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 2c74_1_B DATA FIRST_RESID 2 DATA SEQUENCE GDREQLLQRA RLAEQAERYD DMASAMKAVT ELNEPLSNED RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VISSIEQKTM ADGNEKKLEK VKAYREKIEK ELETVCNDVL DATA SEQUENCE SLLDKFLIKN CNDFQYESKV FYLKMKGDYY RYLAEVASGE KKNSVVEASE DATA SEQUENCE AAYKEAFEIS KEQMQPTHPI RLGLALNFSV FYYEIQNAPE QACLLAKQAF DATA SEQUENCE DDAIAELDTL NEDSYKDSTL IMQLLRDNLT LWTS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 2 G C 0.000 174.894 174.900 -0.011 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 D N 0.937 121.330 120.400 -0.012 0.000 2.172 3 D HA -0.205 4.430 4.640 -0.008 0.000 0.196 3 D C 2.230 178.519 176.300 -0.018 0.000 0.999 3 D CA 2.349 56.340 54.000 -0.015 0.000 0.856 3 D CB -0.409 40.380 40.800 -0.017 0.000 0.934 3 D HN 0.542 nan 8.370 nan 0.000 0.453 4 R N -0.115 120.374 120.500 -0.019 0.000 2.066 4 R HA -0.124 4.211 4.340 -0.008 0.000 0.232 4 R C 2.371 178.662 176.300 -0.016 0.000 1.131 4 R CA 1.862 57.950 56.100 -0.021 0.000 0.955 4 R CB -0.141 30.146 30.300 -0.021 0.000 0.851 4 R HN 0.376 nan 8.270 nan 0.000 0.432 5 E N 0.555 120.748 120.200 -0.012 0.000 2.152 5 E HA -0.203 4.142 4.350 -0.008 0.000 0.192 5 E C 1.864 178.458 176.600 -0.009 0.000 0.983 5 E CA 1.292 57.686 56.400 -0.009 0.000 0.818 5 E CB -0.061 29.634 29.700 -0.008 0.000 0.758 5 E HN 0.346 nan 8.360 nan 0.000 0.467 6 Q N 0.028 119.822 119.800 -0.011 0.000 2.050 6 Q HA -0.081 4.254 4.340 -0.008 0.000 0.202 6 Q C 2.043 178.036 176.000 -0.012 0.000 0.980 6 Q CA 1.854 57.650 55.803 -0.011 0.000 0.840 6 Q CB -0.265 28.466 28.738 -0.011 0.000 0.898 6 Q HN 0.435 nan 8.270 nan 0.000 0.424 7 L N -0.606 120.609 121.223 -0.014 0.000 2.072 7 L HA -0.118 4.217 4.340 -0.008 0.000 0.205 7 L C 2.290 179.154 176.870 -0.010 0.000 1.079 7 L CA 0.735 55.567 54.840 -0.014 0.000 0.752 7 L CB -0.436 41.612 42.059 -0.019 0.000 0.906 7 L HN 0.227 nan 8.230 nan 0.000 0.436 8 L N -0.576 120.643 121.223 -0.008 0.000 2.083 8 L HA -0.228 4.107 4.340 -0.008 0.000 0.209 8 L C 2.723 179.592 176.870 -0.002 0.000 1.083 8 L CA 0.992 55.831 54.840 -0.002 0.000 0.752 8 L CB -0.452 41.605 42.059 -0.002 0.000 0.899 8 L HN 0.285 nan 8.230 nan 0.000 0.433 9 Q N 0.532 120.329 119.800 -0.005 0.000 2.050 9 Q HA -0.257 4.078 4.340 -0.008 0.000 0.202 9 Q C 2.231 178.226 176.000 -0.008 0.000 0.980 9 Q CA 1.779 57.579 55.803 -0.006 0.000 0.840 9 Q CB -0.167 28.567 28.738 -0.007 0.000 0.898 9 Q HN 0.147 nan 8.270 nan 0.000 0.424 10 R N 0.041 120.535 120.500 -0.011 0.000 2.083 10 R HA -0.067 4.268 4.340 -0.008 0.000 0.237 10 R C 2.045 178.335 176.300 -0.016 0.000 1.137 10 R CA 1.883 57.974 56.100 -0.015 0.000 0.951 10 R CB -1.061 29.229 30.300 -0.016 0.000 0.851 10 R HN 0.354 nan 8.270 nan 0.000 0.434 11 A N 0.430 123.245 122.820 -0.008 0.000 1.908 11 A HA -0.197 4.118 4.320 -0.008 0.000 0.218 11 A C 2.244 179.830 177.584 0.003 0.000 1.181 11 A CA 1.849 53.886 52.037 -0.001 0.000 0.627 11 A CB -0.507 18.500 19.000 0.012 0.000 0.818 11 A HN 0.408 nan 8.150 nan 0.000 0.445 12 R N -0.670 119.832 120.500 0.003 0.000 2.075 12 R HA 0.006 4.341 4.340 -0.008 0.000 0.232 12 R C 2.100 178.394 176.300 -0.009 0.000 1.126 12 R CA 1.352 57.456 56.100 0.006 0.000 0.963 12 R CB -0.476 29.828 30.300 0.007 0.000 0.858 12 R HN 0.533 nan 8.270 nan 0.000 0.435 13 L N 0.046 121.258 121.223 -0.018 0.000 2.042 13 L HA -0.177 4.158 4.340 -0.008 0.000 0.210 13 L C 2.661 179.498 176.870 -0.055 0.000 1.076 13 L CA 1.353 56.175 54.840 -0.030 0.000 0.749 13 L CB -0.646 41.397 42.059 -0.027 0.000 0.893 13 L HN 0.259 nan 8.230 nan 0.000 0.432 14 A N -0.290 122.492 122.820 -0.062 0.000 1.933 14 A HA -0.252 4.063 4.320 -0.008 0.000 0.218 14 A C 2.273 179.753 177.584 -0.174 0.000 1.175 14 A CA 1.787 53.759 52.037 -0.109 0.000 0.628 14 A CB -0.493 18.455 19.000 -0.088 0.000 0.814 14 A HN 0.489 nan 8.150 nan 0.000 0.444 15 E N -0.188 119.958 120.200 -0.090 0.000 2.051 15 E HA -0.242 4.103 4.350 -0.008 0.000 0.192 15 E C 2.128 178.677 176.600 -0.085 0.000 0.991 15 E CA 1.398 57.762 56.400 -0.060 0.000 0.799 15 E CB -0.152 29.584 29.700 0.059 0.000 0.748 15 E HN 0.732 nan 8.360 nan 0.000 0.449 16 Q N -0.443 119.323 119.800 -0.056 0.000 2.167 16 Q HA -0.103 4.232 4.340 -0.008 0.000 0.202 16 Q C 1.950 177.903 176.000 -0.078 0.000 0.970 16 Q CA 1.226 57.002 55.803 -0.044 0.000 0.855 16 Q CB -0.047 28.674 28.738 -0.028 0.000 0.911 16 Q HN 0.282 nan 8.270 nan 0.000 0.438 17 A N 0.807 123.557 122.820 -0.118 0.000 2.238 17 A HA -0.015 4.300 4.320 -0.008 0.000 0.208 17 A C 0.213 177.676 177.584 -0.202 0.000 1.177 17 A CA 0.078 52.038 52.037 -0.128 0.000 0.804 17 A CB -0.092 18.841 19.000 -0.112 0.000 0.823 17 A HN 0.406 nan 8.150 nan 0.000 0.482 18 E N -1.000 118.995 120.200 -0.341 0.000 2.297 18 E HA -0.201 4.144 4.350 -0.008 0.000 0.228 18 E C -0.452 175.785 176.600 -0.604 0.000 1.213 18 E CA 0.429 56.468 56.400 -0.602 0.000 0.712 18 E CB -1.198 28.368 29.700 -0.223 0.000 1.202 18 E HN 0.669 nan 8.360 nan 0.000 0.376 19 R N 0.650 120.809 120.500 -0.568 0.000 2.505 19 R HA 0.188 4.523 4.340 -0.008 0.000 0.284 19 R C -0.042 176.090 176.300 -0.280 0.000 1.324 19 R CA -0.343 55.570 56.100 -0.311 0.000 1.432 19 R CB 0.348 30.544 30.300 -0.174 0.000 1.107 19 R HN 0.153 nan 8.270 nan 0.000 0.587 20 Y N 0.271 120.552 120.300 -0.032 0.000 2.457 20 Y HA -0.099 4.445 4.550 -0.010 0.000 0.292 20 Y C 1.669 177.513 175.900 -0.094 0.000 1.125 20 Y CA 0.736 58.803 58.100 -0.054 0.000 1.254 20 Y CB 0.210 38.646 38.460 -0.040 0.000 1.012 20 Y HN 0.391 nan 8.280 nan 0.000 0.555 21 D N 0.214 120.644 120.400 0.049 0.000 2.144 21 D HA -0.158 4.477 4.640 -0.008 0.000 0.200 21 D C 1.111 177.385 176.300 -0.042 0.000 0.978 21 D CA 1.502 55.493 54.000 -0.015 0.000 0.833 21 D CB -0.090 40.710 40.800 0.001 0.000 0.961 21 D HN 0.389 nan 8.370 nan 0.000 0.470 22 D N 0.404 120.780 120.400 -0.040 0.000 2.149 22 D HA -0.081 4.554 4.640 -0.008 0.000 0.201 22 D C 2.015 178.287 176.300 -0.046 0.000 0.972 22 D CA 0.337 54.311 54.000 -0.044 0.000 0.835 22 D CB -0.250 40.520 40.800 -0.050 0.000 0.966 22 D HN 0.156 nan 8.370 nan 0.000 0.476 23 M N 0.300 119.876 119.600 -0.041 0.000 2.117 23 M HA -0.145 4.330 4.480 -0.008 0.000 0.262 23 M C 1.943 178.207 176.300 -0.061 0.000 1.065 23 M CA 1.478 56.766 55.300 -0.020 0.000 1.114 23 M CB 0.102 32.731 32.600 0.049 0.000 1.361 23 M HN 0.032 nan 8.290 nan 0.000 0.408 24 A N -0.176 122.553 122.820 -0.152 0.000 1.930 24 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 24 A C 2.101 179.588 177.584 -0.162 0.000 1.175 24 A CA 1.973 53.796 52.037 -0.356 0.000 0.627 24 A CB -0.882 17.694 19.000 -0.708 0.000 0.815 24 A HN 0.668 nan 8.150 nan 0.000 0.443 25 S N 0.711 116.358 115.700 -0.088 0.000 2.382 25 S HA -0.006 4.459 4.470 -0.008 0.000 0.228 25 S C 2.113 176.705 174.600 -0.014 0.000 1.027 25 S CA 1.161 59.345 58.200 -0.027 0.000 0.991 25 S CB -0.603 62.584 63.200 -0.021 0.000 0.823 25 S HN 0.794 nan 8.310 nan 0.000 0.469 26 A N 2.342 125.149 122.820 -0.022 0.000 1.873 26 A HA 0.067 4.382 4.320 -0.008 0.000 0.215 26 A C 2.226 179.808 177.584 -0.004 0.000 1.186 26 A CA 1.496 53.524 52.037 -0.014 0.000 0.616 26 A CB -0.569 18.423 19.000 -0.015 0.000 0.823 26 A HN 0.391 nan 8.150 nan 0.000 0.442 27 M N -0.253 119.356 119.600 0.014 0.000 2.229 27 M HA -0.049 4.426 4.480 -0.008 0.000 0.264 27 M C 1.962 178.294 176.300 0.053 0.000 1.063 27 M CA 1.538 56.865 55.300 0.046 0.000 1.114 27 M CB -1.183 31.474 32.600 0.094 0.000 1.387 27 M HN 0.558 nan 8.290 nan 0.000 0.420 28 K N 0.505 120.955 120.400 0.083 0.000 2.032 28 K HA -0.116 4.199 4.320 -0.008 0.000 0.209 28 K C 1.974 178.548 176.600 -0.043 0.000 1.048 28 K CA 1.679 58.002 56.287 0.061 0.000 0.927 28 K CB -0.012 32.554 32.500 0.110 0.000 0.712 28 K HN 0.225 nan 8.250 nan 0.000 0.441 29 A N 0.558 123.357 122.820 -0.036 0.000 1.930 29 A HA -0.087 4.228 4.320 -0.008 0.000 0.217 29 A C 2.236 179.758 177.584 -0.103 0.000 1.175 29 A CA 1.450 53.446 52.037 -0.067 0.000 0.627 29 A CB -0.592 18.384 19.000 -0.039 0.000 0.815 29 A HN 0.181 nan 8.150 nan 0.000 0.443 30 V N -0.277 119.591 119.914 -0.078 0.000 2.287 30 V HA -0.262 3.853 4.120 -0.008 0.000 0.248 30 V C 2.774 178.776 176.094 -0.154 0.000 1.053 30 V CA 2.597 64.845 