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 1gsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKPLQVEPPE PVVAVALGAS RQLTcRLAcA DRGASVQWRG LDTSLGAVQS DATA SEQUENCE DTGRSVLTVR NASLSAAGTR VcVGScGGRT FQHTVQLLVY AFPNQLTVSP DATA SEQUENCE AALVPGDPEV AcTAHKVTPV DPNALSFSLL VGGQELEGAQ ALGPEVQEEE DATA SEQUENCE EEPQGDEDVL FRVTERWRLP PLGTPVPPAL YcQATMRLPG LELSHRQAIP DATA SEQUENCE VLIEGR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.049 176.094 -0.075 0.000 1.182 1 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 K N 3.204 123.550 120.400 -0.091 0.000 2.154 2 K HA 0.533 4.853 4.320 -0.000 0.000 0.264 2 K C -1.916 174.536 176.600 -0.247 0.000 1.008 2 K CA -1.185 55.007 56.287 -0.160 0.000 0.937 2 K CB 1.065 33.491 32.500 -0.122 0.000 1.002 2 K HN 0.583 nan 8.250 nan 0.000 0.469 3 P HA -0.101 nan 4.420 nan 0.000 0.221 3 P C -0.376 176.692 177.300 -0.385 0.000 1.150 3 P CA 0.697 63.525 63.100 -0.453 0.000 0.800 3 P CB 0.273 31.519 31.700 -0.757 0.000 0.787 4 L N 0.313 121.295 121.223 -0.401 0.000 2.296 4 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 4 L C -0.600 176.180 176.870 -0.151 0.000 1.023 4 L CA -0.155 54.559 54.840 -0.210 0.000 0.812 4 L CB 0.954 42.949 42.059 -0.106 0.000 1.223 4 L HN -0.161 nan 8.230 nan 0.000 0.421 5 Q N 4.234 123.949 119.800 -0.141 0.000 2.347 5 Q HA 0.583 4.923 4.340 -0.000 0.000 0.271 5 Q C -1.550 174.344 176.000 -0.176 0.000 1.064 5 Q CA -0.858 54.861 55.803 -0.141 0.000 0.800 5 Q CB 3.037 31.713 28.738 -0.102 0.000 1.304 5 Q HN 0.441 nan 8.270 nan 0.000 0.438 6 V N 1.760 121.500 119.914 -0.290 0.000 2.555 6 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 6 V C -0.629 175.376 176.094 -0.148 0.000 1.038 6 V CA -0.646 61.494 62.300 -0.266 0.000 0.887 6 V CB 2.030 33.507 31.823 -0.577 0.000 0.991 6 V HN 0.689 nan 8.190 nan 0.000 0.434 7 E N 7.015 127.196 120.200 -0.031 0.000 2.199 7 E HA 0.550 4.900 4.350 -0.000 0.000 0.265 7 E C -2.713 173.909 176.600 0.035 0.000 0.882 7 E CA -2.137 54.262 56.400 -0.001 0.000 0.759 7 E CB 2.319 32.021 29.700 0.003 0.000 1.148 7 E HN 0.404 nan 8.360 nan 0.000 0.412 8 P HA 0.173 nan 4.420 nan 0.000 0.274 8 P C -2.237 175.094 177.300 0.052 0.000 1.237 8 P CA -1.311 61.812 63.100 0.039 0.000 0.793 8 P CB 0.975 32.704 31.700 0.048 0.000 0.977 9 P HA 0.127 nan 4.420 nan 0.000 0.251 9 P C 0.036 177.457 177.300 0.203 0.000 1.223 9 P CA 0.469 63.624 63.100 0.091 0.000 0.796 9 P CB 0.447 32.179 31.700 0.054 0.000 1.068 10 E N 2.014 122.300 120.200 0.143 0.000 2.398 10 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 10 E C -1.224 175.455 176.600 0.132 0.000 1.046 10 E CA -1.363 55.108 56.400 0.117 0.000 0.908 10 E CB 0.093 29.840 29.700 0.078 0.000 0.963 10 E HN 0.175 nan 8.360 nan 0.000 0.431 11 P HA -0.073 nan 4.420 nan 0.000 0.223 11 P C -0.314 177.015 177.300 0.047 0.000 1.151 11 P CA 0.782 63.902 63.100 0.033 0.000 0.787 11 P CB 0.465 32.171 31.700 0.010 0.000 0.788 12 V N 0.456 120.405 119.914 0.059 0.000 2.577 12 V HA 0.268 4.388 4.120 -0.000 0.000 0.303 12 V C -0.291 175.845 176.094 0.069 0.000 1.042 12 V CA -0.791 61.544 62.300 0.060 0.000 0.872 12 V CB 2.863 34.713 31.823 0.045 0.000 0.998 12 V HN -0.319 nan 8.190 nan 0.000 0.423 13 V N 3.845 123.807 119.914 0.079 0.000 2.444 13 V HA 0.796 4.916 4.120 -0.000 0.000 0.294 13 V C 0.351 176.502 176.094 0.095 0.000 1.022 13 V CA -0.506 61.843 62.300 0.081 0.000 0.850 13 V CB 1.798 33.669 31.823 0.079 0.000 0.992 13 V HN 1.000 nan 8.190 nan 0.000 0.426 14 A N 4.385 127.278 122.820 0.122 0.000 2.306 14 A HA 0.862 5.182 4.320 -0.000 0.000 0.314 14 A C -0.648 177.087 177.584 0.251 0.000 1.164 14 A CA -0.538 51.631 52.037 0.219 0.000 0.822 14 A CB 1.594 20.730 19.000 0.227 0.000 1.130 14 A HN 1.036 nan 8.150 nan 0.000 0.496 15 V N 1.820 121.857 119.914 0.205 0.000 2.760 15 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 15 V C 0.214 176.097 176.094 -0.352 0.000 1.077 15 V CA -0.085 62.224 62.300 0.014 0.000 0.910 15 V CB 1.664 33.473 31.823 -0.023 0.000 1.008 15 V HN 1.604 nan 8.190 nan 0.000 0.424 16 A N 5.426 127.896 122.820 -0.583 0.000 2.371 16 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 16 A C -0.221 177.118 177.584 -0.408 0.000 1.089 16 A CA -0.377 51.100 52.037 -0.933 0.000 0.794 16 A CB 0.480 19.116 19.000 -0.606 0.000 1.029 16 A HN 1.389 nan 8.150 nan 0.000 0.488 17 L N 2.306 123.325 121.223 -0.340 0.000 2.601 17 L HA 0.371 4.711 4.340 -0.000 0.000 0.277 17 L C 1.366 178.162 176.870 -0.122 0.000 1.219 17 L CA 2.204 56.945 54.840 -0.165 0.000 0.915 17 L CB -0.189 41.804 42.059 -0.110 0.000 1.160 17 L HN 1.628 nan 8.230 nan 0.000 0.494 18 G N 2.541 111.288 108.800 -0.089 0.000 2.199 18 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 18 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 18 G C 0.389 175.252 174.900 -0.063 0.000 0.982 18 G CA 0.386 45.447 45.100 -0.065 0.000 0.632 18 G HN 1.251 nan 8.290 nan 0.000 0.529 19 A N -0.554 122.217 122.820 -0.082 0.000 2.378 19 A HA 0.947 5.267 4.320 -0.000 0.000 0.293 19 A C 0.506 178.056 177.584 -0.057 0.000 1.250 19 A CA 0.700 52.698 52.037 -0.065 0.000 0.915 19 A CB 1.000 19.955 19.000 -0.075 0.000 1.402 19 A HN 1.137 nan 8.150 nan 0.000 0.502 20 S N -1.423 114.250 115.700 -0.044 0.000 2.599 20 S HA 0.821 5.290 4.470 -0.000 0.000 0.294 20 S C -0.602 173.977 174.600 -0.035 0.000 1.094 20 S CA -0.616 57.559 58.200 -0.041 0.000 0.931 20 S CB 1.775 64.954 63.200 -0.035 0.000 1.093 20 S HN 0.742 nan 8.310 nan 0.000 0.488 21 R N 1.091 121.565 120.500 -0.043 0.000 2.629 21 R HA 0.423 4.763 4.340 -0.000 0.000 0.266 21 R C -2.015 174.251 176.300 -0.058 0.000 1.051 21 R CA -0.409 55.669 56.100 -0.037 0.000 0.895 21 R CB 1.536 31.820 30.300 -0.027 0.000 1.246 21 R HN 0.733 nan 8.270 nan 0.000 0.459 22 Q N 3.875 123.646 119.800 -0.047 0.000 2.337 22 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 22 Q C -1.491 174.479 176.000 -0.050 0.000 1.043 22 Q CA -0.767 54.998 55.803 -0.063 0.000 0.794 22 Q CB 1.560 30.276 28.738 -0.036 0.000 1.281 22 Q HN 0.605 nan 8.270 nan 0.000 0.446 23 L N 2.925 124.093 121.223 -0.093 0.000 2.349 23 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 23 L C -0.647 176.290 176.870 0.112 0.000 0.996 23 L CA -0.550 54.283 54.840 -0.012 0.000 0.825 23 L CB 2.234 44.222 42.059 -0.118 0.000 1.243 23 L HN 0.607 nan 8.230 nan 0.000 0.412 24 T N 1.571 116.230 114.554 0.174 0.000 2.771 24 T HA 0.289 4.639 4.350 -0.000 0.000 0.281 24 T C -0.827 174.007 174.700 0.223 0.000 0.982 24 T CA -0.308 61.916 62.100 0.206 0.000 0.978 24 T CB 1.287 70.211 68.868 0.094 0.000 0.930 24 T HN 0.606 nan 8.240 nan 0.000 0.447 25 c N 5.669 124.421 118.600 0.253 0.000 2.319 25 c HA 0.640 5.210 4.570 -0.000 0.000 0.323 25 c C -0.187 173.891 174.090 -0.019 0.000 1.277 25 c CA -0.766 55.581 56.329 0.031 0.000 1.517 25 c CB -0.571 41.797 42.510 -0.237 0.000 2.206 25 c HN 0.891 nan 8.230 nan 0.000 0.486 26 R N 4.327 124.795 120.500 -0.053 0.000 2.445 26 R HA 0.685 5.025 4.340 -0.000 0.000 0.308 26 R C -1.347 174.905 176.300 -0.079 0.000 0.961 26 R CA -0.736 55.334 56.100 -0.049 0.000 0.862 26 R CB 1.854 32.130 30.300 -0.040 0.000 1.144 26 R