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 2ia4_1_A DATA FIRST_RESID 3 DATA SEQUENCE APAAGSTLDK IAKNGVIVVG HRESSVPFSY YDNQQKVVGY SQDYSNAIVE DATA SEQUENCE AVKKKLNKPD LQVKLIPITS QNRIPLLQNG TFDFEcGSTT NNVERQKQAA DATA SEQUENCE FSDTIFVVGT RLLTKKGGDI KDFADLKGKA VVVTSGTTSE VLLNKLNEEQ DATA SEQUENCE KXNXRIISAK DHGDSFRTLE SGRAVAFXXD DALLAGERAK AKKPDNWDIV DATA SEQUENCE GKPQSQEAYG cXLRKDDPQF KKLXDDTIAQ VQTSGEAEKW FDKWFKNPIP DATA SEQUENCE PKNLNXNFEL SDEXKALFKE PNDKALN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.591 177.584 0.012 0.000 1.274 3 A CA 0.000 52.044 52.037 0.012 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 P HA 0.403 nan 4.420 nan 0.000 0.261 4 P C 0.220 177.520 177.300 0.001 0.000 1.183 4 P CA 0.653 63.758 63.100 0.009 0.000 0.761 4 P CB 0.710 32.413 31.700 0.005 0.000 0.785 5 A N 3.499 126.319 122.820 0.000 0.000 2.351 5 A HA 0.566 4.887 4.320 0.001 0.000 0.257 5 A C 0.481 178.058 177.584 -0.013 0.000 1.087 5 A CA -0.223 51.812 52.037 -0.004 0.000 0.798 5 A CB 0.151 19.150 19.000 -0.001 0.000 1.033 5 A HN 0.640 nan 8.150 nan 0.000 0.488 6 A N 0.354 123.166 122.820 -0.014 0.000 2.511 6 A HA 0.480 4.801 4.320 0.001 0.000 0.242 6 A C 1.528 179.097 177.584 -0.024 0.000 1.069 6 A CA 0.772 52.798 52.037 -0.019 0.000 0.763 6 A CB -0.740 18.250 19.000 -0.016 0.000 1.001 6 A HN 2.745 nan 8.150 nan 0.000 0.498 7 G N 1.151 109.931 108.800 -0.034 0.000 2.176 7 G HA2 -0.145 3.815 3.960 0.001 0.000 0.253 7 G HA3 -0.145 3.815 3.960 0.001 0.000 0.253 7 G C 0.494 175.364 174.900 -0.050 0.000 0.979 7 G CA 0.852 45.928 45.100 -0.040 0.000 0.641 7 G HN 2.138 nan 8.290 nan 0.000 0.530 8 S N -1.070 114.598 115.700 -0.052 0.000 2.687 8 S HA 0.698 5.169 4.470 0.001 0.000 0.283 8 S C 1.308 175.833 174.600 -0.125 0.000 1.170 8 S CA 0.684 58.846 58.200 -0.064 0.000 1.008 8 S CB 1.825 65.006 63.200 -0.032 0.000 1.026 8 S HN 0.336 nan 8.310 nan 0.000 0.541 9 T N 1.526 115.955 114.554 -0.208 0.000 2.777 9 T HA -0.014 4.337 4.350 0.001 0.000 0.266 9 T C 1.668 176.145 174.700 -0.370 0.000 1.040 9 T CA 1.307 63.162 62.100 -0.408 0.000 1.141 9 T CB -0.587 67.741 68.868 -0.901 0.000 0.868 9 T HN 0.507 nan 8.240 nan 0.000 0.444 10 L N 0.816 121.888 121.223 -0.251 0.000 2.131 10 L HA -0.101 4.239 4.340 0.001 0.000 0.210 10 L C 2.486 179.311 176.870 -0.074 0.000 1.092 10 L CA 1.225 55.997 54.840 -0.112 0.000 0.759 10 L CB -0.466 41.599 42.059 0.010 0.000 0.903 10 L HN 0.248 nan 8.230 nan 0.000 0.435 11 D N 0.302 120.658 120.400 -0.073 0.000 2.103 11 D HA -0.222 4.418 4.640 0.001 0.000 0.199 