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 1gq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE L 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.040 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 K N 2.878 123.246 120.400 -0.053 0.000 2.218 2 K HA 0.759 5.079 4.320 -0.000 0.000 0.276 2 K C -0.328 176.200 176.600 -0.120 0.000 1.022 2 K CA -0.105 56.140 56.287 -0.070 0.000 0.946 2 K CB 1.006 33.468 32.500 -0.062 0.000 1.000 2 K HN 0.608 nan 8.250 nan 0.000 0.468 3 A N 3.369 126.120 122.820 -0.114 0.000 2.393 3 A HA 0.572 4.892 4.320 -0.000 0.000 0.306 3 A C -1.054 176.456 177.584 -0.124 0.000 1.050 3 A CA -0.741 51.206 52.037 -0.150 0.000 0.724 3 A CB 1.416 20.357 19.000 -0.098 0.000 1.248 3 A HN 0.600 nan 8.150 nan 0.000 0.424 4 V N 0.017 119.833 119.914 -0.163 0.000 3.001 4 V HA 0.824 4.944 4.120 -0.000 0.000 0.314 4 V C -0.655 175.455 176.094 0.027 0.000 1.099 4 V CA -0.912 61.366 62.300 -0.037 0.000 0.989 4 V CB 1.669 33.498 31.823 0.011 0.000 1.040 4 V HN 0.742 nan 8.190 nan 0.000 0.434 5 I N 2.367 122.987 120.570 0.083 0.000 2.412 5 I HA 0.650 4.820 4.170 -0.000 0.000 0.296 5 I C -0.785 175.435 176.117 0.172 0.000 0.987 5 I CA -0.934 60.421 61.300 0.092 0.000 1.180 5 I CB 2.065 40.078 38.000 0.021 0.000 1.340 5 I HN 0.477 nan 8.210 nan 0.000 0.455 6 V N 7.159 127.180 119.914 0.179 0.000 2.604 6 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 6 V C -0.246 175.947 176.094 0.165 0.000 1.043 6 V CA -0.501 61.923 62.300 0.206 0.000 0.888 6 V CB 2.249 34.184 31.823 0.187 0.000 0.995 6 V HN 0.468 nan 8.190 nan 0.000 0.429 7 I N 5.629 126.310 120.570 0.184 0.000 2.464 7 I HA 0.345 4.515 4.170 -0.000 0.000 0.277 7 I C -2.654 173.556 176.117 0.154 0.000 1.040 7 I CA -1.875 59.521 61.300 0.161 0.000 1.153 7 I CB 2.131 40.242 38.000 0.185 0.000 1.274 7 I HN 0.401 nan 8.210 nan 0.000 0.469 8 P HA 0.111 nan 4.420 nan 0.000 0.266 8 P C -0.487 176.876 177.300 0.104 0.000 1.215 8 P CA -0.020 63.139 63.100 0.097 0.000 0.763 8 P CB 0.818 32.555 31.700 0.063 0.000 0.806 9 A N 4.011 126.900 122.820 0.115 0.000 3.216 9 A HA 0.288 4.608 4.320 -0.000 0.000 0.321 9 A C 0.347 177.998 177.584 0.113 0.000 1.042 9 A CA -0.709 51.395 52.037 0.111 0.000 0.838 9 A CB 0.192 19.273 19.000 0.135 0.000 1.136 9 A HN 0.560 nan 8.150 nan 0.000 0.483 10 R N -0.188 120.371 120.500 0.099 0.000 2.641 10 R HA 0.287 4.627 4.340 -0.000 0.000 0.269 10 R C 0.276 176.645 176.300 0.115 0.000 1.074 10 R CA -0.192 55.978 56.100 0.116 0.000 1.133 10 R CB 0.455 30.814 30.300 0.098 0.000 1.029 10 R HN 0.479 nan 8.270 nan 0.000 0.488 11 Y N 2.311 122.640 120.300 0.049 0.000 2.201 11 Y HA 0.160 4.710 4.550 -0.000 0.000 0.292 11 Y C 1.278 177.201 175.900 0.038 0.000 1.119 11 Y CA 1.531 59.656 58.100 0.042 0.000 1.127 11 Y CB -0.371 38.109 38.460 0.034 0.000 1.019 11 Y HN 0.876 nan 8.280 nan 0.000 0.514 12 G N 1.141 110.071 108.800 0.217 0.000 2.248 12 G HA2 0.248 4.208 3.960 -0.000 0.000 0.260 12 G HA3 0.248 4.208 3.960 -0.000 0.000 0.260 12 G C -0.749 174.168 174.900 0.029 0.000 1.214 12 G CA 0.373 45.550 45.100 0.128 0.000 0.979 12 G HN 0.272 nan 8.290 nan 0.000 0.454 13 S N 1.428 117.118 115.700 -0.017 0.000 2.707 13 S HA 0.435 4.905 4.470 -0.000 0.000 0.303 13 S C 1.454 176.049 174.600 -0.007 0.000 1.132 13 S CA 0.029 58.215 58.200 -0.024 0.000 1.046 13 S CB 1.162 64.321 63.200 -0.068 0.000 1.004 13 S HN 0.914 nan 8.310 nan 0.000 0.483 14 S N 6.005 121.709 115.700 0.008 0.000 2.359 14 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 14 S C 1.747 176.349 174.600 0.004 0.000 1.038 14 S CA 0.721 58.928 58.200 0.012 0.000 1.051 14 S CB -0.515 62.694 63.200 0.016 0.000 0.944 14 S HN 0.783 nan 8.310 nan 0.000 0.433 15 R N 0.979 121.479 120.500 -0.000 0.000 2.150 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.197 15 R C 0.450 176.743 176.300 -0.012 0.000 1.084 15 R CA 0.760 56.858 56.100 -0.003 0.000 0.998 15 R CB -0.703 29.595 30.300 -0.003 0.000 0.737 15 R HN 0.328 nan 8.270 nan 0.000 0.503 16 L N 4.015 125.225 121.223 -0.022 0.000 2.268 16 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 16 L C -2.033 174.796 176.870 -0.068 0.000 1.064 16 L CA -2.109 52.711 54.840 -0.035 0.000 0.824 16 L CB 1.167 43.207 42.059 -0.032 0.000 1.202 16 L HN 0.147 nan 8.230 nan 0.000 0.433 17 P HA 0.013 nan 4.420 nan 0.000 0.269 17 P C 0.765 177.888 177.300 -0.295 0.000 1.209 17 P CA 0.339 63.351 63.100 -0.146 0.000 0.776 17 P CB 1.007 32.674 31.700 -0.055 0.000 0.876 18 G N 2.183 110.577 108.800 -0.677 0.000 2.258 18 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.274 18 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.274 18 G C 1.082 175.771 174.900 -0.351 0.000 1.021 18 G CA 0.754 45.299 45.100 -0.925 0.000 0.798 18 G HN 0.667 nan 8.290 nan 0.000 0.507 19 K N 0.465 120.724 120.400 -0.235 0.000 2.173 19 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 19 K C 0.467 177.034 176.600 -0.056 0.000 1.046 19 K CA 1.806 58.029 56.287 -0.107 0.000 0.929 19 K CB -0.214 32.241 32.500 -0.075 0.000 0.720 19 K HN 0.512 nan 8.250 nan 0.000 0.453 20 P HA -0.106 nan 4.420 nan 0.000 0.221 20 P C 0.851 178.184 177.300 0.056 0.000 1.155 20 P CA 1.068 64.182 63.100 0.024 0.000 0.812 20 P CB 0.035 31.765 31.700 0.050 0.000 0.801 21 L N -0.548 120.700 121.223 0.041 0.000 2.627 21 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 21 L C 1.107 178.013 176.870 0.061 0.000 1.144 21 L CA -0.232 54.658 54.840 0.082 0.000 0.892 21 L CB -0.707 41.424 42.059 0.121 0.000 1.039 21 L HN -0.101 nan 8.230 nan 0.000 0.442 22 L N 0.603 121.847 121.223 0.036 0.000 2.453 22 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 22 L C 0.551 177.451 176.870 0.051 0.000 1.182 22 L CA 0.059 54.917 54.840 0.031 0.000 0.858 22 L CB 0.314 42.379 42.059 0.010 0.000 1.120 22 L HN 0.072 nan 8.230 nan 0.000 0.474 23 D N 4.627 125.055 120.400 0.046 0.000 2.325 23 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 23 D C -0.574 175.761 176.300 0.057 0.000 1.196 23 D CA -0.169 53.866 54.000 0.058 0.000 0.866 23 D CB 0.834 41.661 40.800 0.044 0.000 1.101 23 D HN 0.315 nan 8.370 nan 0.000 0.476 24 I N 4.710 125.341 120.570 0.101 0.000 2.390 24 I HA 0.032 4.202 4.170 -0.000 0.000 0.283 24 I C 0.139 176.344 176.117 0.146 0.000 1.016 24 I CA -1.001 60.332 61.300 0.056 0.000 1.151 24 I CB 1.654 39.606 38.000 -0.080 0.000 1.293 24 I HN 0.324 nan 8.210 nan 0.000 0.458 25 V N 3.666 123.623 119.914 0.072 0.000 5.791 25 V HA -0.240 3.880 4.120 -0.000 0.000 0.241 25 V C 1.101 177.254 176.094 0.098 0.000 0.700 25 V CA 0.631 62.975 62.300 0.075 0.000 0.848 25 V CB -2.150 29.711 31.823 0.063 0.000 0.947 25 V HN 1.335 nan 8.190 nan 0.000 0.423 26 G N 2.390 111.224 108.800 0.056 0.000 2.322 26 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 26 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 26 G C 0.284 175.182 174.900 -0.002 0.000 0.992 26 G CA 1.163 46.278 45.100 0.026 0.000 0.624 26 G HN 1.210 nan 8.290 nan 0.000 0.543 27 K N 0.591 120.995 120.400 0.005 0.000 2.328 27 K HA 0.542 4.862 4.320 -0.000 0.000 0.246 27 K C -3.005 173.589 176.600 -0.010 0.000 0.955 27 K CA -2.301 53.909 56.287 -0.128 0.000 0.817 27 K CB 2.529 34.713 32.500 -0.526 0.000 1.208 27 K HN -0.084 nan 8.250 nan 0.000 0.432 28 P HA 0.073 nan 4.420 nan 0.000 0.276 28 P C 0.529 177.887 177.300 0.096 0.000 1.243 28 P CA -0.170 62.967 63.100 0.060 0.000 0.768 28 P CB 0.689 32.446 31.700 0.095 0.000 0.856 29 M N 4.457 124.147 119.600 0.151 0.000 2.345 29 M HA -0.310 4.170 4.480 -0.000 0.000 0.253 29 M C 1.624 178.010 176.300 0.143 0.000 1.068 29 M CA 2.302 57.703 55.300 0.168 0.000 1.069 29 M CB -0.679 31.971 32.600 0.082 0.000 1.292 29 M HN 0.302 nan 8.290 nan 0.000 0.430 30 I N 0.437 121.082 120.570 0.123 0.000 2.248 30 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 30 I C 2.357 178.532 176.117 0.097 0.000 1.107 30 I CA 2.277 63.671 61.300 0.157 0.000 1.373 30 I CB -0.655 37.479 38.000 0.223 0.000 1.055 30 I HN 0.607 nan 8.210 nan 0.000 0.418 31 Q N -0.708 119.007 119.800 -0.141 0.000 2.079 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 31 Q C 2.275 178.074 176.000 -0.335 0.000 0.974 31 Q CA 1.584 56.980 55.803 -0.679 0.000 0.840 31 Q CB -0.295 27.805 28.738 -1.064 0.000 0.898 31 Q HN 0.625 nan 8.270 nan 0.000 0.430 32 H N -0.462 118.517 119.070 -0.152 0.000 2.319 32 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 32 H C 2.252 177.559 175.328 -0.035 