HA2 0.013 3.972 3.960 -0.000 0.000 0.223 13 G HA3 0.013 3.972 3.960 -0.000 0.000 0.223 13 G C 1.232 175.726 174.900 -0.677 0.000 1.123 13 G CA 0.317 45.250 45.100 -0.278 0.000 0.765 13 G HN 0.736 nan 8.290 nan 0.000 0.546 14 T N 1.135 115.448 114.554 -0.402 0.000 2.594 14 T HA -0.343 4.006 4.350 -0.000 0.000 0.266 14 T C 2.224 176.761 174.700 -0.272 0.000 1.070 14 T CA 1.571 63.502 62.100 -0.282 0.000 1.166 14 T CB -0.296 68.534 68.868 -0.064 0.000 0.862 14 T HN 0.395 nan 8.240 nan 0.000 0.436 15 R N 0.906 121.283 120.500 -0.206 0.000 2.112 15 R HA -0.080 4.260 4.340 -0.000 0.000 0.242 15 R C 2.262 178.458 176.300 -0.174 0.000 1.137 15 R CA 1.611 57.616 56.100 -0.159 0.000 0.944 15 R CB -0.467 29.737 30.300 -0.161 0.000 0.857 15 R HN 0.424 nan 8.270 nan 0.000 0.435 16 L N 0.235 121.317 121.223 -0.236 0.000 2.591 16 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 16 L C 0.290 177.220 176.870 0.101 0.000 1.133 16 L CA -0.116 54.640 54.840 -0.141 0.000 0.880 16 L CB -0.329 41.645 42.059 -0.142 0.000 1.033 16 L HN 0.335 nan 8.230 nan 0.000 0.450 17 H N 1.226 120.335 119.070 0.065 0.000 2.871 17 H HA 0.014 4.570 4.556 -0.000 0.000 0.355 17 H C -1.244 174.137 175.328 0.088 0.000 1.092 17 H CA -1.285 54.803 56.048 0.065 0.000 1.420 17 H CB 0.698 30.481 29.762 0.035 0.000 1.400 17 H HN -0.012 nan 8.280 nan 0.000 0.604 18 P HA 0.097 nan 4.420 nan 0.000 0.262 18 P C 0.785 178.166 177.300 0.134 0.000 1.304 18 P CA 0.309 63.501 63.100 0.153 0.000 0.859 18 P CB 0.272 32.002 31.700 0.050 0.000 1.310 19 A N 1.414 124.330 122.820 0.160 0.000 1.865 19 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 19 A C 1.891 179.558 177.584 0.137 0.000 1.191 19 A CA 2.414 54.523 52.037 0.121 0.000 0.623 19 A CB -1.788 17.310 19.000 0.163 0.000 0.826 19 A HN 0.364 nan 8.150 nan 0.000 0.444 20 T N -2.448 112.230 114.554 0.207 0.000 3.330 20 T HA 0.448 4.797 4.350 -0.000 0.000 0.249 20 T C 0.995 175.869 174.700 0.289 0.000 0.980 20 T CA -0.030 62.184 62.100 0.188 0.000 0.920 20 T CB -0.004 68.939 68.868 0.125 0.000 1.065 20 T HN 0.278 nan 8.240 nan 0.000 0.588 21 L N -0.352 120.983 121.223 0.187 0.000 2.307 21 L HA 0.325 4.665 4.340 -0.000 0.000 0.211 21 L C 2.586 179.448 176.870 -0.013 0.000 1.099 21 L CA 0.837 55.657 54.840 -0.033 0.000 0.816 21 L CB -0.253 41.720 42.059 -0.143 0.000 0.952 21 L HN 0.540 nan 8.230 nan 0.000 0.455 22 A N -0.428 122.403 122.820 0.019 0.000 1.973 22 A HA 0.255 4.574 4.320 -0.000 0.000 0.210 22 A C 0.626 178.212 177.584 0.003 0.000 1.200 22 A CA 0.402 52.438 52.037 -0.001 0.000 0.707 22 A CB 0.199 19.196 19.000 -0.004 0.000 0.862 22 A HN 0.250 nan 8.150 nan 0.000 0.461 23 I N -0.590 119.996 120.570 0.026 0.000 2.533 23 I HA 0.298 4.467 4.170 -0.000 0.000 0.290 23 I C 0.311 176.448 176.117 0.033 0.000 1.056 23 I CA -0.529 60.777 61.300 0.010 0.000 1.057 23 I CB 2.048 40.049 38.000 0.002 0.000 1.240 23 I HN 0.066 nan 8.210 nan 0.000 0.423 24 S N 5.037 120.741 115.700 0.007 0.000 2.558 24 S HA 0.023 4.493 4.470 -0.000 0.000 0.288 24 S C 1.406 176.034 174.600 0.047 0.000 1.318 24 S CA 0.055 58.273 58.200 0.030 0.000 1.056 24 S CB 0.585 63.790 63.200 0.009 0.000 0.853 24 S HN 0.810 nan 8.310 nan 0.000 0.505 25 K N 2.378 122.812 120.400 0.057 0.000 2.107 25 K HA -0.255 4.064 4.320 -0.000 0.000 0.211 25 K C 1.804 178.464 176.600 0.100 0.000 1.049 25 K CA 2.315 58.638 56.287 0.060 0.000 0.927 25 K CB -0.292 32.231 32.500 0.038 0.000 0.714 25 K HN 0.778 nan 8.250 nan 0.000 0.452 26 Q N 0.044 119.944 119.800 0.167 0.000 2.488 26 Q HA 0.004 4.344 4.340 -0.000 0.000 0.211 26 Q C 1.446 177.618 176.000 0.287 0.000 0.967 26 Q CA 0.651 56.619 55.803 0.275 0.000 0.926 26 Q CB 0.209 29.224 28.738 0.460 0.000 0.992 26 Q HN 0.358 nan 8.270 nan 0.000 0.506 27 L N -0.882 120.424 121.223 0.138 0.000 2.556 27 L HA 0.182 4.522 4.340 -0.000 0.000 0.226 27 L C 0.132 177.031 176.870 0.049 0.000 1.089 27 L CA -0.215 54.666 54.840 0.068 0.000 0.864 27 L CB 0.196 42.214 42.059 -0.069 0.000 1.067 27 L HN 0.121 nan 8.230 nan 0.000 0.477 28 L N 2.517 123.774 121.223 0.058 0.000 2.490 28 L HA 0.107 4.447 4.340 -0.000 0.000 0.274 28 L C -1.895 175.004 176.870 0.048 0.000 1.201 28 L CA -1.653 53.212 54.840 0.043 0.000 0.869 28 L CB -0.109 41.980 42.059 0.049 0.000 1.123 28 L HN -0.162 nan 8.230 nan 0.000 0.484 29 P HA 0.020 nan 4.420 nan 0.000 0.271 29 P C -0.646 176.697 177.300 0.071 0.000 1.216 29 P CA -0.160 62.964 63.100 0.040 0.000 0.776 29 P CB 0.914 32.612 31.700 -0.002 0.000 0.881 30 V N 5.927 125.918 119.914 0.128 0.000 2.288 30 V HA 0.081 4.200 4.120 -0.000 0.000 0.266 30 V C 0.796 177.028 176.094 0.230 0.000 1.048 30 V CA 0.198 62.543 62.300 0.075 0.000 0.842 30 V CB -1.052 30.642 31.823 -0.216 0.000 1.064 30 V HN 0.708 nan 8.190 nan 0.000 0.472 31 Y N 4.536 124.857 120.300 0.034 0.000 2.765 31 Y HA -0.426 4.124 4.550 -0.000 0.000 0.475 31 Y C 1.315 177.246 175.900 0.052 0.000 1.123 31 Y CA 2.497 60.622 58.100 0.042 0.000 2.832 31 Y CB -0.967 37.521 38.460 0.048 0.000 1.104 31 Y HN 0.729 nan 8.280 nan 0.000 0.602 32 D N 0.952 121.268 120.400 -0.139 0.000 2.520 32 D HA 0.226 4.865 4.640 -0.000 0.000 0.223 32 D C -0.102 176.138 176.300 -0.100 0.000 1.186 32 D CA 0.525 54.336 54.000 -0.315 0.000 0.821 32 D CB 0.201 40.736 40.800 -0.441 0.000 1.072 32 D HN 0.704 nan 8.370 nan 0.000 0.518 33 K N -0.738 119.654 120.400 -0.013 0.000 2.556 33 K HA 0.567 4.887 4.320 -0.000 0.000 0.274 33 K C -3.449 173.070 176.600 -0.134 0.000 0.966 33 K CA -1.944 54.241 56.287 -0.169 0.000 0.865 33 K CB 1.739 34.133 32.500 -0.176 0.000 1.444 33 K HN -0.356 nan 8.250 nan 0.000 0.433 34 P HA -0.021 nan 4.420 nan 0.000 0.266 34 P C 0.534 177.896 177.300 0.102 0.000 1.195 34 P CA -0.324 62.682 63.100 -0.157 0.000 0.768 34 P CB 0.427 31.975 31.700 -0.253 0.000 0.838 35 M N 4.580 124.316 119.600 0.226 0.000 2.144 35 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 35 M C 1.607 178.173 176.300 0.443 0.000 1.067 35 M CA 1.842 57.353 55.300 0.352 0.000 1.095 35 M CB -1.173 31.548 32.600 0.202 0.000 1.365 35 M HN 0.365 nan 8.290 nan 0.000 0.406 36 I N -0.620 120.175 120.570 0.375 0.000 2.454 36 I HA -0.308 3.862 4.170 -0.000 0.000 0.254 36 I C 1.346 177.717 176.117 0.423 0.000 1.156 36 I CA 1.122 62.638 61.300 0.361 0.000 1.433 36 I CB -0.228 37.968 38.000 0.327 0.000 1.082 36 I HN 0.301 nan 8.210 nan 0.000 0.432 37 Y N 0.109 120.517 120.300 0.180 0.000 2.315 37 Y HA -0.260 4.289 4.550 -0.000 0.000 0.288 37 Y C 2.071 177.951 175.900 -0.034 0.000 1.154 37 Y CA 1.129 59.247 58.100 0.031 0.000 1.229 37 Y CB -1.148 37.233 38.460 -0.130 0.000 0.980 37 Y HN 0.282 nan 8.280 nan 0.000 0.540 38 Y N -0.037 120.450 120.300 0.312 0.000 2.114 38 Y HA -0.107 4.443 4.550 -0.000 0.000 0.284 38 Y C 0.040 176.089 175.900 0.249 0.000 1.119 38 Y CA 1.210 59.464 58.100 0.257 0.000 1.108 38 Y CB -2.017 36.571 38.460 0.212 0.000 0.995 38 Y HN 0.014 nan 8.280 nan 0.000 0.491 39 P HA -0.178 nan 4.420 nan 0.000 0.216 39 P C 1.823 179.245 177.300 0.204 0.000 1.150 39 P CA 1.281 64.554 63.100 0.289 0.000 0.837 39 P CB -0.045 31.797 31.700 0.236 0.000 0.786 40 L N 1.193 122.524 121.223 0.180 0.000 2.012 40 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 40 L C 2.585 179.529 176.870 0.124 0.000 1.073 40 L CA 2.701 57.619 54.840 0.131 0.000 0.748 40 L CB -1.566 40.573 42.059 0.132 0.000 0.891 40 L HN 0.031 nan 8.230 nan 0.000 0.431 41 S N -2.543 113.229 115.700 0.120 0.000 2.399 41 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 41 S C 1.867 176.560 174.600 0.155 0.000 1.022 41 S CA 1.563 59.826 58.200 0.106 0.000 0.983 41 S CB -1.185 62.073 63.200 0.095 0.000 0.803 41 S HN 0.566 nan 8.310 nan 0.000 0.480 42 T N 3.054 117.736 114.554 0.213 0.000 2.708 42 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 42 T C 1.725 176.468 174.700 0.071 0.000 1.037 42 T CA 1.537 63.760 62.100 0.204 0.000 1.146 42 T CB -0.536 68.496 68.868 0.273 0.000 0.865 42 T HN 0.335 nan 8.240 nan 0.000 0.435 43 L N 0.271 121.543 121.223 0.082 0.000 2.042 43 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 43 L C 2.717 179.669 176.870 0.135 0.000 1.076 43 L CA 1.414 56.296 54.840 0.070 0.000 0.749 43 L CB -0.602 41.495 42.059 0.065 0.000 0.893 43 L HN 0.331 nan 8.230 nan 0.000 0.432 44 M N -0.468 119.238 119.600 0.176 0.000 2.080 44 M HA -0.254 4.225 4.480 -0.000 0.000 0.260 44 M C 2.260 178.643 176.300 0.138 0.000 1.068 44 M CA 1.847 57.316 55.300 0.281 0.000 1.109 44 M CB -0.430 32.304 32.600 0.224 0.000 1.342 44 M HN 0.220 nan 8.290 nan 0.000 0.405 45 L N -0.408 120.837 121.223 0.036 0.000 2.275 45 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 45 L C 2.482 179.325 176.870 -0.044 0.000 1.119 45 L CA 0.555 55.368 54.840 -0.045 0.000 0.790 45 L CB -0.669 41.367 42.059 -0.039 0.000 0.919 45 L HN 0.277 nan 8.230 nan 0.000 0.443 46 A N -0.350 122.472 122.820 0.004 0.000 2.235 46 A HA 0.252 4.572 4.320 -0.000 0.000 0.208 46 A C 1.791 179.455 177.584 0.133 0.000 1.172 46 A CA 0.766 52.837 52.037 0.057 0.000 0.786 46 A CB -0.522 18.563 19.000 0.140 0.000 0.804 46 A HN 0.511 nan 8.150 nan 0.000 0.479 47 G N -1.086 107.834 108.800 0.200 0.000 2.143 47 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 47 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 47 G C 0.051 175.156 174.900 0.342 0.000 0.981 47 G CA 0.244 45.546 45.100 0.337 0.000 0.665 47 G HN 0.484 nan 8.290 nan 0.000 0.528 48 I N 0.177 120.909 120.570 0.270 0.000 2.315 48 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 48 I C 1.469 177.598 176.117 0.020 0.000 1.006 48 I CA -0.657 60.713 61.300 0.115 0.000 1.265 48 I CB 1.277 39.338 38.000 0.101 0.000 1.387 48 I HN 0.057 nan 8.210 nan 0.000 0.475 49 R N 3.258 123.636 120.500 -0.203 0.000 2.307 49 R HA 0.120 4.459 4.340 -0.000 0.000 0.200 49 R C 0.263 176.465 176.300 -0.164 0.000 0.893 49 R CA 0.018 55.882 56.100 -0.392 0.000 1.042 49 R CB 0.508 30.334 30.300 -0.791 0.000 1.059 49 R