HN 0.602 nan 8.270 nan 0.000 0.447 27 L N 2.223 123.407 121.223 -0.065 0.000 2.349 27 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 27 L C -0.834 175.997 176.870 -0.064 0.000 0.996 27 L CA -0.343 54.452 54.840 -0.075 0.000 0.825 27 L CB 1.734 43.770 42.059 -0.037 0.000 1.243 27 L HN 0.775 nan 8.230 nan 0.000 0.412 28 A N 4.509 127.272 122.820 -0.096 0.000 2.320 28 A HA 0.647 4.967 4.320 -0.000 0.000 0.287 28 A C -0.589 176.962 177.584 -0.055 0.000 1.181 28 A CA -0.296 51.697 52.037 -0.073 0.000 0.831 28 A CB 0.408 19.355 19.000 -0.090 0.000 1.102 28 A HN 0.879 nan 8.150 nan 0.000 0.513 29 c N 2.563 121.151 118.600 -0.021 0.000 2.716 29 c HA 0.594 5.164 4.570 -0.000 0.000 0.366 29 c C 1.189 175.283 174.090 0.005 0.000 1.073 29 c CA 0.141 56.472 56.329 0.005 0.000 1.260 29 c CB 0.735 43.260 42.510 0.026 0.000 1.755 29 c HN 1.193 nan 8.230 nan 0.000 0.475 30 A N 3.246 126.072 122.820 0.009 0.000 2.167 30 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 30 A C 0.629 178.219 177.584 0.010 0.000 1.151 30 A CA 1.045 53.086 52.037 0.007 0.000 0.735 30 A CB -0.176 18.828 19.000 0.007 0.000 0.802 30 A HN 0.892 nan 8.150 nan 0.000 0.467 31 D N -0.055 120.355 120.400 0.016 0.000 2.332 31 D HA 0.361 5.001 4.640 -0.000 0.000 0.252 31 D C 0.537 176.845 176.300 0.013 0.000 1.050 31 D CA -0.446 53.563 54.000 0.015 0.000 0.970 31 D CB 0.736 41.548 40.800 0.020 0.000 1.141 31 D HN 0.492 nan 8.370 nan 0.000 0.485 32 R N -0.944 119.563 120.500 0.011 0.000 2.580 32 R HA 0.506 4.846 4.340 -0.000 0.000 0.267 32 R C 0.875 177.181 176.300 0.011 0.000 1.125 32 R CA -0.270 55.836 56.100 0.009 0.000 1.188 32 R CB -0.012 30.293 30.300 0.007 0.000 1.155 32 R HN 0.527 nan 8.270 nan 0.000 0.586 33 G N -1.206 107.600 108.800 0.010 0.000 2.162 33 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 33 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 33 G C 0.287 175.194 174.900 0.012 0.000 0.976 33 G CA 0.200 45.306 45.100 0.010 0.000 0.655 33 G HN 0.995 nan 8.290 nan 0.000 0.533 34 A N 0.090 122.919 122.820 0.015 0.000 2.477 34 A HA 0.668 4.988 4.320 -0.000 0.000 0.246 34 A C 0.842 178.435 177.584 0.014 0.000 1.078 34 A CA 1.150 53.199 52.037 0.021 0.000 0.770 34 A CB 0.352 19.366 19.000 0.023 0.000 1.011 34 A HN 2.022 nan 8.150 nan 0.000 0.494 35 S N 0.758 116.466 115.700 0.013 0.000 2.568 35 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 35 S C -0.852 173.743 174.600 -0.008 0.000 1.089 35 S CA -0.691 57.512 58.200 0.004 0.000 0.945 35 S CB 1.700 64.901 63.200 0.003 0.000 1.077 35 S HN 0.910 nan 8.310 nan 0.000 0.485 36 V N 2.016 121.918 119.914 -0.020 0.000 2.588 36 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 36 V C -0.617 175.437 176.094 -0.065 0.000 1.042 36 V CA -0.525 61.735 62.300 -0.066 0.000 0.877 36 V CB 1.566 33.342 31.823 -0.079 0.000 0.996 36 V HN 1.005 nan 8.190 nan 0.000 0.425 37 Q N 3.135 122.866 119.800 -0.115 0.000 2.353 37 Q HA 0.472 4.812 4.340 -0.000 0.000 0.268 37 Q C -2.031 173.900 176.000 -0.115 0.000 1.045 37 Q CA -0.610 55.163 55.803 -0.049 0.000 0.811 37 Q CB 2.175 30.901 28.738 -0.021 0.000 1.305 37 Q HN 0.737 nan 8.270 nan 0.000 0.447 38 W N 4.432 125.751 121.300 0.031 0.000 2.429 38 W HA 0.484 5.144 4.660 0.000 0.000 0.314 38 W C 0.286 176.823 176.519 0.029 0.000 1.062 38 W CA -0.237 57.129 57.345 0.034 0.000 1.211 38 W CB 1.410 30.888 29.460 0.030 0.000 1.305 38 W HN 0.754 nan 8.180 nan 0.000 0.476 39 R N 1.238 121.943 120.500 0.342 0.000 3.519 39 R HA 0.891 5.231 4.340 -0.000 0.000 0.258 39 R C 0.490 176.912 176.300 0.203 0.000 1.147 39 R CA -0.245 55.980 56.100 0.207 0.000 0.950 39 R CB 0.804 31.177 30.300 0.121 0.000 1.538 39 R HN 0.624 nan 8.270 nan 0.000 0.427 40 G N -0.777 108.100 108.800 0.128 0.000 2.699 40 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.198 40 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.198 40 G C -0.410 174.537 174.900 0.078 0.000 1.033 40 G CA 0.048 45.214 45.100 0.110 0.000 0.728 40 G HN 0.236 nan 8.290 nan 0.000 0.484 41 L N 3.506 124.774 121.223 0.075 0.000 3.096 41 L HA 0.407 4.747 4.340 -0.000 0.000 0.247 41 L C 0.581 177.480 176.870 0.047 0.000 1.321 41 L CA -0.578 54.294 54.840 0.052 0.000 1.044 41 L CB 0.188 42.272 42.059 0.041 0.000 1.434 41 L HN 0.476 nan 8.230 nan 0.000 0.533 42 D N -1.992 118.437 120.400 0.049 0.000 2.249 42 D HA 0.268 4.908 4.640 -0.000 0.000 0.269 42 D C 1.410 177.729 176.300 0.031 0.000 1.220 42 D CA 0.552 54.578 54.000 0.042 0.000 1.016 42 D CB -0.277 40.548 40.800 0.043 0.000 1.133 42 D HN 0.234 nan 8.370 nan 0.000 0.533 43 T N -2.889 111.684 114.554 0.031 0.000 12.124 43 T HA -0.317 4.033 4.350 -0.000 0.000 0.419 43 T C 0.992 175.705 174.700 0.022 0.000 1.441 43 T CA 1.866 63.980 62.100 0.024 0.000 2.392 43 T CB -2.149 66.732 68.868 0.022 0.000 2.864 43 T HN 0.400 nan 8.240 nan 0.000 0.867 44 S N 2.735 118.449 115.700 0.022 0.000 3.530 44 S HA 0.601 5.071 4.470 -0.000 0.000 0.279 44 S C 0.957 175.568 174.600 0.018 0.000 1.280 44 S CA -0.027 58.184 58.200 0.019 0.000 0.946 44 S CB 0.083 63.294 63.200 0.019 0.000 1.501 44 S HN 0.523 nan 8.310 nan 0.000 0.498 45 L N 0.174 121.407 121.223 0.016 0.000 1.988 45 L HA -0.143 4.197 4.340 -0.000 0.000 0.496 45 L C 0.687 177.571 176.870 0.023 0.000 0.715 45 L CA 1.631 56.481 54.840 0.016 0.000 3.243 45 L CB -2.059 40.009 42.059 0.016 0.000 0.660 45 L HN 0.839 nan 8.230 nan 0.000 0.775 46 G N -0.036 108.782 108.800 0.030 0.000 2.716 46 G HA2 0.345 4.305 3.960 -0.000 0.000 0.686 46 G HA3 0.345 4.305 3.960 -0.000 0.000 0.686 46 G C -0.225 174.707 174.900 0.054 0.000 1.337 46 G CA 0.163 45.285 45.100 0.037 0.000 0.829 46 G HN 1.488 nan 8.290 nan 0.000 0.599 47 A N 0.021 122.876 122.820 0.060 0.000 2.294 47 A HA 0.929 5.249 4.320 -0.000 0.000 0.330 47 A C 0.064 177.698 177.584 0.082 0.000 1.133 47 A CA -0.161 51.927 52.037 0.084 0.000 0.836 47 A CB 1.916 20.960 19.000 0.075 0.000 1.190 47 A HN 1.987 nan 8.150 nan 0.000 0.492 48 V N 1.412 121.395 119.914 0.114 0.000 2.577 48 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 48 V C -0.339 175.817 176.094 0.104 0.000 1.042 48 V CA -0.406 61.956 62.300 0.102 0.000 0.872 48 V CB 1.399 33.292 31.823 0.117 0.000 0.998 48 V HN 1.004 nan 8.190 nan 0.000 0.423 49 Q N 3.151 122.992 119.800 0.068 0.000 2.372 49 Q HA 0.804 5.144 4.340 -0.000 0.000 0.273 49 Q C -0.974 175.051 176.000 0.041 0.000 1.078 49 Q CA -0.399 55.432 55.803 0.048 0.000 0.806 49 Q CB 2.476 31.231 28.738 0.030 0.000 1.332 49 Q HN 0.942 nan 8.270 nan 0.000 0.435 50 S N 1.742 117.463 115.700 0.035 0.000 2.579 50 S HA 0.462 4.932 4.470 -0.000 0.000 0.272 50 S C -1.418 173.194 174.600 0.021 0.000 1.141 50 S CA -1.021 57.197 58.200 0.030 0.000 0.843 50 S CB 1.523 64.746 63.200 0.039 0.000 1.122 50 S HN 0.572 nan 8.310 nan 0.000 0.468 51 D N 1.583 121.994 120.400 0.018 0.000 2.325 51 D HA 0.697 5.337 4.640 -0.000 0.000 0.251 51 D C 0.133 176.442 176.300 0.015 0.000 1.196 51 D CA 0.832 54.840 54.000 0.014 0.000 0.866 51 D CB 1.313 42.120 40.800 0.012 0.000 1.101 51 D HN 0.683 nan 8.370 nan 0.000 0.476 52 T N -0.346 114.216 114.554 0.013 0.000 2.663 52 T HA 0.528 4.878 4.350 -0.000 0.000 0.305 