0.000 1.097 32 H CA 1.855 57.852 56.048 -0.085 0.000 1.285 32 H CB -0.115 29.614 29.762 -0.055 0.000 1.368 32 H HN 0.196 nan 8.280 nan 0.000 0.495 33 V N 0.591 120.584 119.914 0.133 0.000 2.295 33 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 33 V C 2.244 178.398 176.094 0.099 0.000 1.049 33 V CA 1.889 64.251 62.300 0.103 0.000 1.024 33 V CB -0.977 30.915 31.823 0.114 0.000 0.648 33 V HN 0.320 nan 8.190 nan 0.000 0.447 34 Y N 1.162 121.458 120.300 -0.007 0.000 2.070 34 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 34 Y C 2.680 178.560 175.900 -0.033 0.000 1.148 34 Y CA 2.328 60.434 58.100 0.009 0.000 1.125 34 Y CB -0.243 38.247 38.460 0.050 0.000 0.975 34 Y HN 0.307 nan 8.280 nan 0.000 0.492 35 E N -0.333 119.933 120.200 0.111 0.000 2.070 35 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 35 E C 2.272 178.864 176.600 -0.013 0.000 1.004 35 E CA 1.730 58.147 56.400 0.029 0.000 0.805 35 E CB -0.239 29.435 29.700 -0.042 0.000 0.744 35 E HN 0.493 nan 8.360 nan 0.000 0.451 36 R N 0.244 120.741 120.500 -0.004 0.000 2.096 36 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 36 R C 2.382 178.656 176.300 -0.043 0.000 1.127 36 R CA 1.031 57.124 56.100 -0.012 0.000 0.968 36 R CB -0.297 30.008 30.300 0.008 0.000 0.861 36 R HN 0.125 nan 8.270 nan 0.000 0.440 37 A N 1.345 124.123 122.820 -0.070 0.000 1.902 37 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 37 A C 2.144 179.647 177.584 -0.135 0.000 1.181 37 A CA 1.121 53.092 52.037 -0.109 0.000 0.623 37 A CB -0.536 18.366 19.000 -0.163 0.000 0.818 37 A HN 0.188 nan 8.150 nan 0.000 0.443 38 L N -0.720 120.402 121.223 -0.168 0.000 2.265 38 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 38 L C 2.457 179.282 176.870 -0.075 0.000 1.117 38 L CA 1.264 56.022 54.840 -0.136 0.000 0.782 38 L CB -0.483 41.514 42.059 -0.102 0.000 0.914 38 L HN 0.528 nan 8.230 nan 0.000 0.441 39 Q N -0.707 119.058 119.800 -0.058 0.000 2.451 39 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 39 Q C 0.276 176.251 176.000 -0.042 0.000 0.947 39 Q CA -0.033 55.745 55.803 -0.040 0.000 0.937 39 Q CB 0.291 29.011 28.738 -0.030 0.000 1.025 39 Q HN 0.264 nan 8.270 nan 0.000 0.511 40 V N 1.920 121.803 119.914 -0.051 0.000 2.470 40 V HA 0.219 4.339 4.120 -0.000 0.000 0.276 40 V C 0.392 176.458 176.094 -0.047 0.000 1.040 40 V CA -0.505 61.766 62.300 -0.049 0.000 1.008 40 V CB 0.550 32.341 31.823 -0.054 0.000 0.990 40 V HN 0.213 nan 8.190 nan 0.000 0.477 41 A N 4.139 126.934 122.820 -0.042 0.000 2.351 41 A HA 0.612 4.931 4.320 -0.000 0.000 0.257 41 A C 1.482 179.042 177.584 -0.041 0.000 1.087 41 A CA 0.418 52.432 52.037 -0.038 0.000 0.798 41 A CB 0.133 19.113 19.000 -0.033 0.000 1.033 41 A HN 2.054 nan 8.150 nan 0.000 0.488 42 G N -0.134 108.644 108.800 -0.036 0.000 2.199 42 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.254 42 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.254 42 G C 0.206 175.082 174.900 -0.040 0.000 0.982 42 G CA 0.222 45.300 45.100 -0.037 0.000 0.632 42 G HN 1.417 nan 8.290 nan 0.000 0.529 43 V N 0.898 120.787 119.914 -0.041 0.000 2.509 43 V HA 0.659 4.779 4.120 -0.000 0.000 0.284 43 V C 1.391 177.467 176.094 -0.031 0.000 1.047 43 V CA 0.497 62.772 62.300 -0.041 0.000 0.952 43 V CB 1.375 33.170 31.823 -0.046 0.000 0.988 43 V HN 0.752 nan 8.190 nan 0.000 0.469 44 A N 3.885 126.693 122.820 -0.020 0.000 2.044 44 A HA 0.276 4.596 4.320 -0.000 0.000 0.213 44 A C 0.692 178.286 177.584 0.017 0.000 1.169 44 A CA 0.530 52.565 52.037 -0.003 0.000 0.724 44 A CB 0.131 19.133 19.000 0.002 0.000 0.840 44 A HN 0.828 nan 8.150 nan 0.000 0.463 45 E N -1.576 118.646 120.200 0.036 0.000 2.392 45 E HA 0.518 4.868 4.350 -0.000 0.000 0.279 45 E C -1.962 174.665 176.600 0.046 0.000 0.964 45 E CA -0.667 55.769 56.400 0.060 0.000 0.777 45 E CB 2.613 32.461 29.700 0.247 0.000 1.249 45 E HN -0.066 nan 8.360 nan 0.000 0.449 46 V N 2.012 121.870 119.914 -0.095 0.000 2.409 46 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 46 V C -1.297 174.706 176.094 -0.151 0.000 1.017 46 V CA -0.713 61.494 62.300 -0.155 0.000 0.841 46 V CB 0.488 32.031 31.823 -0.467 0.000 1.003 46 V HN 0.579 nan 8.190 nan 0.000 0.426 47 W N 3.070 124.398 121.300 0.046 0.000 2.689 47 W HA 0.758 5.418 4.660 -0.000 0.000 0.340 47 W C -0.529 176.095 176.519 0.176 0.000 1.060 47 W CA -0.723 56.706 57.345 0.139 0.000 1.218 47 W CB 2.028 31.553 29.460 0.109 0.000 1.410 47 W HN 0.273 nan 8.180 nan 0.000 0.528 48 V N 2.977 123.161 119.914 0.449 0.000 2.417 48 V HA 0.679 4.799 4.120 -0.000 0.000 0.291 48 V C -0.091 176.183 176.094 0.300 0.000 1.024 48 V CA -1.178 61.327 62.300 0.340 0.000 0.861 48 V CB 1.072 33.076 31.823 0.300 0.000 0.985 48 V HN 0.616 nan 8.190 nan 0.000 0.436 49 A N 3.460 126.416 122.820 0.228 0.000 2.260 49 A HA 0.699 5.019 4.320 -0.000 0.000 0.312 49 A C 0.092 177.765 177.584 0.149 0.000 1.321 49 A CA -0.204 51.938 52.037 0.176 0.000 0.928 49 A CB 0.804 19.877 19.000 0.121 0.000 1.158 49 A HN 0.758 nan 8.150 nan 0.000 0.542 50 T N 0.192 114.831 114.554 0.142 0.000 2.942 50 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 50 T C 0.370 175.139 174.700 0.114 0.000 1.044 50 T CA 0.074 62.249 62.100 0.126 0.000 1.023 50 T CB 1.257 70.193 68.868 0.114 0.000 1.123 50 T HN 0.686 nan 8.240 nan 0.000 0.512 51 D N 0.445 120.913 120.400 0.113 0.000 2.461 51 D HA 0.127 4.767 4.640 -0.000 0.000 0.266 51 D C 0.225 176.567 176.300 0.070 0.000 1.085 51 D CA 0.018 54.074 54.000 0.093 0.000 0.887 51 D CB 0.062 40.924 40.800 0.104 0.000 1.309 51 D HN 0.501 nan 8.370 nan 0.000 0.498 52 D N 0.978 121.431 120.400 0.089 0.000 2.181 52 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 52 D C -1.688 174.624 176.300 0.020 0.000 1.020 52 D CA -1.933 52.088 54.000 0.035 0.000 0.891 52 D CB 3.225 44.048 40.800 0.038 0.000 1.187 52 D HN -0.171 nan 8.370 nan 0.000 0.443 53 P HA 0.009 nan 4.420 nan 0.000 0.224 53 P C 0.939 178.222 177.300 -0.029 0.000 1.157 53 P CA 0.429 63.514 63.100 -0.025 0.000 0.799 53 P CB 0.473 32.150 31.700 -0.038 0.000 0.809 54 R N -0.273 120.188 120.500 -0.064 0.000 2.293 54 R HA -0.000 4.340 4.340 -0.000 0.000 0.219 54 R C 1.897 178.237 176.300 0.067 0.000 1.091 54 R CA 0.625 56.702 56.100 -0.039 0.000 1.004 54 R CB -0.451 29.748 30.300 -0.169 0.000 0.865 54 R HN 0.175 nan 8.270 nan 0.000 0.469 55 V N -0.093 119.875 119.914 0.090 0.000 2.690 55 V HA -0.098 4.022 4.120 -0.000 0.000 0.240 55 V C 2.197 178.307 176.094 0.027 0.000 1.078 55 V CA 1.036 63.404 62.300 0.114 0.000 1.102 55 V CB -0.154 31.766 31.823 0.162 0.000 0.800 55 V HN 0.270 nan 8.190 nan 0.000 0.479 56 E N 0.096 120.304 120.200 0.013 0.000 2.118 56 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 56 E C 2.171 178.722 176.600 -0.082 0.000 0.992 56 E CA 1.467 57.851 56.400 -0.028 0.000 0.804 56 E CB 0.034 29.733 29.700 -0.002 0.000 0.741 56 E HN 0.493 nan 8.360 nan 0.000 0.458 57 Q N -0.052 119.712 119.800 -0.060 0.000 2.123 57 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 57 Q C 2.103 178.040 176.000 -0.105 0.000 0.966 57 Q CA 1.313 57.071 55.803 -0.075 0.000 0.845 57 Q CB -0.402 28.309 28.738 -0.045 0.000 0.907 57 Q HN 0.392 nan 8.270 nan 0.000 0.439 58 A N 0.373 123.151 122.820 -0.070 0.000 1.902 58 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 58 A C 2.440 179.876 177.584 -0.246 0.000 1.181 58 A CA 1.553 53.559 52.037 -0.052 0.000 0.623 58 A CB -0.647 18.385 19.000 0.052 0.000 0.818 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 V N -0.160 119.526 119.914 -0.381 0.000 2.270 59 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 59 V C 2.634 178.079 176.094 -1.082 0.000 1.043 59 V CA 2.295 64.035 62.300 -0.933 0.000 1.014 59 V CB -1.015 30.515 31.823 -0.489 0.000 0.645 59 V HN 0.651 nan 8.190 nan 0.000 0.447 60 Q N -0.104 119.374 119.800 -0.537 0.000 2.181 60 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 60 Q C 2.379 178.159 176.000 -0.366 0.000 0.980 60 Q CA 1.685 57.251 55.803 -0.395 0.000 0.862 60 Q CB -0.524 28.085 28.738 -0.215 0.000 0.905 60 Q HN 0.679 nan 8.270 nan 0.000 0.429 61 A N 1.485 124.112 122.820 -0.322 0.000 1.884 61 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 61 A C 1.689 179.204 177.584 -0.114 0.000 1.197 61 A CA 1.953 53.889 52.037 -0.168 0.000 0.637 61 A CB -1.052 17.898 19.000 -0.083 0.000 0.827 61 A HN 0.615 nan 8.150 nan 0.000 0.450 62 F N -1.431 118.439 119.950 -0.134 0.000 2.731 62 F HA 0.496 5.023 4.527 -0.000 