HN 0.552 nan 8.270 nan 0.000 0.530 50 E N 1.785 121.947 120.200 -0.064 0.000 2.092 50 E HA 0.325 4.675 4.350 -0.000 0.000 0.271 50 E C -1.111 175.605 176.600 0.194 0.000 0.919 50 E CA -0.262 56.168 56.400 0.049 0.000 0.760 50 E CB 0.657 30.370 29.700 0.021 0.000 1.106 50 E HN 0.051 nan 8.360 nan 0.000 0.408 51 I N 4.772 125.410 120.570 0.115 0.000 2.533 51 I HA 0.269 4.438 4.170 -0.000 0.000 0.290 51 I C -1.123 174.795 176.117 -0.331 0.000 1.056 51 I CA -1.162 60.131 61.300 -0.011 0.000 1.057 51 I CB 1.858 39.825 38.000 -0.055 0.000 1.240 51 I HN 0.498 nan 8.210 nan 0.000 0.423 52 L N 7.820 128.662 121.223 -0.635 0.000 2.272 52 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 52 L C -0.828 175.733 176.870 -0.515 0.000 1.032 52 L CA 0.046 54.367 54.840 -0.865 0.000 0.810 52 L CB 0.840 42.043 42.059 -1.426 0.000 1.205 52 L HN 0.400 nan 8.230 nan 0.000 0.422 53 I N 6.750 127.007 120.570 -0.522 0.000 2.312 53 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 53 I C -0.394 175.599 176.117 -0.208 0.000 1.008 53 I CA -0.215 60.853 61.300 -0.386 0.000 1.226 53 I CB 0.892 38.611 38.000 -0.469 0.000 1.371 53 I HN 0.503 nan 8.210 nan 0.000 0.468 54 I N 5.720 126.195 120.570 -0.157 0.000 2.354 54 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 54 I C 0.212 176.336 176.117 0.010 0.000 0.989 54 I CA 0.085 61.348 61.300 -0.061 0.000 1.188 54 I CB 1.716 39.662 38.000 -0.090 0.000 1.342 54 I HN 0.555 nan 8.210 nan 0.000 0.457 55 S N 3.326 119.089 115.700 0.106 0.000 2.819 55 S HA 0.568 5.038 4.470 -0.000 0.000 0.299 55 S C -0.324 174.363 174.600 0.146 0.000 1.192 55 S CA -0.459 57.857 58.200 0.192 0.000 0.847 55 S CB 1.582 65.058 63.200 0.459 0.000 1.224 55 S HN 0.701 nan 8.310 nan 0.000 0.537 56 T N 0.584 115.225 114.554 0.145 0.000 2.788 56 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 56 T C -2.126 172.618 174.700 0.072 0.000 1.007 56 T CA -1.094 61.059 62.100 0.089 0.000 1.005 56 T CB 0.223 69.136 68.868 0.074 0.000 1.012 56 T HN 0.347 nan 8.240 nan 0.000 0.530 57 P HA -0.154 nan 4.420 nan 0.000 0.219 57 P C 1.785 179.097 177.300 0.019 0.000 1.146 57 P CA 1.027 64.146 63.100 0.032 0.000 0.808 57 P CB 0.012 31.725 31.700 0.023 0.000 0.779 58 Q N -1.329 118.481 119.800 0.016 0.000 2.250 58 Q HA -0.031 4.308 4.340 -0.000 0.000 0.200 58 Q C 0.920 176.899 176.000 -0.035 0.000 0.941 58 Q CA 1.283 57.081 55.803 -0.007 0.000 0.872 58 Q CB -0.853 27.883 28.738 -0.004 0.000 0.965 58 Q HN 0.213 nan 8.270 nan 0.000 0.480 59 D N 1.014 121.401 120.400 -0.023 0.000 2.301 59 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 59 D C 1.542 177.802 176.300 -0.068 0.000 0.979 59 D CA 0.919 54.848 54.000 -0.119 0.000 0.874 59 D CB 0.103 40.852 40.800 -0.084 0.000 0.968 59 D HN 0.175 nan 8.370 nan 0.000 0.510 60 T N 1.563 116.182 114.554 0.107 0.000 2.665 60 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 60 T C -0.934 173.780 174.700 0.022 0.000 1.035 60 T CA 1.390 63.604 62.100 0.189 0.000 1.151 60 T CB -0.971 67.977 68.868 0.134 0.000 0.862 60 T HN 0.187 nan 8.240 nan 0.000 0.438 61 P HA 0.005 nan 4.420 nan 0.000 0.220 61 P C 1.351 178.577 177.300 -0.123 0.000 1.148 61 P CA 0.988 64.024 63.100 -0.107 0.000 0.803 61 P CB -0.038 31.613 31.700 -0.080 0.000 0.782 62 R N -1.334 119.072 120.500 -0.157 0.000 2.075 62 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 62 R C 2.261 178.465 176.300 -0.160 0.000 1.126 62 R CA 1.243 57.218 56.100 -0.208 0.000 0.963 62 R CB -0.990 29.114 30.300 -0.326 0.000 0.858 62 R HN 0.230 nan 8.270 nan 0.000 0.435 63 F N 1.560 121.518 119.950 0.013 0.000 2.126 63 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 63 F C 2.642 178.442 175.800 -0.000 0.000 1.096 63 F CA 1.240 59.293 58.000 0.088 0.000 1.255 63 F CB -0.187 38.945 39.000 0.221 0.000 0.997 63 F HN 0.070 nan 8.300 nan 0.000 0.479 64 Q N -0.121 119.600 119.800 -0.132 0.000 2.124 64 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 64 Q C 2.232 178.157 176.000 -0.125 0.000 0.977 64 Q CA 1.611 57.182 55.803 -0.387 0.000 0.850 64 Q CB -0.362 28.027 28.738 -0.582 0.000 0.901 64 Q HN 0.526 nan 8.270 nan 0.000 0.429 65 Q N 0.558 120.307 119.800 -0.086 0.000 2.084 65 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 65 Q C 2.084 178.079 176.000 -0.007 0.000 0.978 65 Q CA 1.008 56.780 55.803 -0.052 0.000 0.844 65 Q CB -0.003 28.700 28.738 -0.057 0.000 0.898 65 Q HN 0.335 nan 8.270 nan 0.000 0.426 66 L N 0.074 121.324 121.223 0.046 0.000 2.027 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 66 L C 1.734 178.659 176.870 0.091 0.000 1.074 66 L CA 1.732 56.635 54.840 0.104 0.000 0.745 66 L CB -0.091 42.089 42.059 0.202 0.000 0.898 66 L HN 0.296 nan 8.230 nan 0.000 0.433 67 L N -1.570 119.712 121.223 0.098 0.000 2.609 67 L HA 0.417 4.757 4.340 -0.000 0.000 0.230 67 L C 1.496 178.302 176.870 -0.107 0.000 1.087 67 L CA 0.179 55.006 54.840 -0.022 0.000 0.874 67 L CB -0.494 41.663 42.059 0.164 0.000 1.114 67 L HN 0.448 nan 8.230 nan 0.000 0.488 68 G N 2.263 111.055 108.800 -0.013 0.000 2.582 68 G HA2 -0.426 3.533 3.960 -0.000 0.000 0.288 68 G HA3 -0.426 3.533 3.960 -0.000 0.000 0.288 68 G C 0.330 175.273 174.900 0.072 0.000 1.247 68 G CA 0.627 45.714 45.100 -0.022 0.000 0.972 68 G HN 0.522 nan 8.290 nan 0.000 0.557 69 D N 0.597 121.002 120.400 0.007 0.000 2.339 69 D HA 0.387 5.027 4.640 -0.000 0.000 0.217 69 D C 1.839 178.124 176.300 -0.025 0.000 1.050 69 D CA 1.207 55.231 54.000 0.040 0.000 0.856 69 D CB -0.252 40.563 40.800 0.025 0.000 0.922 69 D HN 2.161 nan 8.370 nan 0.000 0.518 70 G N 0.539 109.272 108.800 -0.112 0.000 2.234 70 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.260 70 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.260 70 G C 1.376 176.231 174.900 -0.074 0.000 0.987 70 G CA 1.118 46.141 45.100 -0.128 0.000 0.625 70 G HN 0.709 nan 8.290 nan 0.000 0.532 71 S N 0.879 116.540 115.700 -0.065 0.000 2.387 71 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 71 S C 1.978 176.589 174.600 0.017 0.000 1.035 71 S CA 1.776 59.967 58.200 -0.014 0.000 1.014 71 S CB -0.397 62.794 63.200 -0.015 0.000 0.836 71 S HN 0.532 nan 8.310 nan 0.000 0.466 72 N N 0.569 119.233 118.700 -0.060 0.000 2.289 72 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 72 N C 0.461 176.136 175.510 0.275 0.000 1.016 72 N CA 1.132 54.193 53.050 0.018 0.000 0.872 72 N CB -0.391 38.027 38.487 -0.116 0.000 0.973 72 N HN 0.653 nan 8.380 nan 0.000 0.433 73 W N 0.091 121.437 121.300 0.076 0.000 3.239 73 W HA 0.445 5.105 4.660 -0.000 0.000 0.368 73 W C 1.062 177.675 176.519 0.157 0.000 1.154 73 W CA -0.336 57.075 57.345 0.110 0.000 1.860 73 W CB -0.895 28.618 29.460 0.088 0.000 1.094 73 W HN 0.063 nan 8.180 nan 0.000 0.643 74 G N 1.124 110.098 108.800 0.290 0.000 2.176 74 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.252 74 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.252 74 G C -0.182 174.734 174.900 0.028 0.000 1.024 74 G CA 0.211 45.422 45.100 0.186 0.000 0.755 74 G HN 0.211 nan 8.290 nan 0.000 0.507 75 L N -0.934 120.322 121.223 0.056 0.000 2.279 75 L HA 0.723 5.063 4.340 -0.000 0.000 0.262 75 L C -0.513 176.335 176.870 -0.035 0.000 1.019 75 L CA -1.136 53.688 54.840 -0.026 0.000 0.823 75 L CB 1.928 44.038 42.059 0.087 0.000 1.358 75 L HN 0.101 nan 8.230 nan 0.000 0.432 76 D N 1.574 121.943 120.400 -0.052 0.000 2.464 76 D HA 0.438 5.078 4.640 -0.000 0.000 0.243 76 D C -1.154 175.130 176.300 -0.026 0.000 1.104 76 D CA -0.180 53.805 54.000 -0.025 0.000 0.883 76 D CB 0.614 41.405 40.800 -0.015 0.000 1.050 76 D HN 0.270 nan 8.370 nan 0.000 0.524 77 L N 3.094 124.284 121.223 -0.055 0.000 2.289 77 L HA 0.483 4.822 4.340 -0.000 0.000 0.285 77 L C 0.533 177.281 176.870 -0.204 0.000 1.049 77 L CA -0.697 54.038 54.840 -0.175 0.000 0.804 77 L CB 1.433 43.376 42.059 -0.194 0.000 1.195 77 L HN 0.307 nan 8.230 nan 0.000 0.428 78 Q N 2.071 121.640 119.800 -0.385 0.000 2.496 78 Q HA 0.574 4.914 4.340 -0.000 0.000 0.286 78 Q C -1.701 173.927 176.000 -0.619 0.000 1.103 78 Q CA -0.860 54.770 55.803 -0.287 0.000 0.813 78 Q CB 3.111 31.748 28.738 -0.167 0.000 1.444 78 Q HN 0.370 nan 8.270 nan 0.000 0.443 79 Y N -0.942 119.291 120.300 -0.110 0.000 2.553 79 Y HA 0.747 5.297 4.550 -0.000 0.000 0.347 79 Y C -0.500 175.352 175.900 -0.081 0.000 1.019 79 Y CA -0.823 57.221 58.100 -0.093 0.000 1.032 79 Y CB 2.490 40.933 38.460 -0.029 0.000 1.284 79 Y HN 0.740 nan 8.280 nan 0.000 0.466 80 A N 0.788 123.656 122.820 0.079 0.000 2.606 80 A HA 0.808 5.128 4.320 -0.000 0.000 0.293 80 A C -2.046 175.569 177.584 0.053 0.000 1.082 80 A CA -0.748 51.312 52.037 0.039 0.000 0.685 80 A CB 1.205 20.191 19.000 -0.024 0.000 1.284 80 A HN 0.446 nan 8.150 nan 0.000 0.408 81 V N 1.464 121.405 119.914 0.045 0.000 2.435 81 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 81 V C 0.147 176.259 176.094 0.031 0.000 1.030 81 V CA -0.348 61.980 62.300 0.048 0.000 0.881 81 V CB 1.493 33.343 31.823 0.044 0.000 0.983 81 V HN 0.886 nan 8.190 nan 0.000 0.445 82 Q N 6.396 126.217 119.800 0.035 0.000 2.398 82 Q HA 0.319 4.659 4.340 -0.000 0.000 0.251 82 Q C -1.842 174.176 176.000 0.031 0.000 0.999 82 Q CA -1.759 54.059 55.803 0.026 0.000 0.874 82 Q CB 1.899 30.651 28.738 0.024 0.000 1.215 82 Q HN 0.481 nan 8.270 nan 0.000 0.470 83 P HA -0.087 nan 4.420 nan 0.000 0.218 83 P C -0.205 177.110 177.300 0.026 0.000 1.148 83 P CA 0.786 63.901 63.100 0.025 0.000 0.822 83 P CB 0.376 32.088 31.700 0.020 0.000 0.784 84 S N -1.563 114.152 115.700 0.025 0.000 2.536 84 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 84 S C -2.968 171.648 174.600 0.026 0.000 1.134 84 S CA -1.750 56.465 58.200 0.025 0.000 0.897 84 S CB 1.261 64.474 63.200 0.021 0.000 1.094 84 S HN -0.241 nan 8.310 nan 0.000 0.473 85 P HA 0.331 nan 4.420 nan 0.000 0.237 85 P C -0.626 176.689 177.300 0.025 0.000 1.788 85 P CA -0.127 62.990 63.100 0.029 0.000 1.061 85 P CB -0.207 31.511 31.700 0.030 0.000 1.967 86 D N 1.090 