52 T C 0.212 174.917 174.700 0.008 0.000 1.660 52 T CA -0.336 61.773 62.100 0.014 0.000 0.976 52 T CB 0.704 69.585 68.868 0.023 0.000 1.705 52 T HN 0.182 nan 8.240 nan 0.000 0.494 53 G N 0.476 109.280 108.800 0.007 0.000 3.377 53 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 53 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 53 G C 0.188 175.088 174.900 -0.001 0.000 1.038 53 G CA -0.078 45.021 45.100 -0.001 0.000 0.809 53 G HN 0.679 nan 8.290 nan 0.000 0.526 54 R N -0.112 120.397 120.500 0.015 0.000 2.522 54 R HA 0.504 4.844 4.340 -0.000 0.000 0.273 54 R C -2.033 174.307 176.300 0.068 0.000 1.133 54 R CA -0.312 55.808 56.100 0.033 0.000 0.969 54 R CB 1.644 31.963 30.300 0.032 0.000 1.235 54 R HN 0.039 nan 8.270 nan 0.000 0.433 55 S N 2.965 118.736 115.700 0.119 0.000 2.557 55 S HA 0.582 5.052 4.470 -0.000 0.000 0.291 55 S C -1.330 173.493 174.600 0.372 0.000 1.116 55 S CA -0.510 57.821 58.200 0.218 0.000 0.992 55 S CB 1.727 65.068 63.200 0.235 0.000 1.028 55 S HN 0.297 nan 8.310 nan 0.000 0.484 56 V N 5.288 125.351 119.914 0.248 0.000 2.417 56 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 56 V C -0.553 175.515 176.094 -0.043 0.000 1.024 56 V CA -0.807 61.582 62.300 0.148 0.000 0.861 56 V CB 1.399 33.260 31.823 0.064 0.000 0.985 56 V HN 0.780 nan 8.190 nan 0.000 0.436 57 L N 5.307 126.331 121.223 -0.332 0.000 2.264 57 L HA 0.716 5.056 4.340 -0.000 0.000 0.289 57 L C 0.060 176.729 176.870 -0.335 0.000 1.044 57 L CA 0.691 55.169 54.840 -0.603 0.000 0.807 57 L CB 1.417 42.626 42.059 -1.417 0.000 1.192 57 L HN 0.732 nan 8.230 nan 0.000 0.425 58 T N 4.746 119.168 114.554 -0.221 0.000 2.840 58 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 58 T C -0.792 173.834 174.700 -0.123 0.000 0.991 58 T CA -0.383 61.633 62.100 -0.140 0.000 0.964 58 T CB 1.491 70.307 68.868 -0.086 0.000 0.954 58 T HN 0.317 nan 8.240 nan 0.000 0.438 59 V N 4.581 124.430 119.914 -0.109 0.000 2.398 59 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 59 V C 0.102 176.157 176.094 -0.065 0.000 1.026 59 V CA -0.728 61.520 62.300 -0.087 0.000 0.868 59 V CB 1.535 33.306 31.823 -0.087 0.000 0.982 59 V HN 0.688 nan 8.190 nan 0.000 0.443 60 R N 3.331 123.798 120.500 -0.055 0.000 2.621 60 R HA 0.427 4.767 4.340 -0.000 0.000 0.292 60 R C -0.010 176.264 176.300 -0.043 0.000 0.969 60 R CA -0.861 55.212 56.100 -0.045 0.000 0.887 60 R CB 1.084 31.362 30.300 -0.038 0.000 1.180 60 R HN 0.772 nan 8.270 nan 0.000 0.450 61 N N 1.476 120.151 118.700 -0.042 0.000 2.667 61 N HA -0.223 4.517 4.740 -0.000 0.000 0.263 61 N C -1.124 174.357 175.510 -0.048 0.000 1.038 61 N CA 0.706 53.731 53.050 -0.042 0.000 0.749 61 N CB -0.363 38.105 38.487 -0.033 0.000 0.892 61 N HN 0.756 nan 8.380 nan 0.000 0.546 62 A N 0.784 123.569 122.820 -0.058 0.000 2.565 62 A HA 0.406 4.726 4.320 -0.000 0.000 0.237 62 A C 0.935 178.484 177.584 -0.058 0.000 1.053 62 A CA 0.583 52.584 52.037 -0.061 0.000 0.755 62 A CB 0.122 19.077 19.000 -0.075 0.000 0.980 62 A HN 1.034 nan 8.150 nan 0.000 0.506 63 S N 1.757 117.429 115.700 -0.047 0.000 2.704 63 S HA 0.531 5.001 4.470 -0.000 0.000 0.305 63 S C 0.632 175.211 174.600 -0.035 0.000 1.107 63 S CA -0.731 57.444 58.200 -0.041 0.000 0.993 63 S CB 0.805 63.985 63.200 -0.033 0.000 1.110 63 S HN 0.483 nan 8.310 nan 0.000 0.534 64 L N 1.830 123.035 121.223 -0.030 0.000 2.265 64 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 64 L C 2.561 179.428 176.870 -0.004 0.000 1.117 64 L CA 1.519 56.351 54.840 -0.014 0.000 0.782 64 L CB -1.559 40.491 42.059 -0.015 0.000 0.914 64 L HN 0.847 nan 8.230 nan 0.000 0.441 65 S N -0.767 114.927 115.700 -0.011 0.000 2.453 65 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 65 S C 2.093 176.690 174.600 -0.006 0.000 1.005 65 S CA 0.722 58.919 58.200 -0.005 0.000 0.949 65 S CB -0.199 62.995 63.200 -0.009 0.000 0.774 65 S HN 0.491 nan 8.310 nan 0.000 0.510 66 A N 1.424 124.235 122.820 -0.015 0.000 2.121 66 A HA 0.419 4.739 4.320 -0.000 0.000 0.218 66 A C 1.220 178.799 177.584 -0.009 0.000 1.154 66 A CA 0.704 52.728 52.037 -0.021 0.000 0.679 66 A CB -0.594 18.385 19.000 -0.035 0.000 0.795 66 A HN 0.493 nan 8.150 nan 0.000 0.458 67 A N -0.619 122.204 122.820 0.005 0.000 2.425 67 A HA 0.556 4.876 4.320 -0.000 0.000 0.249 67 A C 0.776 178.376 177.584 0.027 0.000 1.084 67 A CA 0.537 52.587 52.037 0.022 0.000 0.781 67 A CB -0.272 18.749 19.000 0.036 0.000 1.019 67 A HN 1.936 nan 8.150 nan 0.000 0.490 68 G N 0.045 108.866 108.800 0.035 0.000 2.369 68 G HA2 0.367 4.327 3.960 -0.000 0.000 0.295 68 G HA3 0.367 4.327 3.960 -0.000 0.000 0.295 68 G C -0.546 174.382 174.900 0.048 0.000 1.298 68 G CA -0.300 44.824 45.100 0.039 0.000 0.940 68 G HN 0.916 nan 8.290 nan 0.000 0.536 69 T N 2.079 116.664 114.554 0.053 0.000 2.794 69 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 69 T C 0.196 174.954 174.700 0.096 0.000 0.949 69 T CA -0.132 62.008 62.100 0.066 0.000 1.101 69 T CB 0.538 69.438 68.868 0.053 0.000 0.905 69 T HN 0.492 nan 8.240 nan 0.000 0.516 70 R N 2.345 122.931 120.500 0.144 0.000 2.589 70 R HA 0.682 5.022 4.340 -0.000 0.000 0.293 70 R C -1.139 175.347 176.300 0.310 0.000 0.963 70 R CA -0.791 55.461 56.100 0.253 0.000 0.905 70 R CB 1.721 32.189 30.300 0.280 0.000 1.144 70 R HN 0.376 nan 8.270 nan 0.000 0.459 71 V N 1.641 121.744 119.914 0.315 0.000 2.577 71 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 71 V C -0.303 175.800 176.094 0.014 0.000 1.042 71 V CA -1.028 61.365 62.300 0.156 0.000 0.872 71 V CB 2.195 34.062 31.823 0.073 0.000 0.998 71 V HN 0.868 nan 8.190 nan 0.000 0.423 72 c N 6.508 124.937 118.600 -0.286 0.000 2.307 72 c HA 0.801 5.371 4.570 -0.000 0.000 0.340 72 c C -0.090 173.826 174.090 -0.291 0.000 1.275 72 c CA -0.094 55.820 56.329 -0.692 0.000 1.811 72 c CB 0.110 41.834 42.510 -1.309 0.000 2.372 72 c HN 0.721 nan 8.230 nan 0.000 0.531 73 V N 6.243 126.020 119.914 -0.228 0.000 2.448 73 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 73 V C 0.738 176.780 176.094 -0.086 0.000 1.025 73 V CA -0.080 62.159 62.300 -0.102 0.000 0.859 73 V CB 1.496 33.283 31.823 -0.060 0.000 0.988 73 V HN 1.119 nan 8.190 nan 0.000 0.431 74 G N 1.996 110.793 108.800 -0.006 0.000 2.415 74 G HA2 0.571 4.531 3.960 -0.000 0.000 0.327 74 G HA3 0.571 4.531 3.960 -0.000 0.000 0.327 74 G C -0.792 174.162 174.900 0.090 0.000 1.182 74 G CA -0.469 44.655 45.100 0.040 0.000 0.924 74 G HN 0.659 nan 8.290 nan 0.000 0.470 75 S N 0.021 115.754 115.700 0.055 0.000 2.519 75 S HA 0.543 5.013 4.470 -0.000 0.000 0.309 75 S C -0.871 173.768 174.600 0.065 0.000 1.100 75 S CA -0.674 57.542 58.200 0.028 0.000 1.059 75 S CB 0.889 64.084 63.200 -0.008 0.000 1.008 75 S HN 1.019 nan 8.310 nan 0.000 0.478 76 c N 4.396 123.050 118.600 0.090 0.000 2.522 76 c HA 0.713 5.283 4.570 -0.000 0.000 0.344 76 c C 1.090 175.222 174.090 0.070 0.000 1.104 76 c CA 0.457 56.852 56.329 0.110 0.000 1.317 76 c CB -0.481 42.160 42.510 0.218 0.000 1.896 76 c HN 1.564 nan 8.230 nan 0.000 0.443 77 G N 4.127 112.949 108.800 0.038 0.000 2.390 77 G HA2 0.176 4.136 3.960 -0.000 0.000 0.299 77 G HA3 0.176 4.136 3.960 -0.000 0.000 0.299 77 G C 1.329 176.229 174.900 -0.000 