11 D C 2.208 178.473 176.300 -0.059 0.000 0.978 11 D CA 1.202 55.172 54.000 -0.050 0.000 0.829 11 D CB 0.138 40.913 40.800 -0.043 0.000 0.981 11 D HN 0.064 nan 8.370 nan 0.000 0.464 12 K N 0.030 120.378 120.400 -0.087 0.000 2.032 12 K HA -0.127 4.193 4.320 0.001 0.000 0.209 12 K C 2.229 178.788 176.600 -0.067 0.000 1.048 12 K CA 1.268 57.506 56.287 -0.082 0.000 0.927 12 K CB -0.216 32.218 32.500 -0.111 0.000 0.712 12 K HN 0.217 nan 8.250 nan 0.000 0.441 13 I N 0.972 121.492 120.570 -0.083 0.000 2.179 13 I HA -0.262 3.909 4.170 0.001 0.000 0.242 13 I C 2.535 178.641 176.117 -0.018 0.000 1.088 13 I CA 1.225 62.498 61.300 -0.044 0.000 1.357 13 I CB -0.397 37.578 38.000 -0.042 0.000 1.051 13 I HN 0.293 nan 8.210 nan 0.000 0.409 14 A N 0.809 123.617 122.820 -0.020 0.000 1.877 14 A HA -0.226 4.095 4.320 0.001 0.000 0.216 14 A C 2.309 179.889 177.584 -0.008 0.000 1.186 14 A CA 1.696 53.729 52.037 -0.006 0.000 0.620 14 A CB -0.455 18.541 19.000 -0.005 0.000 0.822 14 A HN 0.322 nan 8.150 nan 0.000 0.443 15 K N -0.462 119.928 120.400 -0.016 0.000 2.148 15 K HA -0.028 4.292 4.320 0.001 0.000 0.204 15 K C 1.401 177.994 176.600 -0.012 0.000 1.050 15 K CA 1.141 57.419 56.287 -0.014 0.000 0.942 15 K CB -0.110 32.379 32.500 -0.019 0.000 0.724 15 K HN 0.426 nan 8.250 nan 0.000 0.446 16 N N -0.167 118.525 118.700 -0.013 0.000 2.392 16 N HA -0.029 4.711 4.740 0.001 0.000 0.177 16 N C 0.714 176.224 175.510 -0.000 0.000 1.066 16 N CA 0.875 53.919 53.050 -0.008 0.000 0.895 16 N CB 0.900 39.380 38.487 -0.012 0.000 0.988 16 N HN 0.300 nan 8.380 nan 0.000 0.457 17 G N 1.306 110.108 108.800 0.003 0.000 2.198 17 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 17 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 17 G C -0.299 174.611 174.900 0.017 0.000 1.025 17 G CA 0.754 45.860 45.100 0.010 0.000 0.769 17 G HN 0.362 nan 8.290 nan 0.000 0.507 18 V N -0.584 119.342 119.914 0.019 0.000 3.098 18 V HA 0.729 4.850 4.120 0.001 0.000 0.294 18 V C -0.999 175.120 176.094 0.042 0.000 1.351 18 V CA -0.614 61.705 62.300 0.032 0.000 0.999 18 V CB 2.071 33.910 31.823 0.026 0.000 1.104 18 V HN 0.867 nan 8.190 nan 0.000 0.438 19 I N 5.622 126.234 120.570 0.070 0.000 2.378 19 I HA 0.682 4.853 4.170 0.001 0.000 0.291 19 I C -1.001 175.179 176.117 0.106 0.000 0.992 19 I CA -0.609 60.756 61.300 0.109 0.000 1.154 19 I CB 1.747 39.858 38.000 0.184 0.000 1.315 19 I HN 0.500 nan 8.210 nan 0.000 0.448 20 V N 8.118 128.092 119.914 0.100 0.000 2.350 20 V HA 0.274 4.394 4.120 0.001 0.000 0.276 20 V C -0.055 176.076 176.094 0.062 