121.504 120.400 0.023 0.000 2.328 86 D HA 0.287 4.926 4.640 -0.000 0.000 0.221 86 D C 1.174 177.489 176.300 0.024 0.000 1.072 86 D CA 0.685 54.698 54.000 0.022 0.000 0.850 86 D CB 0.220 41.031 40.800 0.019 0.000 0.922 86 D HN 0.392 nan 8.370 nan 0.000 0.516 87 G N -0.354 108.464 108.800 0.029 0.000 2.379 87 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.609 87 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.609 87 G C 0.439 175.362 174.900 0.037 0.000 1.484 87 G CA -0.858 44.263 45.100 0.035 0.000 0.921 87 G HN 0.078 nan 8.290 nan 0.000 0.658 88 L N 0.778 122.030 121.223 0.050 0.000 2.079 88 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 88 L C 3.148 180.049 176.870 0.051 0.000 1.081 88 L CA 2.267 57.138 54.840 0.052 0.000 0.752 88 L CB -0.589 41.513 42.059 0.071 0.000 0.896 88 L HN 0.864 nan 8.230 nan 0.000 0.433 89 A N -0.814 122.050 122.820 0.072 0.000 2.119 89 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 89 A C 2.157 179.814 177.584 0.121 0.000 1.153 89 A CA 0.721 52.842 52.037 0.140 0.000 0.692 89 A CB -0.292 18.757 19.000 0.081 0.000 0.799 89 A HN 0.469 nan 8.150 nan 0.000 0.458 90 Q N -0.434 119.394 119.800 0.047 0.000 2.234 90 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 90 Q C 2.364 178.343 176.000 -0.034 0.000 0.980 90 Q CA 1.121 56.936 55.803 0.021 0.000 0.869 90 Q CB -0.451 28.293 28.738 0.010 0.000 0.912 90 Q HN 0.721 nan 8.270 nan 0.000 0.436 91 A N 0.779 123.524 122.820 -0.124 0.000 1.940 91 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 91 A C 1.665 179.009 177.584 -0.400 0.000 1.190 91 A CA 1.613 53.459 52.037 -0.319 0.000 0.647 91 A CB -0.905 17.773 19.000 -0.537 0.000 0.821 91 A HN 0.384 nan 8.150 nan 0.000 0.457 92 F N -0.518 119.431 119.950 -0.002 0.000 2.558 92 F HA 0.096 4.622 4.527 -0.000 0.000 0.298 92 F C 1.881 177.683 175.800 0.003 0.000 1.119 92 F CA 0.611 58.609 58.000 -0.003 0.000 1.451 92 F CB -0.123 38.842 39.000 -0.058 0.000 1.091 92 F HN 0.113 nan 8.300 nan 0.000 0.563 93 L N -0.769 120.511 121.223 0.095 0.000 2.168 93 L HA -0.016 4.324 4.340 -0.000 0.000 0.203 93 L C 2.156 179.049 176.870 0.039 0.000 1.078 93 L CA 0.814 55.693 54.840 0.065 0.000 0.780 93 L CB -0.536 41.550 42.059 0.046 0.000 0.939 93 L HN 0.070 nan 8.230 nan 0.000 0.451 94 I N 0.536 121.111 120.570 0.008 0.000 2.394 94 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 94 I C 2.170 178.290 176.117 0.005 0.000 1.136 94 I CA 1.386 62.684 61.300 -0.003 0.000 1.425 94 I CB -0.437 37.546 38.000 -0.028 0.000 1.079 94 I HN 0.261 nan 8.210 nan 0.000 0.425 95 G N -0.344 108.456 108.800 -0.000 0.000 3.141 95 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 95 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 95 G C 1.254 176.250 174.900 0.160 0.000 1.170 95 G CA -0.164 44.975 45.100 0.066 0.000 0.769 95 G HN 0.351 nan 8.290 nan 0.000 0.546 96 E N 1.509 121.780 120.200 0.119 0.000 2.049 96 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 96 E C 2.699 179.362 176.600 0.104 0.000 1.007 96 E CA 1.885 58.353 56.400 0.115 0.000 0.809 96 E CB -0.052 29.696 29.700 0.080 0.000 0.749 96 E HN 0.491 nan 8.360 nan 0.000 0.450 97 S N -0.016 115.744 115.700 0.099 0.000 2.382 97 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 97 S C 1.930 176.593 174.600 0.105 0.000 1.027 97 S CA 1.044 59.294 58.200 0.084 0.000 0.991 97 S CB -0.709 62.535 63.200 0.073 0.000 0.823 97 S HN 0.466 nan 8.310 nan 0.000 0.469 98 F N 2.594 122.549 119.950 0.009 0.000 2.134 98 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 98 F C 1.902 177.709 175.800 0.012 0.000 1.097 98 F CA 1.050 59.051 58.000 0.001 0.000 1.264 98 F CB -0.408 38.583 39.000 -0.015 0.000 1.001 98 F HN 0.131 nan 8.300 nan 0.000 0.479 99 I N 0.266 120.804 120.570 -0.052 0.000 2.286 99 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 99 I C 2.130 178.173 176.117 -0.122 0.000 1.115 99 I CA 0.958 62.185 61.300 -0.121 0.000 1.392 99 I CB -1.372 36.696 38.000 0.112 0.000 1.065 99 I HN 0.482 nan 8.210 nan 0.000 0.418 100 G N 1.298 110.064 108.800 -0.057 0.000 2.622 100 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.307 100 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.307 100 G C 0.573 175.460 174.900 -0.021 0.000 1.226 100 G CA 0.749 45.823 45.100 -0.043 0.000 0.997 100 G HN 0.378 nan 8.290 nan 0.000 0.551 101 N N 2.054 120.737 118.700 -0.028 0.000 2.251 101 N HA 0.202 4.941 4.740 -0.000 0.000 0.217 101 N C -0.307 175.197 175.510 -0.010 0.000 1.124 101 N CA 0.433 53.476 53.050 -0.012 0.000 0.843 101 N CB -0.089 38.390 38.487 -0.013 0.000 1.024 101 N HN 0.455 nan 8.380 nan 0.000 0.501 102 D N -0.009 120.377 120.400 -0.023 0.000 2.340 102 D HA 0.216 4.856 4.640 -0.000 0.000 0.251 102 D C 0.621 176.941 176.300 0.033 0.000 1.080 102 D CA -0.353 53.638 54.000 -0.014 0.000 0.971 102 D CB 1.530 42.292 40.800 -0.064 0.000 1.137 102 D HN 0.039 nan 8.370 nan 0.000 0.475 103 L N 0.497 121.749 121.223 0.049 0.000 2.476 103 L HA 0.251 4.591 4.340 -0.000 0.000 0.264 103 L C 0.909 177.849 176.870 0.117 0.000 1.224 103 L CA 0.116 55.013 54.840 0.095 0.000 0.821 103 L CB 0.422 42.536 42.059 0.092 0.000 1.101 103 L HN 0.484 nan 8.230 nan 0.000 0.488 104 S N 0.041 115.849 115.700 0.179 0.000 2.671 104 S HA 0.914 5.383 4.470 -0.000 0.000 0.277 104 S C -1.065 173.630 174.600 0.158 0.000 1.165 104 S CA -0.624 57.700 58.200 0.207 0.000 0.822 104 S CB 2.197 65.599 63.200 0.338 0.000 1.150 104 S HN 0.843 nan 8.310 nan 0.000 0.479 105 A N 0.277 123.149 122.820 0.088 0.000 2.520 105 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 105 A C -1.693 175.902 177.584 0.019 0.000 1.051 105 A CA -0.622 51.320 52.037 -0.158 0.000 0.690 105 A CB 1.531 20.169 19.000 -0.604 0.000 1.281 105 A HN 1.357 nan 8.150 nan 0.000 0.402 106 L N 2.380 123.667 121.223 0.107 0.000 2.346 106 L HA 0.873 5.213 4.340 -0.000 0.000 0.276 106 L C -1.105 175.857 176.870 0.154 0.000 1.006 106 L CA -0.610 54.345 54.840 0.191 0.000 0.817 106 L CB 1.780 44.094 42.059 0.425 0.000 1.272 106 L HN 0.834 nan 8.230 nan 0.000 0.421 107 V N 5.883 125.862 119.914 0.109 0.000 2.735 107 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 107 V C -0.650 175.548 176.094 0.174 0.000 1.061 107 V CA -0.755 61.623 62.300 0.130 0.000 0.913 107 V CB 2.209 34.087 31.823 0.091 0.000 1.005 107 V HN 0.749 nan 8.190 nan 0.000 0.428 108 L N 5.473 126.834 121.223 0.231 0.000 2.349 108 L HA 0.411 4.750 4.340 -0.000 0.000 0.275 108 L C 1.823 178.799 176.870 0.177 0.000 1.115 108 L CA 0.369 55.337 54.840 0.213 0.000 0.820 108 L CB 1.133 43.352 42.059 0.268 0.000 1.135 108 L HN 0.840 nan 8.230 nan 0.000 0.445 109 G N 1.412 110.291 108.800 0.131 0.000 2.469 109 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 109 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 109 G C 0.834 175.816 174.900 0.136 0.000 1.136 109 G CA 0.911 46.082 45.100 0.119 0.000 0.759 109 G HN 0.877 nan 8.290 nan 0.000 0.562 110 D N -0.640 119.830 120.400 0.115 0.000 2.368 110 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 110 D C 0.184 176.495 176.300 0.018 0.000 1.112 110 D CA -0.453 53.585 54.000 0.065 0.000 0.834 110 D CB -0.708 40.115 40.800 0.039 0.000 0.953 110 D HN 0.199 nan 8.370 nan 0.000 0.505 111 N N 0.755 119.506 118.700 0.084 0.000 2.426 111 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 111 N C -1.101 174.414 175.510 0.009 0.000 1.019 111 N CA -0.496 52.573 53.050 0.032 0.000 0.941 111 N CB 1.962 40.597 38.487 0.247 0.000 1.123 111 N HN 0.125 nan 8.380 nan 0.000 0.486 112 L N 4.011 125.109 121.223 -0.207 0.000 2.343 112 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 112 L C -1.438 175.300 176.870 -0.220 0.000 0.996 112 L CA -0.699 54.078 54.840 -0.104 0.000 0.831 112 L CB 0.601 42.530 42.059 -0.217 0.000 1.232 112 L HN 0.485 nan 8.230 nan 0.000 0.413 113 Y N 4.000 124.320 120.300 0.034 0.000 2.420 113 Y HA 0.554 5.103 4.550 -0.000 0.000 0.334 113 Y C -0.900 174.908 175.900 -0.152 0.000 1.094 113 Y CA -0.377 57.599 58.100 -0.207 0.000 1.126 113 Y CB 1.817 39.888 38.460 -0.648 0.000 1.217 113 Y HN 0.452 nan 8.280 nan 0.000 0.462 114 Y N 0.464 120.679 120.300 -0.142 0.000 2.436 114 Y HA 0.633 5.183 4.550 -0.000 0.000 0.327 114 Y C -0.382 175.632 175.900 0.190 0.000 1.138 114 Y CA -0.552 57.567 58.100 0.032 0.000 1.042 114 Y CB 1.864 40.458 38.460 0.222 0.000 1.302 114 Y HN 0.789 nan 8.280 nan 0.000 0.439 115 G N 2.358 110.963 108.800 -0.325 0.000 2.313 115 G HA2 0.190 4.150 3.960 -0.000 0.000 0.296 115 G HA3 0.190 4.150 3.960 -0.000 0.000 0.296 115 G C -2.108 172.760 174.900 -0.054 0.000 1.356 115 G CA -1.168 43.882 45.100 -0.084 0.000 0.833 115 G HN 0.865 nan 8.290 nan 0.000 0.552 116 H N 0.522 119.490 119.070 -0.169 0.000 3.004 116 H HA 0.410 4.966 4.556 -0.000 0.000 0.316 116 H C 0.544 175.854 175.328 -0.030 0.000 1.014 116 H CA 1.712 57.700 56.048 -0.099 0.000 1.454 116 H CB 0.484 30.180 29.762 -0.111 0.000 1.472 116 H HN 0.588 nan 8.280 nan 0.000 0.571 117 D N 3.144 123.280 120.400 -0.440 0.000 2.981 117 D HA -0.266 4.374 4.640 -0.000 0.000 0.223 117 D C 0.738 177.023 176.300 -0.024 0.000 1.151 117 D CA 0.912 54.661 54.000 -0.419 0.000 0.827 117 D CB -1.770 38.654 40.800 -0.626 0.000 1.101 117 D HN 0.507 nan 8.370 nan 0.000 0.426 118 F N 0.994 120.964 119.950 0.032 0.000 2.161 118 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 118 F C 2.395 178.153 175.800 -0.070 0.000 1.089 118 F CA 2.378 60.390 58.000 0.021 0.000 1.282 118 F CB -0.318 38.695 39.000 0.021 0.000 1.010 118 F HN 0.504 nan 8.300 nan 0.000 0.485 119 H N -1.064 117.950 119.070 -0.094 0.000 2.387 119 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 119 H C 1.550 176.760 175.328 -0.196 0.000 1.090 119 H CA 1.713 57.639 56.048 -0.202 0.000 1.332 119 H CB -0.412 29.281 29.762 -0.115 0.000 1.386 119 H HN 0.297 nan 8.280 nan 0.000 0.516 120 E N 0.906 120.823 120.200 -0.471 0.000 2.112 120 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 