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 3bzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQSLTTALEN LLRHLSQEIP ATPGIRVIDI PFPLKDAFDA LSWLASQQTY DATA SEQUENCE PQFYWQQRNG DEEAVVLGAI TRFTSLDQAQ RFLRQHPEHA DLRIWGLNAF DATA SEQUENCE DPSQGNLLLP RLEWRRCGGK ATLRLTLFSE SSLQHDAIQA KEFIATLVSI DATA SEQUENCE KPLPGLHLTT TREQHWPDKT GWTQLIELAT KTIAEGELDK VVLARATDLH DATA SEQUENCE FASPVNAAAM MAASRRLNLN CYHFYMAFDG ENAFLGSSPE RLWRRRDKAL DATA SEQUENCE RTEALAGTVA NNPDDKQAQQ LGEWLMADDK NQRENMLVVE DICQRLQADT DATA SEQUENCE QTLDVLPPQV LRLRKVQHLR RCIWTSLNKA DDVICLHQLQ PTAAVAGLPR DATA SEQUENCE DLARQFIARH EPFTREWYAG SAGYLSLQQS EFCVSLRSAK ISGNVVRLYA DATA SEQUENCE GAGIVRGSDP EQEWQEIDNK AAGLRTLLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 Q N 1.375 121.141 119.800 -0.057 0.000 2.187 2 Q HA 0.159 4.498 4.340 -0.002 0.000 0.199 2 Q C 1.593 177.481 176.000 -0.187 0.000 0.957 2 Q CA 2.422 58.169 55.803 -0.093 0.000 0.857 2 Q CB 0.073 28.767 28.738 -0.073 0.000 0.929 2 Q HN 0.675 nan 8.270 nan 0.000 0.453 3 S N 0.028 115.561 115.700 -0.279 0.000 2.356 3 S HA -0.112 4.357 4.470 -0.002 0.000 0.223 3 S C 1.596 175.784 174.600 -0.686 0.000 1.032 3 S CA 1.124 58.971 58.200 -0.588 0.000 1.005 3 S CB -0.416 62.273 63.200 -0.852 0.000 0.867 3 S HN 0.422 nan 8.310 nan 0.000 0.449 4 L N 1.723 122.670 121.223 -0.461 0.000 1.994 4 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 4 L C 2.318 179.099 176.870 -0.149 0.000 1.071 4 L CA 2.072 56.760 54.840 -0.253 0.000 0.745 4 L CB -1.570 40.377 42.059 -0.187 0.000 0.892 4 L HN 0.236 nan 8.230 nan 0.000 0.431 5 T N -0.844 113.645 114.554 -0.108 0.000 2.597 5 T HA -0.248 4.101 4.350 -0.002 0.000 0.267 5 T C 1.733 176.390 174.700 -0.071 0.000 1.053 5 T CA 2.342 64.407 62.100 -0.060 0.000 1.165 5 T CB -0.796 68.045 68.868 -0.046 0.000 0.863 5 T HN 0.478 nan 8.240 nan 0.000 0.427 6 T N 1.872 116.357 114.554 -0.115 0.000 2.699 6 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 6 T C 2.332 176.977 174.700 -0.092 0.000 1.036 6 T CA 1.328 63.364 62.100 -0.108 0.000 1.147 6 T CB -0.593 68.188 68.868 -0.145 0.000 0.862 6 T HN 0.482 nan 8.240 nan 0.000 0.446 7 A N 1.040 123.781 122.820 -0.132 0.000 1.898 7 A HA 0.077 4.396 4.320 -0.002 0.000 0.216 7 A C 2.330 179.922 177.584 0.013 0.000 1.181 7 A CA 1.007 53.006 52.037 -0.064 0.000 0.620 7 A CB -0.759 18.205 19.000 -0.060 0.000 0.819 7 A HN 0.466 nan 8.150 nan 0.000 0.442 8 L N -0.492 120.739 121.223 0.015 0.000 2.012 8 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 8 L C 2.591 179.492 176.870 0.052 0.000 1.073 8 L CA 1.814 56.686 54.840 0.053 0.000 0.748 8 L CB -0.723 41.367 42.059 0.053 0.000 0.891 8 L HN 0.494 nan 8.230 nan 0.000 0.431 9 E N -0.250 119.966 120.200 0.026 0.000 2.153 9 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 9 E C 1.823 178.451 176.600 0.047 0.000 0.988 9 E CA 0.939 57.355 56.400 0.028 0.000 0.811 9 E CB -0.182 29.521 29.700 0.005 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.466 10 N N 0.997 119.732 118.700 0.057 0.000 2.142 10 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 10 N C 1.716 177.355 175.510 0.214 0.000 1.023 10 N CA 0.704 53.822 53.050 0.113 0.000 0.852 10 N CB -0.064 38.481 38.487 0.096 0.000 0.998 10 N HN 0.069 nan 8.380 nan 0.000 0.424 11 L N 1.050 122.363 121.223 0.150 0.000 2.005 11 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 11 L C 2.318 179.283 176.870 0.158 0.000 1.072 11 L CA 1.147 56.077 54.840 0.150 0.000 0.744 11 L CB -0.925 41.197 42.059 0.104 0.000 0.895 11 L HN 0.202 nan 8.230 nan 0.000 0.433 12 L N -1.205 120.085 121.223 0.113 0.000 2.043 12 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 12 L C 2.768 179.684 176.870 0.077 0.000 1.075 12 L CA 1.233 56.126 54.840 0.088 0.000 0.752 12 L CB -0.527 41.570 42.059 0.064 0.000 0.891 12 L HN 0.270 nan 8.230 nan 0.000 0.432 13 R N -0.728 119.812 120.500 0.067 0.000 2.096 13 R HA -0.218 4.121 4.340 -0.002 0.000 0.240 13 R C 2.245 178.537 176.300 -0.013 0.000 1.139 13 R CA 1.961 58.067 56.100 0.011 0.000 0.952 13 R CB -0.478 29.807 30.300 -0.025 0.000 0.854 13 R HN 0.445 nan 8.270 nan 0.000 0.436 14 H N 0.040 119.125 119.070 0.026 0.000 2.387 14 H HA -0.061 4.493 4.556 -0.004 0.000 0.299 14 H C 1.907 177.253 175.328 0.031 0.000 1.090 14 H CA 1.414 57.479 56.048 0.029 0.000 1.332 14 H CB -0.054 29.728 29.762 0.033 0.000 1.386 14 H HN 0.105 nan 8.280 nan 0.000 0.516 15 L N 0.211 121.530 121.223 0.161 0.000 2.465 15 L HA -0.079 4.260 4.340 -0.002 0.000 0.224 15 L C 1.991 178.900 176.870 0.065 0.000 1.145 15 L CA 0.997 55.899 54.840 0.103 0.000 0.834 15 L CB -0.180 41.935 42.059 0.092 0.000 0.944 15 L HN 0.343 nan 8.230 nan 0.000 0.451 16 S N -2.236 113.493 115.700 0.047 0.000 2.548 16 S HA 0.044 4.513 4.470 -0.002 0.000 0.215 16 S C 0.855 175.464 174.600 0.016 0.000 0.976 16 S CA -0.408 57.808 58.200 0.026 0.000 0.908 16 S CB 0.053 63.263 63.200 0.016 0.000 0.781 16 S HN 0.368 nan 8.310 nan 0.000 0.519 17 Q N 1.441 121.250 119.800 0.015 0.000 2.443 17 Q HA 0.280 4.619 4.340 -0.002 0.000 0.232 17 Q C -0.334 175.682 176.000 0.027 0.000 1.026 17 Q CA -0.131 55.679 55.803 0.010 0.000 0.924 17 Q CB 0.380 29.122 28.738 0.006 0.000 1.256 17 Q HN 0.422 nan 8.270 nan 0.000 0.519 18 E N 1.046 121.260 120.200 0.023 0.000 2.417 18 E HA 0.001 4.350 4.350 -0.002 0.000 0.261 18 E C -0.909 175.715 176.600 0.039 0.000 1.000 18 E CA 0.102 56.519 56.400 0.028 0.000 0.919 18 E CB 0.383 30.097 29.700 0.023 0.000 0.955 18 E HN 0.224 nan 8.360 nan 0.000 0.455 19 I N 6.593 127.187 120.570 0.041 0.000 2.406 19 I HA 0.275 4.444 4.170 -0.002 0.000 0.290 19 I C -2.079 174.063 176.117 0.041 0.000 0.999 19 I CA -3.006 58.321 61.300 0.046 0.000 1.124 19 I CB 0.882 38.911 38.000 0.050 0.000 1.289 19 I HN 0.407 nan 8.210 nan 0.000 0.441 20 P HA 0.049 nan 4.420 nan 0.000 0.264 20 P C 0.058 177.378 177.300 0.033 0.000 1.183 20 P CA -0.212 62.908 63.100 0.035 0.000 0.763 20 P CB 0.729 32.451 31.700 0.036 0.000 0.807 21 A N 2.706 125.543 122.820 0.028 0.000 2.840 21 A HA 0.348 4.667 4.320 -0.002 0.000 0.269 21 A C 0.665 178.258 177.584 0.014 0.000 1.439 21 A CA -0.052 52.001 52.037 0.026 0.000 1.083 21 A CB -0.924 18.091 19.000 0.025 0.000 1.019 21 A HN 0.608 nan 8.150 nan 0.000 0.607 22 T N -2.867 111.695 114.554 0.014 0.000 2.916 22 T HA 0.653 5.002 4.350 -0.002 0.000 0.292 22 T C -3.273 171.426 174.700 -0.002 0.000 1.055 22 T CA -2.381 59.723 62.100 0.006 0.000 1.009 22 T CB 1.630 70.507 68.868 0.015 0.000 1.118 22 T HN -0.027 nan 8.240 nan 0.000 0.497 23 P HA 0.483 nan 4.420 nan 0.000 0.267 23 P C 0.472 177.775 177.300 0.006 0.000 1.201 23 P CA 0.733 63.811 63.100 -0.036 0.000 0.775 23 P CB 0.234 31.922 31.700 -0.019 0.000 0.854 24 G N 0.557 109.356 108.800 -0.002 0.000 2.345 24 G HA2 0.388 4.347 3.960 -0.002 0.000 0.285 24 G HA3 0.388 4.347 3.960 -0.002 0.000 0.285 24 G C -2.264 172.747 174.900 0.184 0.000 1.297 24 G CA -0.387 44.784 45.100 0.118 0.000 0.875 24 G HN 0.594 nan 8.290 nan 0.000 0.506 25 I N 0.182 120.890 120.570 0.231 0.000 2.722 25 I HA 0.636 4.805 4.170 -0.002 0.000 0.292 25 I C -1.353 174.843 176.117 0.132 0.000 1.267 25 I CA -0.748 60.696 61.300 0.241 0.000 1.036 25 I CB 2.002 40.143 38.000 0.235 0.000 1.281 25 I HN 0.664 nan 8.210 nan 0.000 0.423 26 R N 5.384 125.915 120.500 0.051 0.000 2.744 26 R HA 0.671 5.010 4.340 -0.002 0.000 0.279 26 R C -1.492 174.751 176.300 -0.095 0.000 0.977 26 R CA -0.832 55.276 56.100 0.013 0.000 0.906 26 R CB 2.620 32.952 30.300 0.053 0.000 1.197 26 R HN 0.348 nan 8.270 nan 0.000 0.463 27 V N 4.424 124.263 119.914 -0.125 0.000 2.378 27 V HA 0.481 4.600 4.120 -0.002 0.000 0.288 27 V C -0.054 176.011 176.094 -0.048 0.000 1.016 27 V CA -0.587 61.633 62.300 -0.132 0.000 0.840 27 V CB 1.636 33.318 31.823 -0.235 0.000 0.994 27 V HN 0.542 nan 8.190 nan 0.000 0.431 28 I N 4.357 124.891 120.570 -0.060 0.000 2.355 28 I HA 0.458 4.627 4.170 -0.002 0.000 0.288 28 I C -0.820 175.241 176.117 -0.094 0.000 0.999 28 I CA -0.416 60.822 61.300 -0.105 0.000 1.163 28 I CB 1.656 39.560 38.000 -0.160 0.000 1.316 28 I HN 0.447 nan 8.210 nan 0.000 0.454 29 D N 7.356 127.700 120.400 -0.093 0.000 2.303 29 D HA 0.455 5.094 4.640 -0.002 0.000 0.236 29 D C -0.433 175.830 176.300 -0.062 0.000 1.068 29 D CA -0.199 53.768 54.000 -0.055 0.000 0.830 29 D CB 2.337 43.119 40.800 -0.030 0.000 1.109 29 D HN 0.131 nan 8.370 nan 0.000 0.496 30 I N 4.169 124.723 120.570 -0.026 0.000 2.378 30 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 30 I C -2.166 173.973 176.117 0.036 0.000 0.992 30 I CA -2.812 58.488 61.300 -0.000 0.000 1.154 30 I CB 1.421 39.431 38.000 0.017 0.000 1.315 30 I HN -0.026 nan 8.210 nan 0.000 0.448 31 P HA 0.042 nan 4.420 nan 0.000 0.266 31 P C -0.903 176.437 177.300 0.068 0.000 1.195 31 P CA 0.142 63.261 63.100 0.033 0.000 0.768 31 P CB 0.479 32.183 31.700 0.007 0.000 0.838 32 F N 4.981 124.891 119.950 -0.067 0.000 2.430 32 F HA 0.400 4.927 4.527 0.001 0.000 0.362 32 F C -2.295 173.485 175.800 -0.033 0.000 1.103 32 F CA -2.809 55.158 58.000 -0.055 0.000 1.045 32 F CB 1.418 40.399 39.000 -0.032 0.000 1.276 32 F HN 0.117 nan 8.300 nan 0.000 0.444 33 P HA 0.089 nan 4.420 nan 0.000 0.266 33 P C -0.116 177.213 177.300 0.048 0.000 1.215 33 P CA 0.203 63.260 63.100 -0.073 0.000 0.763 33 P CB 0.796 32.398 31.700 -0.163 0.000 0.806 34 L N 3.428 124.736 121.223 0.142 0.000 3.108 34 L HA 0.262 4.601 4.340 -0.002 0.000 0.251 34 L C 1.457 178.406 176.870 0.132 0.000 1.315 34 L CA -0.159 54.814 54.840 0.222 0.000 1.048 34 L CB -0.170 42.027 42.059 0.230 0.000 1.432 34 L HN 0.202 nan 8.230 nan 0.000 0.543 35 K N -0.340 120.108 120.400 0.080 0.000 2.211 35 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 35 K C -0.124 176.517 176.600 0.068 0.000 1.050 35 K CA 1.066 57.385 56.287 0.053 0.000 0.945 35 K CB 0.243 32.755 32.500 0.019 0.000 0.732 35 K HN 0.553 nan 8.250 nan 0.000 0.451 36 D N -1.134 119.325 120.400 0.097 0.000 2.497 36 D HA 0.310 4.949 4.640 -0.002 0.000 0.243 36 D C -0.742 175.656 176.300 0.162 0.000 1.039 36 D CA -0.681 53.381 54.000 0.104 0.000 1.052 36 D CB 1.138 41.992 40.800 0.090 0.000 1.344 36 D HN 0.021 nan 8.370 nan 0.000 0.553 37 A N -0.247 122.662 122.820 0.148 0.000 2.313 37 A HA 0.488 4.807 4.320 -0.002 0.000 0.261 37 A C -0.961 176.769 177.584 0.244 0.000 1.090 37 A CA -0.333 51.822 52.037 0.196 0.000 0.807 37 A CB 0.197 19.274 19.000 0.129 0.000 1.055 37 A HN 0.453 nan 8.150 nan 0.000 0.492 38 F N 0.454 120.439 119.950 0.057 0.000 2.507 38 F HA 0.439 4.966 4.527 0.001 0.000 0.325 38 F C -0.376 175.300 175.800 -0.205 0.000 1.116 38 F CA -1.443 56.504 58.000 -0.088 0.000 0.930 38 F CB 1.769 40.658 39.000 -0.185 0.000 1.146 38 F HN 0.508 nan 8.300 nan 0.000 0.447 39 D N 5.080 125.061 120.400 -0.699 0.000 2.551 39 D HA 0.282 4.921 4.640 -0.002 0.000 0.223 39 D C 1.170 176.898 176.300 -0.955 0.000 1.144 39 D CA 0.483 54.113 54.000 -0.617 0.000 1.025 39 D CB 0.668 41.233 40.800 -0.390 0.000 1.085 39 D HN 0.699 nan 8.370 nan 0.000 0.506 40 A N 3.520 125.739 122.820 -1.002 0.000 1.948 40 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 40 A C 2.234 179.651 177.584 -0.278 0.000 1.177 40 A CA 0.905 52.498 52.037 -0.740 0.000 0.636 40 A CB -0.455 18.245 19.000 -0.500 0.000 0.815 40 A HN 0.626 nan 8.150 nan 0.000 0.449 41 L N -0.737 120.281 121.223 -0.342 0.000 2.027 41 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 41 L C 2.871 179.559 176.870 -0.304 0.000 1.074 41 L CA 1.655 56.253 54.840 -0.403 0.000 0.745 41 L CB -0.363 41.302 42.059 -0.657 0.000 0.898 41 L HN 0.394 nan 8.230 nan 0.000 0.433 42 S N -0.887 114.632 115.700 -0.301 0.000 2.359 42 S HA -0.272 4.197 4.470 -0.002 0.000 0.224 42 S C 1.404 175.911 174.600 -0.156 0.000 1.035 42 S CA 1.771 59.834 58.200 -0.228 0.000 1.018 42 S CB -0.525 62.542 63.200 -0.221 0.000 0.876 42 S HN 0.604 nan 8.310 nan 0.000 0.448 43 W N 2.299 123.381 121.300 -0.363 0.000 2.333 43 W HA -0.120 4.541 4.660 0.002 0.000 0.316 43 W C 1.790 178.213 176.519 -0.161 0.000 1.215 43 W CA 1.153 58.346 57.345 -0.253 0.000 1.278 43 W CB -0.773 28.509 29.460 -0.297 0.000 1.154 43 W HN 0.193 nan 8.180 nan 0.000 0.486 44 L N 0.523 121.518 121.223 -0.379 0.000 2.012 44 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 44 L C 2.599 179.248 176.870 -0.368 0.000 1.073 44 L CA 1.814 56.341 54.840 -0.522 0.000 0.748 44 L CB -1.239 40.695 42.059 -0.208 0.000 0.891 44 L HN 0.166 nan 8.230 nan 0.000 0.431 45 A N -1.424 121.261 122.820 -0.224 0.000 2.119 45 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 45 A C 2.286 179.769 177.584 -0.169 0.000 1.153 45 A CA 1.418 53.366 52.037 -0.148 0.000 0.692 45 A CB -0.314 18.603 19.000 -0.138 0.000 0.799 45 A HN 0.415 nan 8.150 nan 0.000 0.458 46 S N 0.200 115.772 115.700 -0.214 0.000 2.515 46 S HA -0.002 4.467 4.470 -0.002 0.000 0.231 46 S C 0.697 175.167 174.600 -0.216 0.000 0.987 46 S CA 0.365 58.461 58.200 -0.174 0.000 0.936 46 S CB -0.091 63.037 63.200 -0.121 0.000 0.766 46 S HN 0.603 nan 8.310 nan 0.000 0.528 47 Q N 0.959 120.562 119.800 -0.329 0.000 2.227 47 Q HA 0.335 4.674 4.340 -0.002 0.000 0.245 47 Q C 0.395 176.183 176.000 -0.352 0.000 0.926 47 Q CA -0.245 55.340 55.803 -0.363 0.000 0.895 47 Q CB 0.554 28.988 28.738 -0.505 0.000 1.230 47 Q HN 0.187 nan 8.270 nan 0.000 0.450 48 Q N 0.003 119.627 119.800 -0.294 0.000 2.282 48 Q HA 0.147 4.486 4.340 -0.002 0.000 0.206 48 Q C -0.125 175.666 176.000 -0.349 0.000 0.878 48 Q CA 0.177 55.843 55.803 -0.228 0.000 0.944 48 Q CB 0.463 29.163 28.738 -0.063 0.000 1.100 48 Q HN 0.491 nan 8.270 nan 0.000 0.509 49 T N 1.665 115.956 114.554 -0.439 0.000 2.869 49 T HA 0.389 4.738 4.350 -0.002 0.000 0.295 49 T C -0.577 173.737 174.700 -0.643 0.000 0.987 49 T CA 0.094 61.994 62.100 -0.335 0.000 1.109 49 T CB 0.250 69.023 68.868 -0.157 0.000 0.932 49 T HN -0.010 nan 8.240 nan 0.000 0.518 50 Y N 1.979 122.294 120.300 0.026 0.000 2.562 50 Y HA 0.484 5.034 4.550 -0.001 0.000 0.343 50 Y C -1.955 173.967 175.900 0.038 0.000 1.025 50 Y CA -2.605 55.507 58.100 0.019 0.000 1.082 50 Y CB 0.976 39.456 38.460 0.033 0.000 1.264 50 Y HN 0.475 nan 8.280 nan 0.000 0.478 51 P HA 0.250 nan 4.420 nan 0.000 0.274 51 P C -1.526 175.799 177.300 0.041 0.000 1.256 51 P CA -0.589 62.604 63.100 0.155 0.000 0.795 51 P CB 0.704 32.453 31.700 0.082 0.000 1.038 52 Q N -0.183 119.608 119.800 -0.015 0.000 2.375 52 Q HA 0.641 4.980 4.340 -0.002 0.000 0.271 52 Q C -1.553 174.400 176.000 -0.078 0.000 1.074 52 Q CA -0.488 55.257 55.803 -0.098 0.000 0.808 52 Q CB 2.327 30.954 28.738 -0.184 0.000 1.327 52 Q HN 0.356 nan 8.270 nan 0.000 0.441 53 F N 1.951 121.790 119.950 -0.185 0.000 2.556 53 F HA 0.501 5.027 4.527 -0.002 0.000 0.314 53 F C -1.822 173.958 175.800 -0.033 0.000 1.106 53 F CA -0.792 57.121 58.000 -0.145 0.000 0.911 53 F CB 1.384 40.333 39.000 -0.085 0.000 1.190 53 F HN 0.547 nan 8.300 nan 0.000 0.448 54 Y N 5.441 125.402 120.300 -0.565 0.000 2.425 54 Y HA 0.586 5.135 4.550 -0.002 0.000 0.344 54 Y C -2.130 173.601 175.900 -0.282 0.000 0.969 54 Y CA -1.448 56.508 58.100 -0.240 0.000 1.052 54 Y CB 1.506 39.973 38.460 0.012 0.000 1.215 54 