0.000 1.028 20 V CA -0.558 61.792 62.300 0.083 0.000 0.860 20 V CB 1.201 33.078 31.823 0.089 0.000 0.990 20 V HN 0.468 nan 8.190 nan 0.000 0.453 21 V N 4.819 124.714 119.914 -0.032 0.000 2.333 21 V HA 0.554 4.674 4.120 0.001 0.000 0.274 21 V C 0.982 176.941 176.094 -0.224 0.000 1.028 21 V CA -0.324 61.823 62.300 -0.255 0.000 0.851 21 V CB 1.284 32.965 31.823 -0.236 0.000 1.000 21 V HN 0.916 nan 8.190 nan 0.000 0.456 22 G N 3.638 112.195 108.800 -0.404 0.000 2.467 22 G HA2 0.550 4.510 3.960 0.001 0.000 0.257 22 G HA3 0.550 4.510 3.960 0.001 0.000 0.257 22 G C -0.578 174.043 174.900 -0.464 0.000 1.227 22 G CA -0.074 44.609 45.100 -0.695 0.000 0.835 22 G HN 1.098 nan 8.290 nan 0.000 0.556 23 H N -0.958 117.865 119.070 -0.411 0.000 2.990 23 H HA 0.737 5.293 4.556 0.000 0.000 0.336 23 H C -0.481 174.677 175.328 -0.284 0.000 1.306 23 H CA -1.269 54.598 56.048 -0.302 0.000 1.118 23 H CB 1.130 30.751 29.762 -0.236 0.000 1.856 23 H HN 0.387 nan 8.280 nan 0.000 0.538 24 R N 0.322 120.755 120.500 -0.112 0.000 2.596 24 R HA 0.293 4.634 4.340 0.001 0.000 0.267 24 R C 0.115 176.313 176.300 -0.170 0.000 1.026 24 R CA -0.612 55.388 56.100 -0.167 0.000 1.087 24 R CB 0.624 30.875 30.300 -0.083 0.000 1.132 24 R HN 0.964 nan 8.270 nan 0.000 0.531 25 E N -0.382 119.652 120.200 -0.276 0.000 2.413 25 E HA 0.062 4.412 4.350 0.001 0.000 0.203 25 E C 0.087 176.565 176.600 -0.203 0.000 0.957 25 E CA 0.237 56.334 56.400 -0.505 0.000 0.950 25 E CB 0.663 30.169 29.700 -0.323 0.000 0.957 25 E HN 0.310 nan 8.360 nan 0.000 0.497 26 S N 0.579 116.244 115.700 -0.059 0.000 2.825 26 S HA 0.175 4.645 4.470 0.001 0.000 0.242 26 S C -0.780 173.906 174.600 0.144 0.000 0.980 26 S CA -0.296 57.930 58.200 0.043 0.000 1.107 26 S CB 0.385 63.610 63.200 0.042 0.000 1.172 26 S HN -0.096 nan 8.310 nan 0.000 0.483 27 S N 1.783 117.566 115.700 0.139 0.000 2.457 27 S HA 0.379 4.850 4.470 0.001 0.000 0.216 27 S C -0.169 174.503 174.600 0.120 0.000 1.392 27 S CA -0.373 57.950 58.200 0.205 0.000 1.102 27 S CB 0.861 64.173 63.200 0.187 0.000 1.114 27 S HN 0.378 nan 8.310 nan 0.000 0.484 28 V N 5.036 124.871 119.914 -0.132 0.000 2.498 28 V HA 0.361 4.482 4.120 0.001 0.000 0.279 28 V C -1.831 173.988 176.094 -0.457 0.000 1.048 28 V CA -1.669 60.296 62.300 -0.559 0.000 0.967 28 V CB 1.201 32.567 31.823 -0.762 0.000 0.988 28 V HN 0.470 nan 8.190 nan 0.000 0.473 29 P HA 0.334 nan 4.420 nan 0.000 0.223 29 P C -0.002 176.849 177.300 -0.749 0.000 1.878 29 P CA -0.181 62.443 63.100 -0.794 0.000 1.038 29 P CB 0.165 31.379 31.700 -0.809 0.000 1.774 