120 E C 2.379 178.852 176.600 -0.213 0.000 0.979 120 E CA 0.738 56.940 56.400 -0.331 0.000 0.814 120 E CB -0.146 29.333 29.700 -0.368 0.000 0.762 120 E HN 0.306 nan 8.360 nan 0.000 0.460 121 L N 0.504 121.609 121.223 -0.197 0.000 2.042 121 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 121 L C 1.765 178.470 176.870 -0.274 0.000 1.076 121 L CA 1.675 56.416 54.840 -0.165 0.000 0.749 121 L CB -0.405 41.569 42.059 -0.142 0.000 0.893 121 L HN 0.145 nan 8.230 nan 0.000 0.432 122 L N -0.732 120.236 121.223 -0.425 0.000 2.056 122 L HA -0.056 4.283 4.340 -0.000 0.000 0.207 122 L C 2.588 179.277 176.870 -0.302 0.000 1.078 122 L CA 1.208 55.798 54.840 -0.416 0.000 0.749 122 L CB -1.455 40.336 42.059 -0.446 0.000 0.901 122 L HN 0.426 nan 8.230 nan 0.000 0.433 123 G N -0.625 108.058 108.800 -0.196 0.000 2.446 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 123 G C 1.726 176.529 174.900 -0.162 0.000 1.168 123 G CA 1.075 46.099 45.100 -0.125 0.000 0.771 123 G HN 0.370 nan 8.290 nan 0.000 0.551 124 S N 1.081 116.679 115.700 -0.171 0.000 2.370 124 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 124 S C 2.739 177.195 174.600 -0.240 0.000 1.033 124 S CA 1.306 59.409 58.200 -0.161 0.000 1.011 124 S CB -0.369 62.758 63.200 -0.121 0.000 0.852 124 S HN 0.611 nan 8.310 nan 0.000 0.457 125 A N 1.563 124.152 122.820 -0.385 0.000 1.929 125 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 125 A C 2.320 179.492 177.584 -0.688 0.000 1.176 125 A CA 1.676 53.338 52.037 -0.623 0.000 0.628 125 A CB -0.829 17.592 19.000 -0.965 0.000 0.816 125 A HN 0.594 nan 8.150 nan 0.000 0.444 126 S N -0.609 114.726 115.700 -0.609 0.000 2.447 126 S HA -0.176 4.293 4.470 -0.000 0.000 0.233 126 S C 1.710 176.265 174.600 -0.076 0.000 1.006 126 S CA 1.377 59.457 58.200 -0.200 0.000 0.957 126 S CB -0.376 62.845 63.200 0.035 0.000 0.773 126 S HN 0.652 nan 8.310 nan 0.000 0.507 127 Q N 0.825 120.556 119.800 -0.115 0.000 2.425 127 Q HA 0.113 4.453 4.340 -0.000 0.000 0.204 127 Q C 0.419 176.381 176.000 -0.064 0.000 0.933 127 Q CA 0.116 55.880 55.803 -0.065 0.000 0.939 127 Q CB 0.119 28.820 28.738 -0.062 0.000 1.044 127 Q HN 0.738 nan 8.270 nan 0.000 0.513 128 R N 0.099 120.542 120.500 -0.095 0.000 2.196 128 R HA 0.153 4.493 4.340 -0.000 0.000 0.340 128 R C 0.157 176.435 176.300 -0.036 0.000 1.043 128 R CA -0.092 55.965 56.100 -0.070 0.000 0.883 128 R CB 0.517 30.760 30.300 -0.095 0.000 1.078 128 R HN 0.010 nan 8.270 nan 0.000 0.462 129 Q N 1.217 121.010 119.800 -0.012 0.000 2.451 129 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 129 Q C -0.039 175.975 176.000 0.025 0.000 0.947 129 Q CA 0.989 56.800 55.803 0.013 0.000 0.937 129 Q CB 0.721 29.467 28.738 0.013 0.000 1.025 129 Q HN 0.831 nan 8.270 nan 0.000 0.511 130 T N -3.297 111.266 114.554 0.015 0.000 2.863 130 T HA 0.710 5.059 4.350 -0.000 0.000 0.285 130 T C 0.510 175.232 174.700 0.036 0.000 1.009 130 T CA -0.274 61.849 62.100 0.038 0.000 0.989 130 T CB 2.032 70.920 68.868 0.034 0.000 1.004 130 T HN 0.323 nan 8.240 nan 0.000 0.455 131 G N 1.453 110.315 108.800 0.102 0.000 2.553 131 G HA2 0.361 4.321 3.960 -0.000 0.000 0.242 131 G HA3 0.361 4.321 3.960 -0.000 0.000 0.242 131 G C -0.170 174.607 174.900 -0.205 0.000 1.277 131 G CA -0.140 45.017 45.100 0.094 0.000 0.910 131 G HN 1.984 nan 8.290 nan 0.000 0.576 132 A N -1.347 121.211 122.820 -0.437 0.000 2.498 132 A HA 0.921 5.241 4.320 -0.000 0.000 0.298 132 A C -0.193 177.183 177.584 -0.348 0.000 1.075 132 A CA 0.718 52.426 52.037 -0.548 0.000 0.714 132 A CB 1.844 20.241 19.000 -1.005 0.000 1.299 132 A HN 1.908 nan 8.150 nan 0.000 0.407 133 S N -0.231 115.275 115.700 -0.324 0.000 2.521 133 S HA 0.745 5.215 4.470 -0.000 0.000 0.295 133 S C -0.371 173.985 174.600 -0.406 0.000 1.098 133 S CA -0.312 57.668 58.200 -0.367 0.000 0.999 133 S CB 1.489 64.446 63.200 -0.404 0.000 1.034 133 S HN 1.773 nan 8.310 nan 0.000 0.483 134 V N -0.265 119.314 119.914 -0.558 0.000 3.160 134 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 134 V C -1.782 173.782 176.094 -0.884 0.000 1.181 134 V CA -1.105 60.900 62.300 -0.491 0.000 1.047 134 V CB 1.435 33.203 31.823 -0.092 0.000 1.068 134 V HN 0.680 nan 8.190 nan 0.000 0.441 135 F N 0.616 120.510 119.950 -0.093 0.000 2.520 135 F HA 0.908 5.435 4.527 -0.000 0.000 0.322 135 F C 0.453 176.224 175.800 -0.048 0.000 1.103 135 F CA -0.378 57.574 58.000 -0.079 0.000 0.926 135 F CB 2.172 41.088 39.000 -0.141 0.000 1.154 135 F HN 0.901 nan 8.300 nan 0.000 0.453 136 A N 2.848 125.803 122.820 0.225 0.000 2.318 136 A HA 0.708 5.028 4.320 -0.000 0.000 0.324 136 A C -2.118 175.749 177.584 0.471 0.000 1.170 136 A CA -0.616 51.610 52.037 0.315 0.000 0.810 136 A CB 0.678 19.921 19.000 0.405 0.000 1.198 136 A HN 0.761 nan 8.150 nan 0.000 0.484 137 Y N 2.456 122.928 120.300 0.287 0.000 2.373 137 Y HA 0.333 4.883 4.550 -0.000 0.000 0.336 137 Y C 0.022 176.011 175.900 0.149 0.000 0.979 137 Y CA -0.581 57.677 58.100 0.262 0.000 1.080 137 Y CB 1.225 39.748 38.460 0.105 0.000 1.190 137 Y HN 0.812 nan 8.280 nan 0.000 0.446 138 H N 5.744 124.611 119.070 -0.337 0.000 3.004 138 H HA 0.409 4.965 4.556 -0.000 0.000 0.316 138 H C -0.784 174.362 175.328 -0.303 0.000 1.014 138 H CA 0.949 56.588 56.048 -0.683 0.000 1.454 138 H CB 0.433 29.790 29.762 -0.675 0.000 1.472 138 H HN 0.618 nan 8.280 nan 0.000 0.571 139 V N 3.363 123.158 119.914 -0.198 0.000 3.040 139 V HA 0.183 4.302 4.120 -0.000 0.000 0.312 139 V C 0.701 176.791 176.094 -0.005 0.000 1.115 139 V CA -1.003 61.322 62.300 0.043 0.000 0.998 139 V CB 1.805 33.729 31.823 0.168 0.000 1.042 139 V HN 0.594 nan 8.190 nan 0.000 0.433 140 L N 0.682 121.948 121.223 0.073 0.000 2.109 140 L HA 0.290 4.630 4.340 -0.000 0.000 0.207 140 L C 0.828 177.729 176.870 0.053 0.000 1.086 140 L CA 1.862 56.735 54.840 0.056 0.000 0.760 140 L CB -0.332 41.761 42.059 0.057 0.000 0.910 140 L HN 0.879 nan 8.230 nan 0.000 0.437 141 D N -0.043 120.417 120.400 0.101 0.000 2.517 141 D HA 0.220 4.860 4.640 -0.000 0.000 0.301 141 D C -1.820 174.574 176.300 0.155 0.000 1.202 141 D CA -1.207 52.847 54.000 0.091 0.000 0.910 141 D CB 0.884 41.720 40.800 0.060 0.000 1.021 141 D HN 0.192 nan 8.370 nan 0.000 0.499 142 P HA -0.168 nan 4.420 nan 0.000 0.220 142 P C 1.349 178.752 177.300 0.171 0.000 1.148 142 P CA 0.918 64.141 63.100 0.205 0.000 0.803 142 P CB 0.409 32.166 31.700 0.095 0.000 0.782 143 E N 1.286 121.530 120.200 0.073 0.000 2.331 143 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 143 E C 1.584 178.155 176.600 -0.049 0.000 1.008 143 E CA 0.971 57.385 56.400 0.023 0.000 0.843 143 E CB -0.791 28.913 29.700 0.006 0.000 0.761 143 E HN 0.314 nan 8.360 nan 0.000 0.507 144 R N -0.736 119.670 120.500 -0.156 0.000 2.299 144 R HA 0.140 4.480 4.340 -0.000 0.000 0.197 144 R C 0.072 175.972 176.300 -0.666 0.000 0.971 144 R CA 0.391 56.212 56.100 -0.464 0.000 1.030 144 R CB 0.134 29.967 30.300 -0.778 0.000 0.932 144 R HN 0.203 nan 8.270 nan 0.000 0.477 145 Y N -1.666 118.698 120.300 0.106 0.000 2.665 145 Y HA 0.416 4.965 4.550 -0.000 0.000 0.336 145 Y C 0.819 176.799 175.900 0.134 0.000 1.085 145 Y CA -1.454 56.739 58.100 0.155 0.000 1.096 145 Y CB 0.965 39.561 38.460 0.227 0.000 1.301 145 Y HN -0.122 nan 8.280 nan 0.000 0.493 146 G N 0.740 109.756 108.800 0.360 0.000 2.340 146 G HA2 0.407 4.367 3.960 -0.000 0.000 0.245 146 G HA3 0.407 4.367 3.960 -0.000 0.000 0.245 146 G C -1.118 173.915 174.900 0.222 0.000 1.294 146 G CA -0.101 45.143 45.100 0.240 0.000 0.896 146 G HN 0.326 nan 8.290 nan 0.000 0.522 147 V N 2.872 122.877 119.914 0.152 0.000 2.604 147 V HA 0.494 4.614 4.120 -0.000 0.000 0.305 147 V C -0.113 176.011 176.094 0.051 0.000 1.043 147 V CA -0.872 61.502 62.300 0.125 0.000 0.888 147 V CB 1.736 33.627 31.823 0.113 0.000 0.995 147 V HN 0.600 nan 8.190 nan 0.000 0.429 148 V N 4.485 124.410 119.914 0.018 0.000 2.459 148 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 148 V C -0.278 175.635 176.094 -0.302 0.000 1.029 148 V CA -0.192 62.003 62.300 -0.174 0.000 0.874 148 V CB 1.664 33.327 31.823 -0.267 0.000 0.985 148 V HN 1.033 nan 8.190 nan 0.000 0.438 149 E N 5.187 125.177 120.200 -0.350 0.000 2.179 149 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 149 E C -1.658 174.664 176.600 -0.463 0.000 0.945 149 E CA -0.560 55.689 56.400 -0.253 0.000 0.792 149 E CB 1.407 31.056 29.700 -0.087 0.000 1.125 149 E HN 0.622 nan 8.360 nan 0.000 0.397 150 F N 2.056 122.009 119.950 0.006 0.000 2.538 150 F HA 0.226 4.753 4.527 -0.000 0.000 0.325 150 F C 0.516 176.314 175.800 -0.004 0.000 1.066 150 F CA -0.965 57.023 58.000 -0.020 0.000 0.946 150 F CB 1.084 40.044 39.000 -0.067 0.000 1.199 150 F HN 0.451 nan 8.300 nan 0.000 0.473 151 D N 0.081 120.591 120.400 0.184 0.000 2.411 151 D HA 0.078 4.718 4.640 -0.000 0.000 0.251 151 D C 0.603 176.960 176.300 0.096 0.000 1.201 151 D CA -0.369 53.695 54.000 0.107 0.000 0.996 151 D CB 0.441 41.282 40.800 0.068 0.000 1.101 151 D HN 0.636 nan 8.370 nan 0.000 0.504 152 Q N -0.511 119.325 119.800 0.061 0.000 2.297 152 Q HA -0.048 4.292 4.340 -0.000 0.000 0.208 152 Q C 1.723 177.737 176.000 0.025 0.000 0.981 152 Q CA 1.385 57.213 55.803 0.042 0.000 0.876 152 Q CB -0.260 28.497 28.738 0.032 0.000 0.921 152 Q HN 0.751 nan 8.270 nan 0.000 0.446 153 G N -0.901 107.915 108.800 0.027 0.000 2.985 153 G HA2 0.223 4.183 3.960 -0.000 0.000 0.209 153 G HA3 0.223 4.183 3.960 -0.000 0.000 0.209 153 G C 0.851 175.748 174.900 -0.005 0.000 1.165 153 G CA 0.281 45.387 45.100 0.010 0.000 0.776 153 G HN 0.447 nan 8.290 nan 0.000 0.541 154 G N -0.255 108.544 108.800 -0.002 0.000 2.157 154 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 154 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 154 G C 0.311 175.245 174.900 0.055 0.000 0.979 154 G CA 0.239 45.290 45.100 -0.082 0.000 0.650 154 G HN 0.572 nan 8.290 nan 0.000 0.529 155 K N 0.709 121.199 120.400 0.150 0.000 2.172 155 K HA 0.672 4.992 