0.000 0.304 62 F C 1.156 176.847 175.800 -0.181 0.000 1.133 62 F CA -0.339 57.571 58.000 -0.150 0.000 1.380 62 F CB -0.986 37.912 39.000 -0.171 0.000 1.079 62 F HN 0.456 nan 8.300 nan 0.000 0.550 63 G N 0.333 108.985 108.800 -0.246 0.000 2.198 63 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.257 63 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.257 63 G C 0.484 175.212 174.900 -0.287 0.000 1.042 63 G CA -0.170 44.809 45.100 -0.200 0.000 0.791 63 G HN 0.980 nan 8.290 nan 0.000 0.502 64 G N -0.640 107.753 108.800 -0.679 0.000 2.451 64 G HA2 0.559 4.519 3.960 -0.000 0.000 0.303 64 G HA3 0.559 4.519 3.960 -0.000 0.000 0.303 64 G C 0.145 174.815 174.900 -0.384 0.000 1.166 64 G CA -0.792 43.844 45.100 -0.773 0.000 0.884 64 G HN 0.226 nan 8.290 nan 0.000 0.514 65 K N 0.672 120.982 120.400 -0.150 0.000 2.363 65 K HA 0.312 4.632 4.320 -0.000 0.000 0.289 65 K C 0.005 176.526 176.600 -0.132 0.000 1.063 65 K CA 0.030 56.089 56.287 -0.381 0.000 0.967 65 K CB 1.100 33.053 32.500 -0.912 0.000 0.987 65 K HN 0.459 nan 8.250 nan 0.000 0.473 66 A N 5.352 128.133 122.820 -0.065 0.000 2.394 66 A HA 0.367 4.687 4.320 -0.000 0.000 0.333 66 A C -0.282 177.450 177.584 0.247 0.000 1.397 66 A CA -0.698 51.385 52.037 0.077 0.000 0.884 66 A CB 0.014 18.991 19.000 -0.039 0.000 1.147 66 A HN 0.812 nan 8.150 nan 0.000 0.505 67 I N 3.661 124.471 120.570 0.401 0.000 2.312 67 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 67 I C -0.322 175.901 176.117 0.176 0.000 1.008 67 I CA -0.916 60.581 61.300 0.329 0.000 1.226 67 I CB 0.790 38.954 38.000 0.273 0.000 1.371 67 I HN 0.481 nan 8.210 nan 0.000 0.468 68 M N 6.579 126.251 119.600 0.121 0.000 2.239 68 M HA 0.211 4.691 4.480 -0.000 0.000 0.348 68 M C 0.261 176.605 176.300 0.073 0.000 1.239 68 M CA 0.287 55.637 55.300 0.084 0.000 1.114 68 M CB 0.441 33.076 32.600 0.057 0.000 1.641 68 M HN 0.663 nan 8.290 nan 0.000 0.453 69 T N 1.131 115.733 114.554 0.079 0.000 2.865 69 T HA 0.604 4.954 4.350 -0.000 0.000 0.294 69 T C -0.020 174.713 174.700 0.055 0.000 1.119 69 T CA -1.182 60.972 62.100 0.089 0.000 1.007 69 T CB 1.659 70.619 68.868 0.153 0.000 1.225 69 T HN 0.616 nan 8.240 nan 0.000 0.515 70 R N 1.827 122.325 120.500 -0.003 0.000 2.638 70 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 70 R C 0.985 177.221 176.300 -0.107 0.000 1.006 70 R CA 0.079 56.098 56.100 -0.135 0.000 1.088 70 R CB 0.194 30.280 30.300 -0.357 0.000 0.950 70 R HN 0.770 nan 8.270 nan 0.000 0.419 71 N N 1.750 120.405 118.700 -0.076 0.000 2.276 71 N HA -0.061 4.679 4.740 -0.000 0.000 0.212 71 N C -0.378 175.110 175.510 -0.036 0.000 1.127 71 N CA 0.219 53.257 53.050 -0.020 0.000 0.834 71 N CB 0.297 38.784 38.487 0.000 0.000 1.014 71 N HN 0.582 nan 8.380 nan 0.000 0.491 72 D N -1.751 118.578 120.400 -0.118 0.000 2.422 72 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 72 D C 0.271 176.550 176.300 -0.035 0.000 1.047 72 D CA -0.061 53.887 54.000 -0.087 0.000 0.885 72 D CB -0.579 40.150 40.800 -0.119 0.000 1.035 72 D HN 0.049 nan 8.370 nan 0.000 0.502 73 H N 1.554 120.634 119.070 0.017 0.000 3.193 73 H HA -0.062 4.494 4.556 -0.000 0.000 0.306 73 H C 1.384 176.724 175.328 0.020 0.000 0.960 73 H CA 1.251 57.309 56.048 0.017 0.000 1.375 73 H CB 0.653 30.423 29.762 0.015 0.000 1.321 73 H HN 0.585 nan 8.280 nan 0.000 0.578 74 E N 1.610 121.907 120.200 0.161 0.000 2.318 74 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 74 E C -0.006 176.638 176.600 0.073 0.000 0.998 74 E CA 0.393 56.849 56.400 0.092 0.000 0.859 74 E CB 0.439 30.180 29.700 0.069 0.000 0.812 74 E HN 0.430 nan 8.360 nan 0.000 0.492 75 S N -1.481 114.256 115.700 0.062 0.000 2.579 75 S HA 0.543 5.013 4.470 -0.000 0.000 0.272 75 S C 0.996 175.567 174.600 -0.049 0.000 1.141 75 S CA -0.569 57.640 58.200 0.015 0.000 0.843 75 S CB 1.178 64.385 63.200 0.011 0.000 1.122 75 S HN 0.057 nan 8.310 nan 0.000 0.468 76 G N 1.526 110.301 108.800 -0.041 0.000 2.545 76 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 76 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 76 G C 1.221 176.017 174.900 -0.172 0.000 1.218 76 G CA 1.747 46.805 45.100 -0.070 0.000 0.787 76 G HN 0.894 nan 8.290 nan 0.000 0.571 77 T N 1.093 115.531 114.554 -0.193 0.000 2.701 77 T HA -0.232 4.118 4.350 -0.000 0.000 0.265 77 T C 1.918 176.342 174.700 -0.461 0.000 1.032 77 T CA 1.854 63.718 62.100 -0.393 0.000 1.158 77 T CB -0.439 68.141 68.868 -0.479 0.000 0.854 77 T HN 0.319 nan 8.240 nan 0.000 0.463 78 D N 0.392 120.599 120.400 -0.322 0.000 2.077 78 D HA -0.092 4.548 4.640 -0.000 0.000 0.193 78 D C 2.273 178.187 176.300 -0.643 0.000 0.989 78 D CA 1.060 54.859 54.000 -0.335 0.000 0.831 78 D CB -0.426 40.280 40.800 -0.157 0.000 0.979 78 D HN 0.331 nan 8.370 nan 0.000 0.449 79 R N 0.485 120.430 120.500 -0.924 0.000 2.154 79 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 79 R C 2.361 178.446 176.300 -0.358 0.000 1.155 79 R CA 0.963 56.564 56.100 -0.833 0.000 0.979 79 R CB -0.356 29.730 30.300 -0.355 0.000 0.869 79 R HN 0.128 nan 8.270 nan 0.000 0.452 80 L N 0.280 121.309 121.223 -0.323 0.000 2.056 80 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 80 L C 2.055 178.712 176.870 -0.355 0.000 1.078 80 L CA 1.435 56.111 54.840 -0.274 0.000 0.749 80 L CB -0.366 41.525 42.059 -0.279 0.000 0.901 80 L HN -0.019 nan 8.230 nan 0.000 0.433 81 V N 0.062 119.741 119.914 -0.392 0.000 2.282 81 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 81 V C 2.635 178.613 176.094 -0.194 0.000 1.057 81 V CA 2.178 64.266 62.300 -0.354 0.000 1.032 81 V CB -0.785 30.914 31.823 -0.207 0.000 0.645 81 V HN 0.616 nan 8.190 nan 0.000 0.447 82 E N -0.110 120.062 120.200 -0.047 0.000 2.160 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 82 E C 2.053 178.661 176.600 0.013 0.000 0.991 82 E CA 1.625 58.090 56.400 0.107 0.000 0.810 82 E CB 0.057 29.865 29.700 0.179 0.000 0.742 82 E HN 0.518 nan 8.360 nan 0.000 0.466 83 V N 1.457 121.306 119.914 -0.108 0.000 2.788 83 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 83 V C 2.303 178.260 176.094 -0.228 0.000 1.068 83 V CA 1.181 63.387 62.300 -0.157 0.000 1.090 83 V CB -0.238 31.503 31.823 -0.138 0.000 0.710 83 V HN 0.429 nan 8.190 nan 0.000 0.467 84 M N -0.053 119.310 119.600 -0.395 0.000 2.374 84 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 84 M C 2.014 178.096 176.300 -0.363 0.000 1.067 84 M CA 1.811 56.739 55.300 -0.619 0.000 1.103 84 M CB -0.857 31.146 32.600 -0.993 0.000 1.402 84 M HN 0.423 nan 8.290 nan 0.000 0.444 85 H N 0.143 119.115 119.070 -0.163 0.000 2.502 85 H HA 0.062 4.618 4.556 -0.000 0.000 0.283 85 H C 1.455 176.734 175.328 -0.082 0.000 1.015 85 H CA 1.050 57.039 56.048 -0.098 0.000 1.298 85 H CB 0.237 29.950 29.762 -0.082 0.000 1.411 85 H HN 0.495 nan 8.280 nan 0.000 0.556 86 K N 0.294 120.685 120.400 -0.015 0.000 2.365 86 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 86 K C 0.170 176.690 176.600 -0.134 0.000 1.079 86 K CA 0.175 56.418 56.287 -0.074 0.000 0.979 86 K CB 1.443 33.871 32.500 -0.119 0.000 0.929 86 K HN -0.136 nan 8.250 nan 0.000 0.523 87 V N 3.127 122.938 119.914 -0.171 0.000 2.311 87 V HA 0.137 4.257 4.120 -0.000 0.000 0.275 87 V C -0.320 175.801 176.094 0.045 0.000 1.022 87 V CA -0.864 61.336 62.300 -0.166 0.000 0.830 87 V CB 0.964 32.534 31.823 -0.420 0.000 1.012 87 V HN 0.180 nan 8.190 nan 0.000 0.452 88 E N 4.152 124.374 120.200 0.035 0.000 2.384 88 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 88 E C -0.135 176.458 176.600 -0.012 0.000 1.012 88 E CA 0.253 56.691 56.400 0.063 0.000 0.901 88 E CB 0.925 30.646 29.700 0.036 0.000 0.967 88 E HN 0.941 nan 8.360 nan 0.000 0.435 89 A N 3.925 126.708 122.820 -0.062 0.000 2.569 89 A HA 0.201 4.521 4.320 -0.000 0.000 0.292 89 A C -0.543 176.892 177.584 -0.248 0.000 1.032 89 A CA -0.591 51.259 52.037 -0.311 0.000 0.669 89 A CB 1.051 19.581 19.000 -0.783 0.000 1.290 89 A HN 0.727 nan 8.150 nan 0.000 0.422 90 D N -0.054 120.225 120.400 -0.202 0.000 2.240 90 D HA 0.176 4.816 4.640 -0.000 0.000 0.206 90 D C 0.225 176.477 176.300 -0.081 0.000 0.963 90 D CA 1.415 55.367 54.000 -0.079 0.000 0.863 90 D CB 0.424 41.196 40.800 -0.047 0.000 0.973 90 D HN 0.495 nan 8.370 nan 0.000 0.501 91 I N 0.674 121.115 120.570 -0.215 0.000 2.466 91 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 91 I C -1.285 174.665 176.117 -0.277 0.000 1.026 91 I CA -0.815 60.411 61.300 -0.124 0.000 1.078 91 I CB 1.834 39.794 38.000 -0.067 0.000 