30 F N -0.516 119.338 119.950 -0.159 0.000 2.315 30 F HA 0.228 4.755 4.527 0.001 0.000 0.284 30 F C 1.275 177.016 175.800 -0.099 0.000 1.049 30 F CA 0.563 58.531 58.000 -0.055 0.000 1.323 30 F CB -0.035 39.004 39.000 0.065 0.000 1.113 30 F HN -0.009 nan 8.300 nan 0.000 0.544 31 S N -0.362 115.452 115.700 0.190 0.000 2.680 31 S HA 0.520 4.990 4.470 0.001 0.000 0.262 31 S C -1.453 173.210 174.600 0.105 0.000 1.138 31 S CA -0.476 57.747 58.200 0.037 0.000 1.072 31 S CB -0.008 63.207 63.200 0.025 0.000 1.097 31 S HN 0.292 nan 8.310 nan 0.000 0.468 32 Y N 1.209 121.380 120.300 -0.216 0.000 2.750 32 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 32 Y C -1.872 173.920 175.900 -0.180 0.000 1.252 32 Y CA -1.602 56.357 58.100 -0.235 0.000 1.064 32 Y CB 0.613 38.985 38.460 -0.146 0.000 1.321 32 Y HN 0.427 nan 8.280 nan 0.000 0.451 33 Y N 1.902 122.216 120.300 0.023 0.000 2.335 33 Y HA 0.167 4.718 4.550 0.001 0.000 0.331 33 Y C 0.543 176.390 175.900 -0.088 0.000 1.094 33 Y CA -0.472 57.579 58.100 -0.082 0.000 1.253 33 Y CB 0.978 39.446 38.460 0.014 0.000 1.203 33 Y HN 0.745 nan 8.280 nan 0.000 0.508 34 D N 0.519 120.904 120.400 -0.024 0.000 2.339 34 D HA -0.072 4.569 4.640 0.001 0.000 0.217 34 D C -0.040 176.290 176.300 0.050 0.000 1.050 34 D CA 0.065 54.055 54.000 -0.016 0.000 0.856 34 D CB -0.177 40.566 40.800 -0.097 0.000 0.922 34 D HN 0.522 nan 8.370 nan 0.000 0.518 35 N N 0.287 119.016 118.700 0.048 0.000 2.741 35 N HA -0.156 4.585 4.740 0.001 0.000 0.250 35 N C -0.286 175.217 175.510 -0.011 0.000 1.115 35 N CA 0.650 53.708 53.050 0.013 0.000 0.724 35 N CB -1.061 37.450 38.487 0.040 0.000 1.090 35 N HN 0.406 nan 8.380 nan 0.000 0.558 36 Q N -0.475 119.310 119.800 -0.025 0.000 2.084 36 Q HA 0.196 4.537 4.340 0.001 0.000 0.230 36 Q C 0.154 176.125 176.000 -0.049 0.000 0.806 36 Q CA 0.009 55.793 55.803 -0.032 0.000 1.083 36 Q CB 0.470 29.193 28.738 -0.026 0.000 1.208 36 Q HN 0.468 nan 8.270 nan 0.000 0.462 37 Q N -0.485 119.275 119.800 -0.067 0.000 2.466 37 Q HA -0.178 4.162 4.340 0.001 0.000 0.248 37 Q C -0.501 175.450 176.000 -0.081 0.000 0.791 37 Q CA 1.141 56.892 55.803 -0.087 0.000 1.225 37 Q CB -1.097 27.599 28.738 -0.070 0.000 1.418 37 Q HN 0.203 nan 8.270 nan 0.000 0.662 38 K N 0.125 120.483 120.400 -0.070 0.000 2.395 38 K HA 0.692 5.012 4.320 0.001 0.000 0.247 38 K C -0.625 175.923 176.600 -0.085 0.000 0.973 38 K CA -0.844 55.394 56.287 -0.082 0.000 0.828 38 K CB 2.549 34.997 32.500 -0.086 0.000 1.272 38 K HN -0.141 nan 8.250 nan 0.000 0.439 39 V N 2.808 122.626 119.914 -0.160 