62.300 -0.086 0.000 1.027 30 V CB -1.180 30.617 31.823 -0.043 0.000 0.646 30 V HN 0.608 nan 8.190 nan 0.000 0.447 31 T N -0.622 113.823 114.554 -0.182 0.000 2.746 31 T HA -0.201 4.144 4.350 -0.008 0.000 0.267 31 T C 1.713 176.006 174.700 -0.677 0.000 1.039 31 T CA 1.540 63.455 62.100 -0.308 0.000 1.142 31 T CB -0.287 68.441 68.868 -0.233 0.000 0.866 31 T HN 0.578 nan 8.240 nan 0.000 0.444 32 E N 0.649 120.449 120.200 -0.667 0.000 2.463 32 E HA 0.005 4.350 4.350 -0.008 0.000 0.201 32 E C 1.687 177.961 176.600 -0.544 0.000 1.045 32 E CA 0.279 56.135 56.400 -0.906 0.000 0.872 32 E CB -0.288 29.184 29.700 -0.381 0.000 0.797 32 E HN 0.469 nan 8.360 nan 0.000 0.538 33 L N 0.419 121.435 121.223 -0.344 0.000 2.549 33 L HA -0.085 4.250 4.340 -0.008 0.000 0.229 33 L C 0.814 177.606 176.870 -0.131 0.000 1.158 33 L CA 0.169 54.905 54.840 -0.173 0.000 0.842 33 L CB -0.407 41.584 42.059 -0.113 0.000 0.952 33 L HN 0.225 nan 8.230 nan 0.000 0.452 34 N N -0.302 118.265 118.700 -0.221 0.000 2.782 34 N HA -0.181 4.554 4.740 -0.008 0.000 0.251 34 N C -0.351 175.178 175.510 0.032 0.000 1.101 34 N CA 1.021 54.092 53.050 0.036 0.000 0.764 34 N CB -0.770 37.836 38.487 0.197 0.000 1.122 34 N HN 0.301 nan 8.380 nan 0.000 0.561 35 E N -0.463 119.721 120.200 -0.026 0.000 2.263 35 E HA 0.605 4.950 4.350 -0.008 0.000 0.264 35 E C -2.248 174.347 176.600 -0.009 0.000 0.923 35 E CA -1.085 55.310 56.400 -0.008 0.000 0.802 35 E CB 1.614 31.305 29.700 -0.015 0.000 1.228 35 E HN 0.315 nan 8.360 nan 0.000 0.417 36 P HA 0.291 nan 4.420 nan 0.000 0.274 36 P C -0.596 176.718 177.300 0.025 0.000 1.231 36 P CA -0.213 62.903 63.100 0.027 0.000 0.790 36 P CB 0.553 32.274 31.700 0.036 0.000 0.951 37 L N 1.108 122.364 121.223 0.055 0.000 2.343 37 L HA 0.320 4.655 4.340 -0.008 0.000 0.275 37 L C 1.288 178.169 176.870 0.019 0.000 1.056 37 L CA -0.740 54.125 54.840 0.042 0.000 0.804 37 L CB 1.313 43.419 42.059 0.079 0.000 1.203 37 L HN 0.483 nan 8.230 nan 0.000 0.440 38 S N 0.681 116.377 115.700 -0.007 0.000 2.624 38 S HA 0.148 4.613 4.470 -0.008 0.000 0.263 38 S C 0.773 175.329 174.600 -0.074 0.000 1.287 38 S CA -0.596 57.586 58.200 -0.029 0.000 0.990 38 S CB 0.709 63.897 63.200 -0.020 0.000 0.950 38 S HN 0.651 nan 8.310 nan 0.000 0.561 39 N N 1.652 120.297 118.700 -0.092 0.000 2.060 39 N HA -0.104 4.631 4.740 -0.008 0.000 0.195 39 N C 2.111 177.559 175.510 -0.104 0.000 1.028 39 N CA 2.068 55.035 53.050 -0.139 0.000 0.861 39 N CB -1.078 37.360 38.487 -0.082 0.000 1.029 39 N HN 0.901 nan 8.380 nan 0.000 0.428 40 E N 1.478 121.648 120.200 -0.049 0.000 2.051 40 E HA -0.194 4.151 4.350 -0.008 0.000 0.192 40 E C 1.602 178.195 176.600 -0.010 0.000 0.991 40 E CA 1.673 58.062 56.400 -0.019 0.000 0.799 40 E CB -0.912 28.784 29.700 -0.006 0.000 0.748 40 E HN 0.359 nan 8.360 nan 0.000 0.449 41 D N -0.339 120.053 120.400 -0.013 0.000 2.097 41 D HA -0.135 4.500 4.640 -0.008 0.000 0.195 41 D C 2.054 178.366 176.300 0.019 0.000 0.989 41 D CA 1.385 55.390 54.000 0.008 0.000 0.827 41 D CB -0.381 40.423 40.800 0.007 0.000 0.966 41 D HN 0.422 nan 8.370 nan 0.000 0.456 42 R N 0.675 121.156 120.500 -0.033 0.000 2.091 42 R HA -0.129 4.206 4.340 -0.008 0.000 0.238 42 R C 1.615 177.913 176.300 -0.003 0.000 1.136 42 R CA 1.238 57.295 56.100 -0.072 0.000 0.959 42 R CB 0.034 30.100 30.300 -0.390 0.000 0.856 42 R HN 0.105 nan 8.270 nan 0.000 0.437 43 N N 0.584 119.276 118.700 -0.013 0.000 2.270 43 N HA -0.112 4.623 4.740 -0.008 0.000 0.181 43 N C 1.837 177.429 175.510 0.138 0.000 1.016 43 N CA 0.907 54.021 53.050 0.108 0.000 0.870 43 N CB -0.117 38.415 38.487 0.075 0.000 0.979 43 N HN 0.282 nan 8.380 nan 0.000 0.431 44 L N 0.251 121.535 121.223 0.102 0.000 2.056 44 L HA -0.119 4.215 4.340 -0.008 0.000 0.207 44 L C 2.267 179.225 176.870 0.146 0.000 1.078 44 L CA 0.579 55.484 54.840 0.109 0.000 0.749 44 L CB -0.444 41.660 42.059 0.075 0.000 0.901 44 L HN 0.116 nan 8.230 nan 0.000 0.433 45 L N -0.504 120.823 121.223 0.173 0.000 2.012 45 L HA -0.233 4.102 4.340 -0.008 0.000 0.210 45 L C 2.752 179.819 176.870 0.330 0.000 1.073 45 L CA 2.194 57.184 54.840 0.250 0.000 0.748 45 L CB -0.643 41.563 42.059 0.245 0.000 0.891 45 L HN 0.218 nan 8.230 nan 0.000 0.431 46 S N -1.582 114.314 115.700 0.325 0.000 2.368 46 S HA -0.126 4.339 4.470 -0.008 0.000 0.224 46 S C 1.956 176.715 174.600 0.265 0.000 1.029 46 S CA 1.381 59.789 58.200 0.347 0.000 0.988 46 S CB -0.431 63.032 63.200 0.438 0.000 0.838 46 S HN 0.300 nan 8.310 nan 0.000 0.462 47 V N 2.187 122.220 119.914 0.198 0.000 2.358 47 V HA -0.088 4.026 4.120 -0.008 0.000 0.246 47 V C 2.946 179.077 176.094 0.062 0.000 1.047 47 V CA 1.697 64.066 62.300 0.115 0.000 1.035 47 V CB -1.393 30.498 31.823 0.114 0.000 0.658 47 V HN 0.625 nan 8.190 nan 0.000 0.452 48 A N -0.896 121.987 122.820 0.105 0.000 1.865 48 A HA -0.247 4.068 4.320 -0.008 0.000 0.217 48 A C 2.070 179.616 177.584 -0.064 0.000 1.191 48 A CA 2.104 54.160 52.037 0.031 0.000 0.623 48 A CB -0.835 18.146 19.000 -0.033 0.000 0.826 48 A HN 0.566 nan 8.150 nan 0.000 0.444 49 Y N -0.123 120.233 120.300 0.094 0.000 2.314 49 Y HA -0.109 4.435 4.550 -0.010 0.000 0.293 49 Y C 2.376 178.389 175.900 0.189 0.000 1.129 49 Y CA 1.605 59.780 58.100 0.125 0.000 1.201 49 Y CB -0.138 38.361 38.460 0.067 0.000 0.999 49 Y HN 0.326 nan 8.280 nan 0.000 0.541 50 K N 0.552 121.126 120.400 0.291 0.000 2.020 50 K HA -0.233 4.082 4.320 -0.008 0.000 0.212 50 K C 1.671 178.260 176.600 -0.018 0.000 1.050 50 K CA 1.936 58.315 56.287 0.154 0.000 0.929 50 K CB -0.247 32.306 32.500 0.089 0.000 0.714 50 K HN 0.359 nan 8.250 nan 0.000 0.443 51 N N 0.334 118.934 118.700 -0.167 0.000 2.188 51 N HA -0.129 4.606 4.740 -0.008 0.000 0.184 51 N C 1.928 177.340 175.510 -0.162 0.000 1.018 51 N CA 1.196 54.037 53.050 -0.349 0.000 0.858 51 N CB -0.058 37.792 38.487 -1.062 0.000 0.989 51 N HN 0.040 nan 8.380 nan 0.000 0.426 52 V N 1.099 120.976 119.914 -0.061 0.000 2.237 52 V HA -0.153 3.962 4.120 -0.008 0.000 0.245 52 V C 2.396 178.510 176.094 0.034 0.000 1.046 52 V CA 1.287 63.597 62.300 0.017 0.000 1.007 52 V CB -0.561 31.275 31.823 0.021 0.000 0.638 52 V HN 0.093 nan 8.190 nan 0.000 0.445 53 V N 0.649 120.609 119.914 0.077 0.000 2.515 53 V HA -0.103 4.012 4.120 -0.008 0.000 0.250 53 V C 2.423 178.463 176.094 -0.090 0.000 1.058 53 V CA 2.099 64.423 62.300 0.039 0.000 1.064 53 V CB -0.554 31.359 31.823 0.150 0.000 0.675 53 V HN 0.595 nan 8.190 nan 0.000 0.461 54 G N -0.547 108.186 108.800 -0.112 0.000 2.440 54 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.218 54 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.218 54 G C 1.754 176.613 174.900 -0.067 0.000 1.154 54 G CA 1.032 46.052 45.100 -0.134 0.000 0.767 54 G HN 0.700 nan 8.290 nan 0.000 0.552 55 A N 0.649 123.450 122.820 -0.032 0.000 1.930 55 A HA 0.003 4.318 4.320 -0.008 0.000 0.217 55 A C 2.519 180.116 177.584 0.021 0.000 1.175 55 A CA 1.547 53.589 52.037 0.007 0.000 0.627 55 A CB -0.268 18.750 19.000 0.031 0.000 0.815 55 A HN 0.226 nan 8.150 nan 0.000 0.443 56 R N -0.029 120.481 120.500 0.016 0.000 2.081 56 R HA -0.068 4.267 4.340 -0.008 0.000 0.235 56 R C 2.163 178.502 176.300 0.064 0.000 1.131 56 R CA 1.645 57.766 56.100 0.035 0.000 0.960 56 R CB -0.734 29.580 30.300 0.024 0.000 0.856 56 R HN 0.595 nan 8.270 nan 0.000 0.436 57 R N 0.234 120.736 120.500 0.004 0.000 2.075 57 R HA -0.043 4.292 4.340 -0.008 0.000 0.232 57 R C 2.472 178.845 176.300 0.121 0.000 1.126 57 R CA 1.539 57.658 56.100 0.031 0.000 0.963 57 R CB -0.449 29.780 30.300 -0.119 0.000 0.858 57 R HN 0.190 nan 8.270 nan 0.000 0.435 58 S N 0.156 115.889 115.700 0.056 0.000 2.370 58 S HA -0.157 4.308 4.470 -0.008 0.000 0.226 58 S C 1.947 176.599 174.600 0.086 0.000 1.033 58 S CA 1.847 60.086 58.200 0.064 0.000 1.011 58 S CB -0.126 63.093 63.200 0.032 0.000 0.852 58 S HN 0.254 nan 8.310 nan 0.000 0.457 59 S N -0.021 115.732 115.700 0.089 0.000 2.355 59 S HA -0.065 4.400 4.470 -0.008 0.000 0.222 59 S C 1.186 175.840 174.600 0.091 0.000 1.031 59 S CA 1.153 59.399 58.200 0.077 0.000 0.993 59 S CB -0.677 62.557 63.200 0.056 0.000 0.859 59 S HN 0.804 nan 8.310 nan 0.000 0.453 60 W N 2.818 124.095 121.300 -0.038 0.000 2.317 60 W HA -0.182 4.499 4.660 0.035 0.000 0.318 60 W C 2.353 178.865 176.519 -0.011 0.000 1.227 