Y HN 0.718 nan 8.280 nan 0.000 0.451 55 W N 7.175 127.876 121.300 -0.998 0.000 3.259 55 W HA 0.487 5.145 4.660 -0.003 0.000 0.331 55 W C -2.009 174.220 176.519 -0.483 0.000 1.144 55 W CA -0.504 56.554 57.345 -0.479 0.000 1.227 55 W CB 1.694 31.224 29.460 0.116 0.000 1.371 55 W HN 0.629 nan 8.180 nan 0.000 0.491 56 Q N 4.405 123.867 119.800 -0.564 0.000 2.321 56 Q HA 0.229 4.568 4.340 -0.002 0.000 0.270 56 Q C -0.387 175.153 176.000 -0.767 0.000 1.032 56 Q CA -0.692 54.847 55.803 -0.440 0.000 0.784 56 Q CB 2.041 30.723 28.738 -0.094 0.000 1.264 56 Q HN 0.473 nan 8.270 nan 0.000 0.448 57 Q N 2.676 122.006 119.800 -0.784 0.000 2.395 57 Q HA -0.035 4.304 4.340 -0.002 0.000 0.271 57 Q C 0.804 176.432 176.000 -0.620 0.000 1.026 57 Q CA 0.643 56.019 55.803 -0.712 0.000 0.900 57 Q CB 0.803 29.422 28.738 -0.198 0.000 1.266 57 Q HN 0.859 nan 8.270 nan 0.000 0.430 58 R N 2.495 122.372 120.500 -1.037 0.000 2.127 58 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 58 R C 0.854 176.936 176.300 -0.363 0.000 1.134 58 R CA 1.842 57.496 56.100 -0.744 0.000 0.975 58 R CB -0.188 29.588 30.300 -0.873 0.000 0.865 58 R HN 0.435 nan 8.270 nan 0.000 0.447 59 N N 0.128 118.662 118.700 -0.277 0.000 2.512 59 N HA 0.022 4.761 4.740 -0.002 0.000 0.183 59 N C 0.912 176.374 175.510 -0.080 0.000 1.073 59 N CA 1.312 54.283 53.050 -0.132 0.000 0.911 59 N CB 0.513 38.950 38.487 -0.084 0.000 0.964 59 N HN 0.600 nan 8.380 nan 0.000 0.447 60 G N -0.116 108.630 108.800 -0.091 0.000 2.179 60 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 60 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 60 G C 0.648 175.550 174.900 0.004 0.000 0.977 60 G CA 0.525 45.610 45.100 -0.025 0.000 0.641 60 G HN 0.474 nan 8.290 nan 0.000 0.533 61 D N 0.238 120.636 120.400 -0.003 0.000 2.327 61 D HA 0.063 4.702 4.640 -0.002 0.000 0.205 61 D C 0.659 176.975 176.300 0.027 0.000 0.989 61 D CA 0.624 54.634 54.000 0.017 0.000 0.873 61 D CB 0.400 41.209 40.800 0.016 0.000 0.955 61 D HN 0.553 nan 8.370 nan 0.000 0.515 62 E N 0.683 120.904 120.200 0.036 0.000 2.187 62 E HA 0.295 4.644 4.350 -0.002 0.000 0.268 62 E C -1.320 175.335 176.600 0.093 0.000 0.896 62 E CA -0.437 56.016 56.400 0.087 0.000 0.766 62 E CB 1.735 31.556 29.700 0.202 0.000 1.142 62 E HN 0.008 nan 8.360 nan 0.000 0.408 63 E N 2.401 122.655 120.200 0.089 0.000 2.321 63 E HA 0.663 5.012 4.350 -0.002 0.000 0.278 63 E C -2.016 174.621 176.600 0.061 0.000 0.902 63 E CA -0.713 55.740 56.400 0.089 0.000 0.758 63 E CB 1.804 31.621 29.700 0.195 0.000 1.213 63 E HN 0.501 nan 8.360 nan 0.000 0.426 64 A N 2.110 124.923 122.820 -0.011 0.000 2.539 64 A HA 0.743 5.062 4.320 -0.002 0.000 0.296 64 A C -1.306 176.243 177.584 -0.059 0.000 1.073 64 A CA -0.639 51.332 52.037 -0.111 0.000 0.700 64 A CB 1.649 20.295 19.000 -0.589 0.000 1.296 64 A HN 0.508 nan 8.150 nan 0.000 0.405 65 V N -0.245 119.776 119.914 0.178 0.000 2.569 65 V HA 0.824 4.943 4.120 -0.002 0.000 0.301 65 V C -0.298 175.879 176.094 0.140 0.000 1.044 65 V CA -0.636 61.789 62.300 0.208 0.000 0.874 65 V CB 0.550 32.640 31.823 0.445 0.000 1.002 65 V HN 1.792 nan 8.190 nan 0.000 0.424 66 V N 3.121 123.016 119.914 -0.032 0.000 2.823 66 V HA 0.959 5.077 4.120 -0.002 0.000 0.312 66 V C -1.260 174.833 176.094 -0.003 0.000 1.072 66 V CA -0.879 61.391 62.300 -0.050 0.000 0.937 66 V CB 1.897 33.548 31.823 -0.287 0.000 1.013 66 V HN 1.047 nan 8.190 nan 0.000 0.430 67 L N 4.057 125.305 121.223 0.042 0.000 2.438 67 L HA 0.986 5.325 4.340 -0.002 0.000 0.270 67 L C 0.043 176.943 176.870 0.050 0.000 0.972 67 L CA 1.011 55.875 54.840 0.039 0.000 0.831 67 L CB 1.410 43.517 42.059 0.079 0.000 1.273 67 L HN 1.846 nan 8.230 nan 0.000 0.405 68 G N 3.739 112.563 108.800 0.040 0.000 3.172 68 G HA2 0.346 4.305 3.960 -0.002 0.000 0.686 68 G HA3 0.346 4.305 3.960 -0.002 0.000 0.686 68 G C -0.516 174.344 174.900 -0.067 0.000 1.009 68 G CA -0.328 44.780 45.100 0.013 0.000 0.787 68 G HN 1.369 nan 8.290 nan 0.000 0.559 69 A N 3.296 126.096 122.820 -0.032 0.000 2.444 69 A HA 0.707 5.026 4.320 -0.002 0.000 0.332 69 A C 1.549 179.086 177.584 -0.078 0.000 1.430 69 A CA -0.069 51.940 52.037 -0.048 0.000 0.975 69 A CB 0.039 19.024 19.000 -0.025 0.000 1.147 69 A HN 1.069 nan 8.150 nan 0.000 0.524 70 I N 1.152 121.664 120.570 -0.097 0.000 2.145 70 I HA -0.206 3.963 4.170 -0.002 0.000 0.244 70 I C 0.679 176.731 176.117 -0.108 0.000 1.075 70 I CA 1.536 62.791 61.300 -0.075 0.000 1.332 70 I CB -0.212 37.762 38.000 -0.044 0.000 1.033 70 I HN 0.540 nan 8.210 nan 0.000 0.410 71 T N 0.417 114.838 114.554 -0.223 0.000 2.933 71 T HA 0.543 4.892 4.350 -0.002 0.000 0.305 71 T C -0.506 173.860 174.700 -0.558 0.000 1.092 71 T CA -0.818 61.022 62.100 -0.433 0.000 1.008 71 T CB 2.298 70.731 68.868 -0.726 0.000 1.102 71 T HN 0.014 nan 8.240 nan 0.000 0.469 72 R N 0.800 120.968 120.500 -0.555 0.000 2.598 72 R HA 0.777 5.116 4.340 -0.002 0.000 0.279 72 R C -1.196 174.660 176.300 -0.740 0.000 0.984 72 R CA -0.707 55.136 56.100 -0.428 0.000 0.999 72 R CB 1.066 31.272 30.300 -0.157 0.000 1.114 72 R HN 0.492 nan 8.270 nan 0.000 0.493 73 F N -0.754 119.181 119.950 -0.025 0.000 2.556 73 F HA 0.252 4.778 4.527 -0.002 0.000 0.314 73 F C 1.083 176.906 175.800 0.038 0.000 1.106 73 F CA -0.877 57.118 58.000 -0.008 0.000 0.911 73 F CB 2.343 41.327 39.000 -0.027 0.000 1.190 73 F HN 0.571 nan 8.300 nan 0.000 0.448 74 T N -2.622 112.060 114.554 0.214 0.000 3.086 74 T HA 0.312 4.661 4.350 -0.002 0.000 0.250 74 T C 0.174 174.972 174.700 0.163 0.000 1.074 74 T CA 0.318 62.521 62.100 0.171 0.000 0.988 74 T CB -0.313 68.623 68.868 0.114 0.000 0.988 74 T HN 0.571 nan 8.240 nan 0.000 0.530 75 S N -0.292 115.509 115.700 0.169 0.000 2.565 75 S HA 0.501 4.970 4.470 -0.002 0.000 0.269 75 S C 0.334 174.980 174.600 0.076 0.000 1.153 75 S CA -0.901 57.367 58.200 0.113 0.000 0.835 75 S CB 1.386 64.638 63.200 0.085 0.000 1.122 75 S HN 0.120 nan 8.310 nan 0.000 0.462 76 L N 0.810 122.047 121.223 0.023 0.000 2.141 76 L HA 0.019 4.358 4.340 -0.002 0.000 0.209 76 L C 1.457 178.298 176.870 -0.049 0.000 1.094 76 L CA 2.014 56.829 54.840 -0.042 0.000 0.763 76 L CB -0.613 41.387 42.059 -0.098 0.000 0.908 76 L HN 0.819 nan 8.230 nan 0.000 0.437 77 D N -0.405 119.987 120.400 -0.014 0.000 2.104 77 D HA -0.304 4.335 4.640 -0.002 0.000 0.194 77 D C 2.017 178.308 176.300 -0.014 0.000 0.994 77 D CA 1.712 55.695 54.000 -0.028 0.000 0.830 77 D CB -0.401 40.380 40.800 -0.033 0.000 0.959 77 D HN 0.560 nan 8.370 nan 0.000 0.452 78 Q N 0.698 120.518 119.800 0.034 0.000 2.119 78 Q HA -0.105 4.234 4.340 -0.002 0.000 0.201 78 Q C 2.038 178.046 176.000 0.014 0.000 0.972 78 Q CA 1.445 57.309 55.803 0.102 0.000 0.847 78 Q CB -0.140 28.713 28.738 0.191 0.000 0.903 78 Q HN 0.219 nan 8.270 nan 0.000 0.433 79 A N 1.332 124.011 122.820 -0.234 0.000 1.892 79 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 79 A C 2.065 179.440 177.584 -0.348 0.000 1.188 79 A CA 1.891 53.486 52.037 -0.737 0.000 0.631 79 A CB -0.862 17.768 19.000 -0.616 0.000 0.822 79 A HN 0.678 nan 8.150 nan 0.000 0.447 80 Q N -0.781 118.920 119.800 -0.165 0.000 2.083 80 Q HA -0.162 4.177 4.340 -0.002 0.000 0.198 80 Q C 2.232 178.202 176.000 -0.049 0.000 0.969 80 Q CA 1.248 56.997 55.803 -0.091 0.000 0.838 80 Q CB -0.131 28.565 28.738 -0.071 0.000 0.900 80 Q HN 0.638 nan 8.270 nan 0.000 0.436 81 R N -0.316 120.169 120.500 -0.024 0.000 2.134 81 R HA -0.215 4.124 4.340 -0.002 0.000 0.248 81 R C 2.121 178.454 176.300 0.054 0.000 1.143 81 R CA 2.112 58.221 56.100 0.017 0.000 0.957 81 R CB -0.590 29.739 30.300 0.049 0.000 0.867 81 R HN 0.361 nan 8.270 nan 0.000 0.441 82 F N 1.054 120.983 119.950 -0.034 0.000 2.113 82 F HA -0.132 4.393 4.527 -0.002 0.000 0.297 82 F C 1.806 177.636 175.800 0.050 0.000 1.103 82 F CA 1.425 59.445 58.000 0.034 0.000 1.248 82 F CB -0.220 38.818 39.000 0.062 0.000 0.999 82 F HN -0.096 nan 8.300 nan 0.000 0.475 83 L N 0.122 121.328 121.223 -0.028 0.000 2.083 83 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 83 L C 2.611 179.413 176.870 -0.113 0.000 1.083 83 L CA 1.427 56.210 54.840 -0.096 0.000 0.752 83 L CB -0.688 41.356 42.059 -0.024 0.000 0.899 83 L HN 0.074 nan 8.230 nan 0.000 0.433 84 R N -0.248 120.194 120.500 -0.097 0.000 2.148 84 R HA -0.153 4.186 4.340 -0.002 0.000 0.227 84 R C 2.047 178.259 176.300 -0.145 0.000 1.103 84 R CA 0.831 56.874 56.100 -0.094 0.000 0.983 84 R CB -0.163 30.094 30.300 -0.072 0.000 0.874 84 R HN 0.406 nan 8.270 nan 0.000 0.451 85 Q N -0.462 119.208 119.800 -0.217 0.000 2.541 85 Q HA -0.093 4.246 4.340 -0.002 0.000 0.215 85 Q C -0.305 175.274 176.000 -0.702 0.000 0.977 85 Q CA 0.899 56.469 55.803 -0.389 0.000 0.934 85 Q CB 0.220 28.710 28.738 -0.413 0.000 0.988 85 Q HN 0.459 nan 8.270 nan 0.000 0.521 86 H N -2.199 116.732 119.070 -0.230 0.000 2.779 86 H HA 0.128 4.682 4.556 -0.002 0.000 0.230 86 H C -1.926 173.356 175.328 -0.076 0.000 1.365 86 H CA -1.378 54.581 56.048 -0.149 0.000 1.086 86 H CB 0.571 30.208 29.762 -0.207 0.000 2.038 86 H HN 0.105 nan 8.280 nan 0.000 0.558 87 P HA -0.199 nan 4.420 nan 0.000 0.226 87 P C 1.331 178.612 177.300 -0.032 0.000 1.146 87 P CA 1.095 64.179 63.100 -0.027 0.000 0.773 87 P CB 0.501 32.172 31.700 -0.048 0.000 0.772 88 E N 0.114 120.285 120.200 -0.049 0.000 2.427 88 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 88 E C -0.197 176.225 176.600 -0.296 0.000 1.028 88 E CA 0.694 57.000 56.400 -0.156 0.000 0.864 88 E CB -0.855 28.732 29.700 -0.188 0.000 0.813 88 E HN 0.387 nan 8.360 nan 0.000 0.514 89 H N 0.192 119.276 119.070 0.023 0.000 2.539 89 H HA 0.494 5.048 4.556 -0.003 0.000 0.247 89 H C 0.682 176.010 175.328 0.001 0.000 1.363 89 H CA 0.261 56.317 56.048 0.013 0.000 1.371 89 H CB 1.531 31.303 29.762 0.016 0.000 1.438 89 H HN 0.217 nan 8.280 nan 0.000 0.523 90 A N 1.770 124.626 122.820 0.060 0.000 2.067 90 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 90 A C 1.501 179.107 177.584 0.037 0.000 1.158 90 A CA 1.523 53.579 52.037 0.032 0.000 0.661 90 A CB -0.010 18.994 19.000 0.006 0.000 0.801 90 A HN 0.702 nan 8.150 nan 0.000 0.452 91 D N -1.002 119.430 120.400 0.053 0.000 2.427 91 D HA 0.199 4.837 4.640 -0.002 0.000 0.224 91 D C -0.017 176.296 176.300 0.022 0.000 1.157 91 D CA -0.457 53.562 54.000 0.031 0.000 0.828 91 D CB -0.408 40.407 40.800 0.026 0.000 0.974 91 D HN 0.216 nan 8.370 nan 0.000 0.498 92 L N 1.252 122.498 121.223 0.039 0.000 2.283 92 L HA 0.369 4.708 4.340 -0.002 0.000 0.287 92 L C -0.258 176.605 176.870 -0.012 0.000 1.073 92 L CA -0.274 54.581 54.840 0.024 0.000 0.822 92 L CB 0.379 42.464 42.059 0.043 0.000 1.186 92 L HN -0.129 nan 8.230 nan 0.000 0.436 93 R N 5.357 125.831 120.500 -0.043 0.000 2.474 93 R HA 0.635 4.974 4.340 -0.002 0.000 0.295 93 R C -0.857 175.322 176.300 -0.202 0.000 0.980 93 R CA -0.657 55.321 56.100 -0.203 0.000 0.934 93 R CB 1.597 31.602 30.300 -0.491 0.000 1.101 93 R HN 0.603 nan 8.270 nan 0.000 0.469 94 I N 1.554 121.939 120.570 -0.307 0.000 2.441 94 I HA 0.338 4.507 4.170 -0.002 0.000 0.295 94 I C -0.916 174.988 176.117 -0.355 0.000 0.994 94 I CA -0.523 60.655 61.300 -0.203 0.000 1.144 94 I CB 1.388 39.257 38.000 -0.220 0.000 1.314 94 I HN 0.409 nan 8.210 nan 0.000 0.445 95 W N 4.595 125.794 121.300 -0.167 0.000 2.702 95 W HA 0.727 5.385 4.660 -0.003 0.000 0.331 95 W C 0.444 176.597 176.519 -0.610 0.000 1.049 95 W CA 0.016 57.145 57.345 -0.360 0.000 1.230 95 W CB 2.032 31.347 29.460 -0.242 0.000 1.408 95 W HN 0.712 nan 8.180 nan 0.000 0.492 96 G N 0.747 109.084 108.800 -0.772 0.000 2.347 96 G HA2 0.168 4.127 3.960 -0.002 0.000 0.224 96 G HA3 0.168 4.127 3.960 -0.002 0.000 0.224 96 G C -2.032 172.575 174.900 -0.488 0.000 1.318 96 G CA -1.155 43.311 45.100 -1.057 0.000 1.016 96 G HN 0.417 nan 8.290 nan 0.000 0.469 97 L N 0.957 122.034 121.223 -0.244 0.000 2.333 97 L HA 0.601 4.939 4.340 -0.002 0.000 0.269 97 L C -0.618 176.321 176.870 0.116 0.000 1.010 97 L CA -1.179 53.635 54.840 -0.043 0.000 0.818 97 L CB 2.058 43.920 42.059 -0.329 0.000 1.306 97 L HN 0.442 nan 8.230 nan 0.000 0.430 98 N N 0.916 119.743 118.700 0.211 0.000 2.314 98 N HA 0.600 5.339 4.740 -0.002 0.000 0.304 98 N C -0.518 175.201 175.510 0.349 0.000 1.073 98 N CA -0.414 52.772 53.050 0.226 0.000 0.822 98 N CB 2.399 40.879 38.487 -0.013 0.000 1.280 98 N HN 0.700 nan 8.380 nan 0.000 0.489 99 A N 0.842 123.831 122.820 0.281 0.000 2.259 99 A HA 0.227 4.546 4.320 -0.002 0.000 0.278 99 A C 1.007 178.616 177.584 0.041 0.000 1.107 99 A CA -0.363 51.727 52.037 0.088 0.000 0.828 99 A CB -0.026 18.771 19.000 -0.339 0.000 1.111 99 A HN 0.692 nan 8.150 nan 0.000 0.498 100 F N 0.399 120.264 119.950 -0.142 0.000 2.161 100 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 100 F C 0.902 176.620 175.800 -0.136 0.000 1.089 100 F CA 1.857 59.772 58.000 -0.142 0.000 1.282 100 F CB -0.092 38.812 39.000 -0.161 0.000 1.010 100 F HN 0.578 nan 8.300 nan 0.000 0.485 101 D N 1.978 122.242 120.400 -0.227 0.000 2.338 101 D HA 0.083 4.722 4.640 -0.002 0.000 0.255 101 D C -1.773 174.383 176.300 -0.239 0.000 1.237 101 D CA -2.644 51.179 54.000 -0.295 0.000 0.883 101 D CB 0.879 41.575 40.800 -0.173 0.000 1.087 101 D HN 0.098 nan 8.370 nan 0.000 0.485 102 P HA -0.054 nan 4.420 nan 0.000 0.233 102 P C 0.763 177.953 177.300 -0.183 0.000 1.167 102 P CA 0.282 63.193 63.100 -0.315 0.000 0.770 102 P CB 0.305 31.645 31.700 -0.600 0.000 0.837 103 S N -0.764 114.895 115.700 -0.069 0.000 2.603 103 S HA 0.004 4.473 4.470 -0.002 0.000 0.229 103 S C 0.895 175.511 174.600 0.026 0.000 0.972 103 S CA 0.601 58.838 58.200 0.063 0.000 0.935 103 S CB -0.359 62.883 63.200 0.070 0.000 0.769 103 S HN 0.230 nan 8.310 nan 0.000 0.536 104 Q N 0.424 120.219 119.800 -0.009 0.000 2.330 104 Q HA 0.641 4.980 4.340 -0.002 0.000 0.269 104 Q C -0.093 175.981 176.000 0.123 0.000 1.022 104 Q CA -0.193 55.621 55.803 0.019 0.000 0.796 104 Q CB 1.996 30.686 28.738 -0.080 0.000 1.271 104 Q HN 0.313 nan 8.270 nan 0.000 0.450 105 G N 1.529 110.467 108.800 0.231 0.000 2.680 105 G HA2 0.470 4.429 3.960 -0.002 0.000 0.290 105 G HA3 0.470 4.429 3.960 -0.002 0.000 0.290 105 G C -1.112 174.060 174.900 0.454 0.000 1.355 105 G CA -0.455 44.866 45.100 0.370 0.000 0.903 105 G HN 0.407 nan 8.290 nan 0.000 0.474 106 N N 0.233 119.128 118.700 0.325 0.000 2.609 106 N HA 0.472 5.211 4.740 -0.002 0.000 0.268 106 N C -1.401 174.133 175.510 0.040 0.000 1.106 106 N CA -0.234 52.937 53.050 0.201 0.000 0.823 106 N CB 1.106 39.718 38.487 0.209 0.000 1.263 106 N HN 0.342 nan 8.380 nan 0.000 0.533 107 L N 2.176 123.466 121.223 0.111 0.000 2.350 107 L HA 0.707 5.046 4.340 -0.002 0.000 0.260 107 L C -0.592 176.396 176.870 0.197 0.000 1.015 107 L CA -0.945 53.945 54.840 0.083 0.000 0.821 107 L CB 2.132 44.255 42.059 0.107 0.000 1.370 107 L HN 0.379 nan 8.230 nan 0.000 0.416 108 L N -0.598 120.723 121.223 0.164 0.000 2.424 108 L HA 0.635 4.973 4.340 -0.002 0.000 0.258 108 L C -1.419 175.577 176.870 0.211 0.000 0.995 108 L CA -0.749 54.198 54.840 0.178 0.000 0.821 108 L CB 2.031 44.126 42.059 0.060 0.000 1.383 108 L HN 0.429 nan 8.230 nan 0.000 0.410 109 L N 3.711 125.043 121.223 0.181 0.000 2.261 109 L HA 0.545 