0.000 2.350 39 V HA 0.293 4.414 4.120 0.001 0.000 0.276 39 V C -0.076 175.830 176.094 -0.312 0.000 1.028 39 V CA -0.549 61.588 62.300 -0.271 0.000 0.860 39 V CB 0.940 32.469 31.823 -0.491 0.000 0.990 39 V HN 0.609 nan 8.190 nan 0.000 0.453 40 V N 2.412 122.054 119.914 -0.454 0.000 3.164 40 V HA 1.171 5.292 4.120 0.001 0.000 0.313 40 V C 0.053 175.676 176.094 -0.785 0.000 1.188 40 V CA -0.191 61.810 62.300 -0.499 0.000 1.058 40 V CB 1.661 33.296 31.823 -0.312 0.000 1.110 40 V HN 1.480 nan 8.190 nan 0.000 0.453 41 G N -1.114 106.958 108.800 -1.214 0.000 2.339 41 G HA2 0.060 4.021 3.960 0.001 0.000 0.381 41 G HA3 0.060 4.021 3.960 0.001 0.000 0.381 41 G C -0.703 173.342 174.900 -1.424 0.000 1.400 41 G CA 0.096 44.232 45.100 -1.606 0.000 1.002 41 G HN 1.847 nan 8.290 nan 0.000 0.633 42 Y N 0.783 120.241 120.300 -1.402 0.000 2.128 42 Y HA -0.073 4.478 4.550 0.000 0.000 0.284 42 Y C 2.888 178.833 175.900 0.075 0.000 1.154 42 Y CA 3.163 60.991 58.100 -0.453 0.000 1.149 42 Y CB -0.171 38.325 38.460 0.060 0.000 0.976 42 Y HN 0.457 nan 8.280 nan 0.000 0.505 43 S N -0.266 115.531 115.700 0.162 0.000 2.387 43 S HA -0.190 4.280 4.470 0.001 0.000 0.226 43 S C 1.810 176.484 174.600 0.124 0.000 1.026 43 S CA 1.141 59.514 58.200 0.287 0.000 0.972 43 S CB -0.342 63.090 63.200 0.387 0.000 0.814 43 S HN 0.448 nan 8.310 nan 0.000 0.477 44 Q N 1.620 121.377 119.800 -0.072 0.000 2.226 44 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 44 Q C 1.223 177.123 176.000 -0.168 0.000 0.975 44 Q CA 1.256 56.992 55.803 -0.112 0.000 0.866 44 Q CB -0.398 28.207 28.738 -0.221 0.000 0.915 44 Q HN 0.343 nan 8.270 nan 0.000 0.440 45 D N -1.298 118.876 120.400 -0.377 0.000 2.144 45 D HA -0.163 4.477 4.640 0.001 0.000 0.199 45 D C 1.329 177.344 176.300 -0.476 0.000 0.984 45 D CA 1.029 54.592 54.000 -0.729 0.000 0.834 45 D CB -0.158 39.665 40.800 -1.628 0.000 0.955 45 D HN 0.381 nan 8.370 nan 0.000 0.465 46 Y N 1.140 121.384 120.300 -0.094 0.000 2.200 46 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 46 Y C 2.765 178.757 175.900 0.153 0.000 1.137 46 Y CA 0.973 59.190 58.100 0.195 0.000 1.163 46 Y CB -0.364 38.214 38.460 0.197 0.000 0.988 46 Y HN -0.120 nan 8.280 nan 0.000 0.518 47 S N 0.194 116.092 115.700 0.329 0.000 2.370 47 S HA -0.197 4.273 4.470 0.001 0.000 0.226 47 S C 1.785 176.571 174.600 0.309 0.000 1.033 47 S CA 1.418 59.880 58.200 0.436 0.000 1.011 47 S CB -0.366 63.006 63.200 0.287 0.000 0.852 47 S HN 0.513 nan 8.310 nan 0.000 0.457 48 N N 1.872 120.650 118.700 0.131 0.000 2.166 48 N HA 0.007 4.747 