0.000 1.002 77 G CA 1.421 46.534 45.100 0.021 0.000 0.979 77 G HN 2.810 nan 8.290 nan 0.000 0.513 78 G N -1.865 106.923 108.800 -0.019 0.000 2.175 78 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 78 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 78 G C 0.461 175.308 174.900 -0.088 0.000 0.982 78 G CA 0.751 45.825 45.100 -0.043 0.000 0.641 78 G HN 1.051 nan 8.290 nan 0.000 0.527 79 R N 0.881 121.307 120.500 -0.123 0.000 2.589 79 R HA 0.700 5.040 4.340 -0.000 0.000 0.293 79 R C 0.081 176.120 176.300 -0.435 0.000 0.963 79 R CA 0.246 56.170 56.100 -0.293 0.000 0.905 79 R CB 1.307 31.404 30.300 -0.338 0.000 1.144 79 R HN 0.528 nan 8.270 nan 0.000 0.459 80 T N -0.981 113.239 114.554 -0.556 0.000 2.887 80 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 80 T C -0.335 173.952 174.700 -0.688 0.000 1.021 80 T CA -0.608 61.216 62.100 -0.459 0.000 1.000 80 T CB 1.023 69.766 68.868 -0.208 0.000 1.034 80 T HN 0.327 nan 8.240 nan 0.000 0.467 81 F N 0.901 120.832 119.950 -0.033 0.000 2.593 81 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 81 F C -0.023 175.754 175.800 -0.038 0.000 1.060 81 F CA -0.979 57.004 58.000 -0.029 0.000 0.940 81 F CB 2.491 41.473 39.000 -0.030 0.000 1.268 81 F HN 0.811 nan 8.300 nan 0.000 0.475 82 Q N 0.489 120.391 119.800 0.170 0.000 2.511 82 Q HA 0.506 4.846 4.340 -0.000 0.000 0.289 82 Q C -1.945 174.126 176.000 0.119 0.000 1.021 82 Q CA -0.883 54.968 55.803 0.080 0.000 0.785 82 Q CB 2.523 31.278 28.738 0.029 0.000 1.472 82 Q HN 0.719 nan 8.270 nan 0.000 0.411 83 H N 0.356 119.403 119.070 -0.038 0.000 2.947 83 H HA 0.523 5.079 4.556 -0.000 0.000 0.354 83 H C -1.427 173.908 175.328 0.011 0.000 1.085 83 H CA -0.508 55.533 56.048 -0.012 0.000 1.253 83 H CB 2.214 31.958 29.762 -0.030 0.000 1.757 83 H HN 0.850 nan 8.280 nan 0.000 0.523 84 T N 4.708 119.047 114.554 -0.358 0.000 2.792 84 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 84 T C -0.879 173.694 174.700 -0.212 0.000 0.990 84 T CA -0.573 61.434 62.100 -0.155 0.000 0.960 84 T CB 1.249 70.063 68.868 -0.090 0.000 0.939 84 T HN 0.360 nan 8.240 nan 0.000 0.439 85 V N 3.881 123.812 119.914 0.027 0.000 2.686 85 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 85 V C -1.224 174.928 176.094 0.097 0.000 1.065 85 V CA -0.790 61.558 62.300 0.081 0.000 0.894 85 V CB 2.196 34.173 31.823 0.256 0.000 1.004 85 V HN 0.826 nan 8.190 nan 0.000 0.424 86 Q N 4.539 124.379 119.800 0.067 0.000 2.295 86 Q HA 0.478 4.818 4.340 -0.000 0.000 0.259 86 Q C -0.835 175.206 176.000 0.068 0.000 0.976 86 Q CA 0.132 55.972 55.803 0.062 0.000 0.923 86 Q CB 1.345 30.112 28.738 0.048 0.000 1.185 86 Q HN 0.810 nan 8.270 nan 0.000 0.410 87 L N 5.411 126.670 121.223 0.059 0.000 2.265 87 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 87 L C -0.873 176.032 176.870 0.060 0.000 1.058 87 L CA -0.541 54.328 54.840 0.050 0.000 0.809 87 L CB 0.734 42.805 42.059 0.019 0.000 1.179 87 L HN 0.603 nan 8.230 nan 0.000 0.429 88 L N 5.592 126.865 121.223 0.084 0.000 2.305 88 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 88 L C -0.886 176.071 176.870 0.145 0.000 1.013 88 L CA -0.568 54.339 54.840 0.112 0.000 0.819 88 L CB 1.755 43.888 42.059 0.124 0.000 1.227 88 L HN 0.270 nan 8.230 nan 0.000 0.417 89 V N 5.661 125.641 119.914 0.110 0.000 2.370 89 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 89 V C -0.648 175.513 176.094 0.111 0.000 1.023 89 V CA -0.485 61.848 62.300 0.055 0.000 0.857 89 V CB 0.974 32.792 31.823 -0.008 0.000 0.985 89 V HN 0.674 nan 8.190 nan 0.000 0.443 90 Y N 2.674 123.008 120.300 0.056 0.000 2.562 90 Y HA 0.942 5.492 4.550 0.000 0.000 0.343 90 Y C -0.201 175.748 175.900 0.083 0.000 1.025 90 Y CA -1.534 56.612 58.100 0.076 0.000 1.082 90 Y CB 2.007 40.524 38.460 0.095 0.000 1.264 90 Y HN 0.615 nan 8.280 nan 0.000 0.478 91 A N 3.212 126.160 122.820 0.213 0.000 2.340 91 A HA 0.545 4.865 4.320 -0.000 0.000 0.297 91 A C -1.810 175.944 177.584 0.284 0.000 1.195 91 A CA -0.545 51.584 52.037 0.153 0.000 0.769 91 A CB 0.083 19.118 19.000 0.058 0.000 1.163 91 A HN 0.740 nan 8.150 nan 0.000 0.472 92 F N 5.538 125.649 119.950 0.267 0.000 2.443 92 F HA 0.485 5.012 4.527 -0.000 0.000 0.353 92 F C -1.679 174.210 175.800 0.147 0.000 1.101 92 F CA -1.781 56.348 58.000 0.215 0.000 1.226 92 F CB 0.925 40.062 39.000 0.228 0.000 1.140 92 F HN 0.402 nan 8.300 nan 0.000 0.557 93 P HA -0.014 nan 4.420 nan 0.000 0.265 93 P C -0.769 176.550 177.300 0.031 0.000 1.193 93 P CA 0.088 63.047 63.100 -0.235 0.000 0.765 93 P CB 0.365 31.836 31.700 -0.382 0.000 0.823 94 N N 1.462 120.220 118.700 0.097 0.000 2.280 94 N HA -0.008 4.732 4.740 -0.000 0.000 0.192 94 N C 0.344 175.936 175.510 0.137 0.000 1.109 94 N CA -0.435 52.708 53.050 0.155 0.000 0.855 94 N CB 0.525 39.075 38.487 0.106 0.000 0.974 94 N HN 0.469 nan 8.380 nan 0.000 0.482 95 Q N 0.417 120.260 119.800 0.073 0.000 2.438 95 Q HA 0.356 4.696 4.340 -0.000 0.000 0.272 95 Q C -2.345 173.653 176.000 -0.003 0.000 0.994 95 Q CA -0.805 54.999 55.803 0.002 0.000 0.887 95 Q CB 1.666 30.263 28.738 -0.235 0.000 1.432 95 Q HN 0.105 nan 8.270 nan 0.000 0.392 96 L N 1.640 122.831 121.223 -0.054 0.000 2.365 96 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 96 L C -0.740 176.206 176.870 0.126 0.000 1.000 96 L CA -0.038 54.806 54.840 0.007 0.000 0.819 96 L CB 2.366 44.297 42.059 -0.213 0.000 1.284 96 L HN 0.687 nan 8.230 nan 0.000 0.418 97 T N 2.847 117.547 114.554 0.243 0.000 2.809 97 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 97 T C -0.669 174.118 174.700 0.145 0.000 0.992 97 T CA -0.335 61.890 62.100 0.208 0.000 0.957 97 T CB 1.256 70.331 68.868 0.345 0.000 0.942 97 T HN 0.207 nan 8.240 nan 0.000 0.439 98 V N 2.881 122.863 119.914 0.113 0.000 2.532 98 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 98 V C 0.128 176.266 176.094 0.072 0.000 1.041 98 V CA -0.667 61.694 62.300 0.101 0.000 0.926 98 V CB 1.905 33.786 31.823 0.095 0.000 0.992 98 V HN 0.835 nan 8.190 nan 0.000 0.457 99 S N 5.100 120.839 115.700 0.065 0.000 2.677 99 S HA 0.584 5.054 4.470 -0.000 0.000 0.283 99 S C -2.810 171.816 174.600 0.044 0.000 1.159 99 S CA -1.119 57.108 58.200 0.045 0.000 1.001 99 S CB 2.057 65.276 63.200 0.032 0.000 1.032 99 S HN 0.609 nan 8.310 nan 0.000 0.487 100 P HA 0.232 nan 4.420 nan 0.000 0.272 100 P C 0.568 177.884 177.300 0.027 0.000 1.240 100 P CA -0.264 62.851 63.100 0.026 0.000 0.791 100 P CB 0.702 32.412 31.700 0.017 0.000 0.978 101 A N 1.390 124.224 122.820 0.023 0.000 2.015 101 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 101 A C 1.177 178.765 177.584 0.006 0.000 1.163 101 A CA 1.650 53.700 52.037 0.022 0.000 0.646 101 A CB -0.724 18.289 19.000 0.022 0.000 0.806 101 A HN 0.753 nan 8.150 nan 0.000 0.448 102 A N -1.266 121.554 122.820 0.000 0.000 2.498 102 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 102 A C -0.766 176.811 177.584 -0.012 0.000 1.075 102 A CA -0.535 51.493 52.037 -0.014 0.000 0.714 102 A CB 0.948 19.940 19.000 -0.014 0.000 1.299 102 A HN 0.234 nan 8.150 nan 0.000 0.407 103 L N 0.854 122.064 121.223 -0.022 0.000 2.334 103 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 103 L C -0.795 