60 W CA 1.598 58.922 57.345 -0.035 0.000 1.269 60 W CB -0.320 29.120 29.460 -0.032 0.000 1.155 60 W HN 0.127 nan 8.180 nan 0.000 0.484 61 R N -0.491 120.145 120.500 0.228 0.000 2.103 61 R HA -0.210 4.125 4.340 -0.008 0.000 0.242 61 R C 1.935 178.178 176.300 -0.096 0.000 1.142 61 R CA 2.188 58.324 56.100 0.059 0.000 0.960 61 R CB -1.060 29.341 30.300 0.169 0.000 0.858 61 R HN 0.211 nan 8.270 nan 0.000 0.439 62 V N 1.064 120.952 119.914 -0.045 0.000 2.427 62 V HA -0.202 3.913 4.120 -0.008 0.000 0.248 62 V C 2.194 178.236 176.094 -0.086 0.000 1.051 62 V CA 1.315 63.589 62.300 -0.043 0.000 1.048 62 V CB -0.304 31.521 31.823 0.003 0.000 0.666 62 V HN 0.249 nan 8.190 nan 0.000 0.456 63 I N -0.180 120.313 120.570 -0.129 0.000 2.406 63 I HA -0.103 4.062 4.170 -0.008 0.000 0.249 63 I C 2.657 178.624 176.117 -0.250 0.000 1.122 63 I CA 1.515 62.736 61.300 -0.131 0.000 1.431 63 I CB -1.351 36.591 38.000 -0.096 0.000 1.087 63 I HN 0.344 nan 8.210 nan 0.000 0.424 64 S N 0.450 115.859 115.700 -0.484 0.000 2.359 64 S HA -0.220 4.245 4.470 -0.008 0.000 0.224 64 S C 2.401 176.822 174.600 -0.299 0.000 1.035 64 S CA 2.225 60.078 58.200 -0.578 0.000 1.018 64 S CB -0.277 62.262 63.200 -1.102 0.000 0.876 64 S HN 0.464 nan 8.310 nan 0.000 0.448 65 S N 0.512 116.077 115.700 -0.224 0.000 2.370 65 S HA -0.074 4.391 4.470 -0.008 0.000 0.226 65 S C 1.797 176.345 174.600 -0.086 0.000 1.033 65 S CA 1.561 59.691 58.200 -0.118 0.000 1.011 65 S CB -0.613 62.542 63.200 -0.075 0.000 0.852 65 S HN 0.606 nan 8.310 nan 0.000 0.457 66 I N 1.208 121.728 120.570 -0.084 0.000 2.179 66 I HA -0.143 4.022 4.170 -0.008 0.000 0.242 66 I C 2.689 178.772 176.117 -0.056 0.000 1.088 66 I CA 1.634 62.901 61.300 -0.055 0.000 1.357 66 I CB -0.461 37.517 38.000 -0.038 0.000 1.051 66 I HN 0.451 nan 8.210 nan 0.000 0.409 67 E N 0.609 120.761 120.200 -0.080 0.000 2.097 67 E HA -0.293 4.052 4.350 -0.008 0.000 0.196 67 E C 2.211 178.779 176.600 -0.054 0.000 1.000 67 E CA 1.424 57.783 56.400 -0.068 0.000 0.804 67 E CB 0.118 29.758 29.700 -0.100 0.000 0.740 67 E HN 0.430 nan 8.360 nan 0.000 0.454 68 Q N 0.432 120.193 119.800 -0.065 0.000 2.079 68 Q HA -0.173 4.162 4.340 -0.008 0.000 0.200 68 Q C 2.066 178.049 176.000 -0.029 0.000 0.974 68 Q CA 1.462 57.239 55.803 -0.043 0.000 0.840 68 Q CB -0.445 28.266 28.738 -0.044 0.000 0.898 68 Q HN 0.312 nan 8.270 nan 0.000 0.430 69 K N 0.368 120.750 120.400 -0.031 0.000 2.097 69 K HA -0.100 4.215 4.320 -0.008 0.000 0.206 69 K C 1.769 178.358 176.600 -0.018 0.000 1.049 69 K CA 1.591 57.865 56.287 -0.021 0.000 0.933 69 K CB 0.069 32.556 32.500 -0.021 0.000 0.717 69 K HN 0.080 nan 8.250 nan 0.000 0.442 70 T N 0.582 115.123 114.554 -0.021 0.000 2.896 70 T HA -0.081 4.264 4.350 -0.008 0.000 0.263 70 T C 2.267 176.960 174.700 -0.012 0.000 1.050 70 T CA 1.686 63.777 62.100 -0.016 0.000 1.140 70 T CB -0.261 68.597 68.868 -0.017 0.000 0.877 70 T HN 0.426 nan 8.240 nan 0.000 0.457 71 M N 1.496 121.088 119.600 -0.014 0.000 2.067 71 M HA 0.301 4.776 4.480 -0.008 0.000 0.260 71 M C 2.813 179.109 176.300 -0.007 0.000 1.069 71 M CA 2.313 57.607 55.300 -0.009 0.000 1.117 71 M CB -2.068 30.526 32.600 -0.009 0.000 1.334 71 M HN 0.467 nan 8.290 nan 0.000 0.407 72 A N 1.097 123.912 122.820 -0.008 0.000 1.927 72 A HA -0.106 4.209 4.320 -0.008 0.000 0.220 72 A C 1.999 179.579 177.584 -0.006 0.000 1.185 72 A CA 2.830 54.864 52.037 -0.006 0.000 0.639 72 A CB -2.037 16.959 19.000 -0.007 0.000 0.820 72 A HN 1.015 nan 8.150 nan 0.000 0.451 73 D N -2.158 118.238 120.400 -0.007 0.000 2.371 73 D HA 0.315 4.950 4.640 -0.008 0.000 0.221 73 D C 1.700 177.997 176.300 -0.005 0.000 0.986 73 D CA 1.225 55.222 54.000 -0.006 0.000 0.899 73 D CB -0.888 39.908 40.800 -0.007 0.000 0.902 73 D HN 1.697 nan 8.370 nan 0.000 0.530 74 G N 0.163 108.960 108.800 -0.004 0.000 2.176 74 G HA2 -0.227 3.727 3.960 -0.008 0.000 0.252 74 G HA3 -0.227 3.727 3.960 -0.008 0.000 0.252 74 G C 0.201 175.100 174.900 -0.003 0.000 1.024 74 G CA 0.289 45.387 45.100 -0.003 0.000 0.755 74 G HN 0.656 nan 8.290 nan 0.000 0.507 75 N N 0.676 119.373 118.700 -0.004 0.000 2.602 75 N HA 0.543 5.277 4.740 -0.008 0.000 0.238 75 N C 1.361 176.869 175.510 -0.003 0.000 1.084 75 N CA 1.066 54.113 53.050 -0.004 0.000 0.952 75 N CB 0.462 38.945 38.487 -0.006 0.000 1.244 75 N HN 0.617 nan 8.380 nan 0.000 0.512 76 E N 2.386 122.585 120.200 -0.002 0.000 2.028 76 E HA -0.198 4.147 4.350 -0.008 0.000 0.191 76 E C 2.025 178.625 176.600 0.001 0.000 0.988 76 E CA 2.012 58.412 56.400 0.000 0.000 0.799 76 E CB -1.041 28.660 29.700 0.001 0.000 0.755 76 E HN 0.649 nan 8.360 nan 0.000 0.447 77 K N 0.979 121.378 120.400 -0.001 0.000 2.032 77 K HA -0.108 4.207 4.320 -0.008 0.000 0.209 77 K C 2.223 178.822 176.600 -0.002 0.000 1.048 77 K CA 2.096 58.383 56.287 -0.001 0.000 0.927 77 K CB -0.674 31.825 32.500 -0.002 0.000 0.712 77 K HN 0.498 nan 8.250 nan 0.000 0.441 78 K N -0.325 120.073 120.400 -0.004 0.000 2.057 78 K HA -0.030 4.285 4.320 -0.008 0.000 0.206 78 K C 2.210 178.808 176.600 -0.003 0.000 1.050 78 K CA 1.218 57.501 56.287 -0.007 0.000 0.935 78 K CB -0.219 32.275 32.500 -0.010 0.000 0.715 78 K HN 0.212 nan 8.250 nan 0.000 0.439 79 L N 2.072 123.294 121.223 -0.002 0.000 2.079 79 L HA -0.210 4.125 4.340 -0.008 0.000 0.210 79 L C 2.261 179.135 176.870 0.007 0.000 1.081 79 L CA 2.401 57.241 54.840 -0.000 0.000 0.752 79 L CB -0.608 41.450 42.059 -0.001 0.000 0.896 79 L HN 0.359 nan 8.230 nan 0.000 0.433 80 E N -1.055 119.151 120.200 0.009 0.000 2.150 80 E HA -0.160 4.185 4.350 -0.008 0.000 0.193 80 E C 2.303 178.917 176.600 0.023 0.000 0.985 80 E CA 1.236 57.645 56.400 0.016 0.000 0.814 80 E CB -1.361 28.347 29.700 0.014 0.000 0.752 80 E HN 0.719 nan 8.360 nan 0.000 0.466 81 K N 0.989 121.399 120.400 0.017 0.000 2.076 81 K HA 0.167 4.482 4.320 -0.008 0.000 0.204 81 K C 2.550 179.175 176.600 0.042 0.000 1.051 81 K CA 1.148 57.447 56.287 0.021 0.000 0.949 81 K CB -1.257 31.241 32.500 -0.002 0.000 0.726 81 K HN 0.275 nan 8.250 nan 0.000 0.443 82 V N 1.517 121.450 119.914 0.031 0.000 2.295 82 V HA -0.271 3.844 4.120 -0.008 0.000 0.246 82 V C 2.645 178.776 176.094 0.063 0.000 1.049 82 V CA 2.339 64.669 62.300 0.050 0.000 1.024 82 V CB -0.331 31.500 31.823 0.013 0.000 0.648 82 V HN 0.678 nan 8.190 nan 0.000 0.447 83 K N 0.230 120.651 120.400 0.035 0.000 2.063 83 K HA -0.221 4.094 4.320 -0.008 0.000 0.208 83 K C 2.195 178.830 176.600 0.059 0.000 1.048 83 K CA 1.674 57.980 56.287 0.032 0.000 0.928 83 K CB -0.371 32.144 32.500 0.025 0.000 0.713 83 K HN 0.431 nan 8.250 nan 0.000 0.442 84 A N 0.250 123.116 122.820 0.076 0.000 1.908 84 A HA -0.215 4.100 4.320 -0.008 0.000 0.218 84 A C 2.088 179.754 177.584 0.136 0.000 1.181 84 A CA 1.572 53.665 52.037 0.093 0.000 0.627 84 A CB -0.898 18.154 19.000 0.088 0.000 0.818 84 A HN 0.572 nan 8.150 nan 0.000 0.445 85 Y N 0.078 120.385 120.300 0.012 0.000 2.220 85 Y HA -0.109 4.420 4.550 -0.036 0.000 0.291 85 Y C 2.546 178.459 175.900 0.022 0.000 1.129 85 Y CA 1.728 59.837 58.100 0.015 0.000 1.161 85 Y CB -0.328 38.133 38.460 0.001 0.000 0.997 85 Y HN 0.249 nan 8.280 nan 0.000 0.522 86 R N 1.020 121.525 120.500 0.009 0.000 2.117 86 R HA -0.213 4.122 4.340 -0.008 0.000 0.243 86 R C 1.797 178.110 176.300 0.021 0.000 1.143 86 R CA 2.192 58.243 56.100 -0.081 0.000 0.968 86 R CB -0.333 29.892 30.300 -0.125 0.000 0.863 86 R HN 0.538 nan 8.270 nan 0.000 0.444 87 E N -0.146 120.085 120.200 0.051 0.000 2.216 87 E HA -0.134 4.211 4.350 -0.008 0.000 0.192 87 E C 1.961 178.594 176.600 0.055 0.000 0.988 87 E CA 0.672 57.125 56.400 0.087 0.000 0.834 87 E CB 0.058 29.805 29.700 0.079 0.000 0.772 87 E HN 0.287 nan 8.360 nan 0.000 0.479 88 K N 1.199 121.603 120.400 0.007 0.000 2.026 88 K HA -0.146 4.169 4.320 -0.008 0.000 0.208 88 K C 2.009 178.580 176.600 -0.048 0.000 1.048 88 K CA 1.125 57.402 56.287 -0.018 0.000 0.929 88 K CB -0.055 32.432 32.500 -0.023 0.000 0.713 88 K HN 0.054 nan 8.250 nan 0.000 0.439 89 I N 1.158 121.655 120.570 -0.121 0.000 2.286 89 I HA -0.233 3.932 4.170 -0.008 0.000 0.248 89 I C 2.419 178.581 176.117 0.075 0.000 1.115 89 I CA 1.198 62.462 61.300 -0.061 0.000 1.392 89 I CB -0.217 37.722 38.000 -0.102 0.000 1.065 89 I HN 0.342 nan 8.210 nan 0.000 0.418 90 E N 0.536 120.829 120.200 0.155 0.000 