4.884 4.340 -0.002 0.000 0.289 109 L C -2.243 174.649 176.870 0.037 0.000 1.059 109 L CA -1.472 53.428 54.840 0.100 0.000 0.816 109 L CB 1.610 43.648 42.059 -0.036 0.000 1.191 109 L HN 0.538 nan 8.230 nan 0.000 0.431 110 P HA 0.175 nan 4.420 nan 0.000 0.282 110 P C -0.031 177.230 177.300 -0.065 0.000 1.249 110 P CA -0.589 62.519 63.100 0.013 0.000 0.806 110 P CB 1.478 33.209 31.700 0.051 0.000 0.984 111 R N 2.400 122.785 120.500 -0.192 0.000 2.094 111 R HA -0.063 4.276 4.340 -0.002 0.000 0.239 111 R C 0.289 176.461 176.300 -0.214 0.000 1.137 111 R CA 1.804 57.690 56.100 -0.357 0.000 0.943 111 R CB -1.009 28.706 30.300 -0.975 0.000 0.850 111 R HN 0.451 nan 8.270 nan 0.000 0.433 112 L N 0.278 121.445 121.223 -0.093 0.000 2.408 112 L HA 0.448 4.787 4.340 -0.002 0.000 0.268 112 L C -1.548 175.411 176.870 0.148 0.000 0.986 112 L CA -0.568 54.340 54.840 0.112 0.000 0.820 112 L CB 2.016 44.286 42.059 0.352 0.000 1.303 112 L HN 0.272 nan 8.230 nan 0.000 0.411 113 E N 3.939 124.222 120.200 0.138 0.000 2.255 113 E HA 0.169 4.518 4.350 -0.002 0.000 0.256 113 E C -2.014 174.665 176.600 0.132 0.000 0.887 113 E CA -0.634 55.825 56.400 0.097 0.000 0.782 113 E CB 0.977 30.706 29.700 0.048 0.000 1.214 113 E HN 0.623 nan 8.360 nan 0.000 0.417 114 W N 5.646 126.933 121.300 -0.020 0.000 2.417 114 W HA 0.425 5.083 4.660 -0.003 0.000 0.317 114 W C -0.777 175.665 176.519 -0.129 0.000 1.121 114 W CA -0.670 56.586 57.345 -0.149 0.000 1.208 114 W CB 0.879 30.200 29.460 -0.233 0.000 1.253 114 W HN 0.495 nan 8.180 nan 0.000 0.533 115 R N 5.681 125.673 120.500 -0.846 0.000 2.522 115 R HA 0.374 4.713 4.340 -0.002 0.000 0.283 115 R C -1.343 174.358 176.300 -0.998 0.000 1.074 115 R CA -0.880 54.805 56.100 -0.692 0.000 0.925 115 R CB 1.339 31.469 30.300 -0.284 0.000 1.205 115 R HN 0.716 nan 8.270 nan 0.000 0.436 116 R N 3.996 123.930 120.500 -0.944 0.000 2.346 116 R HA 0.418 4.757 4.340 -0.002 0.000 0.311 116 R C -1.314 174.841 176.300 -0.242 0.000 0.983 116 R CA -0.470 55.272 56.100 -0.596 0.000 0.880 116 R CB 1.236 31.249 30.300 -0.480 0.000 1.100 116 R HN 0.668 nan 8.270 nan 0.000 0.453 117 C N 5.301 124.505 119.300 -0.160 0.000 2.170 117 C HA 0.473 4.932 4.460 -0.002 0.000 0.339 117 C C 1.264 176.233 174.990 -0.035 0.000 1.056 117 C CA 0.337 59.317 59.018 -0.063 0.000 1.535 117 C CB -0.454 27.258 27.740 -0.047 0.000 1.785 117 C HN 1.165 nan 8.230 nan 0.000 0.440 118 G N 3.328 112.121 108.800 -0.012 0.000 5.206 118 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.328 118 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.328 118 G C 1.113 176.027 174.900 0.023 0.000 1.382 118 G CA 0.712 45.820 45.100 0.014 0.000 0.994 118 G HN 0.910 nan 8.290 nan 0.000 0.800 119 G N 0.318 109.127 108.800 0.016 0.000 2.709 119 G HA2 0.456 4.415 3.960 -0.002 0.000 0.208 119 G HA3 0.456 4.415 3.960 -0.002 0.000 0.208 119 G C 0.672 175.586 174.900 0.023 0.000 1.129 119 G CA 1.056 46.172 45.100 0.028 0.000 0.793 119 G HN 0.627 nan 8.290 nan 0.000 0.524 120 K N 0.579 120.974 120.400 -0.007 0.000 2.138 120 K HA 0.704 5.023 4.320 -0.002 0.000 0.263 120 K C -0.585 175.958 176.600 -0.094 0.000 0.965 120 K CA -0.345 55.928 56.287 -0.023 0.000 0.868 120 K CB 2.067 34.552 32.500 -0.024 0.000 1.083 120 K HN 0.171 nan 8.250 nan 0.000 0.443 121 A N 1.557 124.322 122.820 -0.091 0.000 2.423 121 A HA 0.772 5.091 4.320 -0.002 0.000 0.304 121 A C -1.056 176.423 177.584 -0.175 0.000 1.104 121 A CA -0.631 51.234 52.037 -0.285 0.000 0.757 121 A CB 1.749 20.467 19.000 -0.470 0.000 1.313 121 A HN 0.571 nan 8.150 nan 0.000 0.423 122 T N 1.221 115.576 114.554 -0.333 0.000 2.971 122 T HA 0.464 4.813 4.350 -0.002 0.000 0.304 122 T C -1.300 173.292 174.700 -0.180 0.000 1.038 122 T CA -0.272 61.738 62.100 -0.148 0.000 1.007 122 T CB 1.200 69.994 68.868 -0.124 0.000 1.055 122 T HN 0.614 nan 8.240 nan 0.000 0.451 123 L N 3.665 124.902 121.223 0.023 0.000 2.264 123 L HA 0.631 4.970 4.340 -0.002 0.000 0.289 123 L C 0.134 177.029 176.870 0.042 0.000 1.044 123 L CA -0.340 54.544 54.840 0.074 0.000 0.807 123 L CB 0.567 42.751 42.059 0.209 0.000 1.192 123 L HN 0.602 nan 8.230 nan 0.000 0.425 124 R N 5.066 125.587 120.500 0.034 0.000 2.387 124 R HA 0.636 4.974 4.340 -0.002 0.000 0.314 124 R C -1.796 174.525 176.300 0.034 0.000 0.958 124 R CA -0.729 55.380 56.100 0.016 0.000 0.846 124 R CB 1.301 31.603 30.300 0.003 0.000 1.147 124 R HN 0.714 nan 8.270 nan 0.000 0.447 125 L N 3.834 125.063 121.223 0.011 0.000 2.322 125 L HA 0.493 4.831 4.340 -0.002 0.000 0.281 125 L C -0.647 176.212 176.870 -0.018 0.000 1.014 125 L CA -0.145 54.701 54.840 0.010 0.000 0.815 125 L CB 2.016 44.092 42.059 0.030 0.000 1.247 125 L HN 0.879 nan 8.230 nan 0.000 0.421 126 T N 4.064 118.602 114.554 -0.028 0.000 2.885 126 T HA 0.702 5.051 4.350 -0.002 0.000 0.285 126 T C -0.676 174.021 174.700 -0.006 0.000 1.019 126 T CA -0.711 61.372 62.100 -0.027 0.000 1.010 126 T CB 1.064 69.909 68.868 -0.040 0.000 1.022 126 T HN 0.483 nan 8.240 nan 0.000 0.466 127 L N 3.477 124.715 121.223 0.026 0.000 2.346 127 L HA 0.832 5.171 4.340 -0.002 0.000 0.276 127 L C -0.921 176.045 176.870 0.159 0.000 1.006 127 L CA -1.087 53.792 54.840 0.064 0.000 0.817 127 L CB 1.728 43.815 42.059 0.046 0.000 1.272 127 L HN 0.748 nan 8.230 nan 0.000 0.421 128 F N 1.610 121.562 119.950 0.002 0.000 2.619 128 F HA 0.726 5.252 4.527 -0.002 0.000 0.308 128 F C -0.806 175.031 175.800 0.062 0.000 1.097 128 F CA -0.308 57.715 58.000 0.039 0.000 0.953 128 F CB 2.285 41.320 39.000 0.057 0.000 1.287 128 F HN 0.422 nan 8.300 nan 0.000 0.446 129 S N 3.591 118.729 115.700 -0.935 0.000 2.566 129 S HA 0.306 4.775 4.470 -0.002 0.000 0.273 129 S C 0.027 174.176 174.600 -0.752 0.000 1.157 129 S CA -0.630 57.181 58.200 -0.649 0.000 0.938 129 S CB 1.292 64.363 63.200 -0.214 0.000 1.087 129 S HN 0.734 nan 8.310 nan 0.000 0.474 130 E N 2.204 122.116 120.200 -0.479 0.000 2.333 130 E HA -0.022 4.327 4.350 -0.002 0.000 0.198 130 E C 0.932 177.458 176.600 -0.123 0.000 1.007 130 E CA 1.077 57.356 56.400 -0.201 0.000 0.845 130 E CB 0.101 29.777 29.700 -0.041 0.000 0.766 130 E HN 0.526 nan 8.360 nan 0.000 0.507 131 S N -0.639 114.983 115.700 -0.129 0.000 3.249 131 S HA 0.090 4.559 4.470 -0.002 0.000 0.237 131 S C 0.682 175.245 174.600 -0.063 0.000 1.007 131 S CA -0.253 57.898 58.200 -0.083 0.000 0.811 131 S CB 0.922 64.066 63.200 -0.093 0.000 0.832 131 S HN 0.062 nan 8.310 nan 0.000 0.573 132 S N 0.475 116.149 115.700 -0.044 0.000 2.736 132 S HA 0.506 4.975 4.470 -0.002 0.000 0.285 132 S C 0.419 175.040 174.600 0.035 0.000 1.163 132 S CA -0.575 57.629 58.200 0.007 0.000 1.025 132 S CB 0.589 63.809 63.200 0.033 0.000 1.030 132 S HN 0.327 nan 8.310 nan 0.000 0.486 133 L N 3.460 124.692 121.223 0.016 0.000 2.079 133 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 133 L C 2.905 179.803 176.870 0.047 0.000 1.081 133 L CA 1.242 56.097 54.840 0.026 0.000 0.752 133 L CB -0.216 41.863 42.059 0.033 0.000 0.896 133 L HN 0.716 nan 8.230 nan 0.000 0.433 134 Q N -0.384 119.451 119.800 0.059 0.000 2.084 134 Q HA -0.279 4.060 4.340 -0.002 0.000 0.202 134 Q C 2.088 178.135 176.000 0.080 0.000 0.978 134 Q CA 2.002 57.843 55.803 0.063 0.000 0.844 134 Q CB -0.138 28.637 28.738 0.061 0.000 0.898 134 Q HN 0.570 nan 8.270 nan 0.000 0.426 135 H N 0.414 119.484 119.070 0.001 0.000 2.270 135 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 135 H C 1.562 176.894 175.328 0.006 0.000 1.077 135 H CA 2.342 58.391 56.048 0.001 0.000 1.294 135 H CB -0.316 29.440 29.762 -0.011 0.000 1.371 135 H HN 0.314 nan 8.280 nan 0.000 0.491 136 D N -0.445 119.934 120.400 -0.036 0.000 2.218 136 D HA -0.090 4.549 4.640 -0.002 0.000 0.204 136 D C 2.125 178.394 176.300 -0.051 0.000 0.976 136 D CA 1.100 55.055 54.000 -0.074 0.000 0.853 136 D CB -0.350 40.446 40.800 -0.006 0.000 0.939 136 D HN 0.534 nan 8.370 nan 0.000 0.481 137 A N 0.105 122.915 122.820 -0.016 0.000 1.933 137 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 137 A C 2.301 179.884 177.584 -0.003 0.000 1.175 137 A CA 0.964 53.005 52.037 0.008 0.000 0.628 137 A CB -0.673 18.344 19.000 0.029 0.000 0.814 137 A HN 0.358 nan 8.150 nan 0.000 0.444 138 I N -0.466 120.079 120.570 -0.042 0.000 2.127 138 I HA -0.344 3.825 4.170 -0.002 0.000 0.241 138 I C 2.805 178.894 176.117 -0.046 0.000 1.075 138 I CA 1.696 62.966 61.300 -0.050 0.000 1.334 138 I CB -0.669 37.273 38.000 -0.095 0.000 1.040 138 I HN 0.459 nan 8.210 nan 0.000 0.405 139 Q N 0.638 120.379 119.800 -0.099 0.000 2.133 139 Q HA -0.268 4.071 4.340 -0.002 0.000 0.208 139 Q C 2.424 178.455 176.000 0.051 0.000 0.991 139 Q CA 2.041 57.820 55.803 -0.040 0.000 0.867 139 Q CB -0.384 28.310 28.738 -0.074 0.000 0.911 139 Q HN 0.618 nan 8.270 nan 0.000 0.417 140 A N 1.424 124.268 122.820 0.041 0.000 1.898 140 A HA -0.198 4.120 4.320 -0.002 0.000 0.216 140 A C 1.986 179.667 177.584 0.162 0.000 1.181 140 A CA 1.470 53.564 52.037 0.096 0.000 0.620 140 A CB -0.313 18.719 19.000 0.054 0.000 0.819 140 A HN 0.201 nan 8.150 nan 0.000 0.442 141 K N -0.332 120.127 120.400 0.098 0.000 2.032 141 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 141 K C 2.003 178.659 176.600 0.092 0.000 1.048 141 K CA 1.789 58.130 56.287 0.090 0.000 0.927 141 K CB -0.203 32.331 32.500 0.056 0.000 0.712 141 K HN 0.625 nan 8.250 nan 0.000 0.441 142 E N -0.051 120.199 120.200 0.084 0.000 2.106 142 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 142 E C 1.818 178.475 176.600 0.094 0.000 0.984 142 E CA 0.990 57.431 56.400 0.069 0.000 0.806 142 E CB -0.133 29.599 29.700 0.055 0.000 0.750 142 E HN 0.272 nan 8.360 nan 0.000 0.458 143 F N 1.531 121.487 119.950 0.010 0.000 2.134 143 F HA -0.171 4.355 4.527 -0.003 0.000 0.299 143 F C 1.961 177.782 175.800 0.034 0.000 1.097 143 F CA 1.239 59.250 58.000 0.017 0.000 1.264 143 F CB -0.070 38.941 39.000 0.018 0.000 1.001 143 F HN -0.103 nan 8.300 nan 0.000 0.479 144 I N 0.912 121.580 120.570 0.163 0.000 2.194 144 I HA -0.358 3.811 4.170 -0.002 0.000 0.246 144 I C 2.661 178.738 176.117 -0.066 0.000 1.093 144 I CA 1.371 62.695 61.300 0.040 0.000 1.355 144 I CB -1.094 36.999 38.000 0.156 0.000 1.046 144 I HN 0.296 nan 8.210 nan 0.000 0.413 145 A N -0.442 122.357 122.820 -0.034 0.000 2.172 145 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 145 A C 2.284 179.824 177.584 -0.074 0.000 1.154 145 A CA 1.901 53.919 52.037 -0.032 0.000 0.701 145 A CB -0.719 18.277 19.000 -0.007 0.000 0.789 145 A HN 0.375 nan 8.150 nan 0.000 0.465 146 T N -0.162 114.302 114.554 -0.150 0.000 3.054 146 T HA 0.239 4.588 4.350 -0.002 0.000 0.259 146 T C 0.598 175.168 174.700 -0.217 0.000 1.092 146 T CA -0.042 61.945 62.100 -0.189 0.000 1.121 146 T CB -0.332 68.381 68.868 -0.258 0.000 0.912 146 T HN 0.318 nan 8.240 nan 0.000 0.489 147 L N 1.539 122.623 121.223 -0.230 0.000 2.426 147 L HA 0.350 4.689 4.340 -0.002 0.000 0.271 147 L C 0.122 176.954 176.870 -0.064 0.000 1.169 147 L CA -0.294 54.447 54.840 -0.166 0.000 0.836 147 L CB 0.723 42.753 42.059 -0.049 0.000 1.112 147 L HN -0.031 nan 8.230 nan 0.000 0.465 148 V N 2.196 122.079 119.914 -0.053 0.000 3.103 148 V HA 0.435 4.554 4.120 -0.002 0.000 0.318 148 V C 0.202 176.330 176.094 0.056 0.000 1.114 148 V CA -0.530 61.764 62.300 -0.010 0.000 1.020 148 V CB 2.545 34.344 31.823 -0.040 0.000 1.085 148 V HN 0.962 nan 8.190 nan 0.000 0.446 149 S N 3.850 119.581 115.700 0.053 0.000 2.573 149 S HA 0.306 4.775 4.470 -0.002 0.000 0.277 149 S C 0.032 174.682 174.600 0.085 0.000 1.346 149 S CA -0.362 57.887 58.200 0.081 0.000 1.034 149 S CB -0.062 63.165 63.200 0.044 0.000 0.879 149 S HN 0.560 nan 8.310 nan 0.000 0.528 150 I N 2.588 123.233 120.570 0.125 0.000 2.662 150 I HA 0.050 4.219 4.170 -0.002 0.000 0.285 150 I C 0.532 176.657 176.117 0.014 0.000 1.161 150 I CA 0.146 61.495 61.300 0.081 0.000 1.415 150 I CB -0.056 37.997 38.000 0.089 0.000 1.385 150 I HN 0.461 nan 8.210 nan 0.000 0.552 151 K N 7.692 128.081 120.400 -0.018 0.000 2.123 151 K HA 0.500 4.819 4.320 -0.002 0.000 0.259 151 K C -2.263 174.302 176.600 -0.058 0.000 0.960 151 K CA -2.294 53.972 56.287 -0.036 0.000 0.872 151 K CB 0.446 32.922 32.500 -0.041 0.000 1.079 151 K HN 0.198 nan 8.250 nan 0.000 0.440 152 P HA -0.053 nan 4.420 nan 0.000 0.264 152 P C -0.048 177.196 177.300 -0.093 0.000 1.179 152 P CA -0.453 62.601 63.100 -0.076 0.000 0.763 152 P CB 0.289 31.951 31.700 -0.064 0.000 0.806 153 L N 5.802 126.953 121.223 -0.119 0.000 2.525 153 L HA 0.133 4.472 4.340 -0.002 0.000 0.278 153 L C -1.639 175.156 176.870 -0.124 0.000 1.218 153 L CA -1.142 53.615 54.840 -0.139 0.000 0.878 153 L CB -1.286 40.668 42.059 -0.174 0.000 1.127 153 L HN 0.371 nan 8.230 nan 0.000 0.492 154 P HA 0.283 nan 4.420 nan 0.000 0.274 154 P C -0.359 176.849 177.300 -0.153 0.000 1.256 154 P CA -0.536 62.503 63.100 -0.100 0.000 0.795 154 P CB 0.430 32.093 31.700 -0.062 0.000 1.038 155 G N 0.424 109.110 108.800 -0.190 0.000 2.476 155 G HA2 0.426 4.385 3.960 -0.002 0.000 0.269 155 G HA3 0.426 4.385 3.960 -0.002 0.000 0.269 155 G C -0.835 173.790 174.900 -0.459 0.000 1.195 155 G CA -0.299 44.607 45.100 -0.324 0.000 0.843 155 G HN 0.294 nan 8.290 nan 0.000 0.545 156 L N 1.018 121.998 121.223 -0.405 0.000 2.371 156 L HA 0.369 4.708 4.340 -0.002 0.000 0.272 156 L C 0.190 176.762 176.870 -0.498 0.000 1.124 156 L CA -0.593 54.022 54.840 -0.375 0.000 0.816 156 L CB 0.833 42.735 42.059 -0.261 0.000 1.129 156 L HN 0.530 nan 8.230 nan 0.000 0.448 157 H N 2.877 121.865 119.070 -0.137 0.000 2.569 157 H HA 0.466 5.021 4.556 -0.002 0.000 0.357 157 H C 0.083 175.408 175.328 -0.005 0.000 1.153 157 H CA -0.588 55.427 56.048 -0.055 0.000 1.193 157 H CB 1.530 31.276 29.762 -0.028 0.000 1.602 157 H HN 0.415 nan 8.280 nan 0.000 0.523 158 L N 1.036 122.376 121.223 0.195 0.000 2.766 158 L HA 0.172 4.511 4.340 -0.002 0.000 0.242 158 L C 0.171 177.210 176.870 0.283 0.000 1.136 158 L CA 0.254 55.238 54.840 0.240 0.000 0.933 158 L CB 0.615 42.743 42.059 0.115 0.000 1.241 158 L HN 0.591 nan 8.230 nan 0.000 0.522 159 T N 0.650 115.363 114.554 0.265 0.000 2.738 159 T HA 0.162 4.511 4.350 -0.002 0.000 0.293 159 T C 0.442 175.196 174.700 0.090 0.000 0.913 159 T CA 0.140 62.331 62.100 0.152 0.000 1.103 159 T CB 0.270 69.200 68.868 0.103 0.000 0.880 159 T HN 0.006 nan 8.240 nan 0.000 0.526 160 T N 3.554 118.050 114.554 -0.098 0.000 2.817 160 T HA 0.203 4.552 4.350 -0.002 0.000 0.293 160 T C 1.389 175.979 174.700 -0.183 0.000 0.964 160 T CA -0.456 61.446 62.100 -0.329 0.000 1.085 160 T CB 1.335 70.007 68.868 -0.327 0.000 0.921 160 T HN 0.486 nan 8.240 nan 0.000 0.502 161 T N 2.674 117.122 114.554 -0.176 0.000 3.039 161 T HA 0.209 4.558 4.350 -0.002 0.000 0.250 161 T C 0.779 175.397 174.700 -0.137 0.000 1.052 161 T CA 0.383 62.422 62.100 -0.102 0.000 1.125 161 T CB 0.189 69.034 68.868 -0.039 0.000 0.908 161 T HN 0.443 nan 8.240 nan 0.000 0.473 162 R N 0.330 120.733 120.500 -0.162 0.000 2.728 162 R HA 0.401 4.740 4.340 -0.002 0.000 0.274 162 R C -2.245 173.965 176.300 -0.148 0.000 1.030 162 R CA -0.455 55.530 56.100 -0.192 0.000 0.876 162 R CB 1.454 31.529 30.300 -0.374 0.000 1.259 162 R HN 0.042 nan 8.270 nan 0.000 0.468 