4.320 -0.000 0.000 0.276 155 K C 0.697 177.452 176.600 0.258 0.000 1.013 155 K CA 0.028 56.425 56.287 0.184 0.000 0.913 155 K CB 1.587 34.137 32.500 0.083 0.000 1.055 155 K HN 0.499 nan 8.250 nan 0.000 0.461 156 A N 3.253 126.187 122.820 0.190 0.000 2.488 156 A HA 0.150 4.470 4.320 -0.000 0.000 0.249 156 A C 0.834 178.364 177.584 -0.090 0.000 1.083 156 A CA -0.022 51.939 52.037 -0.128 0.000 0.768 156 A CB -0.578 18.319 19.000 -0.172 0.000 1.017 156 A HN 0.959 nan 8.150 nan 0.000 0.496 157 I N 0.132 120.622 120.570 -0.134 0.000 4.403 157 I HA 0.324 4.493 4.170 -0.000 0.000 0.331 157 I C 0.374 176.451 176.117 -0.068 0.000 1.327 157 I CA 0.437 61.698 61.300 -0.066 0.000 1.175 157 I CB 0.243 38.228 38.000 -0.024 0.000 1.165 157 I HN 0.568 nan 8.210 nan 0.000 0.413 158 S N 0.883 116.520 115.700 -0.105 0.000 2.565 158 S HA 0.742 5.212 4.470 -0.000 0.000 0.269 158 S C -1.333 173.219 174.600 -0.080 0.000 1.153 158 S CA -0.728 57.432 58.200 -0.067 0.000 0.835 158 S CB 1.996 65.172 63.200 -0.039 0.000 1.122 158 S HN 0.230 nan 8.310 nan 0.000 0.462 159 L N 1.135 122.337 121.223 -0.034 0.000 2.401 159 L HA 0.737 5.077 4.340 -0.000 0.000 0.266 159 L C -0.715 176.163 176.870 0.014 0.000 0.991 159 L CA -0.535 54.300 54.840 -0.010 0.000 0.818 159 L CB 2.281 44.347 42.059 0.012 0.000 1.321 159 L HN 0.822 nan 8.230 nan 0.000 0.413 160 E N 1.215 121.435 120.200 0.033 0.000 2.304 160 E HA 0.227 4.577 4.350 -0.000 0.000 0.277 160 E C -1.551 175.087 176.600 0.062 0.000 0.898 160 E CA -0.827 55.596 56.400 0.040 0.000 0.764 160 E CB 3.002 32.721 29.700 0.033 0.000 1.216 160 E HN 0.374 nan 8.360 nan 0.000 0.419 161 E N 3.004 123.240 120.200 0.060 0.000 2.129 161 E HA 0.084 4.433 4.350 -0.000 0.000 0.283 161 E C -0.985 175.650 176.600 0.058 0.000 1.080 161 E CA -0.037 56.407 56.400 0.073 0.000 0.867 161 E CB 0.096 29.835 29.700 0.066 0.000 1.056 161 E HN 0.433 nan 8.360 nan 0.000 0.404 162 K N 3.473 123.912 120.400 0.066 0.000 3.244 162 K HA -0.131 4.189 4.320 -0.000 0.000 0.270 162 K C -2.252 174.364 176.600 0.026 0.000 1.016 162 K CA 0.596 56.902 56.287 0.032 0.000 0.754 162 K CB -1.345 31.157 32.500 0.004 0.000 1.326 162 K HN 0.553 nan 8.250 nan 0.000 0.465 163 P HA -0.047 nan 4.420 nan 0.000 0.271 163 P C 0.793 178.106 177.300 0.022 0.000 1.216 163 P CA 0.035 63.153 63.100 0.030 0.000 0.776 163 P CB 0.846 32.568 31.700 0.037 0.000 0.881 164 L N 1.699 122.932 121.223 0.016 0.000 2.141 164 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 164 L C 1.125 178.004 176.870 0.016 0.000 1.094 164 L CA 1.585 56.433 54.840 0.012 0.000 0.763 164 L CB -0.122 41.943 42.059 0.010 0.000 0.908 164 L HN 0.460 nan 8.230 nan 0.000 0.437 165 E N -0.071 120.141 120.200 0.020 0.000 2.593 165 E HA 0.241 4.591 4.350 -0.000 0.000 0.232 165 E C -2.313 174.305 176.600 0.029 0.000 1.026 165 E CA -1.920 54.494 56.400 0.022 0.000 0.772 165 E CB 0.960 30.672 29.700 0.020 0.000 1.310 165 E HN 0.021 nan 8.360 nan 0.000 0.413 166 P HA 0.007 nan 4.420 nan 0.000 0.268 166 P C 0.156 177.484 177.300 0.045 0.000 1.205 166 P CA -0.035 63.091 63.100 0.043 0.000 0.771 166 P CB 0.885 32.615 31.700 0.049 0.000 0.858 167 K N 0.387 120.817 120.400 0.049 0.000 2.459 167 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 167 K C 0.785 177.435 176.600 0.084 0.000 1.030 167 K CA 0.455 56.775 56.287 0.054 0.000 1.026 167 K CB 0.144 32.668 32.500 0.039 0.000 0.809 167 K HN 0.652 nan 8.250 nan 0.000 0.504 168 S N -1.283 114.475 115.700 0.098 0.000 2.672 168 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 168 S C -0.543 174.099 174.600 0.069 0.000 1.171 168 S CA -1.045 57.244 58.200 0.149 0.000 0.817 168 S CB 0.833 64.215 63.200 0.303 0.000 1.150 168 S HN -0.067 nan 8.310 nan 0.000 0.478 169 N N 0.013 118.694 118.700 -0.031 0.000 2.295 169 N HA 0.229 4.969 4.740 -0.000 0.000 0.221 169 N C -1.474 173.765 175.510 -0.453 0.000 1.129 169 N CA 0.192 53.051 53.050 -0.317 0.000 0.836 169 N CB -0.122 37.962 38.487 -0.672 0.000 1.040 169 N HN 0.530 nan 8.380 nan 0.000 0.494 170 Y N 0.874 121.185 120.300 0.017 0.000 2.385 170 Y HA 0.452 5.002 4.550 -0.000 0.000 0.341 170 Y C 0.499 176.472 175.900 0.122 0.000 0.965 170 Y CA -0.906 57.264 58.100 0.117 0.000 1.180 170 Y CB 1.000 39.645 38.460 0.309 0.000 1.139 170 Y HN -0.051 nan 8.280 nan 0.000 0.502 171 A N 3.269 126.214 122.820 0.209 0.000 2.354 171 A HA 0.555 4.875 4.320 -0.000 0.000 0.269 171 A C -0.554 177.085 177.584 0.091 0.000 1.109 171 A CA -0.588 51.553 52.037 0.172 0.000 0.800 171 A CB 0.329 19.393 19.000 0.106 0.000 1.045 171 A HN 0.539 nan 8.150 nan 0.000 0.489 172 V N 3.474 123.442 119.914 0.090 0.000 2.385 172 V HA 0.303 4.422 4.120 -0.000 0.000 0.269 172 V C 1.150 177.178 176.094 -0.111 0.000 1.043 172 V CA 0.139 62.461 62.300 0.037 0.000 0.906 172 V CB 0.507 32.417 31.823 0.145 0.000 0.995 172 V HN 1.116 nan 8.190 nan 0.000 0.467 173 T N 2.025 116.321 114.554 -0.430 0.000 2.754 173 T HA 0.311 4.661 4.350 -0.000 0.000 0.286 173 T C 1.032 175.505 174.700 -0.378 0.000 0.997 173 T CA 0.071 61.648 62.100 -0.871 0.000 0.982 173 T CB 1.203 69.210 68.868 -1.435 0.000 1.027 173 T HN 0.793 nan 8.240 nan 0.000 0.529 174 G N 0.497 109.239 108.800 -0.097 0.000 3.581 174 G HA2 0.454 4.414 3.960 -0.000 0.000 0.255 174 G HA3 0.454 4.414 3.960 -0.000 0.000 0.255 174 G C -0.616 174.145 174.900 -0.232 0.000 1.121 174 G CA -0.318 44.770 45.100 -0.020 0.000 1.739 174 G HN 0.668 nan 8.290 nan 0.000 0.646 175 L N 0.501 121.269 121.223 -0.758 0.000 2.516 175 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 175 L C -1.941 174.578 176.870 -0.584 0.000 0.957 175 L CA -1.594 52.964 54.840 -0.470 0.000 0.860 175 L CB 1.331 43.197 42.059 -0.322 0.000 1.265 175 L HN 0.191 nan 8.230 nan 0.000 0.403 176 Y N 4.595 124.869 120.300 -0.044 0.000 2.396 176 Y HA 0.616 5.165 4.550 -0.000 0.000 0.332 176 Y C -1.059 174.514 175.900 -0.546 0.000 1.034 176 Y CA -0.751 57.210 58.100 -0.231 0.000 1.057 176 Y CB 1.758 40.118 38.460 -0.167 0.000 1.220 176 Y HN 0.364 nan 8.280 nan 0.000 0.440 177 F N 3.047 122.757 119.950 -0.399 0.000 2.427 177 F HA 0.596 5.123 4.527 -0.000 0.000 0.346 177 F C -0.711 174.732 175.800 -0.596 0.000 1.120 177 F CA -1.140 56.658 58.000 -0.337 0.000 1.033 177 F CB 0.909 39.798 39.000 -0.184 0.000 1.126 177 F HN 0.374 nan 8.300 nan 0.000 0.462 178 Y N 1.144 121.492 120.300 0.080 0.000 2.545 178 Y HA 0.350 4.899 4.550 -0.000 0.000 0.348 178 Y C -0.058 175.859 175.900 0.027 0.000 1.002 178 Y CA -1.387 56.684 58.100 -0.048 0.000 1.039 178 Y CB 1.561 39.965 38.460 -0.094 0.000 1.271 178 Y HN 0.576 nan 8.280 nan 0.000 0.467 179 D N -0.206 120.328 120.400 0.222 0.000 2.496 179 D HA 0.103 4.743 4.640 -0.000 0.000 0.283 179 D C 0.247 176.648 176.300 0.168 0.000 1.214 179 D CA -0.391 53.712 54.000 0.173 0.000 1.089 179 D CB 0.362 41.254 40.800 0.153 0.000 1.141 179 D HN 0.506 nan 8.370 nan 0.000 0.580 180 Q N -1.247 118.620 119.800 0.112 0.000 2.482 180 Q HA 0.023 4.362 4.340 -0.000 0.000 0.209 180 Q C 1.726 177.749 176.000 0.039 0.000 0.961 180 Q CA 0.790 56.635 55.803 0.069 0.000 0.945 180 Q CB -0.192 28.572 28.738 0.043 0.000 1.012 180 Q HN 0.460 nan 8.270 nan 0.000 0.515 181 Q N -0.502 119.334 119.800 0.059 0.000 2.378 181 Q HA -0.042 4.297 4.340 -0.000 0.000 0.205 181 Q C 1.977 177.904 176.000 -0.121 0.000 0.954 181 Q CA 0.703 56.482 55.803 -0.039 0.000 0.901 181 Q CB 0.045 28.726 28.738 -0.096 0.000 0.981 181 Q HN 0.300 nan 8.270 nan 0.000 0.483 182 V N 0.213 120.066 119.914 -0.101 0.000 2.332 182 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 182 V C 2.038 177.933 176.094 -0.331 0.000 1.055 182 V CA 1.533 63.610 62.300 -0.372 0.000 1.038 182 V CB -0.153 31.180 31.823 -0.817 0.000 0.651 182 V HN 0.187 nan 8.190 nan 0.000 0.450 183 V N 0.394 120.218 119.914 -0.149 0.000 2.287 183 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 183 V C 2.348 178.407 176.094 -0.059 0.000 1.053 183 V CA 2.523 64.799 62.300 -0.039 0.000 1.027 183 V CB -0.835 31.008 31.823 0.033 0.000 0.646 183 V HN 0.582 nan 8.190 nan 0.000 0.447 184 D N -0.335 120.018 120.400 -0.077 0.000 2.178 184 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 184 D C 2.045 178.284 176.300 -0.103 0.000 0.974 184 D CA 1.000 54.956 54.000 -0.074 0.000 0.841 184 D CB -0.155 40.602 40.800 -0.072 0.000 0.953 184 D HN 0.399 nan 8.370 nan 0.000 0.478 185 I N 0.944 121.417 120.570 -0.162 0.000 2.179 185 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 185 I C 2.393 178.428 176.117 -0.137 0.000 1.088 185 I CA 1.074 62.263 61.300 -0.186 0.000 1.357 185 I CB -0.141 37.685 38.000 -0.290 0.000 1.051 185 I HN -0.063 nan 8.210 nan 0.000 0.409 186 A N 0.689 123.428 122.820 -0.135 0.000 1.902 186 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 186 A C 2.350 179.919 177.584 -0.026 0.000 1.181 186 A CA 1.341 53.339 52.037 -0.064 0.000 0.623 186 A CB -0.558 18.443 19.000 0.002 0.000 0.818 186 A HN 0.312 nan 8.150 nan 0.000 0.443 187 R N -0.388 120.096 120.500 -0.026 0.000 2.152 187 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 187 R C 0.756 177.044 176.300 -0.021 0.000 1.117 187 R CA 1.365 57.457 56.100 -0.013 0.000 0.981 187 R CB -0.232 30.060 30.300 -0.013 0.000 0.870 187 R HN 0.436 nan 8.270 nan 0.000 0.451 188 D N 0.123 120.501 120.400 -0.037 0.000 2.349 188 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 188 D C 0.432 176.714 176.300 -0.031 0.000 1.016 188 D CA 0.301 54.280 54.000 -0.036 0.000 0.870 188 D CB 0.214 40.984 40.800 -0.050 0.000 0.917 188 D HN 0.102 nan 8.370 nan 0.000 0.524 189 L N 1.059 122.264 121.223 -0.030 0.000 2.461 189 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 189 L C 0.798 177.661 176.870 -0.011 0.000 1.197 189 L CA 0.327 55.154 54.840 -0.022 0.000 0.836 189 L CB 0.614 42.662 42.059 -0.018 0.000 1.105 189 L HN -0.328 nan 8.230 nan 0.000 0.477 190 K N 2.651 123.045 120.400 -0.009 0.000 2.156 190 K HA 0.470 4.790 4.320 -0.000 0.000 0.250 190 