1.249 91 I HN -0.246 nan 8.210 nan 0.000 0.429 92 Y N 6.123 126.459 120.300 0.061 0.000 2.352 92 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 92 Y C -0.003 175.950 175.900 0.090 0.000 0.992 92 Y CA -0.649 57.495 58.100 0.073 0.000 1.100 92 Y CB 1.699 40.205 38.460 0.078 0.000 1.192 92 Y HN 0.309 nan 8.280 nan 0.000 0.458 93 I N 4.039 124.715 120.570 0.176 0.000 2.378 93 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 93 I C -0.437 175.770 176.117 0.150 0.000 0.992 93 I CA -0.739 60.629 61.300 0.113 0.000 1.154 93 I CB 1.362 39.383 38.000 0.035 0.000 1.315 93 I HN 0.636 nan 8.210 nan 0.000 0.448 94 N N 8.765 127.562 118.700 0.162 0.000 2.485 94 N HA 0.340 5.080 4.740 -0.000 0.000 0.243 94 N C -1.554 174.030 175.510 0.124 0.000 0.987 94 N CA -0.378 52.779 53.050 0.177 0.000 0.940 94 N CB 1.035 39.686 38.487 0.273 0.000 1.122 94 N HN 0.578 nan 8.380 nan 0.000 0.509 95 L N 2.811 124.091 121.223 0.095 0.000 2.272 95 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 95 L C 0.447 177.362 176.870 0.074 0.000 1.032 95 L CA -0.907 53.970 54.840 0.062 0.000 0.810 95 L CB 1.637 43.723 42.059 0.046 0.000 1.205 95 L HN 0.393 nan 8.230 nan 0.000 0.422 96 Q N 1.573 121.408 119.800 0.058 0.000 2.454 96 Q HA 0.086 4.426 4.340 -0.000 0.000 0.247 96 Q C 1.053 177.090 176.000 0.062 0.000 1.028 96 Q CA 0.345 56.184 55.803 0.060 0.000 0.910 96 Q CB 0.836 29.599 28.738 0.042 0.000 1.276 96 Q HN 0.816 nan 8.270 nan 0.000 0.489 97 G N 0.820 109.661 108.800 0.068 0.000 2.777 97 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.211 97 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.211 97 G C 0.421 175.355 174.900 0.056 0.000 1.149 97 G CA 0.356 45.502 45.100 0.077 0.000 0.785 97 G HN 0.688 nan 8.290 nan 0.000 0.536 98 D N 0.339 120.760 120.400 0.036 0.000 2.336 98 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 98 D C -0.078 176.227 176.300 0.007 0.000 1.120 98 D CA -0.038 53.973 54.000 0.018 0.000 0.839 98 D CB 0.093 40.899 40.800 0.010 0.000 0.932 98 D HN 0.298 nan 8.370 nan 0.000 0.509 99 E N 1.710 121.917 120.200 0.012 0.000 2.795 99 E HA 0.151 4.501 4.350 -0.000 0.000 0.226 99 E C -1.976 174.624 176.600 -0.001 0.000 1.088 99 E CA -1.608 54.790 56.400 -0.003 0.000 0.812 99 E CB 1.728 31.425 29.700 -0.006 0.000 1.328 99 E HN 0.101 nan 8.360 nan 0.000 0.410 100 P HA -0.044 nan 4.420 nan 0.000 0.245 100 P C 0.527 177.793 177.300 -0.056 0.000 1.212 100 P CA 0.546 63.628 63.100 -0.030 0.000 0.774 100 P CB 0.258 31.894 31.700 -0.107 0.000 0.999 101 M N -0.064 119.507 119.600 -0.049 0.000 2.869 101 M HA 0.222 4.702 4.480 -0.000 0.000 0.353 101 M C 0.101 176.383 176.300 -0.029 0.000 1.224 101 M CA -1.047 54.225 55.300 -0.047 0.000 0.917 101 M CB 0.189 32.754 32.600 -0.057 0.000 1.322 101 M HN -0.200 nan 8.290 nan 0.000 0.516 102 I N 0.998 121.557 120.570 -0.018 0.000 2.836 102 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 102 I C -0.016 176.090 176.117 -0.019 0.000 1.174 102 I CA 0.433 61.723 61.300 -0.017 0.000 1.405 102 I CB 0.531 38.524 38.000 -0.011 0.000 1.385 102 I HN 0.240 nan 8.210 nan 0.000 0.594 103 R N 7.711 128.197 120.500 -0.022 0.000 2.215 103 R HA 0.274 4.614 4.340 -0.000 0.000 0.337 103 R C -1.883 174.401 176.300 -0.026 0.000 1.010 103 R CA -1.427 54.659 56.100 -0.023 0.000 0.871 103 R CB 0.751 31.036 30.300 -0.024 0.000 1.134 103 R HN 0.486 nan 8.270 nan 0.000 0.477 104 P HA -0.227 nan 4.420 nan 0.000 0.218 104 P C 0.845 178.124 177.300 -0.035 0.000 1.147 104 P CA 1.207 64.288 63.100 -0.031 0.000 0.827 104 P CB 0.320 32.004 31.700 -0.028 0.000 0.778 105 R N -0.894 119.587 120.500 -0.031 0.000 2.119 105 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 105 R C 1.624 177.901 176.300 -0.038 0.000 1.088 105 R CA 0.978 57.059 56.100 -0.033 0.000 0.984 105 R CB -1.426 28.860 30.300 -0.024 0.000 0.884 105 R HN 0.303 nan 8.270 nan 0.000 0.447 106 D N 0.455 120.835 120.400 -0.034 0.000 2.117 106 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 106 D C 1.982 178.246 176.300 -0.060 0.000 0.982 106 D CA 0.962 54.941 54.000 -0.034 0.000 0.828 106 D CB -0.087 40.700 40.800 -0.022 0.000 0.967 106 D HN -0.049 nan 8.370 nan 0.000 0.464 107 V N 1.533 121.412 119.914 -0.059 0.000 2.343 107 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 107 V C 2.295 178.333 176.094 -0.093 0.000 1.051 107 V CA 1.591 63.848 62.300 -0.072 0.000 1.036 107 V CB -0.503 31.287 31.823 -0.056 0.000 0.654 107 V HN 0.202 nan 8.190 nan 0.000 0.451 108 E N 0.025 120.177 120.200 -0.081 0.000 2.110 108 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 108 E C 2.286 178.812 176.600 -0.123 0.000 0.988 108 E CA 1.806 58.154 56.400 -0.087 0.000 0.804 108 E CB -0.317 29.345 29.700 -0.063 0.000 0.745 108 E HN 0.604 nan 8.360 nan 0.000 0.458 109 T N 1.745 116.221 114.554 -0.129 0.000 2.746 109 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 109 T C 1.888 176.354 174.700 -0.389 0.000 1.039 109 T CA 0.824 62.813 62.100 -0.186 0.000 1.142 109 T CB -0.242 68.562 68.868 -0.108 0.000 0.866 109 T HN 0.039 nan 8.240 nan 0.000 0.444 110 L N 1.289 122.311 121.223 -0.335 0.000 1.989 110 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 110 L C 2.266 178.917 176.870 -0.366 0.000 1.071 110 L CA 1.552 56.142 54.840 -0.415 0.000 0.749 110 L CB -0.664 41.270 42.059 -0.207 0.000 0.890 110 L HN 0.288 nan 8.230 nan 0.000 0.431 111 L N -1.194 119.896 121.223 -0.221 0.000 2.131 111 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 111 L C 2.462 179.236 176.870 -0.160 0.000 1.092 111 L CA 1.444 56.191 54.840 -0.155 0.000 0.759 111 L CB -0.301 41.695 42.059 -0.105 0.000 0.903 111 L HN 0.441 nan 8.230 nan 0.000 0.435 112 Q N 0.287 119.970 119.800 -0.195 0.000 2.119 112 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 112 Q C 2.044 177.945 176.000 -0.166 0.000 0.972 112 Q CA 1.889 57.602 55.803 -0.150 0.000 0.847 112 Q CB -0.631 28.027 28.738 -0.133 0.000 0.903 112 Q HN 0.549 nan 8.270 nan 0.000 0.433 113 G N 0.160 108.739 108.800 -0.369 0.000 2.421 113 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 113 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 113 G C 1.297 176.182 174.900 -0.025 0.000 1.171 113 G CA 1.109 46.039 45.100 -0.285 0.000 0.775 113 G HN 0.277 nan 8.290 nan 0.000 0.543 114 M N 0.432 119.984 119.600 -0.080 0.000 2.117 114 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 114 M C 2.634 178.937 176.300 0.006 0.000 1.065 114 M CA 1.149 56.447 55.300 -0.003 0.000 1.114 114 M CB -0.947 31.639 32.600 -0.024 0.000 1.361 114 M HN 0.240 nan 8.290 nan 0.000 0.408 115 R N 0.052 120.539 120.500 -0.022 0.000 2.073 115 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 115 R C 1.573 177.879 176.300 0.009 0.000 1.120 115 R CA 1.180 57.274 56.100 -0.010 0.000 0.967 115 R CB -0.448 29.837 30.300 -0.026 0.000 0.862 115 R HN 0.354 nan 8.270 nan 0.000 0.436 116 D N 0.431 120.842 120.400 0.018 0.000 2.310 116 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 116 D C -0.055 176.276 176.300 0.052 0.000 0.965 116 D CA 1.195 55.218 54.000 0.039 0.000 0.879 116 D CB -0.015 40.821 40.800 0.060 0.000 0.921 116 D HN 0.069 nan 8.370 nan 0.000 0.510 117 D N -1.553 118.884 120.400 0.062 0.000 2.330 117 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 117 D C -2.135 174.199 176.300 0.057 0.000 1.306 117 D CA -1.929 52.110 54.000 0.064 0.000 0.956 117 D CB 1.643 42.495 40.800 0.087 0.000 1.261 117 D HN -0.214 nan 8.370 nan 0.000 0.544 118 P HA -0.064 nan 4.420 nan 0.000 0.216 118 P C 1.007 178.336 177.300 0.048 0.000 1.150 118 P CA 1.000 64.124 63.100 0.040 0.000 0.837 118 P CB 0.308 32.027 31.700 0.031 0.000 0.786 119 A N -1.319 121.531 122.820 0.049 0.000 2.239 119 A HA -0.001 4.319 4.320 -0.000 0.000 0.209 119 A C 0.911 178.533 177.584 0.064 0.000 1.171 119 A CA 0.061 52.129 52.037 0.052 0.000 0.768 119 A CB -1.229 17.797 19.000 0.044 0.000 0.790 119 A HN 0.165 nan 8.150 nan 0.000 0.478 120 L N 0.485 121.753 121.223 0.075 0.000 2.325 120 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 120 L C -1.742 175.189 176.870 0.101 0.000 1.089 120 L CA -1.635 53.261 54.840 0.093 0.000 0.836 120 L CB 1.009 43.137 42.059 0.116 0.000 1.184 120 L HN -0.031 nan 8.230 nan 0.000 0.444 121 P HA -0.073 nan 4.420 nan 0.000 0.214 121 P C -0.693 176.696 177.300 0.149 0.000 1.162 121 P CA 0.894 64.068 63.100 0.124 0.000 0.879 121 P CB 0.247 32.020 31.700 0.122 0.000 0.786 122 V N -1.890 118.110 