176.066 176.870 -0.016 0.000 1.018 103 L CA -1.040 53.789 54.840 -0.017 0.000 0.811 103 L CB 2.038 44.083 42.059 -0.024 0.000 1.271 103 L HN 0.449 nan 8.230 nan 0.000 0.443 104 V N 1.739 121.646 119.914 -0.010 0.000 2.588 104 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 104 V C -2.320 173.769 176.094 -0.007 0.000 1.042 104 V CA -1.824 60.471 62.300 -0.009 0.000 0.877 104 V CB 2.095 33.915 31.823 -0.004 0.000 0.996 104 V HN 0.576 nan 8.190 nan 0.000 0.425 105 P HA 0.234 nan 4.420 nan 0.000 0.260 105 P C 0.901 178.200 177.300 -0.003 0.000 1.185 105 P CA 1.496 64.592 63.100 -0.007 0.000 0.763 105 P CB 0.430 32.126 31.700 -0.007 0.000 0.776 106 G N 2.546 111.346 108.800 -0.000 0.000 2.316 106 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.203 106 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.203 106 G C -0.140 174.763 174.900 0.005 0.000 0.999 106 G CA -0.526 44.576 45.100 0.002 0.000 0.649 106 G HN 0.471 nan 8.290 nan 0.000 0.489 107 D N 2.164 122.567 120.400 0.005 0.000 2.458 107 D HA 0.326 4.966 4.640 -0.000 0.000 0.243 107 D C -0.653 175.656 176.300 0.015 0.000 1.146 107 D CA -0.369 53.636 54.000 0.010 0.000 0.877 107 D CB 1.785 42.590 40.800 0.009 0.000 1.176 107 D HN 0.263 nan 8.370 nan 0.000 0.461 108 P HA 0.017 nan 4.420 nan 0.000 0.235 108 P C 0.098 177.422 177.300 0.040 0.000 1.177 108 P CA 0.543 63.658 63.100 0.025 0.000 0.785 108 P CB 1.176 32.888 31.700 0.019 0.000 0.885 109 E N -1.068 119.159 120.200 0.045 0.000 2.390 109 E HA 0.528 4.878 4.350 -0.000 0.000 0.277 109 E C -2.131 174.518 176.600 0.082 0.000 0.939 109 E CA -0.992 55.450 56.400 0.070 0.000 0.769 109 E CB 3.051 32.780 29.700 0.048 0.000 1.251 109 E HN -0.262 nan 8.360 nan 0.000 0.450 110 V N 1.732 121.730 119.914 0.140 0.000 2.808 110 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 110 V C -1.538 174.690 176.094 0.223 0.000 1.099 110 V CA -0.097 62.295 62.300 0.153 0.000 0.920 110 V CB 1.634 33.541 31.823 0.140 0.000 1.014 110 V HN 0.817 nan 8.190 nan 0.000 0.425 111 A N 4.750 127.651 122.820 0.135 0.000 2.355 111 A HA 0.864 5.184 4.320 -0.000 0.000 0.324 111 A C -0.732 176.919 177.584 0.111 0.000 1.117 111 A CA -0.351 51.725 52.037 0.065 0.000 0.785 111 A CB 1.596 20.581 19.000 -0.025 0.000 1.254 111 A HN 1.489 nan 8.150 nan 0.000 0.453 112 c N 1.477 120.110 118.600 0.054 0.000 2.397 112 c HA 0.773 5.343 4.570 -0.000 0.000 0.325 112 c C -0.223 173.872 174.090 0.008 0.000 1.201 112 c CA -0.055 56.360 56.329 0.143 0.000 1.377 112 c CB 0.197 42.946 42.510 0.398 0.000 2.038 112 c HN 0.856 nan 8.230 nan 0.000 0.457 113 T N 4.887 119.477 114.554 0.060 0.000 2.779 113 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 113 T C -0.032 174.719 174.700 0.084 0.000 0.987 113 T CA -0.132 61.959 62.100 -0.014 0.000 0.966 113 T CB 1.379 70.175 68.868 -0.120 0.000 0.933 113 T HN 1.003 nan 8.240 nan 0.000 0.442 114 A N 3.491 126.392 122.820 0.135 0.000 2.260 114 A HA 0.595 4.915 4.320 -0.000 0.000 0.308 114 A C -0.566 177.011 177.584 -0.011 0.000 1.254 114 A CA -0.507 51.586 52.037 0.094 0.000 0.874 114 A CB -0.095 18.956 19.000 0.084 0.000 1.153 114 A HN 0.907 nan 8.150 nan 0.000 0.527 115 H N 1.086 120.141 119.070 -0.025 0.000 2.487 115 H HA 0.448 5.004 4.556 -0.000 0.000 0.333 115 H C -0.172 175.145 175.328 -0.019 0.000 1.114 115 H CA -0.026 56.018 56.048 -0.008 0.000 1.310 115 H CB 0.767 30.527 29.762 -0.003 0.000 1.462 115 H HN 0.765 nan 8.280 nan 0.000 0.516 116 K N -0.100 120.359 120.400 0.099 0.000 3.393 116 K HA -0.129 4.191 4.320 -0.000 0.000 0.272 116 K C -1.039 175.581 176.600 0.033 0.000 1.004 116 K CA 0.230 56.545 56.287 0.047 0.000 0.764 116 K CB -1.030 31.502 32.500 0.054 0.000 1.373 116 K HN 0.266 nan 8.250 nan 0.000 0.458 117 V N 0.010 119.956 119.914 0.053 0.000 2.769 117 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 117 V C -0.495 175.702 176.094 0.172 0.000 1.061 117 V CA 0.251 62.589 62.300 0.062 0.000 0.931 117 V CB 2.316 34.135 31.823 -0.007 0.000 1.010 117 V HN 0.355 nan 8.190 nan 0.000 0.433 118 T N 6.662 121.323 114.554 0.178 0.000 2.885 118 T HA 0.558 4.908 4.350 -0.000 0.000 0.322 118 T C -3.168 171.662 174.700 0.218 0.000 1.387 118 T CA -0.988 61.264 62.100 0.253 0.000 1.041 118 T CB 2.285 71.309 68.868 0.260 0.000 1.287 118 T HN 0.681 nan 8.240 nan 0.000 0.491 119 P HA 0.247 nan 4.420 nan 0.000 0.274 119 P C 0.810 178.166 177.300 0.092 0.000 1.246 119 P CA -0.277 62.910 63.100 0.146 0.000 0.795 119 P CB 0.808 32.567 31.700 0.098 0.000 1.006 120 V N -3.170 116.754 119.914 0.016 0.000 3.660 120 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 120 V C 0.806 176.877 176.094 -0.037 0.000 1.317 120 V CA 0.113 62.393 62.300 -0.034 0.000 1.097 120 V CB -0.925 30.782 31.823 -0.192 0.000 0.863 120 V HN 0.536 nan 8.190 nan 0.000 0.438 121 D N 1.573 121.954 120.400 -0.031 0.000 2.382 121 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 121 D C -1.851 174.448 176.300 -0.002 0.000 1.120 121 D CA -1.296 52.687 54.000 -0.027 0.000 0.890 121 D CB 1.945 42.730 40.800 -0.024 0.000 1.201 121 D HN 0.127 nan 8.370 nan 0.000 0.433 122 P HA -0.089 nan 4.420 nan 0.000 0.223 122 P C 0.586 177.896 177.300 0.017 0.000 1.144 122 P CA 0.893 64.005 63.100 0.019 0.000 0.783 122 P CB 0.118 31.825 31.700 0.012 0.000 0.771 123 N N -1.309 117.396 118.700 0.008 0.000 2.494 123 N HA 0.012 4.752 4.740 -0.000 0.000 0.182 123 N C 1.407 176.921 175.510 0.007 0.000 1.076 123 N CA 1.013 54.068 53.050 0.008 0.000 0.908 123 N CB -0.199 38.291 38.487 0.005 0.000 0.967 123 N HN 0.100 nan 8.380 nan 0.000 0.449 124 A N -0.742 122.082 122.820 0.007 0.000 1.988 124 A HA 0.307 4.627 4.320 -0.000 0.000 0.198 124 A C 0.201 177.786 177.584 0.000 0.000 1.507 124 A CA -0.069 51.969 52.037 0.001 0.000 0.901 124 A CB 0.097 19.101 19.000 0.006 0.000 1.007 124 A HN 0.160 nan 8.150 nan 0.000 0.502 125 L N 1.415 122.639 121.223 0.001 0.000 2.272 125 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 125 L C -0.859 176.001 176.870 -0.016 0.000 1.032 125 L CA 0.040 54.863 54.840 -0.028 0.000 0.810 125 L CB 1.366 43.410 42.059 -0.024 0.000 1.205 125 L HN 0.085 nan 8.230 nan 0.000 0.422 126 S N 4.610 120.266 115.700 -0.073 0.000 2.521 126 S HA 0.691 5.161 4.470 -0.000 0.000 0.295 126 S C -1.013 173.524 174.600 -0.105 0.000 1.098 126 S CA -0.285 57.915 58.200 -0.000 0.000 0.999 126 S CB 1.031 64.255 63.200 0.041 0.000 1.034 126 S HN 0.369 nan 8.310 nan 0.000 0.483 127 F N 1.362 121.386 119.950 0.123 0.000 2.480 127 F HA 0.625 5.152 4.527 -0.000 0.000 0.329 127 F C 0.670 176.697 175.800 0.377 0.000 1.091 127 F CA -0.381 57.759 58.000 0.235 0.000 0.972 127 F CB 2.013 41.122 39.000 0.182 0.000 1.150 127 F HN 0.377 nan 8.300 nan 0.000 0.467 128 S N 2.735 118.755 115.700 0.534 0.000 2.548 128 S HA 0.660 5.130 4.470 -0.000 0.000 0.286 128 S C -1.764 172.880 174.600 0.074 0.000 1.098 128 S CA -0.554 57.841 58.200 0.326 0.000 0.930 128 S CB 2.069 65.366 63.200 0.161 0.000 1.070 128 S HN 0.470 nan 8.310 nan 0.000 0.480 129 L N 3.779 124.813 121.223 -0.315 0.000 2.316 129 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 129 L C -1.626 175.076 176.870 -0.280 0.000 1.006 129 