4.740 0.001 0.000 0.186 48 N C 1.810 177.384 175.510 0.106 0.000 1.019 48 N CA 1.231 54.331 53.050 0.083 0.000 0.856 48 N CB -0.579 37.898 38.487 -0.017 0.000 0.993 48 N HN 0.430 nan 8.380 nan 0.000 0.426 49 A N 1.117 124.013 122.820 0.126 0.000 1.930 49 A HA -0.013 4.307 4.320 0.001 0.000 0.217 49 A C 2.317 179.962 177.584 0.101 0.000 1.175 49 A CA 0.750 52.874 52.037 0.145 0.000 0.627 49 A CB -0.546 18.600 19.000 0.242 0.000 0.815 49 A HN 0.186 nan 8.150 nan 0.000 0.443 50 I N -0.616 120.007 120.570 0.088 0.000 2.315 50 I HA -0.187 3.984 4.170 0.001 0.000 0.248 50 I C 2.309 178.432 176.117 0.011 0.000 1.117 50 I CA 0.837 62.102 61.300 -0.058 0.000 1.404 50 I CB -0.193 37.607 38.000 -0.333 0.000 1.071 50 I HN 0.144 nan 8.210 nan 0.000 0.419 51 V N 0.597 120.599 119.914 0.147 0.000 2.343 51 V HA -0.246 3.874 4.120 0.001 0.000 0.247 51 V C 2.505 178.667 176.094 0.114 0.000 1.051 51 V CA 1.705 64.116 62.300 0.185 0.000 1.036 51 V CB -0.567 31.380 31.823 0.207 0.000 0.654 51 V HN 0.391 nan 8.190 nan 0.000 0.451 52 E N 0.330 120.584 120.200 0.089 0.000 2.077 52 E HA -0.180 4.170 4.350 0.001 0.000 0.193 52 E C 2.351 178.985 176.600 0.056 0.000 0.989 52 E CA 1.535 57.976 56.400 0.068 0.000 0.800 52 E CB -0.596 29.141 29.700 0.063 0.000 0.746 52 E HN 0.578 nan 8.360 nan 0.000 0.452 53 A N 0.856 123.702 122.820 0.044 0.000 1.933 53 A HA -0.122 4.198 4.320 0.001 0.000 0.218 53 A C 2.598 180.207 177.584 0.041 0.000 1.175 53 A CA 1.315 53.368 52.037 0.026 0.000 0.628 53 A CB -0.520 18.476 19.000 -0.008 0.000 0.814 53 A HN 0.140 nan 8.150 nan 0.000 0.444 54 V N 0.067 120.021 119.914 0.067 0.000 2.358 54 V HA -0.242 3.878 4.120 0.001 0.000 0.246 54 V C 2.413 178.558 176.094 0.086 0.000 1.047 54 V CA 2.232 64.597 62.300 0.108 0.000 1.035 54 V CB -0.608 31.322 31.823 0.178 0.000 0.658 54 V HN 0.537 nan 8.190 nan 0.000 0.452 55 K N 0.083 120.529 120.400 0.077 0.000 2.103 55 K HA -0.245 4.075 4.320 0.001 0.000 0.207 55 K C 2.258 178.886 176.600 0.047 0.000 1.048 55 K CA 1.694 58.018 56.287 0.060 0.000 0.930 55 K CB -0.182 32.351 32.500 0.056 0.000 0.716 55 K HN 0.375 nan 8.250 nan 0.000 0.444 56 K N 1.492 121.919 120.400 0.044 0.000 2.007 56 K HA -0.196 4.124 4.320 0.001 0.000 0.206 56 K C 2.158 178.778 176.600 0.034 0.000 1.047 56 K CA 1.473 57.781 56.287 0.035 0.000 0.937 56 K CB 0.017 32.535 32.500 0.030 0.000 0.718 56 K HN -0.185 nan 8.250 nan 0.000 0.438 57 K N 1.043 121.466 120.400 0.039 0.000 2.063 57 K HA -0.095 4.225 4.320 0.001 0.000 0.208 57 K C 1.659 178.283 176.600 0.039 0.000 1.048 57 K