163 E N 1.564 121.673 120.200 -0.153 0.000 2.361 163 E HA 0.152 4.501 4.350 -0.002 0.000 0.270 163 E C -1.872 174.598 176.600 -0.217 0.000 0.911 163 E CA -0.386 55.910 56.400 -0.172 0.000 0.818 163 E CB 1.823 31.428 29.700 -0.160 0.000 1.332 163 E HN 0.374 nan 8.360 nan 0.000 0.402 164 Q N 2.632 122.261 119.800 -0.285 0.000 2.312 164 Q HA 0.307 4.646 4.340 -0.002 0.000 0.263 164 Q C -1.364 174.206 176.000 -0.716 0.000 0.995 164 Q CA -0.529 54.977 55.803 -0.495 0.000 0.853 164 Q CB 0.958 29.338 28.738 -0.597 0.000 1.300 164 Q HN 0.510 nan 8.270 nan 0.000 0.448 165 H N 3.028 121.747 119.070 -0.584 0.000 2.463 165 H HA 0.292 4.847 4.556 -0.002 0.000 0.332 165 H C -1.024 173.945 175.328 -0.599 0.000 1.127 165 H CA -0.248 55.509 56.048 -0.485 0.000 1.238 165 H CB 0.975 30.637 29.762 -0.167 0.000 1.478 165 H HN 0.673 nan 8.280 nan 0.000 0.499 166 W N 4.438 125.748 121.300 0.016 0.000 2.521 166 W HA 0.257 4.916 4.660 -0.002 0.000 0.310 166 W C -2.420 174.204 176.519 0.175 0.000 1.000 166 W CA -1.913 55.477 57.345 0.075 0.000 1.353 166 W CB 1.532 30.963 29.460 -0.047 0.000 1.276 166 W HN 0.412 nan 8.180 nan 0.000 0.417 167 P HA 0.096 nan 4.420 nan 0.000 0.279 167 P C -0.033 177.516 177.300 0.415 0.000 1.252 167 P CA -0.251 63.169 63.100 0.533 0.000 0.811 167 P CB 1.483 33.525 31.700 0.571 0.000 1.035 168 D N 0.680 121.270 120.400 0.317 0.000 2.346 168 D HA -0.006 4.633 4.640 -0.002 0.000 0.249 168 D C 1.293 177.792 176.300 0.332 0.000 1.308 168 D CA -0.035 54.127 54.000 0.271 0.000 0.987 168 D CB 0.295 41.159 40.800 0.106 0.000 1.114 168 D HN 0.204 nan 8.370 nan 0.000 0.529 169 K N -1.113 119.289 120.400 0.003 0.000 2.032 169 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 169 K C 2.125 178.727 176.600 0.004 0.000 1.048 169 K CA 1.981 58.075 56.287 -0.321 0.000 0.927 169 K CB -0.487 31.639 32.500 -0.623 0.000 0.712 169 K HN 0.541 nan 8.250 nan 0.000 0.441 170 T N -0.090 114.482 114.554 0.029 0.000 2.812 170 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 170 T C 2.007 176.792 174.700 0.143 0.000 1.042 170 T CA 1.312 63.451 62.100 0.064 0.000 1.140 170 T CB -0.521 68.368 68.868 0.035 0.000 0.870 170 T HN 0.410 nan 8.240 nan 0.000 0.445 171 G N 0.142 109.064 108.800 0.203 0.000 2.448 171 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.219 171 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.219 171 G C 1.378 176.485 174.900 0.345 0.000 1.127 171 G CA 0.253 45.507 45.100 0.256 0.000 0.766 171 G HN 0.587 nan 8.290 nan 0.000 0.552 172 W N 1.342 122.765 121.300 0.204 0.000 2.379 172 W HA -0.131 4.528 4.660 -0.002 0.000 0.307 172 W C 2.167 178.785 176.519 0.165 0.000 1.200 172 W CA 1.617 59.114 57.345 0.253 0.000 1.297 172 W CB -0.223 29.491 29.460 0.424 0.000 1.140 172 W HN 0.223 nan 8.180 nan 0.000 0.507 173 T N 0.650 115.291 114.554 0.145 0.000 2.737 173 T HA -0.292 4.057 4.350 -0.002 0.000 0.265 173 T C 1.642 176.332 174.700 -0.018 0.000 1.038 173 T CA 1.813 63.912 62.100 -0.002 0.000 1.144 173 T CB -0.625 68.264 68.868 0.034 0.000 0.866 173 T HN 0.218 nan 8.240 nan 0.000 0.434 174 Q N 0.183 120.006 119.800 0.039 0.000 2.082 174 Q HA -0.201 4.138 4.340 -0.002 0.000 0.211 174 Q C 2.193 178.200 176.000 0.012 0.000 1.002 174 Q CA 1.748 57.574 55.803 0.037 0.000 0.868 174 Q CB -0.360 28.424 28.738 0.077 0.000 0.931 174 Q HN 0.380 nan 8.270 nan 0.000 0.414 175 L N -0.263 120.969 121.223 0.016 0.000 2.072 175 L HA -0.136 4.203 4.340 -0.002 0.000 0.205 175 L C 1.963 178.766 176.870 -0.111 0.000 1.079 175 L CA 1.025 55.859 54.840 -0.010 0.000 0.752 175 L CB -0.247 41.842 42.059 0.050 0.000 0.906 175 L HN 0.333 nan 8.230 nan 0.000 0.436 176 I N -0.448 119.964 120.570 -0.264 0.000 2.179 176 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 176 I C 2.403 178.414 176.117 -0.177 0.000 1.088 176 I CA 1.404 62.507 61.300 -0.329 0.000 1.357 176 I CB -1.316 36.412 38.000 -0.453 0.000 1.051 176 I HN 0.394 nan 8.210 nan 0.000 0.409 177 E N 0.404 120.535 120.200 -0.115 0.000 2.208 177 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 177 E C 2.151 178.722 176.600 -0.048 0.000 0.988 177 E CA 0.474 56.833 56.400 -0.069 0.000 0.828 177 E CB -0.084 29.591 29.700 -0.043 0.000 0.763 177 E HN 0.241 nan 8.360 nan 0.000 0.478 178 L N 0.896 122.096 121.223 -0.037 0.000 2.042 178 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 178 L C 2.104 178.982 176.870 0.012 0.000 1.076 178 L CA 2.142 56.974 54.840 -0.012 0.000 0.749 178 L CB -0.523 41.517 42.059 -0.032 0.000 0.893 178 L HN 0.011 nan 8.230 nan 0.000 0.432 179 A N -1.458 121.333 122.820 -0.049 0.000 1.970 179 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 179 A C 2.215 179.679 177.584 -0.199 0.000 1.170 179 A CA 1.674 53.566 52.037 -0.242 0.000 0.645 179 A CB -1.059 17.643 19.000 -0.496 0.000 0.816 179 A HN 0.609 nan 8.150 nan 0.000 0.447 180 T N -2.317 112.161 114.554 -0.128 0.000 3.014 180 T HA 0.035 4.384 4.350 -0.002 0.000 0.263 180 T C 1.822 176.493 174.700 -0.048 0.000 1.078 180 T CA 0.998 63.044 62.100 -0.089 0.000 1.135 180 T CB -0.089 68.735 68.868 -0.074 0.000 0.895 180 T HN 0.372 nan 8.240 nan 0.000 0.480 181 K N 1.129 121.510 120.400 -0.031 0.000 2.020 181 K HA -0.134 4.185 4.320 -0.002 0.000 0.212 181 K C 2.498 179.102 176.600 0.007 0.000 1.050 181 K CA 2.008 58.291 56.287 -0.005 0.000 0.929 181 K CB -0.617 31.887 32.500 0.006 0.000 0.714 181 K HN 0.360 nan 8.250 nan 0.000 0.443 182 T N 2.067 116.634 114.554 0.021 0.000 2.821 182 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 182 T C 1.888 176.595 174.700 0.010 0.000 1.046 182 T CA 1.067 63.200 62.100 0.054 0.000 1.139 182 T CB -0.087 68.876 68.868 0.158 0.000 0.871 182 T HN 0.107 nan 8.240 nan 0.000 0.454 183 I N 2.086 122.632 120.570 -0.041 0.000 2.179 183 I HA -0.109 4.060 4.170 -0.002 0.000 0.242 183 I C 3.004 179.110 176.117 -0.019 0.000 1.088 183 I CA 1.216 62.490 61.300 -0.044 0.000 1.357 183 I CB -1.964 35.996 38.000 -0.067 0.000 1.051 183 I HN 0.175 nan 8.210 nan 0.000 0.409 184 A N 1.477 124.288 122.820 -0.016 0.000 1.882 184 A HA -0.300 4.019 4.320 -0.002 0.000 0.220 184 A C 2.293 179.878 177.584 0.002 0.000 1.253 184 A CA 2.632 54.665 52.037 -0.006 0.000 0.664 184 A CB -1.104 17.893 19.000 -0.004 0.000 0.838 184 A HN 0.563 nan 8.150 nan 0.000 0.460 185 E N -0.641 119.564 120.200 0.009 0.000 2.038 185 E HA 0.054 4.403 4.350 -0.002 0.000 0.195 185 E C 1.498 178.109 176.600 0.018 0.000 1.000 185 E CA 0.755 57.165 56.400 0.016 0.000 0.803 185 E CB -0.279 29.436 29.700 0.025 0.000 0.750 185 E HN 0.621 nan 8.360 nan 0.000 0.448 186 G N 0.031 108.844 108.800 0.022 0.000 3.008 186 G HA2 0.212 4.171 3.960 -0.002 0.000 0.181 186 G HA3 0.212 4.171 3.960 -0.002 0.000 0.181 186 G C -0.286 174.624 174.900 0.017 0.000 1.309 186 G CA -0.510 44.605 45.100 0.024 0.000 1.009 186 G HN -0.017 nan 8.290 nan 0.000 0.584 187 E N -0.775 119.437 120.200 0.020 0.000 2.496 187 E HA 0.231 4.579 4.350 -0.002 0.000 0.202 187 E C -0.276 176.332 176.600 0.013 0.000 1.021 187 E CA -0.397 56.011 56.400 0.014 0.000 1.015 187 E CB 0.600 30.308 29.700 0.014 0.000 1.102 187 E HN 0.137 nan 8.360 nan 0.000 0.452 188 L N 0.308 121.539 121.223 0.013 0.000 2.379 188 L HA 0.238 4.577 4.340 -0.002 0.000 0.269 188 L C 0.336 177.197 176.870 -0.015 0.000 1.084 188 L CA 0.568 55.411 54.840 0.004 0.000 0.802 188 L CB 1.164 43.219 42.059 -0.007 0.000 1.175 188 L HN -0.137 nan 8.230 nan 0.000 0.448 189 D N 0.413 120.800 120.400 -0.022 0.000 2.954 189 D HA 0.125 4.764 4.640 -0.002 0.000 0.266 189 D C -0.455 175.821 176.300 -0.039 0.000 1.277 189 D CA 0.245 54.231 54.000 -0.023 0.000 1.130 189 D CB 0.599 41.394 40.800 -0.008 0.000 1.440 189 D HN 0.412 nan 8.370 nan 0.000 0.427 190 K N 1.506 121.887 120.400 -0.032 0.000 2.323 190 K HA 0.516 4.835 4.320 -0.002 0.000 0.259 190 K C -1.563 175.006 176.600 -0.053 0.000 0.947 190 K CA -0.444 55.822 56.287 -0.034 0.000 0.819 190 K CB 2.359 34.858 32.500 -0.001 0.000 1.109 190 K HN -0.146 nan 8.250 nan 0.000 0.429 191 V N 5.513 125.366 119.914 -0.100 0.000 2.577 191 V HA 0.358 4.477 4.120 -0.002 0.000 0.303 191 V C -1.136 174.935 176.094 -0.040 0.000 1.042 191 V CA -0.709 61.529 62.300 -0.104 0.000 0.872 191 V CB 1.930 33.566 31.823 -0.311 0.000 0.998 191 V HN 0.564 nan 8.190 nan 0.000 0.423 192 V N 8.383 128.327 119.914 0.050 0.000 2.432 192 V HA 0.455 4.574 4.120 -0.002 0.000 0.271 192 V C 0.058 176.241 176.094 0.148 0.000 1.046 192 V CA -0.154 62.211 62.300 0.109 0.000 0.945 192 V CB 1.058 32.962 31.823 0.135 0.000 0.992 192 V HN 0.697 nan 8.190 nan 0.000 0.471 193 L N 4.290 125.631 121.223 0.196 0.000 2.354 193 L HA 0.904 5.243 4.340 -0.002 0.000 0.269 193 L C 0.179 177.329 176.870 0.466 0.000 1.005 193 L CA -0.525 54.480 54.840 0.275 0.000 0.819 193 L CB 2.015 44.175 42.059 0.169 0.000 1.311 193 L HN 0.695 nan 8.230 nan 0.000 0.423 194 A N 2.446 125.565 122.820 0.500 0.000 2.322 194 A HA 0.832 5.151 4.320 -0.002 0.000 0.327 194 A C -0.914 177.047 177.584 0.628 0.000 1.134 194 A CA -0.633 51.734 52.037 0.549 0.000 0.831 194 A CB 1.756 21.125 19.000 0.615 0.000 1.288 194 A HN 0.754 nan 8.150 nan 0.000 0.472 195 R N 0.098 120.754 120.500 0.261 0.000 2.740 195 R HA 0.685 5.024 4.340 -0.002 0.000 0.282 195 R C -0.925 175.216 176.300 -0.265 0.000 0.969 195 R CA -0.441 55.665 56.100 0.011 0.000 0.918 195 R CB 1.959 31.979 30.300 -0.467 0.000 1.175 195 R HN 0.932 nan 8.270 nan 0.000 0.464 196 A N 1.969 124.427 122.820 -0.603 0.000 2.318 196 A HA 0.521 4.840 4.320 -0.002 0.000 0.324 196 A C -0.931 176.367 177.584 -0.477 0.000 1.170 196 A CA -0.492 51.104 52.037 -0.734 0.000 0.810 196 A CB 1.666 20.018 19.000 -1.081 0.000 1.198 196 A HN 0.640 nan 8.150 nan 0.000 0.484 197 T N 2.410 116.668 114.554 -0.493 0.000 2.791 197 T HA 0.406 4.755 4.350 -0.002 0.000 0.288 197 T C -1.225 173.235 174.700 -0.400 0.000 0.999 197 T CA -0.278 61.489 62.100 -0.555 0.000 0.952 197 T CB 0.825 69.350 68.868 -0.571 0.000 0.938 197 T HN 0.563 nan 8.240 nan 0.000 0.444 198 D N 3.026 123.225 120.400 -0.335 0.000 2.317 198 D HA 0.361 5.000 4.640 -0.002 0.000 0.234 198 D C -0.609 175.601 176.300 -0.149 0.000 1.112 198 D CA -0.516 53.379 54.000 -0.175 0.000 0.840 198 D CB 1.057 41.854 40.800 -0.005 0.000 1.078 198 D HN 0.151 nan 8.370 nan 0.000 0.486 199 L N 3.819 124.961 121.223 -0.134 0.000 2.265 199 L HA 0.201 4.540 4.340 -0.002 0.000 0.289 199 L C 0.154 176.933 176.870 -0.152 0.000 1.033 199 L CA -0.459 54.289 54.840 -0.153 0.000 0.814 199 L CB 0.527 42.535 42.059 -0.085 0.000 1.203 199 L HN 0.312 nan 8.230 nan 0.000 0.423 200 H N 4.509 123.423 119.070 -0.260 0.000 2.517 200 H HA 0.347 4.902 4.556 -0.002 0.000 0.317 200 H C -0.917 174.226 175.328 -0.308 0.000 1.080 200 H CA -0.158 55.803 56.048 -0.145 0.000 1.301 200 H CB 1.089 30.791 29.762 -0.099 0.000 1.425 200 H HN 0.317 nan 8.280 nan 0.000 0.471 201 F N -0.138 119.856 119.950 0.073 0.000 2.538 201 F HA 0.312 4.838 4.527 -0.001 0.000 0.325 201 F C 1.152 176.973 175.800 0.035 0.000 1.066 201 F CA -0.648 57.377 58.000 0.041 0.000 0.946 201 F CB 1.647 40.661 39.000 0.023 0.000 1.199 201 F HN 0.584 nan 8.300 nan 0.000 0.473 202 A N 0.820 123.765 122.820 0.209 0.000 2.016 202 A HA 0.106 4.425 4.320 -0.002 0.000 0.217 202 A C 0.686 178.317 177.584 0.080 0.000 1.162 202 A CA 0.775 52.873 52.037 0.103 0.000 0.662 202 A CB -0.391 18.643 19.000 0.057 0.000 0.812 202 A HN 0.523 nan 8.150 nan 0.000 0.450 203 S N 0.605 116.360 115.700 0.093 0.000 2.638 203 S HA 0.544 5.013 4.470 -0.002 0.000 0.298 203 S C -2.869 171.759 174.600 0.048 0.000 1.111 203 S CA -1.407 56.798 58.200 0.007 0.000 1.027 203 S CB 1.354 64.464 63.200 -0.151 0.000 1.064 203 S HN 0.190 nan 8.310 nan 0.000 0.525 204 P HA 0.093 nan 4.420 nan 0.000 0.265 204 P C -0.929 176.365 177.300 -0.010 0.000 1.193 204 P CA -0.102 63.009 63.100 0.019 0.000 0.765 204 P CB 0.275 31.983 31.700 0.015 0.000 0.823 205 V N 4.375 124.262 119.914 -0.045 0.000 2.383 205 V HA 0.149 4.268 4.120 -0.002 0.000 0.275 205 V C 1.038 177.083 176.094 -0.082 0.000 1.036 205 V CA -0.614 61.604 62.300 -0.136 0.000 0.889 205 V CB 0.670 32.342 31.823 -0.253 0.000 0.985 205 V HN 0.592 nan 8.190 nan 0.000 0.459 206 N N 3.618 122.264 118.700 -0.089 0.000 2.431 206 N HA 0.135 4.874 4.740 -0.002 0.000 0.265 206 N C 0.945 176.370 175.510 -0.141 0.000 1.184 206 N CA 0.419 53.419 53.050 -0.084 0.000 0.943 206 N CB 1.845 40.278 38.487 -0.091 0.000 1.080 206 N HN 0.796 nan 8.380 nan 0.000 0.477 207 A N 4.219 126.979 122.820 -0.100 0.000 1.929 207 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 207 A C 2.060 179.347 177.584 -0.494 0.000 1.176 207 A CA 1.530 53.465 52.037 -0.170 0.000 0.628 207 A CB -0.483 18.574 19.000 0.094 0.000 0.816 207 A HN 0.755 nan 8.150 nan 0.000 0.444 208 A N -0.254 122.235 122.820 -0.551 0.000 2.015 208 A HA 0.240 4.559 4.320 -0.002 0.000 0.219 208 A C 2.371 179.649 177.584 -0.511 0.000 1.163 208 A CA 1.763 53.341 52.037 -0.765 0.000 0.646 208 A CB -0.693 18.029 19.000 -0.463 0.000 0.806 208 A HN 0.918 nan 8.150 nan 0.000 0.448 209 A N -0.663 121.943 122.820 -0.357 0.000 1.930 209 A HA 0.000 4.319 4.320 -0.002 0.000 0.215 209 A C 2.204 179.607 177.584 -0.302 0.000 1.176 209 A CA 1.529 53.389 52.037 -0.296 0.000 0.632 209 A CB -0.480 18.378 19.000 -0.237 0.000 0.819 209 A HN 0.589 nan 8.150 nan 0.000 0.445 210 M N -1.417 117.999 119.600 -0.306 0.000 2.117 210 M HA -0.150 4.329 4.480 -0.002 0.000 0.262 210 M C 2.183 178.301 176.300 -0.304 0.000 1.065 210 M CA 2.392 57.527 55.300 -0.274 0.000 1.114 210 M CB -0.163 32.292 32.600 -0.240 0.000 1.361 210 M HN 0.436 nan 8.290 nan 0.000 0.408 211 M N 0.601 119.957 119.600 -0.407 0.000 2.086 211 M HA -0.059 4.420 4.480 -0.002 0.000 0.261 211 M C 2.103 178.150 176.300 -0.422 0.000 1.067 211 M CA 2.240 57.278 55.300 -0.436 0.000 1.116 211 M CB -0.589 31.637 32.600 -0.623 0.000 1.348 211 M HN 0.335 nan 8.290 nan 0.000 0.407 212 A N -0.122 122.441 122.820 -0.427 0.000 1.940 212 A HA 0.000 4.319 4.320 -0.002 0.000 0.219 212 A C 2.368 179.775 177.584 -0.295 0.000 1.176 212 A CA 2.073 53.886 52.037 -0.372 0.000 0.631 212 A CB -1.456 17.343 19.000 -0.334 0.000 0.814 212 A HN 0.671 nan 8.150 nan 0.000 0.446 213 A N -0.981 121.682 122.820 -0.261 0.000 1.877 213 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 213 A C 2.481 179.952 177.584 -0.188 0.000 1.186 213 A CA 2.130 54.045 52.037 -0.203 0.000 0.620 213 A CB -1.019 17.872 19.000 -0.183 0.000 0.822 213 A HN 0.521 nan 8.150 nan 0.000 0.443 214 S N -0.739 114.836 115.700 -0.208 0.000 2.370 214 S HA -0.184 4.285 4.470 -0.002 0.000 0.226 214 S C 2.167 176.637 174.600 -0.217 0.000 1.033 214 S CA 1.435 59.536 58.200 -0.166 0.000 1.011 214 S CB -0.353 62.758 63.200 -0.148 0.000 0.852 214 S HN 0.602 nan 8.310 nan 0.000 0.457 215 R N 0.376 120.613 120.500 -0.439 0.000 2.120 215 R HA 0.005 4.344 4.340 -0.002 0.000 0.234 215 R C 2.591 178.738 176.300 -0.255 0.000 1.123 215 R CA 1.219 56.945 56.100 -0.623 0.000 0.975 215 R CB -0.230 29.696 30.300 -0.624 0.000 0.866 215 R HN 0.436 nan 8.270 nan 0.000 0.446 216 R N 0.194 120.582 120.500 -0.186 0.000 2.075 216 