2.058 90 E HA -0.260 4.085 4.350 -0.008 0.000 0.194 90 E C 2.415 179.039 176.600 0.039 0.000 0.997 90 E CA 1.439 57.909 56.400 0.117 0.000 0.801 90 E CB 0.066 29.872 29.700 0.176 0.000 0.746 90 E HN 0.155 nan 8.360 nan 0.000 0.450 91 K N 0.552 120.977 120.400 0.042 0.000 2.063 91 K HA -0.183 4.132 4.320 -0.008 0.000 0.208 91 K C 1.861 178.475 176.600 0.024 0.000 1.048 91 K CA 1.686 57.991 56.287 0.029 0.000 0.928 91 K CB -0.274 32.244 32.500 0.030 0.000 0.713 91 K HN 0.313 nan 8.250 nan 0.000 0.442 92 E N -0.146 120.068 120.200 0.023 0.000 2.072 92 E HA -0.118 4.227 4.350 -0.008 0.000 0.191 92 E C 2.194 178.813 176.600 0.032 0.000 0.985 92 E CA 1.368 57.784 56.400 0.027 0.000 0.801 92 E CB -0.189 29.524 29.700 0.022 0.000 0.750 92 E HN 0.313 nan 8.360 nan 0.000 0.452 93 L N 1.333 122.568 121.223 0.021 0.000 1.994 93 L HA -0.228 4.107 4.340 -0.008 0.000 0.208 93 L C 2.238 179.120 176.870 0.019 0.000 1.071 93 L CA 1.570 56.416 54.840 0.011 0.000 0.745 93 L CB -0.073 41.957 42.059 -0.050 0.000 0.892 93 L HN 0.097 nan 8.230 nan 0.000 0.431 94 E N -0.989 119.211 120.200 -0.000 0.000 2.085 94 E HA -0.220 4.125 4.350 -0.008 0.000 0.194 94 E C 1.958 178.566 176.600 0.012 0.000 0.994 94 E CA 1.847 58.248 56.400 0.002 0.000 0.801 94 E CB -0.120 29.578 29.700 -0.003 0.000 0.743 94 E HN 0.547 nan 8.360 nan 0.000 0.453 95 T N 0.822 115.389 114.554 0.022 0.000 2.708 95 T HA -0.142 4.203 4.350 -0.008 0.000 0.266 95 T C 2.096 176.820 174.700 0.041 0.000 1.037 95 T CA 1.122 63.237 62.100 0.025 0.000 1.146 95 T CB -0.263 68.624 68.868 0.032 0.000 0.865 95 T HN -0.017 nan 8.240 nan 0.000 0.435 96 V N 0.911 120.871 119.914 0.076 0.000 2.332 96 V HA -0.238 3.877 4.120 -0.008 0.000 0.248 96 V C 2.790 178.936 176.094 0.086 0.000 1.055 96 V CA 1.533 63.915 62.300 0.136 0.000 1.038 96 V CB -0.756 31.179 31.823 0.186 0.000 0.651 96 V HN 0.631 nan 8.190 nan 0.000 0.450 97 C N 0.221 119.573 119.300 0.086 0.000 2.466 97 C HA -0.075 4.379 4.460 -0.008 0.000 0.278 97 C C 2.653 177.568 174.990 -0.125 0.000 1.288 97 C CA 0.699 59.754 59.018 0.061 0.000 1.722 97 C CB -1.340 26.468 27.740 0.113 0.000 2.017 97 C HN 0.657 nan 8.230 nan 0.000 0.488 98 N N 1.582 120.222 118.700 -0.099 0.000 2.120 98 N HA -0.134 4.601 4.740 -0.008 0.000 0.188 98 N C 1.105 176.527 175.510 -0.147 0.000 1.024 98 N CA 1.513 54.484 53.050 -0.132 0.000 0.852 98 N CB -0.625 37.819 38.487 -0.071 0.000 1.003 98 N HN 0.511 nan 8.380 nan 0.000 0.424 99 D N 0.943 121.277 120.400 -0.109 0.000 2.104 99 D HA -0.093 4.542 4.640 -0.008 0.000 0.194 99 D C 2.157 178.306 176.300 -0.251 0.000 0.994 99 D CA 0.607 54.543 54.000 -0.106 0.000 0.830 99 D CB -0.310 40.490 40.800 -0.001 0.000 0.959 99 D HN -0.004 nan 8.370 nan 0.000 0.452 100 V N 0.650 120.291 119.914 -0.456 0.000 2.261 100 V HA -0.215 3.900 4.120 -0.008 0.000 0.246 100 V C 2.606 178.424 176.094 -0.460 0.000 1.047 100 V CA 1.210 63.087 62.300 -0.705 0.000 1.015 100 V CB -0.519 30.612 31.823 -1.153 0.000 0.642 100 V HN 0.227 nan 8.190 nan 0.000 0.446 101 L N 0.027 121.014 121.223 -0.393 0.000 2.131 101 L HA -0.177 4.158 4.340 -0.008 0.000 0.210 101 L C 2.713 179.457 176.870 -0.209 0.000 1.092 101 L CA 1.749 56.397 54.840 -0.320 0.000 0.759 101 L CB -0.682 41.121 42.059 -0.427 0.000 0.903 101 L HN 0.403 nan 8.230 nan 0.000 0.435 102 S N 0.236 115.831 115.700 -0.176 0.000 2.368 102 S HA -0.146 4.319 4.470 -0.008 0.000 0.225 102 S C 2.000 176.550 174.600 -0.082 0.000 1.030 102 S CA 1.165 59.297 58.200 -0.112 0.000 0.999 102 S CB -0.172 62.983 63.200 -0.076 0.000 0.844 102 S HN 0.321 nan 8.310 nan 0.000 0.459 103 L N 0.805 121.983 121.223 -0.074 0.000 2.083 103 L HA -0.069 4.266 4.340 -0.008 0.000 0.209 103 L C 2.425 179.273 176.870 -0.037 0.000 1.083 103 L CA 0.990 55.849 54.840 0.031 0.000 0.752 103 L CB -0.522 41.500 42.059 -0.062 0.000 0.899 103 L HN 0.338 nan 8.230 nan 0.000 0.433 104 L N -0.570 120.571 121.223 -0.137 0.000 2.046 104 L HA -0.230 4.105 4.340 -0.008 0.000 0.208 104 L C 1.985 178.775 176.870 -0.133 0.000 1.077 104 L CA 1.315 56.061 54.840 -0.156 0.000 0.747 104 L CB -0.423 41.556 42.059 -0.133 0.000 0.896 104 L HN 0.225 nan 8.230 nan 0.000 0.432 105 D N -0.872 119.455 120.400 -0.122 0.000 2.120 105 D HA -0.124 4.511 4.640 -0.008 0.000 0.202 105 D C 2.358 178.548 176.300 -0.185 0.000 0.972 105 D CA 0.669 54.594 54.000 -0.124 0.000 0.837 105 D CB 0.238 40.980 40.800 -0.097 0.000 0.989 105 D HN -0.119 nan 8.370 nan 0.000 0.469 106 K N -1.080 119.165 120.400 -0.258 0.000 2.211 106 K HA 0.018 4.333 4.320 -0.008 0.000 0.203 106 K C 1.246 177.386 176.600 -0.768 0.000 1.050 106 K CA 0.835 56.798 56.287 -0.541 0.000 0.945 106 K CB -0.203 31.883 32.500 -0.690 0.000 0.732 106 K HN 0.323 nan 8.250 nan 0.000 0.451 107 F N -2.216 117.655 119.950 -0.132 0.000 2.212 107 F HA 0.299 4.821 4.527 -0.009 0.000 0.262 107 F C 1.744 177.419 175.800 -0.209 0.000 0.906 107 F CA -0.295 57.620 58.000 -0.142 0.000 1.127 107 F CB 0.003 38.923 39.000 -0.133 0.000 1.178 107 F HN -0.171 nan 8.300 nan 0.000 0.779 108 L N 0.563 121.715 121.223 -0.118 0.000 2.005 108 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 108 L C 2.142 178.749 176.870 -0.437 0.000 1.072 108 L CA 1.626 56.161 54.840 -0.507 0.000 0.744 108 L CB -0.544 40.891 42.059 -1.041 0.000 0.895 108 L HN 0.170 nan 8.230 nan 0.000 0.433 109 I N -0.371 120.038 120.570 -0.268 0.000 2.353 109 I HA -0.239 3.926 4.170 -0.008 0.000 0.248 109 I C 2.642 178.724 176.117 -0.058 0.000 1.119 109 I CA 0.940 62.191 61.300 -0.081 0.000 1.417 109 I CB -0.295 37.688 38.000 -0.029 0.000 1.078 109 I HN 0.230 nan 8.210 nan 0.000 0.421 110 K N 1.244 121.592 120.400 -0.086 0.000 2.113 110 K HA -0.206 4.109 4.320 -0.008 0.000 0.208 110 K C 1.443 178.013 176.600 -0.050 0.000 1.047 110 K CA 1.687 57.929 56.287 -0.076 0.000 0.928 110 K CB -0.016 32.417 32.500 -0.112 0.000 0.716 110 K HN 0.273 nan 8.250 nan 0.000 0.446 111 N N 0.109 118.787 118.700 -0.037 0.000 2.398 111 N HA 0.016 4.751 4.740 -0.008 0.000 0.188 111 N C -0.504 175.010 175.510 0.006 0.000 1.122 111 N CA 0.168 53.213 53.050 -0.009 0.000 0.866 111 N CB -0.125 38.369 38.487 0.013 0.000 0.970 111 N HN 0.140 nan 8.380 nan 0.000 0.462 112 C N 2.398 121.705 119.300 0.012 0.000 2.585 112 C HA 0.243 4.698 4.460 -0.008 0.000 0.406 112 C C 0.818 175.791 174.990 -0.028 0.000 1.312 112 C CA -1.246 57.788 59.018 0.026 0.000 1.924 112 C CB -0.595 27.184 27.740 0.065 0.000 2.578 112 C HN 0.328 nan 8.230 nan 0.000 0.580 113 N N 2.108 120.785 118.700 -0.039 0.000 2.371 113 N HA 0.154 4.889 4.740 -0.008 0.000 0.243 113 N C 1.157 176.542 175.510 -0.209 0.000 1.287 113 N CA 0.552 53.548 53.050 -0.090 0.000 0.911 113 N CB 0.280 38.754 38.487 -0.022 0.000 1.142 113 N HN 0.800 nan 8.380 nan 0.000 0.451 114 D N 0.228 120.414 120.400 -0.355 0.000 2.123 114 D HA -0.137 4.498 4.640 -0.008 0.000 0.196 114 D C 1.226 177.049 176.300 -0.794 0.000 0.992 114 D CA 1.268 54.941 54.000 -0.545 0.000 0.833 114 D CB -0.652 39.717 40.800 -0.718 0.000 0.954 114 D HN 0.442 nan 8.370 nan 0.000 0.455 115 F N 0.268 119.951 119.950 -0.445 0.000 2.811 115 F HA 0.227 4.749 4.527 -0.008 0.000 0.301 115 F C 1.459 176.889 175.800 -0.617 0.000 1.151 115 F CA 0.125 57.718 58.000 -0.679 0.000 1.412 115 F CB 0.046 38.891 39.000 -0.258 0.000 1.113 115 F HN 0.143 nan 8.300 nan 0.000 0.579 116 Q N -0.213 119.410 119.800 -0.295 0.000 3.150 116 Q HA 0.067 4.402 4.340 -0.008 0.000 0.297 116 Q C 0.480 176.417 176.000 -0.106 0.000 1.382 116 Q CA -0.287 55.442 55.803 -0.123 0.000 1.059 116 Q CB -0.133 28.590 28.738 -0.025 0.000 1.559 116 Q HN 0.392 nan 8.270 nan 0.000 0.548 117 Y N 0.488 120.822 120.300 0.057 0.000 2.145 117 Y HA -0.294 4.250 4.550 -0.009 0.000 0.286 117 Y C 2.256 178.154 175.900 -0.004 0.000 1.145 117 Y CA 1.555 59.670 58.100 0.024 0.000 1.148 117 Y CB -0.024 38.449 38.460 0.022 0.000 0.981 117 Y HN 0.471 nan 8.280 nan 0.000 0.507 118 E N -0.396 119.879 120.200 0.125 0.000 2.077 118 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 118 E C 2.324 178.922 176.600 -0.003 0.000 0.989 118 E CA 1.459 57.874 56.400 0.025 0.000 0.800 118 E CB -0.141 29.555 29.700 -0.006 0.000 0.746 118 E HN 0.301 nan 8.360 nan 0.000 0.452 119 S N 0.083 115.768 115.700 -0.025 0.000 2.355 119 S HA -0.113 4.352 