119.914 0.144 0.000 2.888 122 V HA 0.685 4.805 4.120 -0.000 0.000 0.309 122 V C -0.669 175.510 176.094 0.143 0.000 1.114 122 V CA -1.013 61.358 62.300 0.119 0.000 0.940 122 V CB 2.000 33.903 31.823 0.133 0.000 1.021 122 V HN 0.022 nan 8.190 nan 0.000 0.426 123 A N 2.121 125.008 122.820 0.113 0.000 2.374 123 A HA 0.973 5.293 4.320 -0.000 0.000 0.317 123 A C -0.419 177.258 177.584 0.155 0.000 1.094 123 A CA -0.510 51.651 52.037 0.207 0.000 0.765 123 A CB 2.182 21.275 19.000 0.156 0.000 1.268 123 A HN 0.855 nan 8.150 nan 0.000 0.438 124 T N 0.555 115.249 114.554 0.234 0.000 2.787 124 T HA 0.650 5.000 4.350 -0.000 0.000 0.297 124 T C -1.314 173.500 174.700 0.191 0.000 1.221 124 T CA -0.421 61.742 62.100 0.106 0.000 1.006 124 T CB 0.775 69.725 68.868 0.137 0.000 1.328 124 T HN 0.569 nan 8.240 nan 0.000 0.509 125 L N 1.380 122.656 121.223 0.089 0.000 2.313 125 L HA 0.896 5.236 4.340 -0.000 0.000 0.268 125 L C -0.237 176.722 176.870 0.147 0.000 1.010 125 L CA -0.958 53.955 54.840 0.121 0.000 0.814 125 L CB 1.911 43.991 42.059 0.036 0.000 1.304 125 L HN 1.007 nan 8.230 nan 0.000 0.441 126 C N -0.645 118.730 119.300 0.124 0.000 3.321 126 C HA 0.879 5.339 4.460 -0.000 0.000 0.329 126 C C -1.088 173.964 174.990 0.103 0.000 1.394 126 C CA -0.702 58.363 59.018 0.078 0.000 1.291 126 C CB 1.395 29.174 27.740 0.065 0.000 1.606 126 C HN 1.003 nan 8.230 nan 0.000 0.463 127 H N -0.058 119.039 119.070 0.046 0.000 3.064 127 H HA 0.785 5.341 4.556 -0.000 0.000 0.352 127 H C -0.535 174.814 175.328 0.035 0.000 1.260 127 H CA 0.143 56.210 56.048 0.031 0.000 1.160 127 H CB 0.747 30.521 29.762 0.020 0.000 1.879 127 H HN 1.450 nan 8.280 nan 0.000 0.544 128 A N 2.253 125.239 122.820 0.278 0.000 2.483 128 A HA 0.539 4.859 4.320 -0.000 0.000 0.238 128 A C 0.255 178.003 177.584 0.273 0.000 1.070 128 A CA 0.338 52.492 52.037 0.194 0.000 0.770 128 A CB -0.620 18.450 19.000 0.117 0.000 1.008 128 A HN 0.973 nan 8.150 nan 0.000 0.497 129 I N -1.002 119.674 120.570 0.176 0.000 2.913 129 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 129 I C 0.048 176.259 176.117 0.156 0.000 1.246 129 I CA -0.687 60.710 61.300 0.162 0.000 1.010 129 I CB 2.042 40.106 38.000 0.106 0.000 1.259 129 I HN 0.670 nan 8.210 nan 0.000 0.434 130 S N 3.108 118.874 115.700 0.110 0.000 2.596 130 S HA 0.449 4.919 4.470 -0.000 0.000 0.260 130 S C 1.154 175.810 174.600 0.093 0.000 1.336 130 S CA 0.006 58.269 58.200 0.105 0.000 0.993 130 S CB 1.439 64.671 63.200 0.054 0.000 0.923 130 S HN 1.080 nan 8.310 nan 0.000 0.567 131 A N 0.699 123.590 122.820 0.119 0.000 2.168 131 A HA 0.366 4.686 4.320 -0.000 0.000 0.215 131 A C 2.122 179.614 177.584 -0.154 0.000 1.152 131 A CA 0.984 52.988 52.037 -0.056 0.000 0.716 131 A CB -1.257 17.843 19.000 0.166 0.000 0.794 131 A HN 1.210 nan 8.150 nan 0.000 0.465 132 A N -0.367 122.416 122.820 -0.061 0.000 1.975 132 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 132 A C 1.897 179.440 177.584 -0.069 0.000 1.170 132 A CA 1.122 53.125 52.037 -0.057 0.000 0.656 132 A CB -0.205 18.783 19.000 -0.021 0.000 0.821 132 A HN 0.524 nan 8.150 nan 0.000 0.449 133 E N -0.185 119.978 120.200 -0.060 0.000 2.158 133 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 133 E C 2.003 178.541 176.600 -0.103 0.000 0.982 133 E CA 0.733 57.104 56.400 -0.049 0.000 0.823 133 E CB -0.146 29.553 29.700 -0.000 0.000 0.766 133 E HN 0.554 nan 8.360 nan 0.000 0.468 134 A N 1.089 123.782 122.820 -0.212 0.000 2.239 134 A HA 0.097 4.417 4.320 -0.000 0.000 0.209 134 A C 2.133 179.552 177.584 -0.275 0.000 1.171 134 A CA 1.065 52.900 52.037 -0.337 0.000 0.768 134 A CB -0.233 18.244 19.000 -0.872 0.000 0.790 134 A HN 0.239 nan 8.150 nan 0.000 0.478 135 A N 0.331 123.035 122.820 -0.193 0.000 1.898 135 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 135 A C 0.895 178.436 177.584 -0.072 0.000 1.183 135 A CA 0.326 52.287 52.037 -0.126 0.000 0.622 135 A CB -0.250 18.693 19.000 -0.095 0.000 0.824 135 A HN 0.506 nan 8.150 nan 0.000 0.444 136 E N 1.303 121.468 120.200 -0.058 0.000 2.415 136 E HA 0.074 4.424 4.350 -0.000 0.000 0.260 136 E C -2.044 174.543 176.600 -0.022 0.000 1.016 136 E CA -1.493 54.889 56.400 -0.031 0.000 0.924 136 E CB 0.222 29.909 29.700 -0.022 0.000 0.961 136 E HN 0.345 nan 8.360 nan 0.000 0.459 137 P HA -0.158 nan 4.420 nan 0.000 0.223 137 P C 1.333 178.640 177.300 0.012 0.000 1.151 137 P CA 0.999 64.102 63.100 0.006 0.000 0.787 137 P CB 0.219 31.927 31.700 0.013 0.000 0.788 138 S N -1.304 114.400 115.700 0.008 0.000 2.419 138 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 138 S C 1.124 175.732 174.600 0.014 0.000 1.016 138 S CA 0.804 59.011 58.200 0.012 0.000 0.974 138 S CB -1.719 61.486 63.200 0.008 0.000 0.786 138 S HN 0.079 nan 8.310 nan 0.000 0.492 139 T N 2.589 117.146 114.554 0.005 0.000 2.897 139 T HA 0.514 4.864 4.350 -0.000 0.000 0.294 139 T C -0.513 174.199 174.700 0.020 0.000 1.004 139 T CA -0.419 61.683 62.100 0.004 0.000 1.106 139 T CB 1.436 70.295 68.868 -0.015 0.000 0.949 139 T HN 0.117 nan 8.240 nan 0.000 0.520 140 V N 4.519 124.461 119.914 0.047 0.000 2.370 140 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 140 V C 0.062 176.213 176.094 0.095 0.000 1.023 140 V CA -0.931 61.425 62.300 0.094 0.000 0.857 140 V CB 1.421 33.355 31.823 0.185 0.000 0.985 140 V HN 0.662 nan 8.190 nan 0.000 0.443 141 K N 2.802 123.237 120.400 0.059 0.000 2.090 141 K HA 0.781 5.101 4.320 -0.000 0.000 0.249 141 K C -0.679 175.901 176.600 -0.034 0.000 0.995 141 K CA -0.453 55.857 56.287 0.038 0.000 0.914 141 K CB 1.928 34.468 32.500 0.066 0.000 1.057 141 K HN 0.458 nan 8.250 nan 0.000 0.462 142 V N 0.913 120.758 119.914 -0.115 0.000 2.971 142 V HA 0.663 4.783 4.120 -0.000 0.000 0.309 142 V C -1.732 174.219 176.094 -0.239 0.000 1.130 142 V CA -0.717 61.360 62.300 -0.373 0.000 0.964 142 V CB 2.218 33.705 31.823 -0.559 0.000 1.029 142 V HN 0.389 nan 8.190 nan 0.000 0.427 143 V N 6.105 125.860 119.914 -0.265 0.000 2.656 143 V HA 0.808 4.928 4.120 -0.000 0.000 0.307 143 V C -0.129 175.860 176.094 -0.176 0.000 1.051 143 V CA -0.236 61.975 62.300 -0.149 0.000 0.893 143 V CB 1.547 33.334 31.823 -0.059 0.000 0.999 143 V HN 1.165 nan 8.190 nan 0.000 0.426 144 V N 1.654 121.486 119.914 -0.137 0.000 3.126 144 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 144 V C -0.492 175.549 176.094 -0.087 0.000 1.138 144 V CA -0.736 61.489 62.300 -0.125 0.000 1.034 144 V CB 2.210 33.948 31.823 -0.142 0.000 1.075 144 V HN 0.985 nan 8.190 nan 0.000 0.442 145 N N -0.085 118.569 118.700 -0.076 0.000 2.538 145 N HA 0.377 5.117 4.740 -0.000 0.000 0.292 145 N C 1.093 176.565 175.510 -0.064 0.000 1.262 145 N CA 0.179 53.194 53.050 -0.058 0.000 0.976 145 N CB -0.069 38.393 38.487 -0.042 0.000 1.161 145 N HN 0.872 nan 8.380 nan 0.000 0.598 146 T N -1.903 112.621 114.554 -0.051 0.000 2.665 146 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 146 T C 1.382 176.045 174.700 -0.062 0.000 1.035 146 T CA 1.252 63.322 62.100 -0.050 0.000 1.151 146 T CB -0.496 68.350 68.868 -0.036 0.000 0.862 146 T HN 0.486 nan 8.240 nan 0.000 0.438 147 R N 1.124 121.588 120.500 -0.060 0.000 2.339 147 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 147 R C 0.581 176.809 176.300 -0.120 0.000 1.018 147 R CA 0.359 56.417 56.100 -0.071 0.000 1.036 147 R CB -0.177 30.095 30.300 -0.046 0.000 0.899 147 R HN 0.382 nan 8.270 nan 0.000 0.473 148 Q N -0.526 119.196 119.800 -0.131 0.000 2.424 148 Q HA -0.166 4.174 4.340 -0.000 0.000 0.234 148 Q C -0.941 174.958 176.000 -0.167 0.000 0.748 148 Q CA 1.110 56.802 55.803 -0.186 0.000 1.286 148 Q CB -1.723 26.827 28.738 -0.314 0.000 1.494 148 Q HN 0.395 nan 8.270 nan 0.000 0.683 149 D N 0.508 120.845 120.400 -0.105 0.000 2.389 149 D HA 0.416 5.056 4.640 -0.000 0.000 0.247 149 D C 0.495 176.756 176.300 -0.066 0.000 1.128 149 D CA 0.488 54.453 54.000 -0.058 0.000 0.884 149 D CB 0.774 41.562 40.800 -0.021 0.000 1.194 149 D HN 0.305 nan 8.370 nan 0.000 0.441 150 A N 2.626 125.419 122.820 -0.045 0.000 2.477 150 A HA 0.170 4.490 4.320 -0.000 0.000 0.246 150 A C 1.230 178.780 177.584 -0.056 0.000 1.078 150 A CA -0.182 51.777 52.037 -0.129 0.000 0.770 150 A CB 0.260 19.183 19.000 -0.128 0.000 1.011 150 A HN 0.689 nan 8.150 nan 0.000 0.494 151 L N 0.665 121.831 121.223 -0.096 0.000 2.269 151 L HA 0.236 4.576 4.340 -0.000 0.000 0.200 151 L C 0.208 177.157 176.870 0.132 0.000 1.069 151 L CA 0.836 55.682 54.840 0.010 0.000 0.804 151 L CB -0.025 