K C -2.387 174.213 176.600 0.000 0.000 0.955 190 K CA -1.861 54.423 56.287 -0.004 0.000 0.855 190 K CB 1.145 33.643 32.500 -0.005 0.000 1.101 190 K HN 0.271 nan 8.250 nan 0.000 0.434 191 P HA -0.051 nan 4.420 nan 0.000 0.268 191 P C -0.338 176.966 177.300 0.007 0.000 1.205 191 P CA -0.148 62.957 63.100 0.007 0.000 0.771 191 P CB 0.639 32.344 31.700 0.008 0.000 0.858 192 S N 3.382 119.088 115.700 0.009 0.000 2.641 192 S HA 0.247 4.717 4.470 -0.000 0.000 0.261 192 S C -1.608 172.997 174.600 0.009 0.000 1.257 192 S CA -0.853 57.352 58.200 0.010 0.000 0.983 192 S CB -0.434 62.774 63.200 0.014 0.000 0.990 192 S HN 0.237 nan 8.310 nan 0.000 0.572 193 P HA 0.002 nan 4.420 nan 0.000 0.222 193 P C 1.108 178.413 177.300 0.008 0.000 1.147 193 P CA 1.010 64.115 63.100 0.007 0.000 0.790 193 P CB -0.023 31.681 31.700 0.007 0.000 0.780 194 R N -1.469 119.037 120.500 0.010 0.000 2.235 194 R HA 0.120 4.459 4.340 -0.000 0.000 0.213 194 R C 1.352 177.658 176.300 0.011 0.000 1.059 194 R CA 0.893 56.999 56.100 0.010 0.000 0.997 194 R CB -0.665 29.642 30.300 0.013 0.000 0.884 194 R HN 0.186 nan 8.270 nan 0.000 0.462 195 G N 1.059 109.866 108.800 0.011 0.000 2.132 195 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.228 195 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.228 195 G C -0.430 174.479 174.900 0.014 0.000 1.000 195 G CA -0.200 44.907 45.100 0.011 0.000 0.693 195 G HN 0.219 nan 8.290 nan 0.000 0.515 196 E N -0.491 119.719 120.200 0.017 0.000 2.244 196 E HA 0.536 4.885 4.350 -0.000 0.000 0.266 196 E C 0.240 176.853 176.600 0.020 0.000 0.914 196 E CA -0.942 55.470 56.400 0.021 0.000 0.794 196 E CB 1.585 31.302 29.700 0.027 0.000 1.210 196 E HN 0.223 nan 8.360 nan 0.000 0.414 197 L N 2.783 124.019 121.223 0.022 0.000 2.363 197 L HA 0.125 4.464 4.340 -0.000 0.000 0.286 197 L C 0.479 177.365 176.870 0.027 0.000 1.106 197 L CA -0.128 54.725 54.840 0.022 0.000 0.859 197 L CB 0.093 42.166 42.059 0.024 0.000 1.223 197 L HN 0.143 nan 8.230 nan 0.000 0.446 198 E N 2.833 123.046 120.200 0.022 0.000 2.283 198 E HA 0.049 4.399 4.350 -0.000 0.000 0.278 198 E C 0.792 177.401 176.600 0.015 0.000 1.027 198 E CA -0.384 56.033 56.400 0.027 0.000 0.843 198 E CB 2.525 32.242 29.700 0.029 0.000 1.062 198 E HN 0.445 nan 8.360 nan 0.000 0.401 199 I N 2.683 123.258 120.570 0.008 0.000 2.493 199 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 199 I C 1.841 177.946 176.117 -0.020 0.000 1.160 199 I CA 1.526 62.794 61.300 -0.053 0.000 1.445 199 I CB -0.014 37.865 38.000 -0.202 0.000 1.086 199 I HN 0.449 nan 8.210 nan 0.000 0.433 200 T N 0.193 114.767 114.554 0.033 0.000 2.833 200 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 200 T C 1.505 176.230 174.700 0.042 0.000 1.054 200 T CA 1.610 63.746 62.100 0.060 0.000 1.135 200 T CB -0.314 68.600 68.868 0.077 0.000 0.869 200 T HN 0.340 nan 8.240 nan 0.000 0.466 201 D N 0.680 121.093 120.400 0.022 0.000 2.117 201 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 201 D C 2.242 178.538 176.300 -0.006 0.000 0.982 201 D CA 0.498 54.501 54.000 0.006 0.000 0.828 201 D CB -0.507 40.291 40.800 -0.003 0.000 0.967 201 D HN 0.176 nan 8.370 nan 0.000 0.464 202 V N 1.576 121.478 119.914 -0.021 0.000 2.255 202 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 202 V C 2.003 178.159 176.094 0.102 0.000 1.051 202 V CA 1.632 63.905 62.300 -0.044 0.000 1.018 202 V CB -0.482 31.246 31.823 -0.159 0.000 0.641 202 V HN 0.195 nan 8.190 nan 0.000 0.445 203 N N -0.038 118.745 118.700 0.140 0.000 2.166 203 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 203 N C 1.954 177.563 175.510 0.164 0.000 1.019 203 N CA 1.293 54.474 53.050 0.218 0.000 0.856 203 N CB -0.465 38.123 38.487 0.169 0.000 0.993 203 N HN 0.443 nan 8.380 nan 0.000 0.426 204 R N 0.788 121.341 120.500 0.087 0.000 2.092 204 R HA 0.028 4.368 4.340 -0.000 0.000 0.231 204 R C 1.980 178.301 176.300 0.035 0.000 1.119 204 R CA 1.091 57.221 56.100 0.050 0.000 0.970 204 R CB -0.121 30.193 30.300 0.023 0.000 0.864 204 R HN 0.172 nan 8.270 nan 0.000 0.440 205 A N -0.073 122.750 122.820 0.004 0.000 1.940 205 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 205 A C 1.814 179.344 177.584 -0.091 0.000 1.176 205 A CA 1.267 53.256 52.037 -0.081 0.000 0.631 205 A CB -0.694 18.203 19.000 -0.172 0.000 0.814 205 A HN 0.467 nan 8.150 nan 0.000 0.446 206 Y N -1.293 119.000 120.300 -0.012 0.000 2.220 206 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 206 Y C 2.230 178.128 175.900 -0.003 0.000 1.129 206 Y CA 1.167 59.269 58.100 0.002 0.000 1.161 206 Y CB -0.250 38.232 38.460 0.036 0.000 0.997 206 Y HN 0.335 nan 8.280 nan 0.000 0.522 207 L N 0.689 122.007 121.223 0.158 0.000 2.042 207 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 207 L C 1.808 178.701 176.870 0.039 0.000 1.076 207 L CA 1.899 56.783 54.840 0.074 0.000 0.749 207 L CB -0.569 41.515 42.059 0.043 0.000 0.893 207 L HN 0.210 nan 8.230 nan 0.000 0.432 208 E N -0.807 119.407 120.200 0.022 0.000 2.409 208 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 208 E C 1.604 178.202 176.600 -0.004 0.000 1.024 208 E CA 0.426 56.827 56.400 0.001 0.000 0.861 208 E CB 0.020 29.712 29.700 -0.014 0.000 0.788 208 E HN 0.531 nan 8.360 nan 0.000 0.521 209 R N -0.526 119.977 120.500 0.004 0.000 2.397 209 R HA 0.119 4.459 4.340 -0.000 0.000 0.241 209 R C 0.793 177.107 176.300 0.024 0.000 0.914 209 R CA 0.381 56.481 56.100 0.000 0.000 1.071 209 R CB 0.933 31.218 30.300 -0.025 0.000 1.116 209 R HN 0.129 nan 8.270 nan 0.000 0.524 210 G N 1.794 110.614 108.800 0.033 0.000 2.221 210 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 210 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 210 G C 0.263 175.193 174.900 0.049 0.000 1.041 210 G CA 0.251 45.371 45.100 0.033 0.000 0.807 210 G HN 0.436 nan 8.290 nan 0.000 0.502 211 Q N -1.506 118.350 119.800 0.093 0.000 2.084 211 Q HA 0.407 4.747 4.340 -0.000 0.000 0.230 211 Q C -0.063 176.007 176.000 0.117 0.000 0.806 211 Q CA -0.431 55.447 55.803 0.125 0.000 1.083 211 Q CB 1.049 29.916 28.738 0.214 0.000 1.208 211 Q HN 0.408 nan 8.270 nan 0.000 0.462 212 L N 0.974 122.238 121.223 0.068 0.000 2.298 212 L HA 0.438 4.777 4.340 -0.000 0.000 0.284 212 L C -0.546 176.292 176.870 -0.052 0.000 1.013 212 L CA -0.202 54.635 54.840 -0.006 0.000 0.824 212 L CB 1.887 43.969 42.059 0.037 0.000 1.221 212 L HN -0.107 nan 8.230 nan 0.000 0.418 213 S N 4.785 120.416 115.700 -0.115 0.000 2.430 213 S HA 0.547 5.017 4.470 -0.000 0.000 0.289 213 S C -0.600 173.894 174.600 -0.177 0.000 1.143 213 S CA -0.569 57.552 58.200 -0.132 0.000 1.067 213 S CB 0.382 63.484 63.200 -0.163 0.000 0.964 213 S HN 0.457 nan 8.310 nan 0.000 0.485 214 V N 6.565 126.417 119.914 -0.105 0.000 2.311 214 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 214 V C -0.076 175.980 176.094 -0.063 0.000 1.022 214 V CA -0.683 61.563 62.300 -0.090 0.000 0.830 214 V CB 1.122 32.960 31.823 0.025 0.000 1.012 214 V HN 0.789 nan 8.190 nan 0.000 0.452 215 E N 4.393 124.485 120.200 -0.180 0.000 2.227 215 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 215 E C -0.409 176.232 176.600 0.068 0.000 1.015 215 E CA -0.722 55.636 56.400 -0.070 0.000 0.823 215 E CB 2.267 31.910 29.700 -0.094 0.000 1.081 215 E HN 0.366 nan 8.360 nan 0.000 0.396 216 I N 2.927 123.534 120.570 0.062 0.000 2.533 216 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 216 I C 0.699 176.955 176.117 0.232 0.000 1.109 216 I CA -0.018 61.349 61.300 0.110 0.000 1.412 216 I CB -0.028 37.958 38.000 -0.024 0.000 1.396 216 I HN 0.453 nan 8.210 nan 0.000 0.543 217 M N 6.272 126.068 119.600 0.325 0.000 2.094 217 M HA 0.418 4.898 4.480 -0.000 0.000 0.348 217 M C 0.558 177.143 176.300 0.475 0.000 1.267 217 M CA -0.255 55.257 55.300 0.354 0.000 1.125 217 M CB 0.523 33.292 32.600 0.283 0.000 1.527 217 M HN 0.705 nan 8.290 nan 0.000 0.447 218 G N 3.927 113.022 108.800 0.490 0.000 2.636 218 G HA2 0.100 4.060 3.960 -0.000 0.000 0.246 218 G HA3 0.100 4.060 3.960 -0.000 0.000 0.246 218 G C 0.682 175.750 174.900 0.281 0.000 1.216 218 G CA -0.670 44.620 45.100 0.315 0.000 0.854 218 G HN 0.986 nan 8.290 nan 0.000 0.572 219 R N 0.035 120.585 120.500 0.084 0.000 2.285 219 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 219 R C 1.915 178.263 176.300 0.079 0.000 1.068 219 R CA 1.129 57.223 56.100 -0.009 0.000 1.004 219 R CB -0.336 29.916 30.300 -0.081 0.000 0.873 219 R HN 0.484 nan 8.270 nan 0.000 0.467 220 G N 0.311 109.150 108.800 0.064 0.000 2.534 220 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 220 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 220 G C -0.062 174.852 174.900 0.022 0.000 1.128 220 G CA -0.009 45.093 45.100 0.002 0.000 0.784 220 G HN 0.252 nan 8.290 nan 0.000 0.542 221 Y N 0.171 120.607 120.300 0.226 0.000 2.307 221 Y HA 0.520 5.069 4.550 -0.000 0.000 0.324 221 Y C 0.607 176.693 175.900 0.310 0.000 1.238 221 Y CA -0.651 57.592 58.100 0.237 0.000 1.280 221 Y CB 1.365 39.956 38.460 0.218 0.000 1.248 221 Y HN 0.093 nan 8.280 nan 0.000 0.508 222 A N 2.436 125.492 122.820 0.392 0.000 2.292 222 A HA 0.461 4.781 4.320 -0.000 0.000 0.319 222 A C -1.844 175.722 177.584 -0.029 0.000 1.206 222 A CA -0.430 51.696 52.037 0.148 0.000 0.835 222 A CB 0.074 19.008 19.000 -0.109 0.000 1.164 222 A HN 0.787 nan 8.150 nan 0.000 0.505 223 W N 4.607 125.604 121.300 -0.505 0.000 2.543 223 W HA 0.620 5.280 4.660 -0.000 0.000 0.318 223 W C -2.051 174.096 176.519 -0.620 0.000 1.002 223 W CA -0.760 56.077 57.345 -0.845 0.000 1.302 223 W CB 0.865 29.498 29.460 -1.377 0.000 1.299 223 W HN 0.549 nan 8.180 nan 0.000 0.424 224 L N 5.561 126.186 121.223 -0.996 0.000 2.342 224 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 224 L C -0.502 175.832 176.870 -0.894 0.000 1.008 224 L CA -0.981 53.354 54.840 -0.843 0.000 0.818 224 L CB 2.007 43.731 42.059 -0.558 0.000 1.296 224 L HN 0.289 nan 8.230 nan 0.000 0.427 225 D N 0.486 120.468 120.400 -0.695 0.000 2.344 225 