4.470 -0.008 0.000 0.222 119 S C 1.725 176.313 174.600 -0.020 0.000 1.031 119 S CA 1.096 59.224 58.200 -0.120 0.000 0.993 119 S CB -0.088 63.133 63.200 0.034 0.000 0.859 119 S HN 0.214 nan 8.310 nan 0.000 0.453 120 K N 0.589 121.048 120.400 0.099 0.000 2.044 120 K HA -0.107 4.208 4.320 -0.008 0.000 0.210 120 K C 2.006 178.673 176.600 0.110 0.000 1.049 120 K CA 1.476 57.847 56.287 0.140 0.000 0.927 120 K CB -0.443 32.116 32.500 0.098 0.000 0.713 120 K HN 0.170 nan 8.250 nan 0.000 0.443 121 V N 0.889 120.854 119.914 0.085 0.000 2.295 121 V HA -0.256 3.859 4.120 -0.008 0.000 0.246 121 V C 1.963 178.088 176.094 0.051 0.000 1.049 121 V CA 1.813 64.153 62.300 0.066 0.000 1.024 121 V CB -0.510 31.344 31.823 0.052 0.000 0.648 121 V HN 0.236 nan 8.190 nan 0.000 0.447 122 F N -0.067 119.804 119.950 -0.132 0.000 2.095 122 F HA -0.233 4.290 4.527 -0.008 0.000 0.298 122 F C 2.269 177.984 175.800 -0.142 0.000 1.104 122 F CA 1.897 59.781 58.000 -0.194 0.000 1.232 122 F CB -0.335 38.433 39.000 -0.387 0.000 0.987 122 F HN 0.163 nan 8.300 nan 0.000 0.475 123 Y N -0.034 120.405 120.300 0.233 0.000 2.263 123 Y HA -0.085 4.459 4.550 -0.009 0.000 0.292 123 Y C 2.296 178.181 175.900 -0.026 0.000 1.130 123 Y CA 0.994 59.165 58.100 0.119 0.000 1.179 123 Y CB -1.024 37.507 38.460 0.118 0.000 0.998 123 Y HN 0.045 nan 8.280 nan 0.000 0.532 124 L N 0.131 121.417 121.223 0.105 0.000 2.046 124 L HA -0.228 4.107 4.340 -0.008 0.000 0.208 124 L C 2.560 179.337 176.870 -0.154 0.000 1.077 124 L CA 1.593 56.416 54.840 -0.028 0.000 0.747 124 L CB -0.473 41.572 42.059 -0.024 0.000 0.896 124 L HN 0.139 nan 8.230 nan 0.000 0.432 125 K N 0.334 120.656 120.400 -0.129 0.000 2.063 125 K HA -0.253 4.062 4.320 -0.008 0.000 0.208 125 K C 2.216 178.687 176.600 -0.214 0.000 1.048 125 K CA 1.710 57.906 56.287 -0.153 0.000 0.928 125 K CB -0.102 32.340 32.500 -0.097 0.000 0.713 125 K HN 0.187 nan 8.250 nan 0.000 0.442 126 M N 0.895 120.393 119.600 -0.171 0.000 2.175 126 M HA -0.169 4.306 4.480 -0.008 0.000 0.264 126 M C 2.217 178.497 176.300 -0.034 0.000 1.063 126 M CA 1.570 56.834 55.300 -0.060 0.000 1.119 126 M CB -0.036 32.560 32.600 -0.006 0.000 1.377 126 M HN 0.082 nan 8.290 nan 0.000 0.415 127 K N -0.375 119.961 120.400 -0.107 0.000 2.057 127 K HA -0.131 4.184 4.320 -0.008 0.000 0.207 127 K C 1.832 178.295 176.600 -0.229 0.000 1.049 127 K CA 1.660 57.876 56.287 -0.118 0.000 0.931 127 K CB -0.482 31.978 32.500 -0.067 0.000 0.714 127 K HN 0.468 nan 8.250 nan 0.000 0.440 128 G N 1.146 109.606 108.800 -0.567 0.000 2.446 128 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.217 128 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.217 128 G C 1.054 175.456 174.900 -0.830 0.000 1.168 128 G CA 1.198 45.573 45.100 -1.207 0.000 0.771 128 G HN 0.346 nan 8.290 nan 0.000 0.551 129 D N -0.129 119.939 120.400 -0.554 0.000 2.104 129 D HA -0.099 4.536 4.640 -0.008 0.000 0.194 129 D C 2.131 177.768 176.300 -1.106 0.000 0.994 129 D CA 0.968 54.603 54.000 -0.608 0.000 0.830 129 D CB -0.297 40.211 40.800 -0.487 0.000 0.959 129 D HN 0.448 nan 8.370 nan 0.000 0.452 130 Y N -0.788 119.130 120.300 -0.636 0.000 2.337 130 Y HA -0.096 4.449 4.550 -0.009 0.000 0.293 130 Y C 2.113 177.790 175.900 -0.370 0.000 1.123 130 Y CA 0.514 58.306 58.100 -0.513 0.000 1.201 130 Y CB -0.346 37.928 38.460 -0.311 0.000 1.011 130 Y HN 0.005 nan 8.280 nan 0.000 0.545 131 Y N 0.046 120.231 120.300 -0.191 0.000 2.242 131 Y HA -0.218 4.326 4.550 -0.009 0.000 0.291 131 Y C 2.637 178.470 175.900 -0.112 0.000 1.137 131 Y CA 1.504 59.520 58.100 -0.140 0.000 1.181 131 Y CB -0.438 37.915 38.460 -0.179 0.000 0.989 131 Y HN 0.011 nan 8.280 nan 0.000 0.527 132 R N -0.802 119.677 120.500 -0.035 0.000 2.096 132 R HA -0.209 4.126 4.340 -0.008 0.000 0.235 132 R C 1.634 177.976 176.300 0.069 0.000 1.127 132 R CA 1.709 57.849 56.100 0.068 0.000 0.968 132 R CB -0.517 29.846 30.300 0.106 0.000 0.861 132 R HN 0.249 nan 8.270 nan 0.000 0.440 133 Y N 0.683 120.957 120.300 -0.042 0.000 2.293 133 Y HA -0.082 4.464 4.550 -0.005 0.000 0.291 133 Y C 2.017 177.847 175.900 -0.117 0.000 1.137 133 Y CA 0.568 58.600 58.100 -0.112 0.000 1.202 133 Y CB -0.534 37.818 38.460 -0.180 0.000 0.990 133 Y HN 0.046 nan 8.280 nan 0.000 0.537 134 L N -0.726 120.540 121.223 0.072 0.000 2.093 134 L HA -0.130 4.205 4.340 -0.008 0.000 0.208 134 L C 2.606 179.478 176.870 0.003 0.000 1.085 134 L CA 1.081 55.931 54.840 0.016 0.000 0.755 134 L CB -0.769 41.320 42.059 0.051 0.000 0.904 134 L HN 0.147 nan 8.230 nan 0.000 0.435 135 A N -0.306 122.549 122.820 0.059 0.000 2.015 135 A HA -0.194 4.121 4.320 -0.008 0.000 0.219 135 A C 2.138 179.721 177.584 -0.002 0.000 1.163 135 A CA 1.325 53.396 52.037 0.056 0.000 0.646 135 A CB -0.380 18.698 19.000 0.130 0.000 0.806 135 A HN 0.441 nan 8.150 nan 0.000 0.448 136 E N -0.626 119.552 120.200 -0.038 0.000 2.265 136 E HA -0.111 4.234 4.350 -0.008 0.000 0.196 136 E C 1.645 178.068 176.600 -0.295 0.000 0.996 136 E CA 1.483 57.814 56.400 -0.115 0.000 0.832 136 E CB -0.050 29.564 29.700 -0.144 0.000 0.756 136 E HN 0.688 nan 8.360 nan 0.000 0.491 137 V N -3.693 116.003 119.914 -0.362 0.000 3.548 137 V HA 0.450 4.564 4.120 -0.008 0.000 0.279 137 V C 0.619 176.648 176.094 -0.108 0.000 1.446 137 V CA -0.035 61.991 62.300 -0.457 0.000 1.023 137 V CB 0.384 31.673 31.823 -0.891 0.000 0.820 137 V HN 0.044 nan 8.190 nan 0.000 0.438 138 A N 1.681 124.467 122.820 -0.057 0.000 2.313 138 A HA 0.817 5.132 4.320 -0.008 0.000 0.261 138 A C 0.475 178.080 177.584 0.035 0.000 1.090 138 A CA 0.551 52.592 52.037 0.005 0.000 0.807 138 A CB 0.436 19.446 19.000 0.016 0.000 1.055 138 A HN 1.211 nan 8.150 nan 0.000 0.492 139 S N -0.932 114.794 115.700 0.043 0.000 2.661 139 S HA 0.855 5.320 4.470 -0.008 0.000 0.285 139 S C 0.478 175.099 174.600 0.034 0.000 1.138 139 S CA -0.004 58.223 58.200 0.044 0.000 0.855 139 S CB 0.937 64.171 63.200 0.058 0.000 1.136 139 S HN 2.670 nan 8.310 nan 0.000 0.484 140 G N 0.998 109.815 108.800 0.028 0.000 2.550 140 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.277 140 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.277 140 G C 0.771 175.682 174.900 0.019 0.000 1.190 140 G CA 1.347 46.461 45.100 0.022 0.000 0.971 140 G HN 1.722 nan 8.290 nan 0.000 0.559 141 E N -0.396 119.814 120.200 0.017 0.000 2.299 141 E HA 0.328 4.673 4.350 -0.008 0.000 0.193 141 E C 2.712 179.322 176.600 0.017 0.000 0.998 141 E CA 2.179 58.587 56.400 0.014 0.000 0.851 141 E CB -0.824 28.882 29.700 0.011 0.000 0.795 141 E HN 1.774 nan 8.360 nan 0.000 0.492 142 K N 1.274 121.687 120.400 0.022 0.000 2.097 142 K HA -0.069 4.246 4.320 -0.008 0.000 0.206 142 K C 2.168 178.787 176.600 0.032 0.000 1.049 142 K CA 1.748 58.052 56.287 0.028 0.000 0.933 142 K CB -0.619 31.900 32.500 0.032 0.000 0.717 142 K HN 0.469 nan 8.250 nan 0.000 0.442 143 K N 0.392 120.810 120.400 0.030 0.000 2.002 143 K HA -0.167 4.148 4.320 -0.008 0.000 0.209 143 K C 1.970 178.589 176.600 0.032 0.000 1.048 143 K CA 1.611 57.918 56.287 0.032 0.000 0.930 143 K CB -0.164 32.352 32.500 0.026 0.000 0.714 143 K HN 0.390 nan 8.250 nan 0.000 0.438 144 N N 0.531 119.244 118.700 0.021 0.000 2.137 144 N HA -0.139 4.596 4.740 -0.008 0.000 0.190 144 N C 1.749 177.263 175.510 0.006 0.000 1.017 144 N CA 1.590 54.650 53.050 0.017 0.000 0.859 144 N CB -0.417 38.076 38.487 0.010 0.000 1.002 144 N HN 0.140 nan 8.380 nan 0.000 0.428 145 S N 0.267 115.966 115.700 -0.003 0.000 2.355 145 S HA -0.090 4.375 4.470 -0.008 0.000 0.222 145 S C 2.307 176.859 174.600 -0.080 0.000 1.031 145 S CA 1.373 59.552 58.200 -0.035 0.000 0.993 145 S CB -0.553 62.637 63.200 -0.017 0.000 0.859 145 S HN 0.384 nan 8.310 nan 0.000 0.453 146 V N 0.293 120.201 119.914 -0.010 0.000 2.427 146 V HA -0.058 4.056 4.120 -0.008 0.000 0.248 146 V C 2.069 178.164 176.094 0.002 0.000 1.051 146 V CA 1.237 63.547 62.300 0.018 0.000 1.048 146 V CB -1.230 30.709 31.823 0.193 0.000 0.666 146 V HN 0.309 nan 8.190 nan 0.000 0.456 147 V N 0.712 120.670 119.914 0.073 0.000 2.255 147 V HA -0.275 3.839 4.120 -0.008 0.000 0.247 147 V C 2.968 179.146 176.094 0.141 0.000 1.051 147 V CA 2.614 65.027 62.300 0.189 0.000 1.018 147 V CB -0.936 30.972 31.823 0.142 0.000 0.641 147 V HN 0.689 nan 8.190 nan 0.000 0.445 148 E N -0.485 119.727 