42.031 42.059 -0.004 0.000 0.987 151 L HN 0.801 nan 8.230 nan 0.000 0.468 152 Y N -1.238 118.973 120.300 -0.148 0.000 2.662 152 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 152 Y C -1.814 173.968 175.900 -0.196 0.000 1.185 152 Y CA -1.783 56.294 58.100 -0.037 0.000 1.074 152 Y CB 1.257 39.723 38.460 0.010 0.000 1.330 152 Y HN -0.190 nan 8.280 nan 0.000 0.458 153 F N 2.651 122.127 119.950 -0.790 0.000 2.507 153 F HA 0.735 5.262 4.527 -0.000 0.000 0.325 153 F C 0.028 175.349 175.800 -0.798 0.000 1.116 153 F CA -0.561 57.091 58.000 -0.579 0.000 0.930 153 F CB 2.204 40.973 39.000 -0.385 0.000 1.146 153 F HN 0.385 nan 8.300 nan 0.000 0.447 154 S N 1.760 117.344 115.700 -0.194 0.000 2.607 154 S HA 0.534 5.004 4.470 -0.000 0.000 0.273 154 S C 0.313 174.930 174.600 0.029 0.000 1.148 154 S CA -0.737 57.420 58.200 -0.071 0.000 0.833 154 S CB 1.637 64.905 63.200 0.112 0.000 1.130 154 S HN 0.734 nan 8.310 nan 0.000 0.470 155 R N 0.632 121.163 120.500 0.051 0.000 2.280 155 R HA 0.277 4.617 4.340 -0.000 0.000 0.195 155 R C 0.220 176.547 176.300 0.045 0.000 0.935 155 R CA 0.132 56.258 56.100 0.044 0.000 1.033 155 R CB 0.168 30.494 30.300 0.043 0.000 0.964 155 R HN 0.434 nan 8.270 nan 0.000 0.489 156 S N 1.870 117.616 115.700 0.076 0.000 2.584 156 S HA 0.209 4.679 4.470 -0.000 0.000 0.273 156 S C -2.393 172.248 174.600 0.069 0.000 1.311 156 S CA -1.056 57.193 58.200 0.082 0.000 1.034 156 S CB 1.254 64.531 63.200 0.127 0.000 0.939 156 S HN -0.086 nan 8.310 nan 0.000 0.513 157 P HA 0.251 nan 4.420 nan 0.000 0.277 157 P C -0.741 176.661 177.300 0.170 0.000 1.354 157 P CA -0.084 62.996 63.100 -0.032 0.000 0.891 157 P CB -0.344 31.240 31.700 -0.193 0.000 1.058 158 I N 2.280 122.999 120.570 0.249 0.000 2.525 158 I HA 0.686 4.856 4.170 -0.000 0.000 0.301 158 I C -2.382 173.946 176.117 0.351 0.000 0.992 158 I CA -3.352 58.123 61.300 0.292 0.000 1.162 158 I CB 2.190 40.318 38.000 0.212 0.000 1.332 158 I HN 0.065 nan 8.210 nan 0.000 0.458 159 P HA 0.054 nan 4.420 nan 0.000 0.276 159 P C -0.999 176.438 177.300 0.229 0.000 1.244 159 P CA -0.095 63.091 63.100 0.143 0.000 0.801 159 P CB 0.674 32.384 31.700 0.017 0.000 1.006 160 Y N 4.044 124.407 120.300 0.105 0.000 2.702 160 Y HA 0.033 4.583 4.550 0.000 0.000 0.336 160 Y C -1.137 174.820 175.900 0.094 0.000 1.235 160 Y CA -1.039 57.124 58.100 0.104 0.000 1.492 160 Y CB -0.136 38.360 38.460 0.060 0.000 1.308 160 Y HN 0.291 nan 8.280 nan 0.000 0.589 161 P HA 0.092 nan 4.420 nan 0.000 0.220 161 P C 0.176 177.286 177.300 -0.316 0.000 1.778 161 P CA 0.046 62.925 63.100 -0.369 0.000 0.912 161 P CB 0.316 31.841 31.700 -0.291 0.000 1.861 162 R N 2.269 122.738 120.500 -0.051 0.000 2.109 162 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 162 R C 0.900 177.216 176.300 0.027 0.000 1.132 162 R CA 1.590 57.761 56.100 0.118 0.000 0.907 162 R CB -0.766 29.655 30.300 0.201 0.000 0.825 162 R HN 0.147 nan 8.270 nan 0.000 0.432 163 N N 0.876 119.586 118.700 0.017 0.000 3.298 163 N HA 0.132 4.872 4.740 -0.000 0.000 0.292 163 N C 0.230 175.725 175.510 -0.025 0.000 1.271 163 N CA 0.624 53.673 53.050 -0.001 0.000 1.184 163 N CB 0.994 39.481 38.487 0.001 0.000 1.452 163 N HN 0.378 nan 8.380 nan 0.000 0.534 164 A N 1.491 124.289 122.820 -0.038 0.000 2.038 164 A HA -0.313 4.007 4.320 -0.000 0.000 0.224 164 A C 1.883 179.448 177.584 -0.032 0.000 1.190 164 A CA 1.888 53.899 52.037 -0.043 0.000 0.668 164 A CB -0.221 18.755 19.000 -0.039 0.000 0.820 164 A HN 0.531 nan 8.150 nan 0.000 0.474 165 E N 0.094 120.278 120.200 -0.026 0.000 2.150 165 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 165 E C 1.570 178.146 176.600 -0.040 0.000 0.985 165 E CA 1.208 57.593 56.400 -0.024 0.000 0.814 165 E CB -0.152 29.537 29.700 -0.017 0.000 0.752 165 E HN 0.448 nan 8.360 nan 0.000 0.466 166 K N 0.653 121.024 120.400 -0.048 0.000 2.487 166 K HA 0.240 4.560 4.320 -0.000 0.000 0.192 166 K C 0.409 176.944 176.600 -0.108 0.000 1.027 166 K CA 0.434 56.683 56.287 -0.063 0.000 1.054 166 K CB 0.022 32.494 32.500 -0.048 0.000 0.824 166 K HN 0.174 nan 8.250 nan 0.000 0.510 167 A N 1.913 124.650 122.820 -0.138 0.000 2.401 167 A HA 0.324 4.644 4.320 -0.000 0.000 0.259 167 A C -0.112 177.258 177.584 -0.357 0.000 1.103 167 A CA -0.141 51.724 52.037 -0.286 0.000 0.789 167 A CB 0.241 19.079 19.000 -0.270 0.000 1.035 167 A HN 0.236 nan 8.150 nan 0.000 0.491 168 R N 2.035 122.222 120.500 -0.522 0.000 2.515 168 R HA 0.486 4.826 4.340 -0.000 0.000 0.291 168 R C -1.969 174.030 176.300 -0.501 0.000 1.046 168 R CA -0.387 55.490 56.100 -0.371 0.000 0.914 168 R CB 0.962 31.151 30.300 -0.185 0.000 1.191 168 R HN 0.749 nan 8.270 nan 0.000 0.435 169 Y N 3.564 123.854 120.300 -0.016 0.000 2.453 169 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 169 Y C -0.041 175.844 175.900 -0.025 0.000 1.186 169 Y CA -0.792 57.295 58.100 -0.022 0.000 1.200 169 Y CB 1.641 40.089 38.460 -0.019 0.000 1.247 169 Y HN 0.314 nan 8.280 nan 0.000 0.482 170 L N 2.532 123.826 121.223 0.119 0.000 2.406 170 L HA 0.430 4.770 4.340 -0.000 0.000 0.272 170 L C -0.389 176.459 176.870 -0.037 0.000 0.980 170 L CA -0.881 53.970 54.840 0.018 0.000 0.831 170 L CB 1.954 44.002 42.059 -0.017 0.000 1.253 170 L HN 0.549 nan 8.230 nan 0.000 0.406 171 K N 1.293 121.581 120.400 -0.187 0.000 2.180 171 K HA 0.200 4.520 4.320 -0.000 0.000 0.251 171 K C -0.752 175.763 176.600 -0.142 0.000 1.014 171 K CA -0.294 55.852 56.287 -0.234 0.000 0.913 171 K CB 0.672 32.862 32.500 -0.517 0.000 1.008 171 K HN 0.578 nan 8.250 nan 0.000 0.490 172 H N 1.789 120.779 119.070 -0.134 0.000 2.587 172 H HA 0.295 4.851 4.556 -0.000 0.000 0.325 172 H C -1.506 173.784 175.328 -0.063 0.000 1.012 172 H CA -0.695 55.324 56.048 -0.048 0.000 1.213 172 H CB 0.964 30.785 29.762 0.098 0.000 1.431 172 H HN 0.245 nan 8.280 nan 0.000 0.492 173 V N 5.592 125.299 119.914 -0.345 0.000 2.372 173 V HA 0.182 4.302 4.120 -0.000 0.000 0.261 173 V C 1.534 177.234 176.094 -0.656 0.000 1.055 173 V CA 0.263 62.352 62.300 -0.352 0.000 0.930 173 V CB 0.918 32.668 31.823 -0.121 0.000 1.031 173 V HN 1.102 nan 8.190 nan 0.000 0.479 174 G N 6.109 114.526 108.800 -0.638 0.000 3.311 174 G HA2 0.017 3.977 3.960 -0.000 0.000 0.207 174 G HA3 0.017 3.977 3.960 -0.000 0.000 0.207 174 G C 0.262 174.866 174.900 -0.493 0.000 1.195 174 G CA 0.141 44.881 45.100 -0.600 0.000 1.429 174 G HN 0.633 nan 8.290 nan 0.000 0.523 175 I N -0.525 119.713 120.570 -0.553 0.000 2.460 175 I HA 0.499 4.669 4.170 -0.000 0.000 0.298 175 I C -0.733 175.072 176.117 -0.520 0.000 0.989 175 I CA -1.070 60.028 61.300 -0.337 0.000 1.173 175 I CB 1.797 39.692 38.000 -0.174 0.000 1.338 175 I HN 0.024 nan 8.210 nan 0.000 0.456 176 Y N 2.978 123.201 120.300 -0.128 0.000 2.553 176 Y HA 0.690 5.240 4.550 -0.000 0.000 0.347 176 Y C -0.119 175.563 175.900 -0.363 0.000 1.019 176 Y CA -1.048 56.868 58.100 -0.307 0.000 1.032 176 Y CB 2.042 40.129 38.460 -0.622 0.000 1.284 176 Y HN 0.519 nan 8.280 nan 0.000 0.466 177 A N 2.120 124.815 122.820 -0.208 0.000 2.311 177 A HA 0.747 5.067 4.320 -0.000 0.000 0.306 177 A C -1.974 175.503 177.584 -0.177 0.000 1.189 177 A CA -0.563 51.397 52.037 -0.130 0.000 0.791 177 A CB 0.020 18.982 19.000 -0.063 0.000 1.172 177 A HN 0.628 nan 8.150 nan 0.000 0.481 178 Y N 0.781 121.156 120.300 0.124 0.000 2.387 178 Y HA 0.629 5.179 4.550 -0.000 0.000 0.336 178 Y C 0.665 176.643 175.900 0.131 0.000 1.067 178 Y CA -0.703 57.456 58.100 0.097 0.000 1.114 178 Y CB 1.408 39.885 38.460 0.029 0.000 1.208 178 Y HN 0.727 nan 8.280 nan 0.000 0.458 179 R N 1.964 122.630 120.500 0.277 0.000 2.265 179 R HA 0.247 4.587 4.340 -0.000 0.000 0.314 179 R C 1.457 177.882 176.300 0.208 0.000 1.053 179 R CA -0.235 55.983 56.100 0.196 0.000 0.931 179 R CB 0.414 30.797 30.300 0.139 0.000 1.024 179 R HN 0.786 nan 8.270 nan 0.000 0.457 180 R N 2.841 123.495 120.500 0.257 0.000 2.162 180 R HA -0.303 4.037 4.340 -0.000 0.000 0.245 180 R C 1.063 177.402 176.300 0.066 0.000 1.129 180 R CA 2.662 58.910 56.100 0.247 0.000 0.940 180 R CB -0.349 30.116 30.300 0.275 0.000 0.875 180 R HN 0.909 nan 8.270 nan 0.000 0.437 181 D N -0.206 120.237 120.400 0.071 0.000 2.133 181 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 181 D C 1.930 178.248 176.300 0.030 0.000 0.997 181 D CA 1.638 55.662 54.000 0.041 0.000 0.840 181 D CB -0.618 40.213 40.800 0.051 0.000 0.947 181 D HN 0.294 nan 8.370 nan 0.000 0.452 182 V N 1.250 121.196 119.914 0.053 0.000 2.287 182 