L CA -0.268 54.182 54.840 -0.649 0.000 0.836 129 L CB 0.405 41.528 42.059 -1.560 0.000 1.221 129 L HN 0.599 nan 8.230 nan 0.000 0.418 130 L N 5.387 126.551 121.223 -0.098 0.000 2.334 130 L HA 0.712 5.052 4.340 -0.000 0.000 0.276 130 L C -0.663 176.259 176.870 0.086 0.000 1.014 130 L CA -1.039 53.805 54.840 0.006 0.000 0.815 130 L CB 2.081 44.169 42.059 0.048 0.000 1.268 130 L HN 0.381 nan 8.230 nan 0.000 0.428 131 V N 2.976 122.922 119.914 0.053 0.000 2.487 131 V HA 0.871 4.991 4.120 -0.000 0.000 0.298 131 V C 0.457 176.599 176.094 0.079 0.000 1.028 131 V CA 0.712 63.068 62.300 0.092 0.000 0.860 131 V CB 0.862 32.700 31.823 0.026 0.000 0.991 131 V HN 1.004 nan 8.190 nan 0.000 0.427 132 G N 5.591 114.467 108.800 0.126 0.000 2.528 132 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.262 132 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.262 132 G C 0.714 175.581 174.900 -0.055 0.000 1.200 132 G CA 0.070 45.189 45.100 0.033 0.000 0.951 132 G HN 2.039 nan 8.290 nan 0.000 0.566 133 G N -0.428 108.331 108.800 -0.067 0.000 3.820 133 G HA2 0.515 4.475 3.960 -0.000 0.000 0.293 133 G HA3 0.515 4.475 3.960 -0.000 0.000 0.293 133 G C 0.199 175.072 174.900 -0.045 0.000 1.152 133 G CA 0.562 45.609 45.100 -0.089 0.000 0.921 133 G HN 0.555 nan 8.290 nan 0.000 0.544 134 Q N 0.397 120.182 119.800 -0.025 0.000 2.387 134 Q HA 0.317 4.657 4.340 -0.000 0.000 0.273 134 Q C -0.528 175.465 176.000 -0.012 0.000 1.089 134 Q CA -0.611 55.184 55.803 -0.013 0.000 0.824 134 Q CB 1.962 30.695 28.738 -0.008 0.000 1.367 134 Q HN 0.382 nan 8.270 nan 0.000 0.443 135 E N 1.084 121.279 120.200 -0.009 0.000 2.376 135 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 135 E C -0.260 176.321 176.600 -0.032 0.000 1.009 135 E CA -0.370 56.018 56.400 -0.020 0.000 0.902 135 E CB 0.636 30.338 29.700 0.004 0.000 0.972 135 E HN 0.216 nan 8.360 nan 0.000 0.439 136 L N 3.789 124.970 121.223 -0.071 0.000 2.500 136 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 136 L C -0.172 176.672 176.870 -0.044 0.000 1.149 136 L CA 0.507 55.307 54.840 -0.067 0.000 0.897 136 L CB 0.061 42.051 42.059 -0.116 0.000 1.178 136 L HN 0.393 nan 8.230 nan 0.000 0.473 137 E N 4.286 124.476 120.200 -0.018 0.000 2.360 137 E HA 0.437 4.787 4.350 -0.000 0.000 0.269 137 E C 0.973 177.576 176.600 0.005 0.000 1.022 137 E CA 0.563 56.963 56.400 0.001 0.000 0.887 137 E CB 0.555 30.258 29.700 0.005 0.000 0.990 137 E HN 0.922 nan 8.360 nan 0.000 0.426 138 G N 2.052 110.865 108.800 0.022 0.000 2.194 138 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 138 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 138 G C 0.309 175.237 174.900 0.047 0.000 0.987 138 G CA -0.167 44.951 45.100 0.030 0.000 0.635 138 G HN 0.760 nan 8.290 nan 0.000 0.520 139 A N 0.604 123.452 122.820 0.047 0.000 2.396 139 A HA 0.626 4.946 4.320 -0.000 0.000 0.279 139 A C 0.470 178.192 177.584 0.231 0.000 1.165 139 A CA 0.651 52.746 52.037 0.096 0.000 0.824 139 A CB 0.423 19.383 19.000 -0.068 0.000 1.100 139 A HN 0.632 nan 8.150 nan 0.000 0.516 140 Q N 2.924 122.864 119.800 0.234 0.000 2.360 140 Q HA 0.521 4.861 4.340 -0.000 0.000 0.254 140 Q C -0.244 175.867 176.000 0.185 0.000 0.975 140 Q CA -0.535 55.378 55.803 0.184 0.000 0.912 140 Q CB 0.990 29.785 28.738 0.095 0.000 1.212 140 Q HN 0.823 nan 8.270 nan 0.000 0.452 141 A N 4.759 127.649 122.820 0.117 0.000 2.396 141 A HA 0.140 4.460 4.320 -0.000 0.000 0.279 141 A C 0.413 177.881 177.584 -0.193 0.000 1.165 141 A CA -0.384 51.524 52.037 -0.216 0.000 0.824 141 A CB 0.280 19.155 19.000 -0.209 0.000 1.100 141 A HN 0.876 nan 8.150 nan 0.000 0.516 142 L N 2.288 123.352 121.223 -0.264 0.000 2.240 142 L HA 0.248 4.588 4.340 -0.000 0.000 0.211 142 L C 1.381 178.137 176.870 -0.190 0.000 1.106 142 L CA 1.408 56.140 54.840 -0.181 0.000 0.793 142 L CB -1.492 40.467 42.059 -0.168 0.000 0.927 142 L HN 1.235 nan 8.230 nan 0.000 0.446 143 G N -0.565 108.074 108.800 -0.268 0.000 2.697 143 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.684 143 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.684 143 G C -2.878 171.863 174.900 -0.266 0.000 1.274 143 G CA -1.002 43.966 45.100 -0.220 0.000 0.806 143 G HN -0.103 nan 8.290 nan 0.000 0.644 144 P HA 0.291 nan 4.420 nan 0.000 0.271 144 P C -0.330 176.850 177.300 -0.200 0.000 1.220 144 P CA 0.410 63.347 63.100 -0.272 0.000 0.768 144 P CB 0.863 32.456 31.700 -0.178 0.000 0.848 145 E N 1.433 121.506 120.200 -0.211 0.000 2.151 145 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 145 E C -0.681 175.842 176.600 -0.129 0.000 0.936 145 E CA -1.024 55.285 56.400 -0.153 0.000 0.777 145 E CB 1.623 31.234 29.700 -0.147 0.000 1.108 145 E HN 0.154 nan 8.360 nan 0.000 0.401 146 V N 3.538 123.389 119.914 -0.106 0.000 2.435 146 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 146 V C -0.172 175.904 176.094 -0.030 0.000 1.030 146 V CA -0.619 61.629 62.300 -0.086 0.000 0.881 146 V CB 1.397 33.114 31.823 -0.177 0.000 0.983 146 V HN 0.678 nan 8.190 nan 0.000 0.445 147 Q N 2.289 122.113 119.800 0.041 0.000 2.451 147 Q HA 0.529 4.869 4.340 -0.000 0.000 0.281 147 Q C -1.004 175.115 176.000 0.200 0.000 1.099 147 Q CA -0.877 54.972 55.803 0.078 0.000 0.806 147 Q CB 3.016 31.766 28.738 0.020 0.000 1.419 147 Q HN 0.698 nan 8.270 nan 0.000 0.427 148 E N 1.145 121.451 120.200 0.177 0.000 2.373 148 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 148 E C -0.657 175.956 176.600 0.020 0.000 1.073 148 E CA -0.353 56.121 56.400 0.123 0.000 0.894 148 E CB 0.769 30.505 29.700 0.061 0.000 1.008 148 E HN 0.243 nan 8.360 nan 0.000 0.420 149 E N 2.026 122.194 120.200 -0.055 0.000 2.217 149 E HA -0.017 4.333 4.350 -0.000 0.000 0.279 149 E C -0.599 175.982 176.600 -0.033 0.000 1.068 149 E CA 0.163 56.540 56.400 -0.038 0.000 0.882 149 E CB 0.701 30.368 29.700 -0.055 0.000 1.039 149 E HN 0.431 nan 8.360 nan 0.000 0.418 150 E N 3.091 123.286 120.200 -0.008 0.000 2.614 150 E HA -0.061 4.289 4.350 -0.000 0.000 0.321 150 E C -0.469 176.130 176.600 -0.001 0.000 1.354 150 E CA 0.190 56.589 56.400 -0.001 0.000 1.469 150 E CB -0.647 29.055 29.700 0.003 0.000 1.197 150 E HN 0.458 nan 8.360 nan 0.000 0.497 151 E N -0.764 119.431 120.200 -0.008 0.000 2.493 151 E HA -0.152 4.198 4.350 -0.000 0.000 0.324 151 E C -0.321 176.274 176.600 -0.008 0.000 0.983 151 E CA -0.086 56.310 56.400 -0.006 0.000 0.972 151 E CB -1.701 27.998 29.700 -0.000 0.000 1.365 151 E HN 0.387 nan 8.360 nan 0.000 0.404 152 E N 1.262 121.452 120.200 -0.017 0.000 2.485 152 E HA 0.109 4.459 4.350 -0.000 0.000 0.266 152 E C -1.786 174.807 176.600 -0.011 0.000 1.137 152 E CA -0.107 56.282 56.400 -0.018 0.000 1.010 152 E CB 0.571 30.252 29.700 -0.032 0.000 0.986 152 E HN 0.232 nan 8.360 nan 0.000 0.460 153 P HA 0.141 nan 4.420 nan 0.000 0.296 153 P C -1.229 176.065 177.300 -0.009 0.000 1.297 153 P CA -0.754 62.343 63.100 -0.006 0.000 0.947 153 P CB 0.671 32.371 31.700 -0.001 0.000 1.366 154 Q N -0.551 119.245 119.800 -0.007 0.000 2.839 154 Q HA 0.246 4.586 4.340 -0.000 0.000 0.229 154 Q C 0.710 176.705 176.000 -0.009 0.000 1.140 154 Q CA 1.819 57.617 55.803 -0.008 0.000 1.077 154 Q CB -0.360 28.374 28.738 -0.006 0.000 