120.200 0.020 0.000 2.058 148 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 148 E C 2.350 178.842 176.600 -0.180 0.000 0.997 148 E CA 1.247 57.626 56.400 -0.036 0.000 0.801 148 E CB -1.031 28.640 29.700 -0.048 0.000 0.746 148 E HN 0.786 nan 8.360 nan 0.000 0.450 149 A N 0.438 123.044 122.820 -0.357 0.000 1.940 149 A HA -0.205 4.110 4.320 -0.008 0.000 0.219 149 A C 2.358 179.597 177.584 -0.575 0.000 1.176 149 A CA 2.083 53.740 52.037 -0.633 0.000 0.631 149 A CB -0.881 17.308 19.000 -1.352 0.000 0.814 149 A HN 0.364 nan 8.150 nan 0.000 0.446 150 S N -0.881 114.536 115.700 -0.471 0.000 2.348 150 S HA -0.220 4.245 4.470 -0.008 0.000 0.221 150 S C 2.056 176.252 174.600 -0.673 0.000 1.033 150 S CA 1.737 59.631 58.200 -0.510 0.000 1.010 150 S CB -0.334 62.657 63.200 -0.347 0.000 0.891 150 S HN 0.677 nan 8.310 nan 0.000 0.442 151 E N 0.211 120.074 120.200 -0.562 0.000 2.077 151 E HA -0.116 4.229 4.350 -0.008 0.000 0.193 151 E C 2.174 178.641 176.600 -0.222 0.000 0.989 151 E CA 0.980 57.152 56.400 -0.380 0.000 0.800 151 E CB -0.360 29.358 29.700 0.030 0.000 0.746 151 E HN 0.586 nan 8.360 nan 0.000 0.452 152 A N 1.092 123.794 122.820 -0.197 0.000 1.908 152 A HA -0.181 4.134 4.320 -0.008 0.000 0.218 152 A C 2.335 179.802 177.584 -0.196 0.000 1.181 152 A CA 1.977 53.924 52.037 -0.150 0.000 0.627 152 A CB -0.725 18.184 19.000 -0.151 0.000 0.818 152 A HN 0.411 nan 8.150 nan 0.000 0.445 153 A N -1.467 121.167 122.820 -0.309 0.000 1.855 153 A HA 0.007 4.322 4.320 -0.008 0.000 0.215 153 A C 2.091 179.442 177.584 -0.388 0.000 1.191 153 A CA 1.488 53.327 52.037 -0.331 0.000 0.613 153 A CB -0.807 17.948 19.000 -0.407 0.000 0.829 153 A HN 0.520 nan 8.150 nan 0.000 0.442 154 Y N 0.034 119.993 120.300 -0.569 0.000 2.181 154 Y HA -0.162 4.382 4.550 -0.010 0.000 0.288 154 Y C 2.419 177.840 175.900 -0.798 0.000 1.146 154 Y CA 1.699 59.238 58.100 -0.936 0.000 1.164 154 Y CB -0.425 36.939 38.460 -1.826 0.000 0.982 154 Y HN 0.269 nan 8.280 nan 0.000 0.515 155 K N 0.157 120.344 120.400 -0.356 0.000 2.097 155 K HA -0.239 4.076 4.320 -0.008 0.000 0.206 155 K C 2.167 178.812 176.600 0.076 0.000 1.049 155 K CA 1.675 57.978 56.287 0.026 0.000 0.933 155 K CB -0.113 32.482 32.500 0.158 0.000 0.717 155 K HN 0.359 nan 8.250 nan 0.000 0.442 156 E N -0.280 119.915 120.200 -0.008 0.000 2.047 156 E HA -0.172 4.173 4.350 -0.008 0.000 0.191 156 E C 1.806 178.434 176.600 0.045 0.000 0.987 156 E CA 0.950 57.361 56.400 0.018 0.000 0.799 156 E CB -0.067 29.621 29.700 -0.020 0.000 0.752 156 E HN 0.373 nan 8.360 nan 0.000 0.449 157 A N 0.384 123.216 122.820 0.020 0.000 1.940 157 A HA -0.190 4.125 4.320 -0.008 0.000 0.219 157 A C 1.936 179.610 177.584 0.150 0.000 1.176 157 A CA 1.185 53.259 52.037 0.061 0.000 0.631 157 A CB -0.709 18.305 19.000 0.024 0.000 0.814 157 A HN 0.433 nan 8.150 nan 0.000 0.446 158 F N 0.395 120.342 119.950 -0.006 0.000 2.187 158 F HA 0.001 4.523 4.527 -0.007 0.000 0.295 158 F C 2.215 178.055 175.800 0.066 0.000 1.091 158 F CA 1.466 59.505 58.000 0.064 0.000 1.308 158 F CB -0.409 38.690 39.000 0.165 0.000 1.030 158 F HN 0.342 nan 8.300 nan 0.000 0.487 159 E N 0.253 120.545 120.200 0.154 0.000 2.065 159 E HA -0.283 4.062 4.350 -0.008 0.000 0.201 159 E C 2.290 178.873 176.600 -0.028 0.000 1.016 159 E CA 2.181 58.608 56.400 0.045 0.000 0.818 159 E CB -0.392 29.351 29.700 0.072 0.000 0.749 159 E HN 0.426 nan 8.360 nan 0.000 0.453 160 I N 0.856 121.429 120.570 0.005 0.000 2.252 160 I HA -0.266 3.899 4.170 -0.008 0.000 0.245 160 I C 2.738 178.809 176.117 -0.078 0.000 1.102 160 I CA 1.203 62.495 61.300 -0.014 0.000 1.385 160 I CB -0.332 37.712 38.000 0.073 0.000 1.064 160 I HN 0.131 nan 8.210 nan 0.000 0.414 161 S N 0.727 116.383 115.700 -0.073 0.000 2.356 161 S HA -0.184 4.281 4.470 -0.008 0.000 0.223 161 S C 2.226 176.715 174.600 -0.184 0.000 1.032 161 S CA 1.203 59.336 58.200 -0.112 0.000 1.005 161 S CB -0.485 62.674 63.200 -0.069 0.000 0.867 161 S HN 0.215 nan 8.310 nan 0.000 0.449 162 K N 1.072 121.304 120.400 -0.280 0.000 2.074 162 K HA -0.051 4.264 4.320 -0.008 0.000 0.209 162 K C 2.638 179.135 176.600 -0.171 0.000 1.048 162 K CA 1.494 57.620 56.287 -0.269 0.000 0.926 162 K CB -1.203 31.109 32.500 -0.313 0.000 0.713 162 K HN 0.739 nan 8.250 nan 0.000 0.444 163 E N -0.086 120.017 120.200 -0.161 0.000 2.072 163 E HA -0.047 4.298 4.350 -0.008 0.000 0.190 163 E C 2.000 178.485 176.600 -0.190 0.000 0.982 163 E CA 1.047 57.353 56.400 -0.158 0.000 0.803 163 E CB -0.081 29.521 29.700 -0.164 0.000 0.755 163 E HN 0.481 nan 8.360 nan 0.000 0.453 164 Q N -1.612 118.054 119.800 -0.224 0.000 2.217 164 Q HA 0.371 4.706 4.340 -0.008 0.000 0.217 164 Q C 0.162 176.076 176.000 -0.144 0.000 0.844 164 Q CA 0.151 55.799 55.803 -0.259 0.000 0.957 164 Q CB 0.978 29.438 28.738 -0.463 0.000 1.127 164 Q HN 0.386 nan 8.270 nan 0.000 0.503 165 M N 0.616 120.146 119.600 -0.115 0.000 2.518 165 M HA 0.314 4.789 4.480 -0.008 0.000 0.300 165 M C -0.452 175.832 176.300 -0.026 0.000 1.175 165 M CA -0.499 54.755 55.300 -0.076 0.000 0.890 165 M CB 2.727 35.250 32.600 -0.127 0.000 1.710 165 M HN -0.174 nan 8.290 nan 0.000 0.453 166 Q N 2.190 122.011 119.800 0.036 0.000 2.352 166 Q HA 0.125 4.460 4.340 -0.008 0.000 0.260 166 Q C -1.617 174.414 176.000 0.052 0.000 0.976 166 Q CA -1.324 54.503 55.803 0.040 0.000 0.881 166 Q CB 0.766 29.539 28.738 0.058 0.000 1.235 166 Q HN 0.307 nan 8.270 nan 0.000 0.419 167 P HA -0.167 nan 4.420 nan 0.000 0.220 167 P C 1.135 178.458 177.300 0.038 0.000 1.144 167 P CA 1.463 64.576 63.100 0.022 0.000 0.800 167 P CB 0.059 31.759 31.700 0.000 0.000 0.772 168 T N -5.885 108.689 114.554 0.033 0.000 3.100 168 T HA -0.051 4.294 4.350 -0.008 0.000 0.253 168 T C 0.920 175.646 174.700 0.044 0.000 1.118 168 T CA -0.091 62.019 62.100 0.016 0.000 1.058 168 T CB -0.976 67.882 68.868 -0.016 0.000 0.953 168 T HN 0.102 nan 8.240 nan 0.000 0.515 169 H N 3.189 122.267 119.070 0.012 0.000 3.046 169 H HA 0.124 4.675 4.556 -0.009 0.000 0.303 169 H C -1.704 173.651 175.328 0.046 0.000 1.002 169 H CA -1.585 54.480 56.048 0.028 0.000 1.460 169 H CB 1.471 31.252 29.762 0.031 0.000 1.493 169 H HN 0.080 nan 8.280 nan 0.000 0.559 170 P HA -0.191 nan 4.420 nan 0.000 0.217 170 P C 1.599 179.047 177.300 0.247 0.000 1.151 170 P CA 1.417 64.592 63.100 0.126 0.000 0.849 170 P CB 0.205 31.927 31.700 0.037 0.000 0.787 171 I N -1.319 119.516 120.570 0.443 0.000 2.315 171 I HA -0.199 3.966 4.170 -0.008 0.000 0.248 171 I C 2.737 178.969 176.117 0.191 0.000 1.117 171 I CA 1.133 62.600 61.300 0.278 0.000 1.404 171 I CB -0.404 37.751 38.000 0.258 0.000 1.071 171 I HN -0.148 nan 8.210 nan 0.000 0.419 172 R N 1.499 122.115 120.500 0.192 0.000 2.070 172 R HA -0.162 4.173 4.340 -0.008 0.000 0.233 172 R C 2.348 178.772 176.300 0.206 0.000 1.137 172 R CA 1.595 57.794 56.100 0.164 0.000 0.945 172 R CB -0.287 30.081 30.300 0.112 0.000 0.845 172 R HN 0.262 nan 8.270 nan 0.000 0.430 173 L N -0.217 121.114 121.223 0.181 0.000 2.012 173 L HA -0.102 4.233 4.340 -0.008 0.000 0.210 173 L C 2.637 179.603 176.870 0.160 0.000 1.073 173 L CA 1.503 56.443 54.840 0.166 0.000 0.748 173 L CB -0.866 41.266 42.059 0.121 0.000 0.891 173 L HN 0.504 nan 8.230 nan 0.000 0.431 174 G N 0.279 109.164 108.800 0.141 0.000 2.440 174 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.218 174 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.218 174 G C 1.574 176.542 174.900 0.113 0.000 1.154 174 G CA 0.966 46.135 45.100 0.114 0.000 0.767 174 G HN 0.242 nan 8.290 nan 0.000 0.552 175 L N 1.471 122.779 121.223 0.141 0.000 2.046 175 L HA 0.128 4.462 4.340 -0.008 0.000 0.208 175 L C 3.023 179.976 176.870 0.138 0.000 1.077 175 L CA 2.231 57.159 54.840 0.147 0.000 0.747 175 L CB -0.908 41.281 42.059 0.216 0.000 0.896 175 L HN 0.241 nan 8.230 nan 0.000 0.432 176 A N -0.511 122.454 122.820 0.241 0.000 1.877 176 A HA -0.219 4.096 4.320 -0.008 0.000 0.216 176 A C 2.277 179.937 177.584 0.127 0.000 1.186 176 A CA 1.986 54.155 52.037 0.219 0.000 0.620 176 A CB -1.138 18.063 19.000 0.336 0.000 0.822 176 A HN 0.502 nan 8.150 nan 0.000 0.443 177 L N 0.349 121.651 121.223 0.131 0.000 2.012 177 L HA -0.201 4.134 4.340 -0.008 0.000 0.210 177 L C 1.765 178.694 176.870 0.100 0.000 1.073 177 L CA 2.494 57.403 54.840 0.115 0.000 0.748 