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 182 V C 2.887 178.975 176.094 -0.011 0.000 1.053 182 V CA 1.438 63.772 62.300 0.057 0.000 1.027 182 V CB -0.574 31.320 31.823 0.119 0.000 0.646 182 V HN 0.240 nan 8.190 nan 0.000 0.447 183 L N -0.660 120.484 121.223 -0.132 0.000 2.131 183 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 183 L C 2.635 179.412 176.870 -0.155 0.000 1.092 183 L CA 1.492 56.161 54.840 -0.285 0.000 0.759 183 L CB -0.633 41.135 42.059 -0.484 0.000 0.903 183 L HN 0.418 nan 8.230 nan 0.000 0.435 184 Q N -0.038 119.698 119.800 -0.108 0.000 2.119 184 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 184 Q C 0.623 176.636 176.000 0.023 0.000 0.972 184 Q CA 0.897 56.669 55.803 -0.051 0.000 0.847 184 Q CB 0.038 28.760 28.738 -0.028 0.000 0.903 184 Q HN 0.481 nan 8.270 nan 0.000 0.433 185 N N -0.421 118.298 118.700 0.032 0.000 2.546 185 N HA 0.040 4.780 4.740 -0.000 0.000 0.286 185 N C -0.271 175.263 175.510 0.040 0.000 1.259 185 N CA 0.077 53.146 53.050 0.032 0.000 0.939 185 N CB 0.441 38.942 38.487 0.022 0.000 1.243 185 N HN 0.288 nan 8.380 nan 0.000 0.511 186 Y N 1.154 121.409 120.300 -0.075 0.000 2.464 186 Y HA -0.016 4.534 4.550 0.000 0.000 0.288 186 Y C 2.358 178.213 175.900 -0.074 0.000 1.133 186 Y CA 0.770 58.812 58.100 -0.097 0.000 1.223 186 Y CB -0.019 38.337 38.460 -0.173 0.000 1.187 186 Y HN 0.126 nan 8.280 nan 0.000 0.539 187 S N -0.175 115.545 115.700 0.034 0.000 2.440 187 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 187 S C 1.423 175.956 174.600 -0.113 0.000 1.010 187 S CA 1.187 59.374 58.200 -0.022 0.000 0.972 187 S CB -0.366 62.871 63.200 0.061 0.000 0.774 187 S HN 0.508 nan 8.310 nan 0.000 0.501 188 Q N 0.811 120.545 119.800 -0.109 0.000 2.472 188 Q HA 0.308 4.648 4.340 -0.000 0.000 0.208 188 Q C 0.397 176.306 176.000 -0.151 0.000 0.958 188 Q CA 0.137 55.881 55.803 -0.098 0.000 0.932 188 Q CB -0.440 28.263 28.738 -0.059 0.000 1.007 188 Q HN 0.608 nan 8.270 nan 0.000 0.508 189 L N 4.418 125.477 121.223 -0.273 0.000 2.418 189 L HA 0.144 4.484 4.340 -0.000 0.000 0.274 189 L C -1.846 174.881 176.870 -0.239 0.000 1.135 189 L CA -1.233 53.426 54.840 -0.302 0.000 0.870 189 L CB 0.137 41.874 42.059 -0.537 0.000 1.154 189 L HN -0.077 nan 8.230 nan 0.000 0.462 190 P HA 0.204 nan 4.420 nan 0.000 0.288 190 P C -0.719 176.527 177.300 -0.091 0.000 1.267 190 P CA -0.672 62.368 63.100 -0.101 0.000 0.815 190 P CB 1.049 32.709 31.700 -0.066 0.000 0.989 191 E N 0.818 120.977 120.200 -0.069 0.000 2.442 191 E HA 0.146 4.496 4.350 -0.000 0.000 0.262 191 E C 0.537 177.123 176.600 -0.024 0.000 1.004 191 E CA 0.190 56.564 56.400 -0.044 0.000 0.928 191 E CB 0.334 30.019 29.700 -0.024 0.000 0.937 191 E HN 0.476 nan 8.360 nan 0.000 0.446 192 S N 3.017 118.712 115.700 -0.008 0.000 2.654 192 S HA 0.172 4.642 4.470 -0.000 0.000 0.283 192 S C 0.914 175.528 174.600 0.023 0.000 1.180 192 S CA -0.930 57.276 58.200 0.010 0.000 1.021 192 S CB 1.562 64.778 63.200 0.026 0.000 1.018 192 S HN 0.645 nan 8.310 nan 0.000 0.532 193 M N 1.044 120.660 119.600 0.027 0.000 2.086 193 M HA 0.033 4.513 4.480 -0.000 0.000 0.261 193 M C -1.310 175.022 176.300 0.054 0.000 1.067 193 M CA 1.625 56.944 55.300 0.033 0.000 1.116 193 M CB -2.439 30.177 32.600 0.026 0.000 1.348 193 M HN 0.486 nan 8.290 nan 0.000 0.407 194 P HA -0.152 nan 4.420 nan 0.000 0.216 194 P C 1.391 178.752 177.300 0.103 0.000 1.153 194 P CA 1.418 64.595 63.100 0.128 0.000 0.848 194 P CB -0.282 31.546 31.700 0.213 0.000 0.787 195 E N 0.225 120.469 120.200 0.074 0.000 2.048 195 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 195 E C 1.983 178.606 176.600 0.038 0.000 1.021 195 E CA 1.617 58.044 56.400 0.044 0.000 0.825 195 E CB -0.342 29.372 29.700 0.024 0.000 0.756 195 E HN 0.292 nan 8.360 nan 0.000 0.454 196 Q N -0.222 119.599 119.800 0.034 0.000 2.124 196 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 196 Q C 2.153 178.175 176.000 0.036 0.000 0.977 196 Q CA 1.264 57.085 55.803 0.029 0.000 0.850 196 Q CB -0.133 28.619 28.738 0.022 0.000 0.901 196 Q HN 0.348 nan 8.270 nan 0.000 0.429 197 A N 1.365 124.212 122.820 0.046 0.000 1.854 197 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 197 A C 1.982 179.600 177.584 0.056 0.000 1.192 197 A CA 1.117 53.184 52.037 0.050 0.000 0.611 197 A CB -0.237 18.798 19.000 0.059 0.000 0.832 197 A HN 0.162 nan 8.150 nan 0.000 0.442 198 E N -0.538 119.703 120.200 0.068 0.000 2.152 198 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 198 E C 0.561 177.187 176.600 0.043 0.000 0.983 198 E CA 1.013 57.450 56.400 0.063 0.000 0.818 198 E CB -0.077 29.663 29.700 0.066 0.000 0.758 198 E HN 0.505 nan 8.360 nan 0.000 0.467 199 S N -0.502 115.221 115.700 0.037 0.000 3.858 199 S HA -0.177 4.293 4.470 -0.000 0.000 0.356 199 S C -0.381 174.235 174.600 0.027 0.000 1.013 199 S CA 0.132 58.351 58.200 0.031 0.000 1.083 199 S CB -1.694 61.525 63.200 0.031 0.000 0.883 199 S HN 0.209 nan 8.310 nan 0.000 0.475 200 L N 1.493 122.727 121.223 0.018 0.000 2.415 200 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 200 L C 1.057 177.916 176.870 -0.019 0.000 0.984 200 L CA -0.409 54.430 54.840 -0.001 0.000 0.853 200 L CB 1.446 43.490 42.059 -0.025 0.000 1.215 200 L HN 0.397 nan 8.230 nan 0.000 0.419 201 E N 2.347 122.540 120.200 -0.011 0.000 2.150 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 201 E C 1.656 178.225 176.600 -0.052 0.000 0.985 201 E CA 1.218 57.610 56.400 -0.013 0.000 0.814 201 E CB 0.356 30.057 29.700 0.002 0.000 0.752 201 E HN 0.750 nan 8.360 nan 0.000 0.466 202 Q N 0.573 120.295 119.800 -0.129 0.000 2.291 202 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 202 Q C 1.925 177.813 176.000 -0.187 0.000 0.976 202 Q CA 1.002 56.669 55.803 -0.226 0.000 0.875 202 Q CB -0.446 28.056 28.738 -0.393 0.000 0.927 202 Q HN 0.425 nan 8.270 nan 0.000 0.450 203 L N 0.610 121.753 121.223 -0.133 0.000 2.622 203 L HA 0.042 4.382 4.340 -0.000 0.000 0.233 203 L C 2.633 179.516 176.870 0.021 0.000 1.156 203 L CA 0.466 55.291 54.840 -0.026 0.000 0.866 203 L CB -0.312 41.759 42.059 0.019 0.000 0.980 203 L HN 0.196 nan 8.230 nan 0.000 0.448 204 R N 0.309 120.810 120.500 0.002 0.000 2.240 204 R HA -0.025 4.315 4.340 -0.000 0.000 0.203 204 R C 1.967 178.271 176.300 0.006 0.000 1.011 204 R CA 0.572 56.669 56.100 -0.005 0.000 1.007 204 R CB 0.185 30.466 30.300 -0.030 0.000 0.911 204 R HN 0.359 nan 8.270 nan 0.000 0.468 205 L N -0.359 120.889 121.223 0.042 0.000 2.202 205 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 205 L C 2.323 179.239 176.870 0.076 0.000 1.083 205 L CA 0.728 55.612 54.840 0.073 0.000 0.790 205 L CB -0.122 42.000 42.059 0.105 0.000 0.942 205 L HN 0.162 nan 8.230 nan 0.000 0.452 206 M N -0.371 119.283 119.600 0.089 0.000 2.254 206 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 206 M C 1.888 178.245 176.300 0.096 0.000 1.066 206 M CA 1.327 56.700 55.300 0.122 0.000 1.123 206 M CB -0.521 32.193 32.600 0.190 0.000 1.388 206 M HN 0.248 nan 8.290 nan 0.000 0.425 207 N N 1.143 119.887 118.700 0.074 0.000 2.223 207 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 207 N C 1.165 176.695 175.510 0.033 0.000 1.016 207 N CA 1.534 54.615 53.050 0.051 0.000 0.863 207 N CB 0.041 38.546 38.487 0.030 0.000 0.983 207 N HN 0.279 nan 8.380 nan 0.000 0.429 208 A N -1.059 121.779 122.820 0.029 0.000 2.370 208 A HA 0.475 4.795 4.320 -0.000 0.000 0.238 208 A C 1.339 178.944 177.584 0.035 0.000 1.289 208 A CA 0.324 52.372 52.037 0.020 0.000 0.885 208 A CB -0.893 18.108 19.000 0.001 0.000 0.961 208 A HN 0.429 nan 8.150 nan 0.000 0.499 209 G N -0.249 108.580 108.800 0.049 0.000 2.166 209 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 209 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 209 G C 0.163 175.101 174.900 0.063 0.000 0.986 209 G CA 0.489 45.620 45.100 0.053 0.000 0.683 209 G HN 0.590 nan 8.290 nan 0.000 0.527 210 I N 1.431 122.046 120.570 0.075 0.000 2.311 210 I HA 0.112 4.282 4.170 -0.000 0.000 0.297 210 I C 0.820 177.002 176.117 0.109 0.000 1.131 210 I CA -0.748 60.606 61.300 0.090 0.000 1.289 210 I CB 0.187 38.248 38.000 0.102 0.000 1.446 210 I HN 0.184 nan 8.210 nan 0.000 0.524 211 N N 7.231 125.991 118.700 0.099 0.000 2.356 211 N HA 0.125 4.865 4.740 -0.000 0.000 0.252 211 N C -0.829 174.761 175.510 0.133 0.000 1.241 211 N CA 0.632 53.746 53.050 0.107 0.000 0.861 211 N CB 0.538 39.075 38.487 0.082 0.000 1.075 211 N HN 0.434 nan 8.380 nan 0.000 