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 216 R C 2.189 178.452 176.300 -0.062 0.000 1.126 216 R CA 1.078 57.113 56.100 -0.109 0.000 0.963 216 R CB -0.162 30.072 30.300 -0.109 0.000 0.858 216 R HN 0.227 nan 8.270 nan 0.000 0.435 217 L N 0.193 121.382 121.223 -0.057 0.000 2.286 217 L HA 0.056 4.395 4.340 -0.002 0.000 0.203 217 L C 0.408 177.283 176.870 0.010 0.000 1.068 217 L CA 0.292 55.117 54.840 -0.026 0.000 0.811 217 L CB 0.034 42.073 42.059 -0.033 0.000 0.989 217 L HN 0.067 nan 8.230 nan 0.000 0.467 218 N N 1.815 120.540 118.700 0.042 0.000 3.188 218 N HA 0.245 4.984 4.740 -0.002 0.000 0.279 218 N C -0.428 175.167 175.510 0.141 0.000 1.213 218 N CA 0.125 53.233 53.050 0.096 0.000 1.138 218 N CB 0.149 38.707 38.487 0.118 0.000 1.417 218 N HN 0.172 nan 8.380 nan 0.000 0.526 219 L N 0.660 121.930 121.223 0.077 0.000 2.464 219 L HA 0.125 4.464 4.340 -0.002 0.000 0.264 219 L C 1.100 177.980 176.870 0.018 0.000 1.199 219 L CA -0.369 54.510 54.840 0.064 0.000 0.818 219 L CB 0.250 42.328 42.059 0.032 0.000 1.102 219 L HN 0.385 nan 8.230 nan 0.000 0.473 220 N N -0.689 118.001 118.700 -0.016 0.000 2.776 220 N HA -0.170 4.569 4.740 -0.002 0.000 0.250 220 N C -0.964 174.470 175.510 -0.126 0.000 1.112 220 N CA 0.594 53.604 53.050 -0.066 0.000 0.733 220 N CB -1.229 37.243 38.487 -0.025 0.000 1.097 220 N HN 0.530 nan 8.380 nan 0.000 0.558 221 C N 0.495 119.666 119.300 -0.215 0.000 2.561 221 C HA 0.468 4.927 4.460 -0.002 0.000 0.319 221 C C 0.582 175.256 174.990 -0.527 0.000 1.198 221 C CA -1.022 57.827 59.018 -0.281 0.000 1.665 221 C CB 0.608 28.204 27.740 -0.240 0.000 2.258 221 C HN 0.247 nan 8.230 nan 0.000 0.493 222 Y N 2.505 122.616 120.300 -0.314 0.000 2.610 222 Y HA 0.183 4.732 4.550 -0.002 0.000 0.332 222 Y C 1.203 176.853 175.900 -0.417 0.000 1.201 222 Y CA 0.829 58.714 58.100 -0.359 0.000 1.465 222 Y CB 0.245 38.627 38.460 -0.130 0.000 1.283 222 Y HN 0.570 nan 8.280 nan 0.000 0.563 223 H N 4.856 123.949 119.070 0.038 0.000 2.481 223 H HA 0.354 4.909 4.556 -0.002 0.000 0.333 223 H C -1.010 174.357 175.328 0.065 0.000 1.066 223 H CA -0.938 55.105 56.048 -0.008 0.000 1.209 223 H CB 0.916 30.718 29.762 0.066 0.000 1.445 223 H HN 0.619 nan 8.280 nan 0.000 0.488 224 F N 1.468 121.522 119.950 0.173 0.000 2.578 224 F HA 0.522 5.047 4.527 -0.002 0.000 0.311 224 F C -1.687 174.172 175.800 0.098 0.000 1.094 224 F CA -1.330 56.729 58.000 0.098 0.000 0.923 224 F CB 1.635 40.789 39.000 0.257 0.000 1.230 224 F HN 0.282 nan 8.300 nan 0.000 0.450 225 Y N 4.572 124.784 120.300 -0.146 0.000 2.362 225 Y HA 0.606 5.155 4.550 -0.002 0.000 0.326 225 Y C -1.906 173.877 175.900 -0.196 0.000 1.083 225 Y CA -2.134 55.887 58.100 -0.131 0.000 1.073 225 Y CB 2.140 40.545 38.460 -0.091 0.000 1.211 225 Y HN 0.983 nan 8.280 nan 0.000 0.433 226 M N 6.414 125.842 119.600 -0.287 0.000 2.181 226 M HA 0.838 5.317 4.480 -0.002 0.000 0.323 226 M C -1.341 174.532 176.300 -0.712 0.000 1.004 226 M CA -0.560 54.481 55.300 -0.430 0.000 0.941 226 M CB 1.244 33.642 32.600 -0.336 0.000 1.579 226 M HN 0.849 nan 8.290 nan 0.000 0.427 227 A N 4.885 127.282 122.820 -0.705 0.000 2.366 227 A HA 0.444 4.762 4.320 -0.002 0.000 0.322 227 A C -0.149 177.368 177.584 -0.112 0.000 1.397 227 A CA -0.541 51.333 52.037 -0.271 0.000 0.984 227 A CB -0.502 18.506 19.000 0.014 0.000 1.149 227 A HN 1.012 nan 8.150 nan 0.000 0.540 228 F N 1.304 121.274 119.950 0.033 0.000 2.146 228 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 228 F C 1.152 176.927 175.800 -0.041 0.000 1.096 228 F CA 1.771 59.791 58.000 0.033 0.000 1.275 228 F CB 0.075 39.106 39.000 0.051 0.000 1.008 228 F HN 0.709 nan 8.300 nan 0.000 0.480 229 D N -3.193 117.162 120.400 -0.075 0.000 2.851 229 D HA 0.237 4.876 4.640 -0.002 0.000 0.339 229 D C 0.934 176.604 176.300 -1.050 0.000 1.347 229 D CA -0.095 53.510 54.000 -0.658 0.000 0.888 229 D CB 0.178 40.830 40.800 -0.247 0.000 1.431 229 D HN -0.122 nan 8.370 nan 0.000 0.509 230 G N -1.084 107.096 108.800 -1.032 0.000 2.471 230 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.219 230 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.219 230 G C 0.832 175.627 174.900 -0.174 0.000 1.125 230 G CA 0.733 45.522 45.100 -0.517 0.000 0.775 230 G HN 0.402 nan 8.290 nan 0.000 0.548 231 E N -0.200 119.919 120.200 -0.134 0.000 2.447 231 E HA 0.158 4.507 4.350 -0.002 0.000 0.204 231 E C 0.261 176.888 176.600 0.046 0.000 0.977 231 E CA -0.020 56.367 56.400 -0.021 0.000 0.950 231 E CB 0.502 30.195 29.700 -0.012 0.000 0.975 231 E HN 0.262 nan 8.360 nan 0.000 0.496 232 N N 0.206 118.954 118.700 0.081 0.000 2.249 232 N HA 0.655 5.394 4.740 -0.002 0.000 0.296 232 N C -1.276 174.462 175.510 0.380 0.000 1.051 232 N CA -0.340 52.842 53.050 0.221 0.000 0.815 232 N CB 2.325 40.932 38.487 0.201 0.000 1.487 232 N HN 0.003 nan 8.380 nan 0.000 0.475 233 A N 1.124 124.213 122.820 0.449 0.000 2.606 233 A HA 0.762 5.081 4.320 -0.002 0.000 0.293 233 A C -2.063 175.879 177.584 0.596 0.000 1.082 233 A CA -0.591 51.717 52.037 0.452 0.000 0.685 233 A CB 1.681 20.916 19.000 0.391 0.000 1.284 233 A HN 0.533 nan 8.150 nan 0.000 0.408 234 F N 1.158 121.321 119.950 0.355 0.000 2.561 234 F HA 0.755 5.281 4.527 -0.002 0.000 0.313 234 F C -1.275 174.741 175.800 0.360 0.000 1.126 234 F CA -0.988 57.267 58.000 0.424 0.000 0.918 234 F CB 1.839 41.135 39.000 0.493 0.000 1.199 234 F HN 0.815 nan 8.300 nan 0.000 0.444 235 L N 3.351 124.311 121.223 -0.437 0.000 2.568 235 L HA 1.149 5.487 4.340 -0.002 0.000 0.257 235 L C -0.891 175.521 176.870 -0.764 0.000 1.024 235 L CA -0.595 54.012 54.840 -0.389 0.000 0.854 235 L CB 1.820 43.796 42.059 -0.138 0.000 1.460 235 L HN 0.893 nan 8.230 nan 0.000 0.409 236 G N -0.602 107.464 108.800 -1.223 0.000 2.559 236 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 236 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 236 G C -1.773 172.561 174.900 -0.943 0.000 1.424 236 G CA -0.589 43.870 45.100 -1.067 0.000 0.786 236 G HN 0.646 nan 8.290 nan 0.000 0.485 237 S N 0.111 115.624 115.700 -0.312 0.000 2.664 237 S HA 0.603 5.072 4.470 -0.002 0.000 0.262 237 S C -0.322 174.326 174.600 0.080 0.000 1.229 237 S CA -0.392 57.757 58.200 -0.084 0.000 1.151 237 S CB 1.143 64.393 63.200 0.084 0.000 1.054 237 S HN 0.820 nan 8.310 nan 0.000 0.483 238 S N 3.725 119.586 115.700 0.268 0.000 2.489 238 S HA 0.540 5.009 4.470 -0.002 0.000 0.291 238 S C -1.837 172.948 174.600 0.308 0.000 1.151 238 S CA -1.874 56.542 58.200 0.360 0.000 1.082 238 S CB 1.031 64.539 63.200 0.514 0.000 1.019 238 S HN 0.401 nan 8.310 nan 0.000 0.492 239 P HA 0.094 nan 4.420 nan 0.000 0.245 239 P C -0.103 177.370 177.300 0.289 0.000 1.206 239 P CA 0.306 63.539 63.100 0.222 0.000 0.781 239 P CB 0.128 31.960 31.700 0.220 0.000 0.994 240 E N 1.020 121.408 120.200 0.313 0.000 2.134 240 E HA 0.208 4.557 4.350 -0.002 0.000 0.278 240 E C -0.194 176.564 176.600 0.263 0.000 0.959 240 E CA -1.000 55.555 56.400 0.258 0.000 0.783 240 E CB 0.975 30.770 29.700 0.159 0.000 1.095 240 E HN -0.106 nan 8.360 nan 0.000 0.399 241 R N 5.448 126.143 120.500 0.325 0.000 2.442 241 R HA 0.072 4.411 4.340 -0.002 0.000 0.291 241 R C 0.693 177.070 176.300 0.127 0.000 1.069 241 R CA -0.187 56.040 56.100 0.210 0.000 1.022 241 R CB 0.574 31.062 30.300 0.312 0.000 0.976 241 R HN 0.729 nan 8.270 nan 0.000 0.443 242 L N 4.491 125.752 121.223 0.063 0.000 2.034 242 L HA 0.105 4.444 4.340 -0.002 0.000 0.203 242 L C -0.071 176.984 176.870 0.309 0.000 1.074 242 L CA 1.263 56.206 54.840 0.172 0.000 0.748 242 L CB 0.045 42.222 42.059 0.197 0.000 0.905 242 L HN 0.818 nan 8.230 nan 0.000 0.439 243 W N -0.561 120.765 121.300 0.043 0.000 3.146 243 W HA 0.491 5.150 4.660 -0.001 0.000 0.319 243 W C -1.268 175.262 176.519 0.019 0.000 1.258 243 W CA -1.106 56.252 57.345 0.022 0.000 1.189 243 W CB 0.460 29.912 29.460 -0.014 0.000 1.412 243 W HN -0.279 nan 8.180 nan 0.000 0.567 244 R N 3.745 124.310 120.500 0.109 0.000 2.561 244 R HA 0.544 4.883 4.340 -0.002 0.000 0.297 244 R C -1.460 174.924 176.300 0.140 0.000 0.969 244 R CA -0.860 55.216 56.100 -0.041 0.000 0.879 244 R CB 2.179 32.458 30.300 -0.036 0.000 1.178 244 R HN 0.921 nan 8.270 nan 0.000 0.445 245 R N 4.007 124.588 120.500 0.134 0.000 2.439 245 R HA 0.403 4.742 4.340 -0.002 0.000 0.310 245 R C -0.992 175.325 176.300 0.028 0.000 0.955 245 R CA -0.715 55.471 56.100 0.144 0.000 0.853 245 R CB 1.032 31.488 30.300 0.260 0.000 1.171 245 R HN 0.502 nan 8.270 nan 0.000 0.449 246 R N 3.715 124.215 120.500 -0.000 0.000 2.320 246 R HA 0.159 4.498 4.340 -0.002 0.000 0.319 246 R C -0.035 176.262 176.300 -0.005 0.000 0.969 246 R CA -0.551 55.545 56.100 -0.008 0.000 0.857 246 R CB 1.076 31.361 30.300 -0.025 0.000 1.160 246 R HN 0.940 nan 8.270 nan 0.000 0.491 247 D N 2.302 122.703 120.400 0.002 0.000 4.334 247 D HA -0.306 4.333 4.640 -0.002 0.000 0.183 247 D C 0.342 176.641 176.300 -0.003 0.000 0.667 247 D CA 2.378 56.377 54.000 -0.001 0.000 1.106 247 D CB -0.187 40.611 40.800 -0.004 0.000 0.544 247 D HN 0.577 nan 8.370 nan 0.000 0.458 248 K N -0.047 120.349 120.400 -0.007 0.000 2.380 248 K HA 0.557 4.876 4.320 -0.002 0.000 0.198 248 K C 0.200 176.795 176.600 -0.009 0.000 1.070 248 K CA 0.399 56.680 56.287 -0.011 0.000 1.040 248 K CB 0.887 33.379 32.500 -0.013 0.000 0.903 248 K HN 0.325 nan 8.250 nan 0.000 0.549 249 A N 2.629 125.442 122.820 -0.012 0.000 2.522 249 A HA 0.109 4.428 4.320 -0.002 0.000 0.256 249 A C -0.208 177.355 177.584 -0.036 0.000 1.086 249 A CA 0.207 52.228 52.037 -0.026 0.000 0.763 249 A CB -0.026 18.945 19.000 -0.049 0.000 1.024 249 A HN 0.241 nan 8.150 nan 0.000 0.502 250 L N 3.913 125.119 121.223 -0.028 0.000 2.346 250 L HA 0.600 4.939 4.340 -0.002 0.000 0.276 250 L C -0.363 176.469 176.870 -0.064 0.000 1.006 250 L CA -0.503 54.335 54.840 -0.003 0.000 0.817 250 L CB 1.483 43.553 42.059 0.017 0.000 1.272 250 L HN 0.886 nan 8.230 nan 0.000 0.421 251 R N 2.716 123.171 120.500 -0.076 0.000 2.534 251 R HA 0.599 4.938 4.340 -0.002 0.000 0.301 251 R C -0.770 175.596 176.300 0.110 0.000 0.961 251 R CA -0.499 55.536 56.100 -0.107 0.000 0.871 251 R CB 2.463 32.508 30.300 -0.425 0.000 1.170 251 R HN 0.626 nan 8.270 nan 0.000 0.446 252 T N 0.698 115.370 114.554 0.196 0.000 2.618 252 T HA 0.485 4.834 4.350 -0.002 0.000 0.286 252 T C -1.806 173.028 174.700 0.223 0.000 1.027 252 T CA -0.627 61.596 62.100 0.206 0.000 1.063 252 T CB 1.517 70.494 68.868 0.181 0.000 1.440 252 T HN 0.781 nan 8.240 nan 0.000 0.505 253 E N -0.358 119.949 120.200 0.180 0.000 2.388 253 E HA 0.588 4.936 4.350 -0.002 0.000 0.281 253 E C -1.776 174.897 176.600 0.121 0.000 1.046 253 E CA -1.294 55.204 56.400 0.164 0.000 0.825 253 E CB 1.182 30.991 29.700 0.180 0.000 1.243 253 E HN 0.704 nan 8.360 nan 0.000 0.438 254 A N 2.881 125.760 122.820 0.099 0.000 2.316 254 A HA 0.480 4.799 4.320 -0.002 0.000 0.324 254 A C -0.849 176.777 177.584 0.070 0.000 1.375 254 A CA -0.702 51.380 52.037 0.074 0.000 0.882 254 A CB 0.486 19.521 19.000 0.059 0.000 1.152 254 A HN 0.537 nan 8.150 nan 0.000 0.512 255 L N 3.263 124.522 121.223 0.060 0.000 2.313 255 L HA 0.708 5.047 4.340 -0.002 0.000 0.273 255 L C -0.279 176.594 176.870 0.005 0.000 1.028 255 L CA -0.017 54.851 54.840 0.046 0.000 0.871 255 L CB 0.728 42.809 42.059 0.036 0.000 1.242 255 L HN 0.825 nan 8.230 nan 0.000 0.434 256 A N 2.679 125.521 122.820 0.037 0.000 2.589 256 A HA 0.783 5.102 4.320 -0.002 0.000 0.296 256 A C -0.202 177.430 177.584 0.080 0.000 1.062 256 A CA 0.052 52.111 52.037 0.038 0.000 0.686 256 A CB 1.711 20.734 19.000 0.038 0.000 1.282 256 A HN 0.990 nan 8.150 nan 0.000 0.404 257 G N 0.987 109.853 108.800 0.109 0.000 3.017 257 G HA2 0.336 4.295 3.960 -0.002 0.000 0.680 257 G HA3 0.336 4.295 3.960 -0.002 0.000 0.680 257 G C -0.493 174.545 174.900 0.230 0.000 1.179 257 G CA -0.151 45.030 45.100 0.136 0.000 1.142 257 G HN 1.161 nan 8.290 nan 0.000 0.489 258 T N 1.915 116.622 114.554 0.255 0.000 2.795 258 T HA 0.742 5.091 4.350 -0.002 0.000 0.282 258 T C 0.856 175.688 174.700 0.221 0.000 0.980 258 T CA 0.095 62.379 62.100 0.307 0.000 1.012 258 T CB 1.832 70.906 68.868 0.344 0.000 0.936 258 T HN 1.633 nan 8.240 nan 0.000 0.457 259 V N 0.574 120.587 119.914 0.164 0.000 3.103 259 V HA 0.994 5.113 4.120 -0.002 0.000 0.318 259 V C 0.289 176.416 176.094 0.054 0.000 1.114 259 V CA -1.617 60.764 62.300 0.136 0.000 1.020 259 V CB 1.142 33.075 31.823 0.184 0.000 1.085 259 V HN 0.972 nan 8.190 nan 0.000 0.446 260 A N 1.497 124.343 122.820 0.043 0.000 2.386 260 A HA 0.506 4.825 4.320 -0.002 0.000 0.248 260 A C 0.151 177.737 177.584 0.003 0.000 1.082 260 A CA 0.031 52.077 52.037 0.016 0.000 0.789 260 A CB -0.215 18.794 19.000 0.015 0.000 1.025 260 A HN 1.080 nan 8.150 nan 0.000 0.490 261 N N 0.829 119.523 118.700 -0.009 0.000 2.476 261 N HA 0.244 4.983 4.740 -0.002 0.000 0.275 261 N C -0.630 174.878 175.510 -0.003 0.000 1.190 261 N CA -0.321 52.724 53.050 -0.008 0.000 0.977 261 N CB 0.736 39.214 38.487 -0.015 0.000 1.200 261 N HN 0.717 nan 8.380 nan 0.000 0.515 262 N N 0.866 119.566 118.700 -0.001 0.000 2.249 262 N HA 0.342 5.081 4.740 -0.002 0.000 0.296 262 N C -2.209 173.301 175.510 -0.000 0.000 1.051 262 N CA -1.745 51.304 53.050 -0.002 0.000 0.815 262 N CB 2.213 40.698 38.487 -0.003 0.000 1.487 262 N HN 0.386 nan 8.380 nan 0.000 0.475 263 P HA -0.076 nan 4.420 nan 0.000 0.220 263 P C -0.103 177.197 177.300 0.000 0.000 1.148 263 P CA 0.912 64.012 63.100 -0.001 0.000 0.803 263 P CB 0.105 31.804 31.700 -0.003 0.000 0.782 264 D N 0.046 120.446 120.400 0.000 0.000 2.348 264 D HA -0.012 4.627 4.640 -0.002 0.000 0.253 264 D C 0.863 177.166 176.300 0.005 0.000 1.161 264 D CA -0.224 53.777 54.000 0.002 0.000 0.876 264 D CB 0.401 41.201 40.800 0.001 0.000 1.160 264 D HN -0.236 nan 8.370 nan 0.000 0.459 265 D N 3.075 123.478 120.400 0.006 0.000 2.158 265 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 265 D C 1.447 177.754 176.300 0.013 0.000 0.995 265 D CA 1.329 55.335 54.000 0.010 0.000 0.846 265 D CB 0.152 40.958 40.800 0.009 0.000 0.941 265 D HN 0.515 nan 8.370 nan 0.000 0.456 266 K N -0.146 120.261 120.400 0.012 0.000 2.031 266 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 266 K C 2.168 178.778 176.600 0.016 0.000 1.049 266 K CA 0.959 57.255 56.287 0.014 0.000 0.939 266 K CB -0.082 32.425 32.500 0.012 0.000 0.717 266 K HN 0.058 nan 8.250 nan 0.000 0.438 267 Q N 1.023 120.829 119.800 0.010 0.000 2.167 267 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 267 Q C 1.771 177.779 176.000 0.013 0.000 0.970 267 Q CA 1.522 57.329 55.803 0.007 0.000 0.855 267 Q CB -0.054 28.683 28.738 -0.002 0.000 0.911 267 Q HN 0.251 nan 8.270 nan 0.000 0.438 268 A N 0.685 123.514 122.820 0.016 0.000 1.929 268 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 268 A C 2.052 179.659 177.584 0.037 0.000 1.176 268 A CA 1.413 53.463 52.037 0.021 0.000 0.628 268 A CB -0.646 18.363 19.000 0.015 0.000 0.816 268 A HN 0.655 nan 8.150 nan 0.000 0.444 269 Q N -0.348 119.473 119.800 0.035 0.000 2.311 269 Q HA -0.074 4.265 4.340 -0.002 0.000 0.203 269 Q C 1.720 177.757 176.000 0.060 0.000 0.954 269 Q CA 1.775 57.604 55.803 0.044 0.000 0.885 269 