1.335 154 Q HN 0.778 nan 8.270 nan 0.000 0.610 155 G N 0.596 109.391 108.800 -0.009 0.000 2.261 155 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.228 155 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.228 155 G C -0.048 174.844 174.900 -0.013 0.000 2.090 155 G CA 0.321 45.415 45.100 -0.010 0.000 1.588 155 G HN 0.661 nan 8.290 nan 0.000 0.520 156 D N -0.439 119.951 120.400 -0.016 0.000 3.576 156 D HA 0.485 5.125 4.640 -0.000 0.000 0.159 156 D C 0.494 176.780 176.300 -0.023 0.000 1.244 156 D CA 0.545 54.533 54.000 -0.019 0.000 1.449 156 D CB 0.693 41.480 40.800 -0.021 0.000 1.315 156 D HN 0.500 nan 8.370 nan 0.000 0.294 157 E N 0.024 120.207 120.200 -0.029 0.000 2.109 157 E HA 0.278 4.628 4.350 -0.000 0.000 0.168 157 E C -1.242 175.330 176.600 -0.046 0.000 1.133 157 E CA -0.450 55.929 56.400 -0.034 0.000 0.857 157 E CB 0.715 30.397 29.700 -0.030 0.000 2.101 157 E HN 0.140 nan 8.360 nan 0.000 0.480 158 D N 0.261 120.630 120.400 -0.052 0.000 10.050 158 D HA -0.110 4.530 4.640 -0.000 0.000 0.307 158 D C -1.049 175.188 176.300 -0.104 0.000 2.837 158 D CA 0.369 54.327 54.000 -0.070 0.000 2.563 158 D CB -0.225 40.538 40.800 -0.063 0.000 1.087 158 D HN 0.156 nan 8.370 nan 0.000 0.825 159 V N 3.950 123.777 119.914 -0.145 0.000 2.432 159 V HA 0.466 4.586 4.120 -0.000 0.000 0.275 159 V C 0.947 176.791 176.094 -0.418 0.000 1.043 159 V CA -0.377 61.781 62.300 -0.238 0.000 0.925 159 V CB 1.114 32.800 31.823 -0.229 0.000 0.985 159 V HN 0.322 nan 8.190 nan 0.000 0.466 160 L N 4.229 125.200 121.223 -0.421 0.000 2.271 160 L HA 0.715 5.054 4.340 -0.000 0.000 0.265 160 L C -0.877 175.610 176.870 -0.637 0.000 1.013 160 L CA -0.641 53.908 54.840 -0.486 0.000 0.820 160 L CB 1.753 43.706 42.059 -0.177 0.000 1.352 160 L HN 0.393 nan 8.230 nan 0.000 0.443 161 F N -0.536 119.413 119.950 -0.002 0.000 2.575 161 F HA 0.609 5.136 4.527 0.000 0.000 0.330 161 F C 0.028 175.809 175.800 -0.032 0.000 1.056 161 F CA -0.748 57.242 58.000 -0.015 0.000 0.964 161 F CB 1.456 40.449 39.000 -0.011 0.000 1.258 161 F HN 0.215 nan 8.300 nan 0.000 0.484 162 R N 1.146 121.738 120.500 0.153 0.000 2.393 162 R HA 0.757 5.097 4.340 -0.000 0.000 0.315 162 R C -2.107 174.196 176.300 0.006 0.000 0.952 162 R CA -0.447 55.653 56.100 0.000 0.000 0.842 162 R CB 1.334 31.584 30.300 -0.084 0.000 1.163 162 R HN 0.569 nan 8.270 nan 0.000 0.450 163 V N 3.459 123.374 119.914 0.001 0.000 2.487 163 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 163 V C -0.405 175.611 176.094 -0.129 0.000 1.028 163 V CA -0.687 61.606 62.300 -0.012 0.000 0.860 163 V CB 2.095 33.991 31.823 0.121 0.000 0.991 163 V HN 0.793 nan 8.190 nan 0.000 0.427 164 T N 3.735 118.125 114.554 -0.273 0.000 2.786 164 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 164 T C -0.490 173.824 174.700 -0.643 0.000 0.992 164 T CA -0.361 61.494 62.100 -0.408 0.000 0.954 164 T CB 1.664 70.376 68.868 -0.259 0.000 0.934 164 T HN 0.775 nan 8.240 nan 0.000 0.440 165 E N 2.464 122.059 120.200 -1.009 0.000 2.248 165 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 165 E C -0.558 175.529 176.600 -0.855 0.000 1.008 165 E CA -0.708 55.035 56.400 -1.095 0.000 0.856 165 E CB 0.885 29.645 29.700 -1.567 0.000 1.120 165 E HN 0.444 nan 8.360 nan 0.000 0.397 166 R N 2.584 122.598 120.500 -0.811 0.000 2.673 166 R HA 0.464 4.804 4.340 -0.000 0.000 0.281 166 R C -1.111 174.901 176.300 -0.479 0.000 0.991 166 R CA -0.756 55.069 56.100 -0.457 0.000 0.896 166 R CB 1.479 31.629 30.300 -0.249 0.000 1.201 166 R HN 0.525 nan 8.270 nan 0.000 0.457 167 W N 2.332 123.603 121.300 -0.048 0.000 2.883 167 W HA 0.430 5.090 4.660 -0.000 0.000 0.335 167 W C -0.042 176.465 176.519 -0.020 0.000 1.083 167 W CA -0.837 56.492 57.345 -0.026 0.000 1.233 167 W CB 1.821 31.276 29.460 -0.008 0.000 1.412 167 W HN 0.211 nan 8.180 nan 0.000 0.490 168 R N 2.773 123.394 120.500 0.201 0.000 2.298 168 R HA 0.389 4.729 4.340 -0.000 0.000 0.310 168 R C -0.227 176.150 176.300 0.128 0.000 1.068 168 R CA -0.439 55.733 56.100 0.121 0.000 0.957 168 R CB 0.758 31.103 30.300 0.074 0.000 1.003 168 R HN 0.428 nan 8.270 nan 0.000 0.454 169 L N 5.715 126.991 121.223 0.088 0.000 2.357 169 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 169 L C -1.543 175.348 176.870 0.034 0.000 1.080 169 L CA -1.766 53.107 54.840 0.054 0.000 0.803 169 L CB 1.068 43.147 42.059 0.033 0.000 1.174 169 L HN 0.378 nan 8.230 nan 0.000 0.443 170 P HA 0.361 nan 4.420 nan 0.000 0.281 170 P C -2.746 174.557 177.300 0.005 0.000 1.281 170 P CA -1.794 61.315 63.100 0.013 0.000 0.811 170 P CB 0.015 31.720 31.700 0.009 0.000 1.154 171 P HA 0.172 nan 4.420 nan 0.000 0.271 171 P C 1.018 178.316 177.300 -0.004 0.000 1.216 171 P CA -0.018 63.082 63.100 0.001 0.000 0.771 171 P CB 0.720 32.422 31.700 0.002 0.000 0.864 172 L N 1.350 122.569 121.223 -0.007 0.000 2.362 172 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 172 L C 1.538 178.403 176.870 -0.008 0.000 1.134 172 L CA 1.162 55.995 54.840 -0.011 0.000 0.807 172 L CB -1.000 41.050 42.059 -0.015 0.000 0.927 172 L HN 0.784 nan 8.230 nan 0.000 0.447 173 G N -0.065 108.732 108.800 -0.004 0.000 2.632 173 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 173 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 173 G C -0.168 174.730 174.900 -0.002 0.000 1.341 173 G CA -0.197 44.902 45.100 -0.002 0.000 0.880 173 G HN 0.257 nan 8.290 nan 0.000 0.566 174 T N 0.745 115.299 114.554 -0.001 0.000 3.393 174 T HA 0.577 4.927 4.350 -0.000 0.000 0.359 174 T C -2.519 172.181 174.700 0.000 0.000 1.380 174 T CA 0.262 62.361 62.100 -0.001 0.000 1.132 174 T CB 1.166 70.033 68.868 -0.001 0.000 1.284 174 T HN 1.216 nan 8.240 nan 0.000 0.477 175 P HA 0.252 nan 4.420 nan 0.000 0.264 175 P C -0.258 177.042 177.300 0.000 0.000 1.193 175 P CA -0.330 62.770 63.100 0.001 0.000 0.763 175 P CB 0.352 32.054 31.700 0.003 0.000 0.810 176 V N 5.909 125.822 119.914 -0.002 0.000 2.585 176 V HA 0.066 4.185 4.120 -0.000 0.000 0.296 176 V C -1.661 174.431 176.094 -0.004 0.000 1.035 176 V CA -0.972 61.325 62.300 -0.005 0.000 1.084 176 V CB -0.035 31.784 31.823 -0.007 0.000 0.953 176 V HN 0.643 nan 8.190 nan 0.000 0.483 177 P HA 0.185 nan 4.420 nan 0.000 0.271 177 P C -1.850 175.442 177.300 -0.012 0.000 1.216 177 P CA -1.340 61.758 63.100 -0.002 0.000 0.776 177 P CB 0.109 31.806 31.700 -0.004 0.000 0.881 178 P HA 0.019 nan 4.420 nan 0.000 0.226 178 P C -0.110 177.158 177.300 -0.053 0.000 1.153 178 P CA 1.090 64.181 63.100 -0.015 0.000 0.777 178 P CB 0.419 32.123 31.700 0.007 0.000 0.794 179 A N -1.171 121.600 122.820 -0.082 0.000 2.599 179 A HA 0.617 4.937 4.320 -0.000 0.000 0.294 179 A C -1.412 176.016 177.584 -0.260 0.000 1.055 179 A CA -0.643 51.264 52.037 -0.216 0.000 0.683 179 A CB 0.325 19.119 19.000 -0.344 0.000 1.278 179 A HN -0.015 nan 8.150 nan 0.000 0.412 180 L N 0.094 121.111 121.223 -0.345 0.000 2.298 180 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 180 L C -1.234 175.315 176.870 -0.534 0.000 1.010 180 L CA -0.908 53.769 54.840 -0.271 0.000 0.812 180 L CB 1.675 43.638 42.059 -0.161 0.000 1.331 180 L HN 0.758 nan 8.230 nan 0.000 0.450 181 Y N -0.509 119.758 120.300 -0.055 0.000 