0.461 212 I N 2.451 123.115 120.570 0.156 0.000 2.439 212 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 212 I C 0.192 176.405 176.117 0.160 0.000 1.021 212 I CA -0.818 60.599 61.300 0.195 0.000 1.091 212 I CB 1.704 39.874 38.000 0.283 0.000 1.242 212 I HN 0.474 nan 8.210 nan 0.000 0.439 213 R N 4.023 124.611 120.500 0.147 0.000 2.428 213 R HA 0.604 4.944 4.340 -0.000 0.000 0.294 213 R C -0.305 176.030 176.300 0.059 0.000 1.000 213 R CA -0.289 55.838 56.100 0.045 0.000 0.960 213 R CB 1.476 31.786 30.300 0.016 0.000 1.076 213 R HN 0.740 nan 8.270 nan 0.000 0.475 214 T N -0.042 114.439 114.554 -0.121 0.000 2.945 214 T HA 0.559 4.909 4.350 -0.000 0.000 0.286 214 T C -0.532 173.967 174.700 -0.336 0.000 1.025 214 T CA -0.579 61.489 62.100 -0.054 0.000 1.039 214 T CB 0.958 69.789 68.868 -0.060 0.000 1.068 214 T HN 0.344 nan 8.240 nan 0.000 0.497 215 F N 0.356 120.321 119.950 0.025 0.000 2.562 215 F HA 0.421 4.948 4.527 0.000 0.000 0.319 215 F C 0.188 176.001 175.800 0.022 0.000 1.154 215 F CA -0.989 57.021 58.000 0.017 0.000 0.931 215 F CB 2.184 41.190 39.000 0.010 0.000 1.198 215 F HN 0.815 nan 8.300 nan 0.000 0.444 216 E N 3.407 123.690 120.200 0.138 0.000 2.313 216 E HA 0.599 4.949 4.350 -0.000 0.000 0.276 216 E C -1.068 175.604 176.600 0.119 0.000 1.031 216 E CA -0.524 55.942 56.400 0.110 0.000 0.857 216 E CB 1.260 30.995 29.700 0.060 0.000 1.040 216 E HN 0.514 nan 8.360 nan 0.000 0.408 217 V N 0.391 120.374 119.914 0.116 0.000 3.105 217 V HA 0.882 5.002 4.120 -0.000 0.000 0.311 217 V C -0.362 175.768 176.094 0.059 0.000 1.287 217 V CA -0.603 61.744 62.300 0.079 0.000 1.066 217 V CB 0.916 32.778 31.823 0.065 0.000 1.105 217 V HN 0.856 nan 8.190 nan 0.000 0.462 218 A N 0.430 123.249 122.820 -0.002 0.000 2.332 218 A HA 0.806 5.126 4.320 -0.000 0.000 0.258 218 A C 0.846 178.302 177.584 -0.213 0.000 1.087 218 A CA -0.034 51.962 52.037 -0.068 0.000 0.802 218 A CB 0.131 19.095 19.000 -0.060 0.000 1.042 218 A HN 2.508 nan 8.150 nan 0.000 0.489 219 A N 1.966 124.570 122.820 -0.360 0.000 2.558 219 A HA 0.405 4.725 4.320 -0.000 0.000 0.262 219 A C 1.006 178.335 177.584 -0.425 0.000 1.049 219 A CA 0.857 52.466 52.037 -0.712 0.000 0.804 219 A CB -1.243 17.525 19.000 -0.386 0.000 0.957 219 A HN 1.557 nan 8.150 nan 0.000 0.520 220 T N 1.752 116.061 114.554 -0.408 0.000 2.904 220 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 220 T C 0.852 175.508 174.700 -0.073 0.000 1.018 220 T CA -0.162 61.863 62.100 -0.124 0.000 1.075 220 T CB 1.367 70.234 68.868 -0.002 0.000 0.986 220 T HN 1.182 nan 8.240 nan 0.000 0.523 221 G N 2.210 110.979 108.800 -0.051 0.000 2.716 221 G HA2 0.443 4.403 3.960 -0.000 0.000 0.251 221 G HA3 0.443 4.403 3.960 -0.000 0.000 0.251 221 G C -2.083 172.806 174.900 -0.018 0.000 1.224 221 G CA -1.188 43.890 45.100 -0.038 0.000 0.891 221 G HN 0.821 nan 8.290 nan 0.000 0.561 222 P HA 0.221 nan 4.420 nan 0.000 0.275 222 P C 0.562 177.852 177.300 -0.016 0.000 1.227 222 P CA 0.010 63.103 63.100 -0.011 0.000 0.781 222 P CB 1.144 32.836 31.700 -0.015 0.000 0.906 223 G N 1.012 109.806 108.800 -0.009 0.000 2.489 223 G HA2 0.394 4.354 3.960 -0.000 0.000 0.271 223 G HA3 0.394 4.354 3.960 -0.000 0.000 0.271 223 G C -0.740 174.150 174.900 -0.016 0.000 1.427 223 G CA -0.517 44.576 45.100 -0.012 0.000 1.057 223 G HN 0.377 nan 8.290 nan 0.000 0.532 224 V N 0.607 120.514 119.914 -0.013 0.000 2.383 224 V HA 0.300 4.420 4.120 -0.000 0.000 0.264 224 V C -0.607 175.481 176.094 -0.011 0.000 1.001 224 V CA -0.211 62.080 62.300 -0.014 0.000 0.828 224 V CB 0.819 32.632 31.823 -0.018 0.000 1.069 224 V HN 0.726 nan 8.190 nan 0.000 0.451 225 D N 0.548 120.943 120.400 -0.009 0.000 2.526 225 D HA 0.083 4.723 4.640 -0.000 0.000 0.293 225 D C 1.231 177.527 176.300 -0.007 0.000 1.081 225 D CA 0.557 54.553 54.000 -0.007 0.000 0.924 225 D CB 0.694 41.493 40.800 -0.002 0.000 1.498 225 D HN 0.491 nan 8.370 nan 0.000 0.497 226 T N 2.341 116.891 114.554 -0.007 0.000 2.723 226 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 226 T C -1.881 172.814 174.700 -0.009 0.000 0.925 226 T CA -1.849 60.247 62.100 -0.006 0.000 1.030 226 T CB 1.218 70.084 68.868 -0.004 0.000 0.905 226 T HN -0.141 nan 8.240 nan 0.000 0.502 227 P HA -0.031 nan 4.420 nan 0.000 0.229 227 P C 1.159 178.454 177.300 -0.009 0.000 1.150 227 P CA 0.558 63.653 63.100 -0.009 0.000 0.765 227 P CB 0.051 31.747 31.700 -0.007 0.000 0.783 228 A N -0.247 122.568 122.820 -0.008 0.000 1.874 228 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 228 A C 2.386 179.964 177.584 -0.010 0.000 1.189 228 A CA 1.319 53.352 52.037 -0.007 0.000 0.615 228 A CB -1.352 17.645 19.000 -0.005 0.000 0.830 228 A HN 0.274 nan 8.150 nan 0.000 0.443 229 C N -0.881 118.413 119.300 -0.011 0.000 2.448 229 C HA 0.063 4.523 4.460 -0.000 0.000 0.280 229 C C 2.375 177.353 174.990 -0.019 0.000 1.398 229 C CA 0.648 59.657 59.018 -0.014 0.000 1.774 229 C CB -1.455 26.277 27.740 -0.012 0.000 1.888 229 C HN 0.638 nan 8.230 nan 0.000 0.519 230 L N 1.555 122.767 121.223 -0.019 0.000 2.351 230 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 230 L C 2.297 179.152 176.870 -0.025 0.000 1.127 230 L CA 1.917 56.743 54.840 -0.023 0.000 0.786 230 L CB -0.481 41.567 42.059 -0.018 0.000 0.914 230 L HN 0.293 nan 8.230 nan 0.000 0.443 231 E N -0.447 119.741 120.200 -0.020 0.000 2.170 231 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 231 E C 2.021 178.607 176.600 -0.023 0.000 0.981 231 E CA 0.750 57.139 56.400 -0.019 0.000 0.830 231 E CB -0.144 29.548 29.700 -0.013 0.000 0.775 231 E HN 0.548 nan 8.360 nan 0.000 0.470 232 K N 1.198 121.584 120.400 -0.024 0.000 2.155 232 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 232 K C 1.996 178.574 176.600 -0.037 0.000 1.052 232 K CA 0.633 56.904 56.287 -0.027 0.000 0.948 232 K CB 0.242 32.728 32.500 -0.023 0.000 0.728 232 K HN -0.104 nan 8.250 nan 0.000 0.448 233 V N 1.335 121.223 119.914 -0.044 0.000 2.270 233 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 233 V C 2.328 178.375 176.094 -0.078 0.000 1.043 233 V CA 1.740 64.001 62.300 -0.065 0.000 1.014 233 V CB -0.515 31.266 31.823 -0.071 0.000 0.645 233 V HN 0.324 nan 8.190 nan 0.000 0.447 234 R N 0.324 120.787 120.500 -0.063 0.000 2.081 234 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 234 R C 2.447 178.721 176.300 -0.044 0.000 1.131 234 R CA 1.513 57.579 56.100 -0.056 0.000 0.960 234 R CB -0.648 29.632 30.300 -0.033 0.000 0.856 234 R HN 0.534 nan 8.270 nan 0.000 0.436 235 A N 0.832 123.631 122.820 -0.035 0.000 1.933 235 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 235 A C 1.953 179.519 177.584 -0.031 0.000 1.175 235 A CA 1.188 53.208 52.037 -0.027 0.000 0.628 235 A CB -0.190 18.797 19.000 -0.022 0.000 0.814 235 A HN 0.079 nan 8.150 nan 0.000 0.444 236 L N -1.982 119.217 121.223 -0.040 0.000 2.162 236 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 236 L C 2.441 179.282 176.870 -0.050 0.000 1.086 236 L CA 1.663 56.478 54.840 -0.041 0.000 0.778 236 L CB -0.830 41.202 42.059 -0.045 0.000 0.928 236 L HN 0.394 nan 8.230 nan 0.000 0.446 237 M N -0.192 119.366 119.600 -0.070 0.000 2.059 237 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 237 M C 2.325 178.599 176.300 -0.044 0.000 1.072 237 M CA 2.046 57.293 55.300 -0.089 0.000 1.117 237 M CB -0.715 31.785 32.600 -0.168 0.000 1.320 237 M HN 0.168 nan 8.290 nan 0.000 0.408 238 A N -0.632 122.168 122.820 -0.034 0.000 1.908 238 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 238 A C 2.214 179.791 177.584 -0.012 0.000 1.181 238 A CA 2.010 54.039 52.037 -0.013 0.000 0.627 238 A CB -0.976 18.017 19.000 -0.011 0.000 0.818 238 A HN 0.692 nan 8.150 nan 0.000 0.445 239 Q N -0.242 119.548 119.800 -0.018 0.000 2.083 239 Q HA -0.210 4.130 4.340 -0.000 0.000 0.198 239 Q C 1.996 177.988 176.000 -0.015 0.000 0.969 239 Q CA 1.886 57.680 55.803 -0.015 0.000 0.838 239 Q CB -0.267 28.460 28.738 -0.018 0.000 0.900 239 Q HN 0.807 nan 8.270 nan 0.000 0.436 240 E N -0.045 120.143 120.200 -0.019 0.000 2.208 240 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 240 E C 0.464 177.059 176.600 -0.010 0.000 1.014 240 E CA 0.910 57.300 56.400 -0.017 0.000 0.819 240 E CB -0.062 29.625 29.700 -0.022 0.000 0.735 240 E HN 0.285 nan 8.360 nan 0.000 0.469 241 L N 0.000 121.220 121.223 -0.005 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 241 L CB 0.000 42.062 42.059 0.005 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502