Q CB -0.337 28.421 28.738 0.033 0.000 0.963 269 Q HN 0.706 nan 8.270 nan 0.000 0.471 270 Q N 0.194 120.028 119.800 0.057 0.000 2.096 270 Q HA 0.094 4.433 4.340 -0.002 0.000 0.197 270 Q C 1.968 178.039 176.000 0.118 0.000 0.964 270 Q CA 1.026 56.875 55.803 0.076 0.000 0.838 270 Q CB 0.029 28.795 28.738 0.046 0.000 0.906 270 Q HN 0.381 nan 8.270 nan 0.000 0.444 271 L N -0.050 121.226 121.223 0.088 0.000 2.265 271 L HA -0.129 4.210 4.340 -0.002 0.000 0.215 271 L C 1.943 178.945 176.870 0.220 0.000 1.117 271 L CA 0.962 55.872 54.840 0.117 0.000 0.782 271 L CB -0.256 41.835 42.059 0.053 0.000 0.914 271 L HN 0.353 nan 8.230 nan 0.000 0.441 272 G N -1.364 107.533 108.800 0.162 0.000 2.486 272 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.210 272 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.210 272 G C 1.334 176.313 174.900 0.131 0.000 1.168 272 G CA -0.103 45.081 45.100 0.140 0.000 0.820 272 G HN 0.271 nan 8.290 nan 0.000 0.544 273 E N -0.430 119.842 120.200 0.121 0.000 2.204 273 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 273 E C 1.915 178.584 176.600 0.114 0.000 0.990 273 E CA 0.675 57.130 56.400 0.092 0.000 0.821 273 E CB -0.150 29.598 29.700 0.080 0.000 0.750 273 E HN 0.609 nan 8.360 nan 0.000 0.477 274 W N 1.201 122.511 121.300 0.017 0.000 2.355 274 W HA -0.212 4.447 4.660 -0.002 0.000 0.309 274 W C 1.981 178.513 176.519 0.023 0.000 1.206 274 W CA 1.051 58.407 57.345 0.019 0.000 1.284 274 W CB -0.443 29.028 29.460 0.019 0.000 1.145 274 W HN 0.075 nan 8.180 nan 0.000 0.502 275 L N 0.747 121.994 121.223 0.040 0.000 2.079 275 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 275 L C 2.294 179.004 176.870 -0.266 0.000 1.081 275 L CA 1.986 56.705 54.840 -0.202 0.000 0.752 275 L CB -0.903 41.206 42.059 0.084 0.000 0.896 275 L HN 0.075 nan 8.230 nan 0.000 0.433 276 M N -1.624 117.893 119.600 -0.138 0.000 2.476 276 M HA -0.022 4.457 4.480 -0.002 0.000 0.262 276 M C 1.768 177.975 176.300 -0.154 0.000 1.079 276 M CA 1.234 56.468 55.300 -0.110 0.000 1.104 276 M CB -0.524 32.050 32.600 -0.043 0.000 1.409 276 M HN 0.472 nan 8.290 nan 0.000 0.467 277 A N -1.094 121.583 122.820 -0.239 0.000 2.229 277 A HA 0.015 4.334 4.320 -0.002 0.000 0.211 277 A C 0.697 178.090 177.584 -0.318 0.000 1.193 277 A CA -0.181 51.727 52.037 -0.215 0.000 0.879 277 A CB -0.097 18.821 19.000 -0.136 0.000 0.911 277 A HN 0.379 nan 8.150 nan 0.000 0.492 278 D N 2.490 122.540 120.400 -0.584 0.000 2.356 278 D HA 0.049 4.688 4.640 -0.002 0.000 0.272 278 D C -1.087 175.035 176.300 -0.297 0.000 1.337 278 D CA -0.073 53.574 54.000 -0.590 0.000 0.970 278 D CB -0.063 40.087 40.800 -1.083 0.000 1.092 278 D HN 0.327 nan 8.370 nan 0.000 0.516 279 D N 3.989 124.283 120.400 -0.176 0.000 2.455 279 D HA 0.099 4.738 4.640 -0.002 0.000 0.241 279 D C 1.205 177.453 176.300 -0.087 0.000 1.138 279 D CA -0.068 53.872 54.000 -0.101 0.000 0.877 279 D CB 1.099 41.864 40.800 -0.059 0.000 1.187 279 D HN 0.347 nan 8.370 nan 0.000 0.451 280 K N 1.693 122.057 120.400 -0.060 0.000 4.232 280 K HA -0.164 4.155 4.320 -0.002 0.000 0.452 280 K C 0.951 177.534 176.600 -0.028 0.000 0.364 280 K CA 0.292 56.561 56.287 -0.031 0.000 1.972 280 K CB -1.302 31.191 32.500 -0.012 0.000 0.506 280 K HN 0.357 nan 8.250 nan 0.000 0.498 281 N N 1.787 120.454 118.700 -0.056 0.000 2.188 281 N HA -0.061 4.678 4.740 -0.002 0.000 0.184 281 N C 1.574 177.061 175.510 -0.038 0.000 1.018 281 N CA 1.402 54.431 53.050 -0.036 0.000 0.858 281 N CB -0.060 38.390 38.487 -0.062 0.000 0.989 281 N HN 0.394 nan 8.380 nan 0.000 0.426 282 Q N 0.331 120.090 119.800 -0.069 0.000 2.224 282 Q HA -0.096 4.243 4.340 -0.002 0.000 0.203 282 Q C 2.009 177.992 176.000 -0.028 0.000 0.970 282 Q CA 0.729 56.502 55.803 -0.051 0.000 0.865 282 Q CB -0.012 28.683 28.738 -0.070 0.000 0.922 282 Q HN 0.396 nan 8.270 nan 0.000 0.445 283 R N 1.014 121.499 120.500 -0.025 0.000 2.075 283 R HA -0.085 4.254 4.340 -0.002 0.000 0.226 283 R C 1.872 178.172 176.300 -0.001 0.000 1.114 283 R CA 0.986 57.078 56.100 -0.012 0.000 0.972 283 R CB 0.182 30.476 30.300 -0.011 0.000 0.869 283 R HN 0.213 nan 8.270 nan 0.000 0.437 284 E N 0.339 120.541 120.200 0.004 0.000 2.058 284 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 284 E C 1.785 178.397 176.600 0.019 0.000 0.997 284 E CA 1.231 57.640 56.400 0.016 0.000 0.801 284 E CB -0.280 29.436 29.700 0.026 0.000 0.746 284 E HN 0.409 nan 8.360 nan 0.000 0.450 285 N N 0.602 119.312 118.700 0.017 0.000 2.104 285 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 285 N C 1.853 177.373 175.510 0.018 0.000 1.024 285 N CA 1.199 54.262 53.050 0.022 0.000 0.853 285 N CB -0.009 38.490 38.487 0.020 0.000 1.008 285 N HN 0.080 nan 8.380 nan 0.000 0.424 286 M N 0.420 120.025 119.600 0.009 0.000 2.319 286 M HA 0.005 4.484 4.480 -0.002 0.000 0.265 286 M C 1.624 177.930 176.300 0.010 0.000 1.068 286 M CA 0.584 55.888 55.300 0.007 0.000 1.118 286 M CB -0.300 32.300 32.600 -0.001 0.000 1.395 286 M HN 0.101 nan 8.290 nan 0.000 0.435 287 L N -1.218 120.012 121.223 0.011 0.000 2.217 287 L HA -0.056 4.283 4.340 -0.002 0.000 0.211 287 L C 2.136 179.017 176.870 0.017 0.000 1.107 287 L CA 1.133 55.980 54.840 0.012 0.000 0.783 287 L CB -0.704 41.362 42.059 0.012 0.000 0.919 287 L HN 0.090 nan 8.230 nan 0.000 0.442 288 V N -1.374 118.554 119.914 0.022 0.000 2.379 288 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 288 V C 2.507 178.617 176.094 0.028 0.000 1.044 288 V CA 1.497 63.813 62.300 0.028 0.000 1.036 288 V CB -0.518 31.326 31.823 0.034 0.000 0.664 288 V HN 0.405 nan 8.190 nan 0.000 0.453 289 V N -0.120 119.810 119.914 0.027 0.000 2.343 289 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 289 V C 2.521 178.628 176.094 0.022 0.000 1.051 289 V CA 2.124 64.441 62.300 0.028 0.000 1.036 289 V CB -0.515 31.325 31.823 0.028 0.000 0.654 289 V HN 0.522 nan 8.190 nan 0.000 0.451 290 E N 0.515 120.724 120.200 0.015 0.000 2.097 290 E HA -0.264 4.085 4.350 -0.002 0.000 0.196 290 E C 1.930 178.535 176.600 0.010 0.000 1.000 290 E CA 2.090 58.496 56.400 0.011 0.000 0.804 290 E CB -0.717 28.988 29.700 0.008 0.000 0.740 290 E HN 0.873 nan 8.360 nan 0.000 0.454 291 D N -0.031 120.376 120.400 0.011 0.000 2.117 291 D HA -0.078 4.561 4.640 -0.002 0.000 0.197 291 D C 2.032 178.336 176.300 0.007 0.000 0.987 291 D CA 0.827 54.833 54.000 0.008 0.000 0.829 291 D CB -0.073 40.734 40.800 0.011 0.000 0.961 291 D HN 0.102 nan 8.370 nan 0.000 0.460 292 I N -0.032 120.547 120.570 0.015 0.000 2.179 292 I HA -0.328 3.841 4.170 -0.002 0.000 0.242 292 I C 2.381 178.505 176.117 0.012 0.000 1.088 292 I CA 0.735 62.045 61.300 0.017 0.000 1.357 292 I CB -0.247 37.774 38.000 0.035 0.000 1.051 292 I HN 0.249 nan 8.210 nan 0.000 0.409 293 C N 0.088 119.398 119.300 0.016 0.000 2.413 293 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 293 C C 2.816 177.806 174.990 0.001 0.000 1.265 293 C CA 0.657 59.682 59.018 0.012 0.000 1.752 293 C CB -1.193 26.555 27.740 0.015 0.000 1.998 293 C HN 0.569 nan 8.230 nan 0.000 0.489 294 Q N 1.481 121.280 119.800 -0.001 0.000 2.002 294 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 294 Q C 2.391 178.382 176.000 -0.015 0.000 0.988 294 Q CA 1.714 57.513 55.803 -0.007 0.000 0.843 294 Q CB -0.420 28.314 28.738 -0.005 0.000 0.908 294 Q HN 0.628 nan 8.270 nan 0.000 0.420 295 R N -0.174 120.316 120.500 -0.017 0.000 2.127 295 R HA -0.073 4.266 4.340 -0.002 0.000 0.238 295 R C 2.457 178.733 176.300 -0.040 0.000 1.134 295 R CA 1.169 57.251 56.100 -0.030 0.000 0.975 295 R CB -0.165 30.115 30.300 -0.033 0.000 0.865 295 R HN 0.332 nan 8.270 nan 0.000 0.447 296 L N 0.357 121.562 121.223 -0.030 0.000 2.307 296 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 296 L C 2.558 179.409 176.870 -0.031 0.000 1.099 296 L CA 0.485 55.303 54.840 -0.036 0.000 0.816 296 L CB -0.222 41.823 42.059 -0.022 0.000 0.952 296 L HN 0.152 nan 8.230 nan 0.000 0.455 297 Q N 1.172 120.959 119.800 -0.022 0.000 2.050 297 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 297 Q C 2.037 178.024 176.000 -0.022 0.000 0.980 297 Q CA 2.151 57.945 55.803 -0.016 0.000 0.840 297 Q CB -0.668 28.064 28.738 -0.010 0.000 0.898 297 Q HN 0.276 nan 8.270 nan 0.000 0.424 298 A N 0.133 122.937 122.820 -0.028 0.000 2.225 298 A HA -0.130 4.189 4.320 -0.002 0.000 0.215 298 A C 1.109 178.670 177.584 -0.038 0.000 1.164 298 A CA 1.477 53.495 52.037 -0.031 0.000 0.710 298 A CB -0.258 18.722 19.000 -0.033 0.000 0.780 298 A HN 0.511 nan 8.150 nan 0.000 0.473 299 D N -1.105 119.268 120.400 -0.045 0.000 2.469 299 D HA 0.095 4.733 4.640 -0.002 0.000 0.213 299 D C 0.337 176.608 176.300 -0.048 0.000 1.135 299 D CA 0.975 54.942 54.000 -0.055 0.000 0.834 299 D CB 0.651 41.404 40.800 -0.078 0.000 1.009 299 D HN 0.541 nan 8.370 nan 0.000 0.507 300 T N -2.283 112.251 114.554 -0.033 0.000 2.901 300 T HA 0.472 4.821 4.350 -0.002 0.000 0.293 300 T C 0.240 174.934 174.700 -0.009 0.000 1.084 300 T CA -0.826 61.262 62.100 -0.021 0.000 1.008 300 T CB 2.995 71.856 68.868 -0.012 0.000 1.170 300 T HN -0.349 nan 8.240 nan 0.000 0.509 301 Q N 0.653 120.453 119.800 -0.000 0.000 2.225 301 Q HA 0.365 4.704 4.340 -0.002 0.000 0.177 301 Q C 0.335 176.345 176.000 0.017 0.000 1.073 301 Q CA -0.377 55.430 55.803 0.007 0.000 1.134 301 Q CB -0.170 28.574 28.738 0.011 0.000 1.210 301 Q HN 0.845 nan 8.270 nan 0.000 0.599 302 T N 1.497 116.063 114.554 0.021 0.000 2.830 302 T HA -0.015 4.334 4.350 -0.002 0.000 0.282 302 T C -0.020 174.705 174.700 0.040 0.000 1.024 302 T CA 0.498 62.614 62.100 0.026 0.000 1.144 302 T CB -0.287 68.596 68.868 0.025 0.000 1.035 302 T HN 0.147 nan 8.240 nan 0.000 0.507 303 L N 4.892 126.137 121.223 0.037 0.000 2.264 303 L HA 0.372 4.711 4.340 -0.002 0.000 0.289 303 L C 0.395 177.293 176.870 0.046 0.000 1.044 303 L CA -0.509 54.362 54.840 0.052 0.000 0.807 303 L CB 0.906 42.989 42.059 0.041 0.000 1.192 303 L HN 0.525 nan 8.230 nan 0.000 0.425 304 D N 3.344 123.782 120.400 0.064 0.000 2.349 304 D HA 0.310 4.949 4.640 -0.002 0.000 0.232 304 D C -0.488 175.811 176.300 -0.002 0.000 1.071 304 D CA -0.215 53.797 54.000 0.020 0.000 0.832 304 D CB 2.572 43.377 40.800 0.008 0.000 1.086 304 D HN 0.066 nan 8.370 nan 0.000 0.504 305 V N 3.611 123.511 119.914 -0.023 0.000 2.439 305 V HA 0.312 4.431 4.120 -0.002 0.000 0.282 305 V C 0.674 176.717 176.094 -0.085 0.000 1.039 305 V CA -0.729 61.553 62.300 -0.031 0.000 0.913 305 V CB 1.353 33.171 31.823 -0.009 0.000 0.983 305 V HN 0.299 nan 8.190 nan 0.000 0.460 306 L N 5.113 126.263 121.223 -0.121 0.000 2.416 306 L HA 0.526 4.865 4.340 -0.002 0.000 0.262 306 L C -2.245 174.573 176.870 -0.088 0.000 1.093 306 L CA -1.951 52.794 54.840 -0.159 0.000 0.801 306 L CB 0.613 42.515 42.059 -0.262 0.000 1.191 306 L HN 0.377 nan 8.230 nan 0.000 0.459 307 P HA 0.082 nan 4.420 nan 0.000 0.267 307 P C -2.432 174.849 177.300 -0.031 0.000 1.200 307 P CA -0.667 62.403 63.100 -0.049 0.000 0.772 307 P CB -0.335 31.336 31.700 -0.049 0.000 0.855 308 P HA 0.105 nan 4.420 nan 0.000 0.269 308 P C -0.963 176.339 177.300 0.003 0.000 1.215 308 P CA 0.109 63.208 63.100 -0.003 0.000 0.780 308 P CB 0.622 32.318 31.700 -0.007 0.000 0.898 309 Q N -0.113 119.699 119.800 0.021 0.000 2.416 309 Q HA 0.544 4.883 4.340 -0.002 0.000 0.281 309 Q C -1.118 174.909 176.000 0.045 0.000 1.067 309 Q CA -1.139 54.680 55.803 0.028 0.000 0.809 309 Q CB 1.819 30.577 28.738 0.032 0.000 1.418 309 Q HN 0.081 nan 8.270 nan 0.000 0.411 310 V N 1.741 121.682 119.914 0.044 0.000 2.509 310 V HA 0.302 4.421 4.120 -0.002 0.000 0.284 310 V C -0.763 175.367 176.094 0.059 0.000 1.047 310 V CA -0.637 61.697 62.300 0.058 0.000 0.952 310 V CB 1.119 32.974 31.823 0.053 0.000 0.988 310 V HN 0.565 nan 8.190 nan 0.000 0.469 311 L N 5.985 127.253 121.223 0.076 0.000 2.276 311 L HA 0.503 4.842 4.340 -0.002 0.000 0.286 311 L C 0.054 176.940 176.870 0.027 0.000 1.024 311 L CA -0.256 54.627 54.840 0.071 0.000 0.826 311 L CB 0.885 43.019 42.059 0.125 0.000 1.211 311 L HN 0.700 nan 8.230 nan 0.000 0.422 312 R N 5.249 125.759 120.500 0.017 0.000 2.202 312 R HA 0.639 4.978 4.340 -0.002 0.000 0.334 312 R C -1.123 175.172 176.300 -0.008 0.000 1.036 312 R CA -0.308 55.788 56.100 -0.006 0.000 0.878 312 R CB 0.412 30.716 30.300 0.006 0.000 1.067 312 R HN 0.780 nan 8.270 nan 0.000 0.457 313 L N 2.998 124.201 121.223 -0.034 0.000 2.343 313 L HA 0.525 4.864 4.340 -0.002 0.000 0.264 313 L C 1.596 178.457 176.870 -0.014 0.000 1.050 313 L CA -1.111 53.721 54.840 -0.013 0.000 0.956 313 L CB 0.549 42.608 42.059 0.001 0.000 1.576 313 L HN 0.544 nan 8.230 nan 0.000 0.521 314 R N -0.038 120.464 120.500 0.002 0.000 2.066 314 R HA -0.009 4.330 4.340 -0.002 0.000 0.232 314 R C 1.278 177.577 176.300 -0.002 0.000 1.131 314 R CA 1.465 57.567 56.100 0.004 0.000 0.955 314 R CB 0.185 30.492 30.300 0.012 0.000 0.851 314 R HN 0.365 nan 8.270 nan 0.000 0.432 315 K N -0.729 119.670 120.400 -0.001 0.000 2.374 315 K HA 0.261 4.580 4.320 -0.002 0.000 0.202 315 K C -0.838 175.756 176.600 -0.010 0.000 1.040 315 K CA 0.058 56.345 56.287 0.000 0.000 1.085 315 K CB 1.843 34.351 32.500 0.012 0.000 0.873 315 K HN 0.037 nan 8.250 nan 0.000 0.539 316 V N 1.679 121.566 119.914 -0.045 0.000 2.950 316 V HA 0.152 4.271 4.120 -0.002 0.000 0.295 316 V C -1.705 174.248 176.094 -0.235 0.000 1.297 316 V CA -0.821 61.418 62.300 -0.102 0.000 0.962 316 V CB 2.531 34.322 31.823 -0.052 0.000 1.081 316 V HN 0.126 nan 8.190 nan 0.000 0.432 317 Q N 4.290 123.932 119.800 -0.262 0.000 2.387 317 Q HA 0.731 5.070 4.340 -0.002 0.000 0.273 317 Q C -1.617 174.182 176.000 -0.335 0.000 1.089 317 Q CA -1.040 54.597 55.803 -0.276 0.000 0.824 317 Q CB 3.013 31.713 28.738 -0.063 0.000 1.367 317 Q HN 0.729 nan 8.270 nan 0.000 0.443 318 H N 0.493 119.615 119.070 0.086 0.000 2.895 318 H HA 0.394 4.948 4.556 -0.002 0.000 0.373 318 H C -1.238 174.133 175.328 0.072 0.000 1.174 318 H CA -0.872 55.228 56.048 0.086 0.000 1.144 318 H CB 1.909 31.726 29.762 0.092 0.000 1.793 318 H HN 0.407 nan 8.280 nan 0.000 0.551 319 L N 1.981 123.328 121.223 0.206 0.000 2.292 319 L HA 0.419 4.758 4.340 -0.002 0.000 0.284 319 L C 0.156 177.095 176.870 0.116 0.000 1.065 319 L CA -0.034 54.878 54.840 0.119 0.000 0.806 319 L CB 0.389 42.492 42.059 0.073 0.000 1.175 319 L HN 0.655 nan 8.230 nan 0.000 0.431 320 R N 4.286 124.843 120.500 0.094 0.000 2.686 320 R HA 0.654 4.993 4.340 -0.002 0.000 0.283 320 R C -1.244 175.094 176.300 0.063 0.000 0.978 320 R CA -0.759 55.394 56.100 0.089 0.000 0.897 320 R CB 1.384 31.751 30.300 0.112 0.000 1.192 320 R HN 0.740 nan 8.270 nan 0.000 0.457 321 R N 2.875 123.411 120.500 0.060 0.000 2.480 321 R HA 0.424 4.762 4.340 -0.002 0.000 0.306 321 R C -0.866 175.476 176.300 0.070 0.000 0.958 321 R CA -0.655 55.471 56.100 0.043 0.000 0.861 321 R CB 1.802 32.118 30.300 0.026 0.000 1.171 321 R HN 0.575 nan 8.270 nan 0.000 0.445 322 C N 3.506 122.844 119.300 0.064 0.000 2.466 322 C HA 0.522 4.981 4.460 -0.002 0.000 0.379 322 C C 0.390 175.452 174.990 0.120 0.000 1.251 322 C CA -0.501 58.603 59.018 0.144 0.000 2.263 322 C CB -0.149 27.726 27.740 0.225 0.000 2.511 322 C HN 0.691 nan 8.230 nan 0.000 0.573 323 