177 L CB -0.735 41.380 42.059 0.093 0.000 0.891 177 L HN 0.362 nan 8.230 nan 0.000 0.431 178 N N -1.457 117.268 118.700 0.042 0.000 2.270 178 N HA -0.147 4.588 4.740 -0.008 0.000 0.181 178 N C 1.635 177.005 175.510 -0.233 0.000 1.016 178 N CA 0.882 53.917 53.050 -0.026 0.000 0.870 178 N CB -0.407 38.084 38.487 0.007 0.000 0.979 178 N HN 0.315 nan 8.380 nan 0.000 0.431 179 F N 2.096 121.689 119.950 -0.594 0.000 2.163 179 F HA -0.058 4.463 4.527 -0.009 0.000 0.297 179 F C 2.286 177.902 175.800 -0.306 0.000 1.094 179 F CA 0.849 58.355 58.000 -0.823 0.000 1.290 179 F CB -0.869 37.680 39.000 -0.752 0.000 1.017 179 F HN 0.017 nan 8.300 nan 0.000 0.483 180 S N -0.397 115.317 115.700 0.024 0.000 2.382 180 S HA -0.157 4.308 4.470 -0.008 0.000 0.228 180 S C 2.254 176.952 174.600 0.163 0.000 1.027 180 S CA 1.341 59.614 58.200 0.122 0.000 0.991 180 S CB -1.256 62.101 63.200 0.262 0.000 0.823 180 S HN 0.175 nan 8.310 nan 0.000 0.469 181 V N 1.414 121.467 119.914 0.232 0.000 2.358 181 V HA -0.106 4.009 4.120 -0.008 0.000 0.246 181 V C 2.059 178.239 176.094 0.143 0.000 1.047 181 V CA 1.921 64.374 62.300 0.255 0.000 1.035 181 V CB -1.007 30.975 31.823 0.265 0.000 0.658 181 V HN 0.528 nan 8.190 nan 0.000 0.452 182 F N 0.339 120.246 119.950 -0.072 0.000 2.091 182 F HA -0.264 4.258 4.527 -0.009 0.000 0.299 182 F C 2.234 177.960 175.800 -0.124 0.000 1.103 182 F CA 1.893 59.831 58.000 -0.103 0.000 1.228 182 F CB -0.514 38.379 39.000 -0.177 0.000 0.984 182 F HN 0.186 nan 8.300 nan 0.000 0.477 183 Y N -1.218 119.007 120.300 -0.125 0.000 2.181 183 Y HA -0.226 4.319 4.550 -0.008 0.000 0.288 183 Y C 2.423 178.106 175.900 -0.361 0.000 1.146 183 Y CA 1.887 59.802 58.100 -0.309 0.000 1.164 183 Y CB -1.486 36.813 38.460 -0.268 0.000 0.982 183 Y HN 0.272 nan 8.280 nan 0.000 0.515 184 Y N 0.254 120.362 120.300 -0.320 0.000 2.163 184 Y HA -0.182 4.362 4.550 -0.010 0.000 0.288 184 Y C 2.498 178.196 175.900 -0.337 0.000 1.136 184 Y CA 2.085 59.868 58.100 -0.528 0.000 1.147 184 Y CB -0.069 37.700 38.460 -1.152 0.000 0.987 184 Y HN 0.151 nan 8.280 nan 0.000 0.509 185 E N -0.781 119.391 120.200 -0.047 0.000 2.099 185 E HA -0.068 4.277 4.350 -0.008 0.000 0.191 185 E C 1.946 178.464 176.600 -0.137 0.000 0.962 185 E CA 0.741 57.132 56.400 -0.015 0.000 0.826 185 E CB 0.107 29.884 29.700 0.129 0.000 0.788 185 E HN 0.340 nan 8.360 nan 0.000 0.461 186 I N 1.206 121.634 120.570 -0.237 0.000 2.277 186 I HA -0.139 4.026 4.170 -0.008 0.000 0.243 186 I C 2.031 177.918 176.117 -0.384 0.000 1.094 186 I CA 1.119 62.227 61.300 -0.319 0.000 1.393 186 I CB -0.896 36.823 38.000 -0.468 0.000 1.078 186 I HN 0.170 nan 8.210 nan 0.000 0.417 187 Q N 0.886 120.385 119.800 -0.501 0.000 2.403 187 Q HA 0.056 4.391 4.340 -0.008 0.000 0.203 187 Q C 0.756 176.607 176.000 -0.247 0.000 0.932 187 Q CA 0.711 56.313 55.803 -0.335 0.000 0.945 187 Q CB -0.708 27.874 28.738 -0.260 0.000 1.045 187 Q HN 0.714 nan 8.270 nan 0.000 0.511 188 N N 0.624 119.145 118.700 -0.298 0.000 2.716 188 N HA -0.179 4.556 4.740 -0.008 0.000 0.250 188 N C 0.184 175.497 175.510 -0.329 0.000 1.033 188 N CA 0.745 53.593 53.050 -0.338 0.000 0.727 188 N CB -1.937 36.407 38.487 -0.238 0.000 0.950 188 N HN 0.385 nan 8.380 nan 0.000 0.541 189 A N -0.506 122.112 122.820 -0.337 0.000 3.105 189 A HA 0.728 5.043 4.320 -0.008 0.000 0.336 189 A C -0.643 176.754 177.584 -0.311 0.000 1.042 189 A CA -0.440 51.433 52.037 -0.273 0.000 0.851 189 A CB 0.870 19.749 19.000 -0.202 0.000 1.068 189 A HN 0.361 nan 8.150 nan 0.000 0.477 190 P HA -0.128 nan 4.420 nan 0.000 0.216 190 P C 1.547 178.760 177.300 -0.144 0.000 1.153 190 P CA 2.120 65.058 63.100 -0.271 0.000 0.848 190 P CB 0.209 31.773 31.700 -0.227 0.000 0.787 191 E N 1.035 121.151 120.200 -0.139 0.000 2.070 191 E HA -0.291 4.054 4.350 -0.008 0.000 0.197 191 E C 2.161 178.675 176.600 -0.143 0.000 1.004 191 E CA 1.989 58.326 56.400 -0.106 0.000 0.805 191 E CB -1.677 27.961 29.700 -0.104 0.000 0.744 191 E HN 0.398 nan 8.360 nan 0.000 0.451 192 Q N -0.859 118.798 119.800 -0.239 0.000 2.084 192 Q HA -0.030 4.305 4.340 -0.008 0.000 0.202 192 Q C 2.516 178.326 176.000 -0.316 0.000 0.978 192 Q CA 1.501 57.081 55.803 -0.371 0.000 0.844 192 Q CB -0.302 28.040 28.738 -0.659 0.000 0.898 192 Q HN 0.593 nan 8.270 nan 0.000 0.426 193 A N -0.344 122.338 122.820 -0.229 0.000 1.933 193 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 193 A C 2.249 179.850 177.584 0.028 0.000 1.175 193 A CA 1.491 53.461 52.037 -0.112 0.000 0.628 193 A CB -0.865 17.970 19.000 -0.276 0.000 0.814 193 A HN 0.606 nan 8.150 nan 0.000 0.444 194 C N -1.592 117.732 119.300 0.040 0.000 2.486 194 C HA 0.069 4.524 4.460 -0.008 0.000 0.279 194 C C 2.542 177.582 174.990 0.084 0.000 1.302 194 C CA 0.788 59.891 59.018 0.141 0.000 1.720 194 C CB -1.387 26.425 27.740 0.121 0.000 2.030 194 C HN 0.585 nan 8.230 nan 0.000 0.490 195 L N 0.564 121.799 121.223 0.018 0.000 2.012 195 L HA -0.145 4.190 4.340 -0.008 0.000 0.210 195 L C 2.442 179.343 176.870 0.053 0.000 1.073 195 L CA 1.471 56.323 54.840 0.021 0.000 0.748 195 L CB -1.002 41.046 42.059 -0.018 0.000 0.891 195 L HN 0.238 nan 8.230 nan 0.000 0.431 196 L N -0.235 121.001 121.223 0.021 0.000 2.013 196 L HA -0.216 4.119 4.340 -0.008 0.000 0.212 196 L C 2.494 179.446 176.870 0.136 0.000 1.073 196 L CA 2.331 57.203 54.840 0.054 0.000 0.753 196 L CB -1.377 40.640 42.059 -0.070 0.000 0.890 196 L HN 0.250 nan 8.230 nan 0.000 0.432 197 A N -0.655 122.256 122.820 0.152 0.000 1.930 197 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 197 A C 2.537 180.229 177.584 0.180 0.000 1.175 197 A CA 2.480 54.628 52.037 0.185 0.000 0.627 197 A CB -0.847 18.288 19.000 0.224 0.000 0.815 197 A HN 0.489 nan 8.150 nan 0.000 0.443 198 K N -0.996 119.488 120.400 0.140 0.000 2.103 198 K HA -0.066 4.249 4.320 -0.008 0.000 0.204 198 K C 2.158 178.869 176.600 0.186 0.000 1.052 198 K CA 1.728 58.094 56.287 0.131 0.000 0.945 198 K CB -1.107 31.436 32.500 0.072 0.000 0.722 198 K HN 0.475 nan 8.250 nan 0.000 0.443 199 Q N -0.475 119.421 119.800 0.160 0.000 2.030 199 Q HA -0.059 4.276 4.340 -0.008 0.000 0.204 199 Q C 2.611 178.722 176.000 0.184 0.000 0.986 199 Q CA 2.026 57.924 55.803 0.158 0.000 0.843 199 Q CB -0.835 27.996 28.738 0.155 0.000 0.904 199 Q HN 0.872 nan 8.270 nan 0.000 0.420 200 A N -0.706 122.249 122.820 0.226 0.000 1.933 200 A HA -0.104 4.211 4.320 -0.008 0.000 0.218 200 A C 1.911 179.606 177.584 0.186 0.000 1.175 200 A CA 1.716 53.884 52.037 0.217 0.000 0.628 200 A CB -0.817 18.344 19.000 0.268 0.000 0.814 200 A HN 0.676 nan 8.150 nan 0.000 0.444 201 F N 1.164 121.160 119.950 0.077 0.000 2.031 201 F HA -0.184 4.338 4.527 -0.008 0.000 0.295 201 F C 1.927 177.753 175.800 0.042 0.000 1.133 201 F CA 2.242 60.273 58.000 0.051 0.000 1.188 201 F CB -0.338 38.685 39.000 0.037 0.000 0.974 201 F HN 0.233 nan 8.300 nan 0.000 0.473 202 D N 0.605 121.192 120.400 0.311 0.000 2.157 202 D HA -0.229 4.406 4.640 -0.008 0.000 0.191 202 D C 1.813 178.128 176.300 0.024 0.000 1.004 202 D CA 1.938 56.034 54.000 0.160 0.000 0.854 202 D CB -0.714 40.186 40.800 0.166 0.000 0.936 202 D HN 0.360 nan 8.370 nan 0.000 0.446 203 D N -0.198 120.227 120.400 0.041 0.000 2.144 203 D HA -0.074 4.561 4.640 -0.008 0.000 0.199 203 D C 1.965 178.245 176.300 -0.034 0.000 0.984 203 D CA 1.366 55.373 54.000 0.012 0.000 0.834 203 D CB -0.363 40.457 40.800 0.034 0.000 0.955 203 D HN 0.216 nan 8.370 nan 0.000 0.465 204 A N 0.798 123.572 122.820 -0.076 0.000 1.898 204 A HA -0.112 4.203 4.320 -0.008 0.000 0.216 204 A C 2.146 179.629 177.584 -0.169 0.000 1.181 204 A CA 0.626 52.591 52.037 -0.120 0.000 0.620 204 A CB -0.465 18.440 19.000 -0.158 0.000 0.819 204 A HN 0.091 nan 8.150 nan 0.000 0.442 205 I N 0.324 120.737 120.570 -0.262 0.000 2.151 205 I HA -0.317 3.848 4.170 -0.008 0.000 0.243 205 I C 2.957 179.012 176.117 -0.104 0.000 1.080 205 I CA 1.609 62.775 61.300 -0.224 0.000 1.339 205 I CB -1.560 36.309 38.000 -0.219 0.000 1.039 205 I HN 0.384 nan 8.210 nan 0.000 0.409 206 A N 0.039 122.818 122.820 -0.067 0.000 1.948 206 A HA -0.176 4.139 4.320 -0.008 0.000 0.220 206 A C 1.802 179.366 177.584 -0.034 0.000 1.177 206 A CA 1.738 53.755 52.037 -0.034 0.000 0.636 206 A CB -0.553 18.437 19.000 -0.017 0.000 0.815 206 A HN 0.426 nan 8.150 