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 225 D C 0.433 176.573 176.300 -0.268 0.000 1.064 225 D CA -0.365 53.360 54.000 -0.458 0.000 0.829 225 D CB 1.893 42.453 40.800 -0.400 0.000 1.129 225 D HN 0.577 nan 8.370 nan 0.000 0.506 226 T N 0.385 114.828 114.554 -0.186 0.000 3.244 226 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 226 T C 1.523 176.169 174.700 -0.091 0.000 1.024 226 T CA -0.133 61.887 62.100 -0.134 0.000 0.920 226 T CB 0.125 68.926 68.868 -0.113 0.000 1.042 226 T HN 0.342 nan 8.240 nan 0.000 0.572 227 G N 1.803 110.547 108.800 -0.093 0.000 2.744 227 G HA2 0.219 4.178 3.960 -0.000 0.000 0.211 227 G HA3 0.219 4.178 3.960 -0.000 0.000 0.211 227 G C 0.678 175.503 174.900 -0.126 0.000 1.143 227 G CA 0.616 45.666 45.100 -0.084 0.000 0.788 227 G HN 0.728 nan 8.290 nan 0.000 0.534 228 T N -4.731 109.743 114.554 -0.134 0.000 2.907 228 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 228 T C 0.913 175.529 174.700 -0.141 0.000 1.066 228 T CA -0.730 61.254 62.100 -0.192 0.000 1.012 228 T CB 1.623 70.410 68.868 -0.135 0.000 1.184 228 T HN 0.051 nan 8.240 nan 0.000 0.522 229 H N 0.809 119.860 119.070 -0.031 0.000 2.319 229 H HA -0.066 4.489 4.556 -0.000 0.000 0.299 229 H C 1.574 176.884 175.328 -0.029 0.000 1.092 229 H CA 1.990 58.024 56.048 -0.024 0.000 1.302 229 H CB -0.263 29.489 29.762 -0.016 0.000 1.373 229 H HN 0.668 nan 8.280 nan 0.000 0.497 230 D N 0.269 120.728 120.400 0.098 0.000 2.117 230 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 230 D C 2.311 178.606 176.300 -0.008 0.000 0.987 230 D CA 1.700 55.721 54.000 0.036 0.000 0.829 230 D CB -0.276 40.533 40.800 0.015 0.000 0.961 230 D HN 0.429 nan 8.370 nan 0.000 0.460 231 S N 0.297 115.974 115.700 -0.039 0.000 2.428 231 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 231 S C 1.970 176.522 174.600 -0.080 0.000 1.014 231 S CA 0.189 58.340 58.200 -0.080 0.000 0.957 231 S CB -0.280 62.849 63.200 -0.118 0.000 0.784 231 S HN 0.146 nan 8.310 nan 0.000 0.499 232 L N 1.074 122.271 121.223 -0.045 0.000 2.027 232 L HA 0.197 4.537 4.340 -0.000 0.000 0.206 232 L C 2.216 179.076 176.870 -0.017 0.000 1.074 232 L CA 1.461 56.281 54.840 -0.033 0.000 0.745 232 L CB -1.089 40.975 42.059 0.008 0.000 0.898 232 L HN 0.380 nan 8.230 nan 0.000 0.433 233 L N -0.021 121.205 121.223 0.005 0.000 2.012 233 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 233 L C 2.450 179.316 176.870 -0.007 0.000 1.073 233 L CA 1.936 56.781 54.840 0.008 0.000 0.748 233 L CB -0.819 41.248 42.059 0.015 0.000 0.891 233 L HN 0.424 nan 8.230 nan 0.000 0.431 234 E N -0.761 119.425 120.200 -0.023 0.000 2.110 234 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 234 E C 2.107 178.692 176.600 -0.025 0.000 0.988 234 E CA 1.095 57.479 56.400 -0.027 0.000 0.804 234 E CB -0.240 29.428 29.700 -0.054 0.000 0.745 234 E HN 0.670 nan 8.360 nan 0.000 0.458 235 A N 1.070 123.849 122.820 -0.068 0.000 1.898 235 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 235 A C 2.416 179.986 177.584 -0.022 0.000 1.181 235 A CA 1.565 53.553 52.037 -0.083 0.000 0.620 235 A CB -0.973 17.920 19.000 -0.178 0.000 0.819 235 A HN 0.355 nan 8.150 nan 0.000 0.442 236 G N -0.632 108.161 108.800 -0.012 0.000 2.440 236 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 236 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 236 G C 1.590 176.456 174.900 -0.056 0.000 1.154 236 G CA 1.069 46.187 45.100 0.031 0.000 0.767 236 G HN 0.635 nan 8.290 nan 0.000 0.552 237 Q N -0.906 118.869 119.800 -0.041 0.000 2.124 237 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 237 Q C 2.191 178.131 176.000 -0.100 0.000 0.977 237 Q CA 1.129 56.880 55.803 -0.086 0.000 0.850 237 Q CB -0.271 28.449 28.738 -0.030 0.000 0.901 237 Q HN 0.514 nan 8.270 nan 0.000 0.429 238 F N 1.175 121.025 119.950 -0.166 0.000 2.075 238 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 238 F C 1.864 177.534 175.800 -0.217 0.000 1.113 238 F CA 1.134 59.034 58.000 -0.167 0.000 1.218 238 F CB -0.077 38.836 39.000 -0.145 0.000 0.984 238 F HN -0.009 nan 8.300 nan 0.000 0.472 239 I N 0.773 121.276 120.570 -0.112 0.000 2.208 239 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 239 I C 2.749 178.641 176.117 -0.376 0.000 1.097 239 I CA 1.516 62.703 61.300 -0.190 0.000 1.363 239 I CB -2.207 35.813 38.000 0.035 0.000 1.051 239 I HN 0.249 nan 8.210 nan 0.000 0.413 240 A N 0.360 122.799 122.820 -0.635 0.000 1.883 240 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 240 A C 2.459 179.756 177.584 -0.478 0.000 1.186 240 A CA 2.541 54.015 52.037 -0.938 0.000 0.624 240 A CB -1.137 17.158 19.000 -1.175 0.000 0.822 240 A HN 0.411 nan 8.150 nan 0.000 0.444 241 T N 0.317 114.639 114.554 -0.387 0.000 2.746 241 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 241 T C 1.817 176.341 174.700 -0.293 0.000 1.039 241 T CA 1.494 63.415 62.100 -0.298 0.000 1.142 241 T CB -0.365 68.333 68.868 -0.283 0.000 0.866 241 T HN 0.368 nan 8.240 nan 0.000 0.444 242 L N 0.551 121.543 121.223 -0.385 0.000 2.027 242 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 242 L C 2.765 179.516 176.870 -0.199 0.000 1.074 242 L CA 1.429 56.076 54.840 -0.321 0.000 0.745 242 L CB -0.509 41.273 42.059 -0.461 0.000 0.898 242 L HN 0.319 nan 8.230 nan 0.000 0.433 243 E N -0.046 120.039 120.200 -0.192 0.000 2.077 243 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 243 E C 1.883 178.440 176.600 -0.072 0.000 0.989 243 E CA 0.985 57.322 56.400 -0.105 0.000 0.800 243 E CB -0.141 29.533 29.700 -0.043 0.000 0.746 243 E HN 0.491 nan 8.360 nan 0.000 0.452 244 N N 0.838 119.482 118.700 -0.092 0.000 2.244 244 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 244 N C 1.892 177.371 175.510 -0.050 0.000 1.016 244 N CA 0.763 53.779 53.050 -0.056 0.000 0.866 244 N CB -0.054 38.394 38.487 -0.065 0.000 0.980 244 N HN 0.017 nan 8.380 nan 0.000 0.430 245 R N 1.556 122.012 120.500 -0.072 0.000 2.075 245 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 245 R C 1.876 178.159 176.300 -0.027 0.000 1.114 245 R CA 1.419 57.488 56.100 -0.053 0.000 0.972 245 R CB -0.224 30.031 30.300 -0.074 0.000 0.869 245 R HN 0.254 nan 8.270 nan 0.000 0.437 246 Q N -1.238 118.547 119.800 -0.026 0.000 2.302 246 Q HA 0.196 4.535 4.340 -0.000 0.000 0.202 246 Q C 0.751 176.768 176.000 0.028 0.000 0.936 246 Q CA 0.666 56.473 55.803 0.007 0.000 0.886 246 Q CB 0.495 29.244 28.738 0.019 0.000 0.986 246 Q HN 0.588 nan 8.270 nan 0.000 0.487 247 G N 1.185 109.997 108.800 0.019 0.000 2.168 247 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 247 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 247 G C -0.152 174.810 174.900 0.103 0.000 0.997 247 G CA 0.300 45.429 45.100 0.049 0.000 0.708 247 G HN 0.197 nan 8.290 nan 0.000 0.520 248 L N -0.949 120.309 121.223 0.058 0.000 2.354 248 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 248 L C 0.326 177.122 176.870 -0.123 0.000 1.005 248 L CA -1.127 53.771 54.840 0.097 0.000 0.819 248 L CB 1.922 44.070 42.059 0.149 0.000 1.311 248 L HN -0.071 nan 8.230 nan 0.000 0.423 249 K N 1.115 121.324 120.400 -0.319 0.000 2.164 249 K HA 0.554 4.874 4.320 -0.000 0.000 0.258 249 K C -1.048 175.523 176.600 -0.047 0.000 0.951 249 K CA -0.801 55.292 56.287 -0.323 0.000 0.844 249 K CB 2.565 34.637 32.500 -0.714 0.000 1.099 249 K HN 0.226 nan 8.250 nan 0.000 0.435 250 V N 1.966 121.902 119.914 0.037 0.000 2.498 250 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 250 V C 0.608 176.754 176.094 0.087 0.000 1.048 250 V CA 0.080 62.477 62.300 0.162 0.000 0.967 250 V CB 0.705 32.650 31.823 0.203 0.000 0.988 250 V HN 1.048 nan 8.190 nan 0.000 0.473 251 A N 3.639 126.513 122.820 0.090 0.000 2.869 251 A HA -0.194 4.125 4.320 -0.000 0.000 0.280 251 A C 0.418 177.964 177.584 -0.063 0.000 1.458 251 A CA 0.433 52.447 52.037 -0.038 0.000 0.776 251 A CB -2.205 16.633 19.000 -0.271 0.000 1.028 251 A HN 0.833 nan 8.150 nan 0.000 0.547 252 C N 0.501 119.789 119.300 -0.020 0.000 2.416 252 C HA 0.389 4.849 4.460 -0.000 0.000 0.355 252 C C -0.038 174.830 174.990 -0.204 0.000 1.211 252 C CA -0.394 58.602 59.018 -0.037 0.000 1.699 252 C CB -0.042 27.680 27.740 -0.030 0.000 2.310 252 C HN 0.588 nan 8.230 nan 0.000 0.539 253 P HA -0.117 nan 4.420 nan 0.000 0.216 253 P C 1.153 178.083 177.300 -0.617 0.000 1.150 253 P CA 1.354 64.066 63.100 -0.648 0.000 0.837 253 P CB 0.283 31.204 31.700 -1.299 0.000 0.786 254 E N -0.256 119.549 120.200 -0.657 0.000 2.077 254 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 254 E C 2.064 178.563 176.600 -0.167 0.000 0.989 254 E CA 1.194 57.353 56.400 -0.401 0.000 0.800 254 E CB -0.676 28.900 29.700 -0.206 0.000 0.746 254 E HN 0.443 nan 8.360 nan 0.000 0.452 255 E N 0.620 120.742 120.200 -0.130 0.000 2.047 255 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 255 E C 2.008 178.582 176.600 -0.043 0.000 0.987 255 E CA 1.082 57.457 56.400 -0.041 0.000 0.799 255 E CB -0.130 29.575 29.700 0.008 0.000 0.752 255 E HN 0.240 nan 8.360 nan 0.000 0.449 256 I N 1.212 121.717 120.570 -0.107 0.000 2.208 256 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 256 I C 2.638 178.607 176.117 -0.248 0.000 1.097 256 I CA 1.081 62.279 61.300 -0.169 0.000 1.363 256 I CB -0.396 37.513 38.000 -0.152 0.000 1.051 256 I HN 0.230 nan 8.210 nan 0.000 0.413 257 A N 0.153 122.895 122.820 -0.131 0.000 1.908 257 A HA -0.288 4.031 4.320 -0.000 0.000 0.218 257 A C 2.304 179.872 177.584 -0.026 0.000 1.181 257 A CA 1.691 53.721 52.037 -0.013 0.000 0.627 257 A CB -0.997 18.124 19.000 0.201 0.000 0.818 257 A HN 0.513 nan 8.150 nan 0.000 0.445 258 Y N 0.697 120.922 120.300 -0.126 0.000 2.114 258 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 258 Y C 2.489 178.292 175.900 -0.162 0.000 1.143 258 Y CA 1.936 59.972 58.100 -0.107 0.000 1.135 258 Y CB -0.441 37.958 38.460 -0.102 0.000 0.980 258 Y HN 0.267 nan 8.280 nan 0.000 0.499 259 R N -0.266 120.074 120.500 -0.268 0.000 2.120 259 