I N 2.099 122.835 120.570 0.276 0.000 2.468 323 I HA 0.343 4.512 4.170 -0.002 0.000 0.285 323 I C -0.957 175.460 176.117 0.501 0.000 1.039 323 I CA -0.024 61.427 61.300 0.251 0.000 1.074 323 I CB 0.842 38.940 38.000 0.163 0.000 1.228 323 I HN 0.585 nan 8.210 nan 0.000 0.436 324 W N 4.490 125.814 121.300 0.041 0.000 2.639 324 W HA 0.816 5.475 4.660 -0.002 0.000 0.347 324 W C 0.367 176.904 176.519 0.029 0.000 1.067 324 W CA -0.964 56.406 57.345 0.042 0.000 1.218 324 W CB 1.620 31.105 29.460 0.041 0.000 1.393 324 W HN 0.333 nan 8.180 nan 0.000 0.557 325 T N 0.127 114.822 114.554 0.236 0.000 2.677 325 T HA 0.452 4.801 4.350 -0.002 0.000 0.305 325 T C -1.450 173.297 174.700 0.077 0.000 1.569 325 T CA -0.421 61.757 62.100 0.129 0.000 0.984 325 T CB 1.242 70.164 68.868 0.089 0.000 1.629 325 T HN 0.194 nan 8.240 nan 0.000 0.494 326 S N 1.002 116.730 115.700 0.047 0.000 2.482 326 S HA 0.755 5.224 4.470 -0.002 0.000 0.303 326 S C -0.586 174.014 174.600 0.001 0.000 1.091 326 S CA -0.611 57.602 58.200 0.021 0.000 1.057 326 S CB 0.479 63.691 63.200 0.021 0.000 1.031 326 S HN 0.536 nan 8.310 nan 0.000 0.485 327 L N 3.834 125.047 121.223 -0.017 0.000 2.395 327 L HA 0.363 4.702 4.340 -0.002 0.000 0.269 327 L C 1.289 178.139 176.870 -0.033 0.000 1.133 327 L CA -0.654 54.164 54.840 -0.037 0.000 0.812 327 L CB 0.521 42.544 42.059 -0.060 0.000 1.125 327 L HN 0.623 nan 8.230 nan 0.000 0.452 328 N N 0.831 119.508 118.700 -0.039 0.000 2.188 328 N HA -0.048 4.690 4.740 -0.002 0.000 0.184 328 N C -0.136 175.351 175.510 -0.038 0.000 1.018 328 N CA 1.267 54.296 53.050 -0.034 0.000 0.858 328 N CB 0.096 38.562 38.487 -0.036 0.000 0.989 328 N HN 0.385 nan 8.380 nan 0.000 0.426 329 K N 0.308 120.678 120.400 -0.050 0.000 2.443 329 K HA 0.405 4.724 4.320 -0.002 0.000 0.252 329 K C -1.093 175.472 176.600 -0.058 0.000 0.933 329 K CA -0.608 55.648 56.287 -0.052 0.000 0.792 329 K CB 2.309 34.774 32.500 -0.060 0.000 1.185 329 K HN -0.098 nan 8.250 nan 0.000 0.425 330 A N 3.110 125.902 122.820 -0.046 0.000 2.897 330 A HA 0.038 4.357 4.320 -0.002 0.000 0.287 330 A C -0.268 177.284 177.584 -0.053 0.000 1.748 330 A CA 0.414 52.425 52.037 -0.042 0.000 1.397 330 A CB -0.598 18.386 19.000 -0.027 0.000 1.049 330 A HN 0.492 nan 8.150 nan 0.000 0.592 331 D N 1.419 121.771 120.400 -0.081 0.000 2.686 331 D HA 0.185 4.824 4.640 -0.002 0.000 0.249 331 D C -0.282 175.925 176.300 -0.155 0.000 1.260 331 D CA -0.393 53.546 54.000 -0.102 0.000 0.910 331 D CB 1.330 42.064 40.800 -0.111 0.000 1.323 331 D HN 0.333 nan 8.370 nan 0.000 0.561 332 D N 2.147 122.482 120.400 -0.110 0.000 2.194 332 D HA -0.099 4.540 4.640 -0.002 0.000 0.204 332 D C 2.006 178.156 176.300 -0.251 0.000 0.964 332 D CA 0.674 54.596 54.000 -0.130 0.000 0.846 332 D CB 0.552 41.413 40.800 0.102 0.000 0.962 332 D HN 0.351 nan 8.370 nan 0.000 0.490 333 V N 0.471 120.285 119.914 -0.167 0.000 2.515 333 V HA -0.160 3.958 4.120 -0.002 0.000 0.250 333 V C 2.096 178.086 176.094 -0.173 0.000 1.058 333 V CA 1.020 63.237 62.300 -0.139 0.000 1.064 333 V CB -0.372 31.390 31.823 -0.102 0.000 0.675 333 V HN 0.065 nan 8.190 nan 0.000 0.461 334 I N -0.203 120.235 120.570 -0.220 0.000 2.179 334 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 334 I C 2.791 178.698 176.117 -0.351 0.000 1.088 334 I CA 1.865 63.028 61.300 -0.228 0.000 1.357 334 I CB -0.619 37.267 38.000 -0.190 0.000 1.051 334 I HN 0.399 nan 8.210 nan 0.000 0.409 335 C N 0.469 119.412 119.300 -0.595 0.000 2.388 335 C HA -0.220 4.239 4.460 -0.002 0.000 0.277 335 C C 2.719 177.135 174.990 -0.957 0.000 1.210 335 C CA 0.607 59.030 59.018 -0.992 0.000 1.743 335 C CB -1.128 25.432 27.740 -1.968 0.000 2.047 335 C HN 0.472 nan 8.230 nan 0.000 0.458 336 L N -0.299 120.316 121.223 -1.014 0.000 1.971 336 L HA -0.261 4.078 4.340 -0.002 0.000 0.215 336 L C 2.611 179.272 176.870 -0.347 0.000 1.072 336 L CA 2.194 56.716 54.840 -0.530 0.000 0.758 336 L CB -0.678 41.201 42.059 -0.301 0.000 0.889 336 L HN 0.481 nan 8.230 nan 0.000 0.433 337 H N -1.410 117.484 119.070 -0.292 0.000 2.470 337 H HA -0.101 4.454 4.556 -0.002 0.000 0.289 337 H C 2.295 177.513 175.328 -0.185 0.000 1.033 337 H CA 0.807 56.731 56.048 -0.206 0.000 1.331 337 H CB 0.229 29.887 29.762 -0.173 0.000 1.414 337 H HN 0.294 nan 8.280 nan 0.000 0.545 338 Q N 0.116 119.845 119.800 -0.118 0.000 2.083 338 Q HA -0.009 4.330 4.340 -0.002 0.000 0.198 338 Q C 2.120 178.046 176.000 -0.123 0.000 0.969 338 Q CA 0.973 56.705 55.803 -0.120 0.000 0.838 338 Q CB -0.043 28.615 28.738 -0.134 0.000 0.900 338 Q HN 0.485 nan 8.270 nan 0.000 0.436 339 L N -0.483 120.644 121.223 -0.160 0.000 2.477 339 L HA 0.134 4.473 4.340 -0.002 0.000 0.220 339 L C 1.078 177.905 176.870 -0.070 0.000 1.106 339 L CA 0.103 54.890 54.840 -0.089 0.000 0.851 339 L CB 0.223 42.258 42.059 -0.040 0.000 0.994 339 L HN 0.103 nan 8.230 nan 0.000 0.462 340 Q N 1.317 121.035 119.800 -0.136 0.000 2.353 340 Q HA 0.387 4.726 4.340 -0.002 0.000 0.268 340 Q C -2.499 173.354 176.000 -0.245 0.000 1.045 340 Q CA -2.138 53.569 55.803 -0.160 0.000 0.811 340 Q CB 2.730 31.362 28.738 -0.176 0.000 1.305 340 Q HN -0.159 nan 8.270 nan 0.000 0.447 341 P HA 0.031 nan 4.420 nan 0.000 0.274 341 P C -0.446 176.823 177.300 -0.052 0.000 1.231 341 P CA -0.135 62.859 63.100 -0.176 0.000 0.790 341 P CB 0.831 32.354 31.700 -0.296 0.000 0.951 342 T N -1.758 112.806 114.554 0.016 0.000 2.860 342 T HA 0.286 4.634 4.350 -0.002 0.000 0.299 342 T C 1.536 176.265 174.700 0.047 0.000 1.045 342 T CA 0.022 62.142 62.100 0.034 0.000 1.071 342 T CB 0.351 69.253 68.868 0.057 0.000 0.985 342 T HN 0.418 nan 8.240 nan 0.000 0.537 343 A N 1.708 124.552 122.820 0.039 0.000 2.024 343 A HA 0.182 4.500 4.320 -0.002 0.000 0.220 343 A C 2.558 180.177 177.584 0.058 0.000 1.164 343 A CA 1.579 53.643 52.037 0.044 0.000 0.643 343 A CB -1.374 17.646 19.000 0.033 0.000 0.806 343 A HN 1.293 nan 8.150 nan 0.000 0.451 344 A N -1.466 121.391 122.820 0.060 0.000 2.168 344 A HA 0.248 4.567 4.320 -0.002 0.000 0.215 344 A C 1.861 179.498 177.584 0.088 0.000 1.152 344 A CA 1.498 53.574 52.037 0.065 0.000 0.716 344 A CB -0.223 18.807 19.000 0.049 0.000 0.794 344 A HN 0.625 nan 8.150 nan 0.000 0.465 345 V N -2.485 117.493 119.914 0.107 0.000 3.562 345 V HA 0.354 4.473 4.120 -0.002 0.000 0.270 345 V C 1.950 178.158 176.094 0.189 0.000 1.418 345 V CA 1.170 63.551 62.300 0.135 0.000 1.033 345 V CB 0.595 32.489 31.823 0.118 0.000 0.820 345 V HN 0.510 nan 8.190 nan 0.000 0.441 346 A N -0.729 122.201 122.820 0.183 0.000 1.938 346 A HA 0.732 5.051 4.320 -0.002 0.000 0.207 346 A C 1.353 179.008 177.584 0.119 0.000 1.292 346 A CA 1.262 53.414 52.037 0.191 0.000 0.700 346 A CB 0.026 19.131 19.000 0.174 0.000 0.947 346 A HN 1.284 nan 8.150 nan 0.000 0.476 347 G N -1.985 106.865 108.800 0.083 0.000 2.337 347 G HA2 0.318 4.277 3.960 -0.002 0.000 0.197 347 G HA3 0.318 4.277 3.960 -0.002 0.000 0.197 347 G C -1.690 173.234 174.900 0.040 0.000 1.238 347 G CA -0.161 44.971 45.100 0.053 0.000 1.119 347 G HN 1.006 nan 8.290 nan 0.000 0.514 348 L N 1.513 122.751 121.223 0.025 0.000 2.526 348 L HA 0.619 4.958 4.340 -0.002 0.000 0.263 348 L C -2.134 174.745 176.870 0.014 0.000 0.943 348 L CA -1.629 53.223 54.840 0.019 0.000 0.859 348 L CB 1.972 44.041 42.059 0.016 0.000 1.313 348 L HN 0.533 nan 8.230 nan 0.000 0.406 349 P HA 0.163 nan 4.420 nan 0.000 0.270 349 P C 0.743 178.056 177.300 0.022 0.000 1.223 349 P CA -0.297 62.813 63.100 0.017 0.000 0.785 349 P CB 1.004 32.713 31.700 0.015 0.000 0.923 350 R N 0.762 121.271 120.500 0.015 0.000 2.133 350 R HA -0.210 4.129 4.340 -0.002 0.000 0.245 350 R C 1.467 177.776 176.300 0.015 0.000 1.137 350 R CA 2.377 58.484 56.100 0.012 0.000 0.947 350 R CB -0.709 29.587 30.300 -0.005 0.000 0.865 350 R HN 0.539 nan 8.270 nan 0.000 0.437 351 D N 0.285 120.692 120.400 0.012 0.000 2.078 351 D HA -0.140 4.499 4.640 -0.002 0.000 0.193 351 D C 2.070 178.394 176.300 0.040 0.000 0.990 351 D CA 0.977 54.986 54.000 0.016 0.000 0.827 351 D CB -0.453 40.351 40.800 0.008 0.000 0.975 351 D HN 0.131 nan 8.370 nan 0.000 0.451 352 L N 0.559 121.810 121.223 0.048 0.000 2.042 352 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 352 L C 2.406 179.347 176.870 0.117 0.000 1.076 352 L CA 1.424 56.310 54.840 0.076 0.000 0.749 352 L CB -0.336 41.761 42.059 0.064 0.000 0.893 352 L HN 0.003 nan 8.230 nan 0.000 0.432 353 A N -0.146 122.731 122.820 0.095 0.000 1.873 353 A HA -0.176 4.143 4.320 -0.002 0.000 0.215 353 A C 2.329 180.017 177.584 0.173 0.000 1.186 353 A CA 1.306 53.415 52.037 0.119 0.000 0.616 353 A CB -0.439 18.607 19.000 0.078 0.000 0.823 353 A HN 0.337 nan 8.150 nan 0.000 0.442 354 R N -0.282 120.295 120.500 0.127 0.000 2.105 354 R HA -0.172 4.167 4.340 -0.002 0.000 0.239 354 R C 2.251 178.627 176.300 0.126 0.000 1.135 354 R CA 1.606 57.784 56.100 0.129 0.000 0.967 354 R CB -0.455 29.870 30.300 0.041 0.000 0.861 354 R HN 0.700 nan 8.270 nan 0.000 0.442 355 Q N -0.199 119.667 119.800 0.109 0.000 2.123 355 Q HA -0.106 4.233 4.340 -0.002 0.000 0.199 355 Q C 1.854 177.910 176.000 0.093 0.000 0.966 355 Q CA 1.137 56.983 55.803 0.072 0.000 0.845 355 Q CB -0.151 28.619 28.738 0.054 0.000 0.907 355 Q HN 0.262 nan 8.270 nan 0.000 0.439 356 F N 1.182 121.176 119.950 0.075 0.000 2.102 356 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 356 F C 1.894 177.787 175.800 0.155 0.000 1.105 356 F CA 1.226 59.322 58.000 0.160 0.000 1.239 356 F CB 0.014 39.107 39.000 0.154 0.000 0.991 356 F HN -0.047 nan 8.300 nan 0.000 0.474 357 I N 0.159 120.951 120.570 0.370 0.000 2.142 357 I HA -0.340 3.829 4.170 -0.002 0.000 0.240 357 I C 2.716 178.876 176.117 0.072 0.000 1.078 357 I CA 1.299 62.749 61.300 0.251 0.000 1.343 357 I CB -0.919 37.230 38.000 0.249 0.000 1.046 357 I HN 0.230 nan 8.210 nan 0.000 0.405 358 A N 0.499 123.348 122.820 0.049 0.000 1.908 358 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 358 A C 2.429 179.927 177.584 -0.143 0.000 1.181 358 A CA 1.968 53.988 52.037 -0.028 0.000 0.627 358 A CB -0.688 18.299 19.000 -0.021 0.000 0.818 358 A HN 0.354 nan 8.150 nan 0.000 0.445 359 R N -2.055 118.281 120.500 -0.273 0.000 2.092 359 R HA -0.121 4.218 4.340 -0.002 0.000 0.231 359 R C 1.483 177.416 176.300 -0.611 0.000 1.119 359 R CA 1.920 57.693 56.100 -0.546 0.000 0.970 359 R CB -0.136 29.620 30.300 -0.906 0.000 0.864 359 R HN 0.777 nan 8.270 nan 0.000 0.440 360 H N -1.589 117.315 119.070 -0.277 0.000 3.205 360 H HA 0.247 4.802 4.556 -0.002 0.000 0.252 360 H C -0.348 174.910 175.328 -0.116 0.000 1.015 360 H CA -0.491 55.392 56.048 -0.275 0.000 1.192 360 H CB 0.744 30.149 29.762 -0.594 0.000 1.474 360 H HN 0.051 nan 8.280 nan 0.000 0.484 361 E N 3.537 123.737 120.200 0.001 0.000 2.376 361 E HA -0.003 4.346 4.350 -0.002 0.000 0.266 361 E C -1.520 175.041 176.600 -0.065 0.000 1.009 361 E CA -1.234 55.137 56.400 -0.048 0.000 0.902 361 E CB 0.915 30.485 29.700 -0.217 0.000 0.972 361 E HN 0.360 nan 8.360 nan 0.000 0.439 362 P HA -0.013 nan 4.420 nan 0.000 0.249 362 P C -0.583 176.822 177.300 0.175 0.000 1.241 362 P CA 0.536 63.721 63.100 0.143 0.000 0.781 362 P CB -0.220 31.662 31.700 0.304 0.000 1.088 363 F N -3.316 116.670 119.950 0.060 0.000 2.654 363 F HA 0.533 5.058 4.527 -0.002 0.000 0.308 363 F C -0.690 175.142 175.800 0.053 0.000 1.108 363 F CA -1.312 56.692 58.000 0.007 0.000 0.957 363 F CB 0.207 39.221 39.000 0.023 0.000 1.309 363 F HN -0.470 nan 8.300 nan 0.000 0.446 364 T N 1.645 116.242 114.554 0.072 0.000 2.870 364 T HA 0.259 4.608 4.350 -0.002 0.000 0.300 364 T C 1.115 175.929 174.700 0.189 0.000 0.989 364 T CA -0.580 61.529 62.100 0.017 0.000 1.139 364 T CB 1.096 69.979 68.868 0.025 0.000 0.920 364 T HN 0.710 nan 8.240 nan 0.000 0.537 365 R N 1.364 121.888 120.500 0.040 0.000 2.193 365 R HA -0.101 4.238 4.340 -0.002 0.000 0.229 365 R C 1.537 177.855 176.300 0.029 0.000 1.110 365 R CA 1.022 57.205 56.100 0.137 0.000 0.988 365 R CB -0.258 29.912 30.300 -0.216 0.000 0.871 365 R HN 0.959 nan 8.270 nan 0.000 0.458 366 E N -0.573 119.591 120.200 -0.059 0.000 3.425 366 E HA -0.334 4.015 4.350 -0.002 0.000 0.407 366 E C 0.483 176.868 176.600 -0.359 0.000 1.572 366 E CA 2.143 58.355 56.400 -0.313 0.000 1.556 366 E CB -1.189 28.346 29.700 -0.276 0.000 1.586 366 E HN 0.419 nan 8.360 nan 0.000 0.451 367 W N -0.455 120.675 121.300 -0.284 0.000 2.678 367 W HA 0.091 4.751 4.660 -0.001 0.000 0.256 367 W C 0.820 177.100 176.519 -0.398 0.000 1.280 367 W CA -0.062 56.970 57.345 -0.522 0.000 1.345 367 W CB -0.178 28.535 29.460 -1.244 0.000 1.118 367 W HN 0.318 nan 8.180 nan 0.000 0.629 368 Y N 1.993 122.130 120.300 -0.271 0.000 2.721 368 Y HA 0.203 4.752 4.550 -0.002 0.000 0.329 368 Y C 1.015 176.939 175.900 0.041 0.000 1.211 368 Y CA 0.012 58.027 58.100 -0.141 0.000 1.512 368 Y CB 0.365 38.294 38.460 -0.885 0.000 1.249 368 Y HN 0.179 nan 8.280 nan 0.000 0.549 369 A N 3.286 125.876 122.820 -0.383 0.000 2.952 369 A HA -0.211 4.108 4.320 -0.002 0.000 0.252 369 A C 1.139 178.786 177.584 0.106 0.000 1.323 369 A CA 1.201 53.035 52.037 -0.339 0.000 0.957 369 A CB -2.214 16.277 19.000 -0.848 0.000 1.130 369 A HN 1.485 nan 8.150 nan 0.000 0.799 370 G N -0.793 108.090 108.800 0.137 0.000 2.873 370 G HA2 0.689 4.648 3.960 -0.002 0.000 0.170 370 G HA3 0.689 4.648 3.960 -0.002 0.000 0.170 370 G C 0.355 175.311 174.900 0.094 0.000 1.608 370 G CA 0.873 46.051 45.100 0.130 0.000 1.084 370 G HN 2.033 nan 8.290 nan 0.000 0.563 371 S N -2.582 113.176 115.700 0.096 0.000 2.607 371 S HA 0.786 5.254 4.470 -0.002 0.000 0.273 371 S C -0.813 173.879 174.600 0.153 0.000 1.148 371 S CA -0.132 58.112 58.200 0.073 0.000 0.833 371 S CB 1.814 65.051 63.200 0.062 0.000 1.130 371 S HN 1.812 nan 8.310 nan 0.000 0.470 372 A N -0.177 122.716 122.820 0.121 0.000 2.486 372 A HA 1.045 5.364 4.320 -0.002 0.000 0.300 372 A C 0.218 177.743 177.584 -0.098 0.000 1.048 372 A CA -0.178 51.937 52.037 0.129 0.000 0.696 372 A CB 1.063 20.017 19.000 -0.076 0.000 1.278 372 A HN 2.410 nan 8.150 nan 0.000 0.405 373 G N -0.150 108.316 108.800 -0.556 0.000 2.439 373 G HA2 0.544 4.503 3.960 -0.002 0.000 0.186 373 G HA3 0.544 4.503 3.960 -0.002 0.000 0.186 373 G C -1.141 172.774 174.900 -1.642 0.000 1.260 373 G CA 0.476 44.641 45.100 -1.560 0.000 1.020 373 G HN 2.294 nan 8.290 nan 0.000 0.470 374 Y N -0.686 118.298 120.300 -2.192 0.000 2.625 374 Y HA 0.845 5.395 4.550 -0.001 0.000 0.338 374 Y C -0.851 174.462 175.900 -0.979 0.000 1.123 374 Y CA -1.300 55.828 58.100 -1.620 0.000 1.046 374 Y CB 1.432 38.483 38.460 -2.348 0.000 1.299 374 Y HN 1.160 nan 8.280 nan 0.000 0.464 375 L N 1.154 122.108 121.223 -0.448 0.000 2.409 375 L HA 1.031 5.370 4.340 -0.002 0.000 0.262 375 L C -0.863 175.935 176.870 -0.119 0.000 0.992 375 L CA -0.823 53.885 54.840 -0.220 0.000 0.817 375 L CB 2.434 44.498 42.059 0.008 0.000 1.350 375 L HN 0.956 nan 8.230 nan 0.000 0.411 376 S N 1.276 116.945 115.700 -0.052 0.000 2.685 376 S HA 0.573 5.042 4.470 -0.002 0.000 0.282 376 S C 0.443 175.036 174.600 -0.012 0.000 1.159 376 S CA -0.880 57.306 58.200 -0.023 0.000 0.833 376 S CB 1.534 64.737 63.200 0.005 0.000 1.151 376 S HN 0.571 nan 8.310 nan 0.000 