nan 0.000 0.449 207 E N -0.665 119.510 120.200 -0.041 0.000 2.723 207 E HA 0.403 4.748 4.350 -0.008 0.000 0.219 207 E C 0.851 177.429 176.600 -0.037 0.000 1.060 207 E CA -0.218 56.163 56.400 -0.031 0.000 1.291 207 E CB 0.107 29.793 29.700 -0.023 0.000 1.265 207 E HN 0.604 nan 8.360 nan 0.000 0.438 208 L N 0.738 121.934 121.223 -0.045 0.000 2.217 208 L HA -0.061 4.274 4.340 -0.008 0.000 0.211 208 L C 1.928 178.779 176.870 -0.032 0.000 1.107 208 L CA 1.222 56.034 54.840 -0.046 0.000 0.783 208 L CB -0.117 41.910 42.059 -0.054 0.000 0.919 208 L HN 0.332 nan 8.230 nan 0.000 0.442 209 D N -1.326 119.060 120.400 -0.024 0.000 2.336 209 D HA -0.068 4.567 4.640 -0.008 0.000 0.229 209 D C 1.373 177.664 176.300 -0.015 0.000 1.061 209 D CA 1.060 55.049 54.000 -0.018 0.000 0.875 209 D CB -0.246 40.545 40.800 -0.014 0.000 0.904 209 D HN 0.284 nan 8.370 nan 0.000 0.525 210 T N -0.849 113.696 114.554 -0.016 0.000 3.092 210 T HA 0.493 4.838 4.350 -0.008 0.000 0.258 210 T C 0.874 175.565 174.700 -0.015 0.000 1.031 210 T CA 0.152 62.244 62.100 -0.012 0.000 0.925 210 T CB -0.464 68.400 68.868 -0.008 0.000 1.036 210 T HN 0.312 nan 8.240 nan 0.000 0.544 211 L N 1.478 122.689 121.223 -0.021 0.000 2.281 211 L HA 0.786 5.121 4.340 -0.008 0.000 0.285 211 L C 0.486 177.342 176.870 -0.024 0.000 1.074 211 L CA -0.627 54.197 54.840 -0.027 0.000 0.817 211 L CB -1.384 40.655 42.059 -0.034 0.000 1.168 211 L HN 0.694 nan 8.230 nan 0.000 0.434 212 N N 1.759 120.444 118.700 -0.025 0.000 2.518 212 N HA 0.472 5.206 4.740 -0.008 0.000 0.266 212 N C 1.254 176.750 175.510 -0.024 0.000 1.196 212 N CA 0.612 53.649 53.050 -0.022 0.000 0.947 212 N CB 0.251 38.726 38.487 -0.020 0.000 1.098 212 N HN 1.524 nan 8.380 nan 0.000 0.450 213 E N -0.515 119.674 120.200 -0.018 0.000 2.147 213 E HA -0.263 4.082 4.350 -0.008 0.000 0.199 213 E C 1.984 178.573 176.600 -0.019 0.000 1.005 213 E CA 2.303 58.693 56.400 -0.017 0.000 0.810 213 E CB -1.897 27.796 29.700 -0.012 0.000 0.736 213 E HN 1.067 nan 8.360 nan 0.000 0.460 214 D N 0.032 120.420 120.400 -0.020 0.000 2.362 214 D HA -0.064 4.571 4.640 -0.008 0.000 0.215 214 D C 1.894 178.174 176.300 -0.032 0.000 0.978 214 D CA 2.267 56.254 54.000 -0.022 0.000 0.921 214 D CB -0.563 40.224 40.800 -0.022 0.000 0.895 214 D HN 0.919 nan 8.370 nan 0.000 0.494 215 S N -4.773 110.903 115.700 -0.041 0.000 2.960 215 S HA 0.336 4.801 4.470 -0.008 0.000 0.256 215 S C 1.889 176.465 174.600 -0.040 0.000 1.017 215 S CA 0.615 58.784 58.200 -0.051 0.000 1.144 215 S CB -1.025 62.118 63.200 -0.095 0.000 1.109 215 S HN 0.932 nan 8.310 nan 0.000 0.638 216 Y N 1.345 121.627 120.300 -0.030 0.000 2.241 216 Y HA -0.015 4.530 4.550 -0.008 0.000 0.286 216 Y C 2.768 178.659 175.900 -0.016 0.000 1.166 216 Y CA 2.022 60.108 58.100 -0.023 0.000 1.203 216 Y CB -1.659 36.790 38.460 -0.019 0.000 0.977 216 Y HN 0.780 nan 8.280 nan 0.000 0.529 217 K N -0.002 120.391 120.400 -0.011 0.000 2.001 217 K HA -0.185 4.130 4.320 -0.008 0.000 0.208 217 K C 1.845 178.445 176.600 0.000 0.000 1.048 217 K CA 1.565 57.850 56.287 -0.003 0.000 0.932 217 K CB -1.201 31.300 32.500 0.001 0.000 0.715 217 K HN 0.702 nan 8.250 nan 0.000 0.437 218 D N 0.178 120.576 120.400 -0.003 0.000 2.097 218 D HA -0.070 4.565 4.640 -0.008 0.000 0.197 218 D C 2.159 178.463 176.300 0.008 0.000 0.984 218 D CA 1.879 55.882 54.000 0.005 0.000 0.826 218 D CB 0.121 40.921 40.800 -0.001 0.000 0.973 218 D HN 0.442 nan 8.370 nan 0.000 0.460 219 S N -0.072 115.623 115.700 -0.008 0.000 2.406 219 S HA -0.110 4.355 4.470 -0.008 0.000 0.228 219 S C 2.153 176.750 174.600 -0.005 0.000 1.020 219 S CA 1.449 59.646 58.200 -0.006 0.000 0.965 219 S CB -0.280 62.904 63.200 -0.026 0.000 0.798 219 S HN 0.418 nan 8.310 nan 0.000 0.488 220 T N 1.097 115.646 114.554 -0.008 0.000 2.896 220 T HA 0.139 4.484 4.350 -0.008 0.000 0.263 220 T C 1.749 176.460 174.700 0.020 0.000 1.050 220 T CA 0.496 62.595 62.100 -0.002 0.000 1.140 220 T CB -0.618 68.248 68.868 -0.004 0.000 0.877 220 T HN 0.259 nan 8.240 nan 0.000 0.457 221 L N 0.332 121.566 121.223 0.019 0.000 1.989 221 L HA 0.013 4.348 4.340 -0.008 0.000 0.211 221 L C 2.533 179.424 176.870 0.034 0.000 1.071 221 L CA 1.653 56.508 54.840 0.024 0.000 0.749 221 L CB -0.337 41.735 42.059 0.022 0.000 0.890 221 L HN 0.232 nan 8.230 nan 0.000 0.431 222 I N -0.937 119.657 120.570 0.040 0.000 2.394 222 I HA -0.305 3.860 4.170 -0.008 0.000 0.251 222 I C 2.437 178.599 176.117 0.075 0.000 1.136 222 I CA 1.157 62.490 61.300 0.054 0.000 1.425 222 I CB -0.111 37.928 38.000 0.065 0.000 1.079 222 I HN 0.310 nan 8.210 nan 0.000 0.425 223 M N -0.028 119.618 119.600 0.078 0.000 2.132 223 M HA -0.254 4.221 4.480 -0.008 0.000 0.263 223 M C 2.918 179.341 176.300 0.204 0.000 1.065 223 M CA 2.292 57.677 55.300 0.142 0.000 1.122 223 M CB -0.667 31.953 32.600 0.033 0.000 1.365 223 M HN 0.410 nan 8.290 nan 0.000 0.411 224 Q N 0.900 120.772 119.800 0.120 0.000 2.077 224 Q HA -0.178 4.157 4.340 -0.008 0.000 0.206 224 Q C 1.792 177.809 176.000 0.028 0.000 0.989 224 Q CA 2.176 58.029 55.803 0.083 0.000 0.853 224 Q CB -1.539 27.226 28.738 0.044 0.000 0.907 224 Q HN 0.683 nan 8.270 nan 0.000 0.418 225 L N -0.281 120.951 121.223 0.015 0.000 2.201 225 L HA -0.077 4.258 4.340 -0.008 0.000 0.212 225 L C 2.699 179.524 176.870 -0.075 0.000 1.105 225 L CA 0.796 55.614 54.840 -0.037 0.000 0.775 225 L CB -0.431 41.616 42.059 -0.020 0.000 0.913 225 L HN 0.336 nan 8.230 nan 0.000 0.440 226 L N 0.119 121.342 121.223 0.000 0.000 2.017 226 L HA -0.237 4.098 4.340 -0.008 0.000 0.208 226 L C 3.430 180.215 176.870 -0.142 0.000 1.073 226 L CA 1.770 56.599 54.840 -0.017 0.000 0.745 226 L CB -0.808 41.341 42.059 0.150 0.000 0.894 226 L HN 0.268 nan 8.230 nan 0.000 0.432 227 R N -0.069 120.354 120.500 -0.127 0.000 2.115 227 R HA -0.169 4.166 4.340 -0.008 0.000 0.230 227 R C 1.735 177.884 176.300 -0.251 0.000 1.111 227 R CA 1.915 57.853 56.100 -0.270 0.000 0.976 227 R CB -1.403 28.738 30.300 -0.266 0.000 0.870 227 R HN 0.393 nan 8.270 nan 0.000 0.445 228 D N 0.770 121.038 120.400 -0.219 0.000 2.084 228 D HA -0.121 4.514 4.640 -0.008 0.000 0.196 228 D C 1.551 177.606 176.300 -0.409 0.000 0.985 228 D CA 1.381 55.233 54.000 -0.246 0.000 0.826 228 D CB -0.359 40.329 40.800 -0.188 0.000 0.978 228 D HN 0.380 nan 8.370 nan 0.000 0.456 229 N N 0.603 118.962 118.700 -0.569 0.000 2.061 229 N HA -0.123 4.612 4.740 -0.008 0.000 0.193 229 N C 2.045 176.836 175.510 -1.198 0.000 1.030 229 N CA 0.478 52.830 53.050 -1.164 0.000 0.856 229 N CB -0.567 37.140 38.487 -1.300 0.000 1.023 229 N HN 0.201 nan 8.380 nan 0.000 0.424 230 L N 0.494 121.348 121.223 -0.616 0.000 2.017 230 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 230 L C 2.444 179.200 176.870 -0.190 0.000 1.073 230 L CA 1.746 56.426 54.840 -0.266 0.000 0.745 230 L CB -0.794 41.150 42.059 -0.192 0.000 0.894 230 L HN 0.393 nan 8.230 nan 0.000 0.432 231 T N -2.077 112.342 114.554 -0.225 0.000 2.777 231 T HA -0.210 4.135 4.350 -0.008 0.000 0.266 231 T C 1.793 176.416 174.700 -0.128 0.000 1.040 231 T CA 1.121 63.134 62.100 -0.145 0.000 1.141 231 T CB -0.621 68.168 68.868 -0.132 0.000 0.868 231 T HN 0.178 nan 8.240 nan 0.000 0.444 232 L N 0.047 121.136 121.223 -0.224 0.000 1.989 232 L HA -0.001 4.334 4.340 -0.008 0.000 0.211 232 L C 2.388 179.230 176.870 -0.046 0.000 1.071 232 L CA 1.751 56.480 54.840 -0.186 0.000 0.749 232 L CB -1.141 40.723 42.059 -0.324 0.000 0.890 232 L HN 0.298 nan 8.230 nan 0.000 0.431 233 W N 0.412 121.610 121.300 -0.169 0.000 2.378 233 W HA -0.121 4.533 4.660 -0.011 0.000 0.313 233 W C 2.848 179.365 176.519 -0.004 0.000 1.197 233 W CA 2.279 59.531 57.345 -0.154 0.000 1.304 233 W CB -1.954 27.334 29.460 -0.286 0.000 1.148 233 W HN 0.422 nan 8.180 nan 0.000 0.494 234 T N -1.058 113.632 114.554 0.227 0.000 2.897 234 T HA -0.109 4.236 4.350 -0.008 0.000 0.271 234 T C 1.180 175.934 174.700 0.091 0.000 1.084 234 T CA 1.276 63.458 62.100 0.137 0.000 1.123 234 T CB -0.726 68.186 68.868 0.073 0.000 0.865 234 T HN -0.011 nan 8.240 nan 0.000 0.496 235 S N 0.000 115.745 115.700 0.074 0.000 2.498 235 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 235 S CA 0.000 58.233 58.200 0.055 0.000 1.107 235 S CB 0.000 63.215 63.200 0.025 0.000 0.593 235 S HN 0.000 nan 8.310 nan 0.000 0.517