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 259 R C 1.915 177.964 176.300 -0.419 0.000 1.123 259 R CA 1.483 57.356 56.100 -0.377 0.000 0.975 259 R CB -0.304 29.840 30.300 -0.260 0.000 0.866 259 R HN 0.489 nan 8.270 nan 0.000 0.446 260 Q N 0.595 120.081 119.800 -0.524 0.000 2.444 260 Q HA 0.011 4.351 4.340 -0.000 0.000 0.206 260 Q C 0.083 175.769 176.000 -0.523 0.000 0.948 260 Q CA 0.335 55.712 55.803 -0.710 0.000 0.946 260 Q CB 0.397 28.239 28.738 -1.492 0.000 1.027 260 Q HN 0.293 nan 8.270 nan 0.000 0.513 261 K N -1.545 118.660 120.400 -0.325 0.000 3.339 261 K HA -0.166 4.154 4.320 -0.000 0.000 0.299 261 K C 0.140 176.828 176.600 0.146 0.000 1.270 261 K CA 0.669 56.894 56.287 -0.102 0.000 0.875 261 K CB -1.471 30.982 32.500 -0.079 0.000 1.298 261 K HN 0.257 nan 8.250 nan 0.000 0.485 262 W N 0.885 122.196 121.300 0.018 0.000 2.658 262 W HA 0.225 4.885 4.660 -0.000 0.000 0.263 262 W C 1.301 177.868 176.519 0.080 0.000 1.274 262 W CA 0.508 57.882 57.345 0.047 0.000 1.343 262 W CB -0.148 29.345 29.460 0.055 0.000 1.106 262 W HN 0.257 nan 8.180 nan 0.000 0.615 263 I N -1.081 119.677 120.570 0.313 0.000 2.828 263 I HA 0.457 4.627 4.170 -0.000 0.000 0.302 263 I C -0.252 176.019 176.117 0.256 0.000 1.101 263 I CA -1.224 60.228 61.300 0.253 0.000 1.031 263 I CB 2.013 40.164 38.000 0.252 0.000 1.231 263 I HN -0.287 nan 8.210 nan 0.000 0.427 264 D N 3.770 124.296 120.400 0.210 0.000 2.506 264 D HA 0.502 5.142 4.640 -0.000 0.000 0.272 264 D C 1.089 177.529 176.300 0.234 0.000 1.214 264 D CA -0.258 53.883 54.000 0.235 0.000 1.067 264 D CB 0.896 41.782 40.800 0.145 0.000 1.117 264 D HN 0.673 nan 8.370 nan 0.000 0.578 265 A N -0.353 122.604 122.820 0.229 0.000 1.930 265 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 265 A C 2.147 179.712 177.584 -0.031 0.000 1.175 265 A CA 2.203 54.263 52.037 0.038 0.000 0.627 265 A CB -1.389 17.667 19.000 0.094 0.000 0.815 265 A HN 0.650 nan 8.150 nan 0.000 0.443 266 A N -0.218 122.616 122.820 0.024 0.000 1.902 266 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 266 A C 2.135 179.728 177.584 0.015 0.000 1.181 266 A CA 1.626 53.671 52.037 0.015 0.000 0.623 266 A CB -0.596 18.422 19.000 0.030 0.000 0.818 266 A HN 0.681 nan 8.150 nan 0.000 0.443 267 Q N -0.988 118.835 119.800 0.039 0.000 2.084 267 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 267 Q C 2.098 178.119 176.000 0.034 0.000 0.978 267 Q CA 1.387 57.224 55.803 0.057 0.000 0.844 267 Q CB -0.458 28.340 28.738 0.100 0.000 0.898 267 Q HN 0.557 nan 8.270 nan 0.000 0.426 268 L N 1.435 122.637 121.223 -0.034 0.000 2.046 268 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 268 L C 2.222 179.039 176.870 -0.087 0.000 1.077 268 L CA 1.914 56.688 54.840 -0.111 0.000 0.747 268 L CB -0.487 41.344 42.059 -0.381 0.000 0.896 268 L HN 0.196 nan 8.230 nan 0.000 0.432 269 E N -0.477 119.669 120.200 -0.090 0.000 2.085 269 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 269 E C 2.246 178.840 176.600 -0.010 0.000 0.994 269 E CA 1.539 57.904 56.400 -0.058 0.000 0.801 269 E CB -0.143 29.527 29.700 -0.050 0.000 0.743 269 E HN 0.511 nan 8.360 nan 0.000 0.453 270 K N 0.273 120.680 120.400 0.011 0.000 2.148 270 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 270 K C 2.107 178.743 176.600 0.060 0.000 1.050 270 K CA 0.819 57.127 56.287 0.034 0.000 0.942 270 K CB -0.003 32.521 32.500 0.039 0.000 0.724 270 K HN 0.190 nan 8.250 nan 0.000 0.446 271 L N 0.362 121.632 121.223 0.079 0.000 2.141 271 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 271 L C 2.564 179.508 176.870 0.123 0.000 1.094 271 L CA 0.986 55.906 54.840 0.133 0.000 0.763 271 L CB -0.442 41.730 42.059 0.188 0.000 0.908 271 L HN 0.237 nan 8.230 nan 0.000 0.437 272 A N 0.157 123.020 122.820 0.071 0.000 1.930 272 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 272 A C 2.565 180.192 177.584 0.072 0.000 1.175 272 A CA 1.398 53.476 52.037 0.069 0.000 0.627 272 A CB -0.561 18.443 19.000 0.006 0.000 0.815 272 A HN 0.367 nan 8.150 nan 0.000 0.443 273 A N 0.969 123.821 122.820 0.053 0.000 1.863 273 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 273 A C 0.402 178.018 177.584 0.054 0.000 1.233 273 A CA 2.141 54.205 52.037 0.045 0.000 0.655 273 A CB -1.961 17.061 19.000 0.036 0.000 0.839 273 A HN 0.492 nan 8.150 nan 0.000 0.454 274 P HA -0.071 nan 4.420 nan 0.000 0.225 274 P C 0.828 178.169 177.300 0.068 0.000 1.148 274 P CA 0.965 64.100 63.100 0.057 0.000 0.779 274 P CB -0.125 31.610 31.700 0.059 0.000 0.780 275 L N -1.538 119.742 121.223 0.095 0.000 2.667 275 L HA 0.304 4.644 4.340 -0.000 0.000 0.232 275 L C 2.309 179.245 176.870 0.109 0.000 1.138 275 L CA 0.040 54.951 54.840 0.119 0.000 0.921 275 L CB -0.471 41.710 42.059 0.203 0.000 1.180 275 L HN -0.159 nan 8.230 nan 0.000 0.487 276 A N 0.041 122.908 122.820 0.078 0.000 2.070 276 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 276 A C 2.029 179.645 177.584 0.054 0.000 1.159 276 A CA 1.307 53.380 52.037 0.060 0.000 0.656 276 A CB -0.133 18.891 19.000 0.041 0.000 0.800 276 A HN 0.149 nan 8.150 nan 0.000 0.453 277 K N 0.235 120.666 120.400 0.052 0.000 2.458 277 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 277 K C -0.103 176.524 176.600 0.045 0.000 1.024 277 K CA 0.382 56.694 56.287 0.041 0.000 1.108 277 K CB -0.370 32.149 32.500 0.031 0.000 0.846 277 K HN 0.855 nan 8.250 nan 0.000 0.518 278 N N -3.044 115.695 118.700 0.065 0.000 2.831 278 N HA 0.196 4.936 4.740 -0.000 0.000 0.276 278 N C 1.052 176.619 175.510 0.095 0.000 1.416 278 N CA -0.385 52.706 53.050 0.069 0.000 0.799 278 N CB 0.223 38.748 38.487 0.063 0.000 1.554 278 N HN -0.187 nan 8.380 nan 0.000 0.541 279 G N -0.993 107.862 108.800 0.092 0.000 2.432 279 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 279 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 279 G C 0.881 175.867 174.900 0.143 0.000 1.135 279 G CA 0.665 45.823 45.100 0.097 0.000 0.767 279 G HN 0.574 nan 8.290 nan 0.000 0.550 280 Y N 1.525 121.857 120.300 0.053 0.000 2.114 280 Y HA -0.029 4.520 4.550 -0.000 0.000 0.284 280 Y C 2.881 178.861 175.900 0.133 0.000 1.143 280 Y CA 1.828 59.981 58.100 0.088 0.000 1.135 280 Y CB -0.377 38.120 38.460 0.062 0.000 0.980 280 Y HN 0.152 nan 8.280 nan 0.000 0.499 281 G N -0.782 108.193 108.800 0.291 0.000 2.418 281 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 281 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 281 G C 1.381 176.336 174.900 0.093 0.000 1.158 281 G CA 0.958 46.166 45.100 0.181 0.000 0.771 281 G HN 0.478 nan 8.290 nan 0.000 0.545 282 Q N -0.987 118.868 119.800 0.093 0.000 2.135 282 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 282 Q C 2.191 178.220 176.000 0.049 0.000 0.981 282 Q CA 1.435 57.273 55.803 0.058 0.000 0.856 282 Q CB -0.338 28.438 28.738 0.063 0.000 0.902 282 Q HN 0.651 nan 8.270 nan 0.000 0.425 283 Y N 1.237 121.497 120.300 -0.067 0.000 2.145 283 Y HA -0.216 4.333 4.550 -0.000 0.000 0.286 283 Y C 1.735 177.554 175.900 -0.136 0.000 1.145 283 Y CA 1.386 59.416 58.100 -0.116 0.000 1.148 283 Y CB -0.221 38.124 38.460 -0.192 0.000 0.981 283 Y HN 0.003 nan 8.280 nan 0.000 0.507 284 L N 0.189 121.297 121.223 -0.192 0.000 2.012 284 L HA -0.285 4.054 4.340 -0.000 0.000 0.210 284 L C 2.467 179.184 176.870 -0.256 0.000 1.073 284 L CA 1.926 56.605 54.840 -0.268 0.000 0.748 284 L CB -0.699 41.296 42.059 -0.106 0.000 0.891 284 L HN 0.198 nan 8.230 nan 0.000 0.431 285 K N -0.028 120.281 120.400 -0.151 0.000 2.063 285 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 285 K C 2.226 178.733 176.600 -0.156 0.000 1.048 285 K CA 1.517 57.728 56.287 -0.128 0.000 0.928 285 K CB -0.253 32.209 32.500 -0.064 0.000 0.713 285 K HN 0.220 nan 8.250 nan 0.000 0.442 286 R N 1.451 121.846 120.500 -0.174 0.000 2.120 286 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 286 R C 2.068 178.243 176.300 -0.207 0.000 1.123 286 R CA 0.874 56.875 56.100 -0.165 0.000 0.975 286 R CB -0.187 30.028 30.300 -0.141 0.000 0.866 286 R HN 0.122 nan 8.270 nan 0.000 0.446 287 L N 0.744 121.777 121.223 -0.317 0.000 2.450 287 L HA -0.134 4.205 4.340 -0.000 0.000 0.224 287 L C 1.916 178.693 176.870 -0.156 0.000 1.149 287 L CA 0.651 55.330 54.840 -0.268 0.000 0.816 287 L CB -0.215 41.630 42.059 -0.357 0.000 0.932 287 L HN 0.300 nan 8.230 nan 0.000 0.449 288 L N -0.714 120.394 121.223 -0.192 0.000 2.240 288 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 288 L C 2.004 178.843 176.870 -0.051 0.000 1.106 288 L CA 1.363 56.122 54.840 -0.135 0.000 0.793 288 L CB -0.369 41.596 42.059 -0.157 0.000 0.927 288 L HN 0.360 nan 8.230 nan 0.000 0.446 289 T N -4.565 109.949 114.554 -0.067 0.000 3.182 289 T HA 0.208 4.558 4.350 -0.000 0.000 0.277 289 T C 0.188 174.857 174.700 -0.051 0.000 1.013 289 T CA -0.370 61.702 62.100 -0.047 0.000 0.900 289 T CB 0.278 69.119 68.868 -0.045 0.000 1.098 289 T HN 0.141 nan 8.240 nan 0.000 0.543 290 E N 0.991 121.151 120.200 -0.066 0.000 2.292 290 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 290 E C -1.261 175.271 176.600 -0.113 0.000 0.881 290 E CA -0.542 55.808 56.400 -0.083 0.000 0.754 290 E CB 1.893 31.539 29.700 -0.090 0.000 1.201 290 E HN 0.063 nan 8.360 nan 0.000 0.425 291 T N 2.690 117.147 114.554 -0.163 0.000 2.749 291 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 291 T C -0.552 173.888 174.700 -0.433 0.000 0.936 291 T CA -0.283 61.644 62.100 -0.289 0.000 1.060 291 T CB 0.664 69.333 68.868 -0.331 0.000 0.904 291 T HN 0.161 nan 8.240 nan 0.000 0.500 292 V N 5.311 124.999 119.914 -0.376 0.000 2.409 292 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 292 V C -0.606 175.309 176.094 -0.299 0.000 1.020 292 V CA -1.033 61.087 62.300 -0.301 0.000 0.848 292 V CB 0.690 32.446 31.823 -0.111 0.000 0.990 292 V HN 0.814 nan 8.190 nan 0.000 0.430 293 Y N 0.000 120.309 120.300 0.015 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 293 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758