2.457 181 Y HA 0.382 4.932 4.550 -0.000 0.000 0.343 181 Y C -0.336 175.547 175.900 -0.029 0.000 0.994 181 Y CA -0.723 57.368 58.100 -0.015 0.000 1.031 181 Y CB 1.841 40.305 38.460 0.005 0.000 1.246 181 Y HN 0.445 nan 8.280 nan 0.000 0.449 182 c N 3.768 122.479 118.600 0.184 0.000 2.330 182 c HA 0.662 5.232 4.570 -0.000 0.000 0.344 182 c C -0.476 173.767 174.090 0.255 0.000 1.273 182 c CA -0.168 56.282 56.329 0.201 0.000 1.879 182 c CB 0.238 42.915 42.510 0.278 0.000 2.376 182 c HN 0.948 nan 8.230 nan 0.000 0.534 183 Q N 4.126 124.071 119.800 0.242 0.000 2.321 183 Q HA 0.673 5.013 4.340 -0.000 0.000 0.270 183 Q C -0.973 175.110 176.000 0.139 0.000 1.032 183 Q CA -0.371 55.553 55.803 0.201 0.000 0.784 183 Q CB 1.794 30.617 28.738 0.142 0.000 1.264 183 Q HN 0.977 nan 8.270 nan 0.000 0.448 184 A N 3.015 125.868 122.820 0.056 0.000 2.292 184 A HA 0.716 5.036 4.320 -0.000 0.000 0.319 184 A C -0.761 176.844 177.584 0.035 0.000 1.206 184 A CA -0.326 51.572 52.037 -0.232 0.000 0.835 184 A CB 1.473 20.210 19.000 -0.438 0.000 1.164 184 A HN 0.686 nan 8.150 nan 0.000 0.505 185 T N 2.914 117.453 114.554 -0.026 0.000 2.848 185 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 185 T C -0.546 174.215 174.700 0.101 0.000 0.995 185 T CA -0.210 61.955 62.100 0.108 0.000 0.970 185 T CB 1.185 70.082 68.868 0.048 0.000 0.976 185 T HN 0.708 nan 8.240 nan 0.000 0.441 186 M N 3.440 123.165 119.600 0.207 0.000 2.243 186 M HA 0.532 5.012 4.480 -0.000 0.000 0.324 186 M C -1.120 175.179 176.300 -0.001 0.000 1.031 186 M CA -0.598 54.772 55.300 0.116 0.000 0.949 186 M CB 1.133 33.890 32.600 0.261 0.000 1.615 186 M HN 0.440 nan 8.290 nan 0.000 0.430 187 R N 5.530 126.013 120.500 -0.028 0.000 2.393 187 R HA 0.751 5.091 4.340 -0.000 0.000 0.315 187 R C -1.457 174.802 176.300 -0.068 0.000 0.952 187 R CA -0.511 55.558 56.100 -0.051 0.000 0.842 187 R CB 1.536 31.821 30.300 -0.025 0.000 1.163 187 R HN 0.694 nan 8.270 nan 0.000 0.450 188 L N 2.633 123.795 121.223 -0.102 0.000 2.277 188 L HA 0.581 4.921 4.340 -0.000 0.000 0.254 188 L C -2.344 174.490 176.870 -0.059 0.000 1.044 188 L CA -2.813 51.972 54.840 -0.091 0.000 0.842 188 L CB 2.073 44.031 42.059 -0.169 0.000 1.422 188 L HN 0.310 nan 8.230 nan 0.000 0.422 189 P HA 0.078 nan 4.420 nan 0.000 0.260 189 P C 0.628 177.921 177.300 -0.011 0.000 1.185 189 P CA 0.945 64.040 63.100 -0.008 0.000 0.763 189 P CB 0.368 32.076 31.700 0.013 0.000 0.776 190 G N 2.362 111.154 108.800 -0.013 0.000 2.184 190 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 190 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 190 G C -0.167 174.716 174.900 -0.029 0.000 0.975 190 G CA -0.171 44.922 45.100 -0.012 0.000 0.642 190 G HN 0.484 nan 8.290 nan 0.000 0.536 191 L N -0.478 120.713 121.223 -0.053 0.000 2.401 191 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 191 L C -0.345 176.466 176.870 -0.098 0.000 0.991 191 L CA -0.831 53.958 54.840 -0.085 0.000 0.818 191 L CB 2.432 44.406 42.059 -0.142 0.000 1.321 191 L HN 0.209 nan 8.230 nan 0.000 0.413 192 E N 3.532 123.672 120.200 -0.101 0.000 2.265 192 E HA 0.562 4.912 4.350 -0.000 0.000 0.262 192 E C -1.826 174.686 176.600 -0.146 0.000 0.889 192 E CA -0.481 55.859 56.400 -0.100 0.000 0.789 192 E CB 1.526 31.188 29.700 -0.065 0.000 1.221 192 E HN 0.463 nan 8.360 nan 0.000 0.414 193 L N 2.496 123.601 121.223 -0.197 0.000 2.346 193 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 193 L C -0.131 176.525 176.870 -0.356 0.000 1.007 193 L CA -0.907 53.689 54.840 -0.407 0.000 0.818 193 L CB 2.031 43.670 42.059 -0.699 0.000 1.284 193 L HN 0.375 nan 8.230 nan 0.000 0.424 194 S N 0.224 115.697 115.700 -0.377 0.000 2.564 194 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 194 S C -1.704 172.970 174.600 0.123 0.000 1.124 194 S CA -0.503 57.691 58.200 -0.009 0.000 0.869 194 S CB 1.505 64.705 63.200 0.000 0.000 1.105 194 S HN 0.688 nan 8.310 nan 0.000 0.472 195 H N 3.008 122.243 119.070 0.275 0.000 3.108 195 H HA 0.426 4.982 4.556 -0.000 0.000 0.329 195 H C -1.071 174.366 175.328 0.182 0.000 0.978 195 H CA -0.415 55.793 56.048 0.267 0.000 1.413 195 H CB 0.955 30.995 29.762 0.464 0.000 1.670 195 H HN 0.655 nan 8.280 nan 0.000 0.512 196 R N 4.216 124.908 120.500 0.321 0.000 2.343 196 R HA 0.309 4.649 4.340 -0.000 0.000 0.320 196 R C -1.011 175.493 176.300 0.339 0.000 0.956 196 R CA -0.604 55.667 56.100 0.286 0.000 0.836 196 R CB 1.140 31.512 30.300 0.120 0.000 1.151 196 R HN 0.690 nan 8.270 nan 0.000 0.450 197 Q N 2.936 122.963 119.800 0.377 0.000 2.330 197 Q HA 0.489 4.829 4.340 -0.000 0.000 0.269 197 Q C -1.223 174.926 176.000 0.248 0.000 1.022 197 Q CA -0.607 55.387 55.803 0.319 0.000 0.796 197 Q CB 2.071 30.993 28.738 0.307 0.000 1.271 197 Q HN 0.789 nan 8.270 nan 0.000 0.450 198 A N 4.302 127.228 122.820 0.176 0.000 2.462 198 A HA 0.397 4.717 4.320 -0.000 0.000 0.243 198 A C -0.491 176.999 177.584 -0.156 0.000 1.076 198 A CA 0.062 52.026 52.037 -0.121 0.000 0.773 198 A CB 0.088 19.064 19.000 -0.041 0.000 1.010 198 A HN 0.791 nan 8.150 nan 0.000 0.493 199 I N 3.986 124.368 120.570 -0.313 0.000 2.466 199 I HA 0.263 4.433 4.170 -0.000 0.000 0.279 199 I C -2.425 173.575 176.117 -0.195 0.000 1.033 199 I CA -1.926 59.268 61.300 -0.176 0.000 1.123 199 I CB 2.083 40.001 38.000 -0.138 0.000 1.237 199 I HN 0.386 nan 8.210 nan 0.000 0.460 200 P HA 0.075 nan 4.420 nan 0.000 0.268 200 P C -0.605 176.649 177.300 -0.078 0.000 1.205 200 P CA -0.130 62.911 63.100 -0.098 0.000 0.771 200 P CB 0.782 32.448 31.700 -0.056 0.000 0.858 201 V N 5.212 125.084 119.914 -0.071 0.000 2.293 201 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 201 V C 0.270 176.345 176.094 -0.032 0.000 1.021 201 V CA -0.427 61.843 62.300 -0.050 0.000 0.815 201 V CB 0.400 32.193 31.823 -0.051 0.000 1.025 201 V HN 0.366 nan 8.190 nan 0.000 0.448 202 L N 6.088 127.296 121.223 -0.024 0.000 2.363 202 L HA 0.291 4.631 4.340 -0.000 0.000 0.286 202 L C 1.447 178.310 176.870 -0.013 0.000 1.106 202 L CA -0.201 54.630 54.840 -0.016 0.000 0.859 202 L CB 0.300 42.352 42.059 -0.012 0.000 1.223 202 L HN 0.610 nan 8.230 nan 0.000 0.446 203 I N -0.001 120.562 120.570 -0.011 0.000 2.423 203 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 203 I C 1.675 177.788 176.117 -0.006 0.000 1.151 203 I CA 1.110 62.405 61.300 -0.009 0.000 1.421 203 I CB -0.271 37.725 38.000 -0.007 0.000 1.079 203 I HN 0.532 nan 8.210 nan 0.000 0.431 204 E N 1.108 121.305 120.200 -0.005 0.000 2.463 204 E HA 0.313 4.663 4.350 -0.000 0.000 0.193 204 E C 0.744 177.343 176.600 -0.003 0.000 1.041 204 E CA 0.276 56.674 56.400 -0.004 0.000 0.879 204 E CB 0.004 29.702 29.700 -0.003 0.000 0.997 204 E HN 0.475 nan 8.360 nan 0.000 0.478 205 G N 0.821 109.619 108.800 -0.004 0.000 2.707 205 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 205 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 205 G C -0.407 174.491 174.900 -0.003 0.000 1.315 205 G CA -0.341 44.758 45.100 -0.003 0.000 0.832 205 G HN 0.141 nan 8.290 nan 0.000 0.573 206 R N 0.000 120.499 120.500 -0.002 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 206 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535