0.485 377 L N 1.550 122.769 121.223 -0.006 0.000 2.017 377 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 377 L C 2.972 179.842 176.870 -0.001 0.000 1.073 377 L CA 2.454 57.289 54.840 -0.008 0.000 0.745 377 L CB -1.844 40.209 42.059 -0.010 0.000 0.894 377 L HN 1.005 nan 8.230 nan 0.000 0.432 378 Q N 0.312 120.116 119.800 0.007 0.000 2.172 378 Q HA -0.104 4.234 4.340 -0.002 0.000 0.200 378 Q C 0.368 176.377 176.000 0.015 0.000 0.964 378 Q CA 0.722 56.531 55.803 0.011 0.000 0.855 378 Q CB 0.072 28.818 28.738 0.014 0.000 0.918 378 Q HN 0.678 nan 8.270 nan 0.000 0.444 379 Q N -0.441 119.370 119.800 0.019 0.000 2.702 379 Q HA 0.527 4.866 4.340 -0.002 0.000 0.289 379 Q C -1.589 174.346 176.000 -0.108 0.000 0.923 379 Q CA -0.633 55.169 55.803 -0.001 0.000 0.787 379 Q CB 1.560 30.320 28.738 0.037 0.000 1.476 379 Q HN 0.185 nan 8.270 nan 0.000 0.402 380 S N -0.366 115.170 115.700 -0.273 0.000 2.550 380 S HA 0.729 5.198 4.470 -0.002 0.000 0.270 380 S C -1.422 172.635 174.600 -0.904 0.000 1.145 380 S CA -0.699 57.080 58.200 -0.701 0.000 0.852 380 S CB 2.352 65.439 63.200 -0.187 0.000 1.119 380 S HN 0.814 nan 8.310 nan 0.000 0.465 381 E N 0.680 120.013 120.200 -1.445 0.000 2.311 381 E HA 0.601 4.950 4.350 -0.002 0.000 0.281 381 E C -2.072 173.813 176.600 -1.192 0.000 0.905 381 E CA -0.586 55.225 56.400 -0.982 0.000 0.778 381 E CB 1.246 30.718 29.700 -0.380 0.000 1.240 381 E HN 0.577 nan 8.360 nan 0.000 0.410 382 F N 2.919 122.266 119.950 -1.004 0.000 2.532 382 F HA 0.478 5.004 4.527 -0.001 0.000 0.321 382 F C 0.266 175.758 175.800 -0.514 0.000 1.089 382 F CA -0.645 56.914 58.000 -0.735 0.000 0.926 382 F CB 1.361 39.803 39.000 -0.930 0.000 1.168 382 F HN 0.612 nan 8.300 nan 0.000 0.459 383 C N 0.789 119.879 119.300 -0.351 0.000 2.345 383 C HA 0.896 5.355 4.460 -0.002 0.000 0.370 383 C C -0.114 174.765 174.990 -0.185 0.000 1.209 383 C CA -0.990 57.724 59.018 -0.506 0.000 2.133 383 C CB 0.866 28.006 27.740 -1.000 0.000 2.293 383 C HN 0.569 nan 8.230 nan 0.000 0.544 384 V N 2.441 122.317 119.914 -0.062 0.000 2.546 384 V HA 0.249 4.368 4.120 -0.002 0.000 0.284 384 V C 0.777 176.894 176.094 0.039 0.000 1.050 384 V CA 0.285 62.599 62.300 0.023 0.000 0.981 384 V CB 1.555 33.426 31.823 0.080 0.000 0.990 384 V HN 1.005 nan 8.190 nan 0.000 0.474 385 S N 5.416 121.155 115.700 0.065 0.000 3.456 385 S HA 0.239 4.708 4.470 -0.002 0.000 0.229 385 S C -0.050 174.870 174.600 0.534 0.000 1.416 385 S CA -0.328 58.000 58.200 0.212 0.000 1.197 385 S CB -0.842 62.587 63.200 0.382 0.000 1.201 385 S HN 0.347 nan 8.310 nan 0.000 0.479 386 L N 1.600 123.112 121.223 0.483 0.000 2.416 386 L HA 0.511 4.850 4.340 -0.002 0.000 0.262 386 L C 0.923 178.086 176.870 0.490 0.000 1.093 386 L CA -0.071 55.070 54.840 0.501 0.000 0.801 386 L CB 0.019 42.286 42.059 0.347 0.000 1.191 386 L HN 0.298 nan 8.230 nan 0.000 0.459 387 R N -0.736 120.000 120.500 0.392 0.000 3.267 387 R HA -0.145 4.194 4.340 -0.002 0.000 0.254 387 R C -0.418 175.989 176.300 0.178 0.000 0.993 387 R CA 0.726 56.971 56.100 0.241 0.000 0.670 387 R CB -2.745 27.672 30.300 0.194 0.000 1.125 387 R HN 0.761 nan 8.270 nan 0.000 0.434 388 S N -1.620 114.239 115.700 0.265 0.000 2.667 388 S HA 0.958 5.427 4.470 -0.002 0.000 0.292 388 S C -0.484 174.275 174.600 0.265 0.000 1.126 388 S CA -0.352 57.945 58.200 0.161 0.000 0.881 388 S CB 3.159 66.556 63.200 0.328 0.000 1.132 388 S HN 0.739 nan 8.310 nan 0.000 0.492 389 A N 0.845 123.734 122.820 0.116 0.000 2.520 389 A HA 0.794 5.113 4.320 -0.002 0.000 0.298 389 A C -1.217 176.619 177.584 0.420 0.000 1.051 389 A CA -0.740 51.449 52.037 0.254 0.000 0.690 389 A CB 1.669 20.705 19.000 0.061 0.000 1.281 389 A HN 0.553 nan 8.150 nan 0.000 0.402 390 K N 2.143 122.910 120.400 0.611 0.000 2.235 390 K HA 0.623 4.942 4.320 -0.002 0.000 0.266 390 K C -1.393 175.413 176.600 0.343 0.000 0.980 390 K CA -0.397 56.281 56.287 0.653 0.000 0.849 390 K CB 0.607 33.536 32.500 0.715 0.000 1.098 390 K HN 0.656 nan 8.250 nan 0.000 0.445 391 I N 2.483 123.246 120.570 0.322 0.000 2.355 391 I HA 0.191 4.360 4.170 -0.002 0.000 0.288 391 I C -0.286 175.945 176.117 0.189 0.000 0.999 391 I CA -0.432 60.987 61.300 0.198 0.000 1.163 391 I CB 1.801 39.893 38.000 0.153 0.000 1.316 391 I HN 0.324 nan 8.210 nan 0.000 0.454 392 S N 4.485 120.261 115.700 0.126 0.000 2.718 392 S HA 0.593 5.061 4.470 -0.002 0.000 0.294 392 S C 0.667 175.304 174.600 0.063 0.000 1.157 392 S CA -0.042 58.218 58.200 0.100 0.000 1.121 392 S CB 1.536 64.791 63.200 0.092 0.000 1.015 392 S HN 1.097 nan 8.310 nan 0.000 0.479 393 G N 4.633 113.467 108.800 0.058 0.000 2.698 393 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.337 393 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.337 393 G C 0.627 175.556 174.900 0.049 0.000 1.196 393 G CA 1.072 46.200 45.100 0.045 0.000 0.965 393 G HN 0.601 nan 8.290 nan 0.000 0.550 394 N N 0.122 118.858 118.700 0.061 0.000 2.299 394 N HA 0.340 5.079 4.740 -0.002 0.000 0.187 394 N C 0.247 175.835 175.510 0.130 0.000 1.099 394 N CA 0.685 53.799 53.050 0.107 0.000 0.867 394 N CB 0.765 39.326 38.487 0.124 0.000 0.974 394 N HN 0.446 nan 8.380 nan 0.000 0.477 395 V N 1.138 121.066 119.914 0.025 0.000 2.439 395 V HA 0.375 4.494 4.120 -0.002 0.000 0.282 395 V C -0.000 176.110 176.094 0.028 0.000 1.039 395 V CA -0.773 61.485 62.300 -0.070 0.000 0.913 395 V CB 1.963 33.625 31.823 -0.269 0.000 0.983 395 V HN -0.234 nan 8.190 nan 0.000 0.460 396 V N 5.476 125.435 119.914 0.074 0.000 2.448 396 V HA 0.517 4.636 4.120 -0.002 0.000 0.295 396 V C 0.048 176.128 176.094 -0.025 0.000 1.025 396 V CA -0.724 61.616 62.300 0.067 0.000 0.859 396 V CB 1.678 33.586 31.823 0.141 0.000 0.988 396 V HN 0.877 nan 8.190 nan 0.000 0.431 397 R N 5.183 125.648 120.500 -0.058 0.000 2.288 397 R HA 0.637 4.976 4.340 -0.002 0.000 0.326 397 R C -1.336 174.750 176.300 -0.358 0.000 0.959 397 R CA -0.539 55.419 56.100 -0.236 0.000 0.834 397 R CB 0.787 30.930 30.300 -0.262 0.000 1.157 397 R HN 0.705 nan 8.270 nan 0.000 0.470 398 L N 4.856 125.854 121.223 -0.376 0.000 2.334 398 L HA 0.451 4.790 4.340 -0.002 0.000 0.277 398 L C -0.864 175.711 176.870 -0.491 0.000 1.075 398 L CA -0.840 53.816 54.840 -0.307 0.000 0.804 398 L CB 0.967 42.912 42.059 -0.189 0.000 1.174 398 L HN 0.561 nan 8.230 nan 0.000 0.438 399 Y N 1.172 121.348 120.300 -0.207 0.000 2.446 399 Y HA 0.773 5.322 4.550 -0.002 0.000 0.345 399 Y C 0.058 175.689 175.900 -0.448 0.000 0.984 399 Y CA -0.843 56.976 58.100 -0.468 0.000 1.058 399 Y CB 2.194 40.115 38.460 -0.899 0.000 1.220 399 Y HN 0.604 nan 8.280 nan 0.000 0.455 400 A N 1.235 123.914 122.820 -0.234 0.000 2.540 400 A HA 0.790 5.109 4.320 -0.002 0.000 0.297 400 A C -0.881 176.745 177.584 0.070 0.000 1.056 400 A CA -0.250 51.757 52.037 -0.050 0.000 0.700 400 A CB 1.092 20.052 19.000 -0.066 0.000 1.280 400 A HN 0.981 nan 8.150 nan 0.000 0.398 401 G N -0.206 108.741 108.800 0.245 0.000 2.519 401 G HA2 0.861 4.820 3.960 -0.002 0.000 0.307 401 G HA3 0.861 4.820 3.960 -0.002 0.000 0.307 401 G C -0.577 174.486 174.900 0.272 0.000 1.266 401 G CA 0.004 45.292 45.100 0.314 0.000 0.970 401 G HN 1.882 nan 8.290 nan 0.000 0.481 402 A N -0.071 122.942 122.820 0.322 0.000 2.371 402 A HA 0.782 5.101 4.320 -0.002 0.000 0.311 402 A C 0.258 177.969 177.584 0.212 0.000 1.068 402 A CA -0.182 52.023 52.037 0.279 0.000 0.744 402 A CB 1.729 20.948 19.000 0.366 0.000 1.239 402 A HN 1.563 nan 8.150 nan 0.000 0.435 403 G N 2.880 111.772 108.800 0.153 0.000 2.770 403 G HA2 0.464 4.423 3.960 -0.002 0.000 0.307 403 G HA3 0.464 4.423 3.960 -0.002 0.000 0.307 403 G C 0.177 175.112 174.900 0.058 0.000 0.863 403 G CA -0.319 44.838 45.100 0.094 0.000 1.595 403 G HN 0.573 nan 8.290 nan 0.000 0.496 404 I N 1.893 122.471 120.570 0.013 0.000 2.826 404 I HA -0.049 4.120 4.170 -0.002 0.000 0.295 404 I C 0.938 177.023 176.117 -0.053 0.000 1.213 404 I CA 0.386 61.659 61.300 -0.045 0.000 1.436 404 I CB 1.086 39.000 38.000 -0.144 0.000 1.348 404 I HN 0.180 nan 8.210 nan 0.000 0.570 405 V N 6.240 126.133 119.914 -0.034 0.000 3.392 405 V HA 0.085 4.204 4.120 -0.002 0.000 0.285 405 V C 0.936 177.015 176.094 -0.025 0.000 1.582 405 V CA 0.918 63.203 62.300 -0.024 0.000 1.034 405 V CB 0.169 31.995 31.823 0.005 0.000 0.846 405 V HN 1.072 nan 8.190 nan 0.000 0.431 406 R N -1.364 119.118 120.500 -0.029 0.000 1.462 406 R HA -0.061 4.278 4.340 -0.002 0.000 0.050 406 R C 1.635 177.928 176.300 -0.012 0.000 0.868 406 R CA 0.996 57.083 56.100 -0.023 0.000 3.009 406 R CB -1.219 29.075 30.300 -0.011 0.000 0.602 406 R HN 0.170 nan 8.270 nan 0.000 0.637 407 G N 0.757 109.560 108.800 0.004 0.000 2.623 407 G HA2 0.112 4.071 3.960 -0.002 0.000 0.214 407 G HA3 0.112 4.071 3.960 -0.002 0.000 0.214 407 G C 0.927 175.837 174.900 0.017 0.000 1.138 407 G CA 0.706 45.813 45.100 0.012 0.000 0.794 407 G HN 0.381 nan 8.290 nan 0.000 0.535 408 S N 0.359 116.069 115.700 0.017 0.000 2.225 408 S HA -0.318 4.151 4.470 -0.002 0.000 0.410 408 S C 0.896 175.525 174.600 0.047 0.000 1.068 408 S CA 2.343 60.562 58.200 0.031 0.000 2.275 408 S CB -0.445 62.759 63.200 0.006 0.000 1.740 408 S HN 0.881 nan 8.310 nan 0.000 0.508 409 D N -0.385 120.031 120.400 0.027 0.000 3.716 409 D HA -0.062 4.577 4.640 -0.002 0.000 0.220 409 D C -1.579 174.782 176.300 0.101 0.000 1.213 409 D CA 0.474 54.504 54.000 0.049 0.000 0.781 409 D CB -0.601 40.236 40.800 0.062 0.000 0.506 409 D HN 0.094 nan 8.370 nan 0.000 0.222 410 P HA -0.340 nan 4.420 nan 0.000 0.220 410 P C 1.196 178.742 177.300 0.410 0.000 0.849 410 P CA 2.317 65.537 63.100 0.199 0.000 1.048 410 P CB 0.037 31.819 31.700 0.136 0.000 0.727 411 E N -0.359 119.985 120.200 0.241 0.000 2.110 411 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 411 E C 2.348 179.088 176.600 0.234 0.000 0.988 411 E CA 1.713 58.220 56.400 0.177 0.000 0.804 411 E CB -0.903 28.817 29.700 0.033 0.000 0.745 411 E HN 0.382 nan 8.360 nan 0.000 0.458 412 Q N -0.259 119.662 119.800 0.201 0.000 2.050 412 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 412 Q C 1.822 177.974 176.000 0.252 0.000 0.980 412 Q CA 1.620 57.536 55.803 0.188 0.000 0.840 412 Q CB -0.008 28.812 28.738 0.136 0.000 0.898 412 Q HN 0.225 nan 8.270 nan 0.000 0.424 413 E N 0.008 120.405 120.200 0.328 0.000 2.110 413 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 413 E C 1.583 178.440 176.600 0.428 0.000 0.988 413 E CA 0.721 57.353 56.400 0.387 0.000 0.804 413 E CB -0.561 29.400 29.700 0.435 0.000 0.745 413 E HN 0.576 nan 8.360 nan 0.000 0.458 414 W N 2.175 123.648 121.300 0.290 0.000 2.335 414 W HA -0.229 4.431 4.660 -0.001 0.000 0.311 414 W C 1.651 178.133 176.519 -0.062 0.000 1.213 414 W CA 1.508 58.809 57.345 -0.073 0.000 1.274 414 W CB -0.136 29.229 29.460 -0.158 0.000 1.148 414 W HN 0.077 nan 8.180 nan 0.000 0.498 415 Q N 0.432 120.441 119.800 0.349 0.000 2.061 415 Q HA -0.229 4.109 4.340 -0.002 0.000 0.204 415 Q C 2.097 178.160 176.000 0.105 0.000 0.984 415 Q CA 1.932 57.863 55.803 0.214 0.000 0.846 415 Q CB -0.991 27.852 28.738 0.176 0.000 0.902 415 Q HN 0.515 nan 8.270 nan 0.000 0.421 416 E N 0.511 120.785 120.200 0.124 0.000 2.058 416 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 416 E C 2.111 178.743 176.600 0.053 0.000 0.997 416 E CA 1.479 57.942 56.400 0.105 0.000 0.801 416 E CB -0.189 29.601 29.700 0.150 0.000 0.746 416 E HN 0.523 nan 8.360 nan 0.000 0.450 417 I N -0.997 119.565 120.570 -0.014 0.000 2.286 417 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 417 I C 1.591 177.606 176.117 -0.171 0.000 1.115 417 I CA 1.570 62.800 61.300 -0.116 0.000 1.392 417 I CB -0.412 37.431 38.000 -0.262 0.000 1.065 417 I HN -0.125 nan 8.210 nan 0.000 0.418 418 D N 2.147 122.420 120.400 -0.211 0.000 2.116 418 D HA -0.194 4.445 4.640 -0.002 0.000 0.193 418 D C 1.969 178.243 176.300 -0.044 0.000 0.998 418 D CA 1.560 55.481 54.000 -0.132 0.000 0.836 418 D CB -0.430 40.334 40.800 -0.059 0.000 0.951 418 D HN 0.454 nan 8.370 nan 0.000 0.449 419 N N 0.279 118.976 118.700 -0.004 0.000 2.244 419 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 419 N C 1.591 177.124 175.510 0.037 0.000 1.016 419 N CA 0.662 53.726 53.050 0.022 0.000 0.866 419 N CB -0.032 38.481 38.487 0.043 0.000 0.980 419 N HN 0.257 nan 8.380 nan 0.000 0.430 420 K N 0.551 120.979 120.400 0.047 0.000 2.076 420 K HA 0.150 4.469 4.320 -0.002 0.000 0.204 420 K C 1.909 178.543 176.600 0.056 0.000 1.051 420 K CA 0.953 57.292 56.287 0.086 0.000 0.949 420 K CB -0.068 32.506 32.500 0.123 0.000 0.726 420 K HN 0.080 nan 8.250 nan 0.000 0.443 421 A N 1.229 124.050 122.820 0.001 0.000 2.125 421 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 421 A C 2.200 179.774 177.584 -0.016 0.000 1.156 421 A CA 1.585 53.607 52.037 -0.026 0.000 0.671 421 A CB -0.564 18.380 19.000 -0.093 0.000 0.794 421 A HN 0.332 nan 8.150 nan 0.000 0.459 422 A N -0.271 122.547 122.820 -0.003 0.000 1.898 422 A HA 0.139 4.458 4.320 -0.002 0.000 0.216 422 A C 2.385 179.970 177.584 0.002 0.000 1.181 422 A CA 1.675 53.710 52.037 -0.003 0.000 0.620 422 A CB -1.347 17.656 19.000 0.005 0.000 0.819 422 A HN 0.764 nan 8.150 nan 0.000 0.442 423 G N -0.865 107.944 108.800 0.016 0.000 2.485 423 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.221 423 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.221 423 G C 1.261 176.162 174.900 0.001 0.000 1.115 423 G CA 1.378 46.488 45.100 0.017 0.000 0.751 423 G HN 0.373 nan 8.290 nan 0.000 0.567 424 L N -1.007 120.214 121.223 -0.005 0.000 2.388 424 L HA 0.392 4.731 4.340 -0.002 0.000 0.209 424 L C 2.557 179.412 176.870 -0.024 0.000 1.061 424 L CA 0.539 55.365 54.840 -0.023 0.000 0.834 424 L CB -0.620 41.424 42.059 -0.024 0.000 1.029 424 L HN 0.103 nan 8.230 nan 0.000 0.473 425 R N -0.221 120.267 120.500 -0.019 0.000 2.096 425 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 425 R C 1.896 178.193 176.300 -0.004 0.000 1.127 425 R CA 1.870 57.962 56.100 -0.014 0.000 0.968 425 R CB -0.095 30.189 30.300 -0.026 0.000 0.861 425 R HN 0.528 nan 8.270 nan 0.000 0.440 426 T N -1.592 112.956 114.554 -0.010 0.000 3.098 426 T HA -0.032 4.317 4.350 -0.002 0.000 0.266 426 T C 1.651 176.341 174.700 -0.018 0.000 1.145 426 T CA 0.666 62.761 62.100 -0.010 0.000 1.092 426 T CB -0.125 68.737 68.868 -0.011 0.000 0.908 426 T HN 0.212 nan 8.240 nan 0.000 0.526 427 L N -0.715 120.491 121.223 -0.028 0.000 2.529 427 L HA 0.408 4.747 4.340 -0.002 0.000 0.223 427 L C 2.034 178.879 176.870 -0.042 0.000 1.113 427 L CA 0.360 55.169 54.840 -0.051 0.000 0.861 427 L CB -0.197 41.814 42.059 -0.080 0.000 1.012 427 L HN 0.225 nan 8.230 nan 0.000 0.461 428 L N -1.740 119.484 121.223 0.002 0.000 2.781 428 L HA 0.290 4.629 4.340 -0.002 0.000 0.245 428 L C 0.592 177.547 176.870 0.142 0.000 1.118 428 L CA 0.118 54.994 54.840 0.060 0.000 0.918 428 L CB 0.588 42.720 42.059 0.123 0.000 1.246 428 L HN 0.241 nan 8.230 nan 0.000 0.526 429 Q N 0.000 119.845 119.800 0.076 0.000 2.315 429 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 429 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 429 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 429 Q HN 0.000 nan 8.270 nan 0.000 0.481