CA 1.514 57.825 56.287 0.040 0.000 0.928 57 K CB -0.126 32.405 32.500 0.052 0.000 0.713 57 K HN 0.245 nan 8.250 nan 0.000 0.442 58 L N 0.429 121.678 121.223 0.044 0.000 2.592 58 L HA 0.109 4.449 4.340 0.001 0.000 0.227 58 L C -0.146 176.741 176.870 0.029 0.000 1.127 58 L CA -0.110 54.752 54.840 0.036 0.000 0.884 58 L CB -0.332 41.751 42.059 0.040 0.000 1.065 58 L HN 0.276 nan 8.230 nan 0.000 0.457 59 N N 1.740 120.458 118.700 0.029 0.000 2.738 59 N HA -0.184 4.556 4.740 0.001 0.000 0.249 59 N C -0.327 175.197 175.510 0.024 0.000 1.047 59 N CA 1.001 54.066 53.050 0.024 0.000 0.707 59 N CB -0.950 37.549 38.487 0.020 0.000 0.937 59 N HN 0.469 nan 8.380 nan 0.000 0.545 60 K N 0.276 120.693 120.400 0.028 0.000 2.687 60 K HA 0.192 4.513 4.320 0.001 0.000 0.197 60 K C -1.665 174.953 176.600 0.030 0.000 1.049 60 K CA -1.312 54.992 56.287 0.027 0.000 1.030 60 K CB 1.880 34.397 32.500 0.029 0.000 1.261 60 K HN -0.054 nan 8.250 nan 0.000 0.565 61 P HA -0.180 nan 4.420 nan 0.000 0.225 61 P C 0.089 177.404 177.300 0.026 0.000 1.148 61 P CA 1.271 64.387 63.100 0.026 0.000 0.779 61 P CB 0.271 31.983 31.700 0.022 0.000 0.780 62 D N -1.069 119.345 120.400 0.024 0.000 2.424 62 D HA 0.051 4.691 4.640 0.001 0.000 0.220 62 D C 0.562 176.877 176.300 0.025 0.000 1.150 62 D CA -0.769 53.244 54.000 0.022 0.000 0.831 62 D CB -0.662 40.148 40.800 0.017 0.000 0.981 62 D HN 0.054 nan 8.370 nan 0.000 0.500 63 L N 1.628 122.871 121.223 0.032 0.000 2.559 63 L HA 0.028 4.369 4.340 0.001 0.000 0.282 63 L C 0.435 177.329 176.870 0.038 0.000 1.232 63 L CA 0.368 55.230 54.840 0.037 0.000 0.885 63 L CB 0.475 42.563 42.059 0.049 0.000 1.131 63 L HN 0.068 nan 8.230 nan 0.000 0.498 64 Q N 3.000 122.821 119.800 0.035 0.000 2.332 64 Q HA 0.402 4.743 4.340 0.001 0.000 0.263 64 Q C -1.424 174.604 176.000 0.048 0.000 0.979 64 Q CA -0.435 55.389 55.803 0.034 0.000 0.885 64 Q CB 0.889 29.643 28.738 0.027 0.000 1.218 64 Q HN 0.607 nan 8.270 nan 0.000 0.405 65 V N 4.784 124.723 119.914 0.043 0.000 2.444 65 V HA 0.398 4.518 4.120 0.001 0.000 0.294 65 V C -0.816 175.302 176.094 0.039 0.000 1.022 65 V CA -0.721 61.610 62.300 0.053 0.000 0.850 65 V CB 1.743 33.600 31.823 0.057 0.000 0.992 65 V HN 0.739 nan 8.190 nan 0.000 0.426 66 K N 5.322 125.747 120.400 0.043 0.000 2.323 66 K HA 0.670 4.991 4.320 0.001 0.000 0.259 66 K C -1.257 175.368 176.600 0.041 0.000 0.947 66 K CA -0.588 55.721 56.287 0.037 0.000 0.819 66 K CB 2.450 34.972 32.500 0.037 0.000 1.109 66 K HN 0.496 nan 8.250 nan 0.000 0.429 67 L N 4.837 126.090 121.223 0.050 0.000 2.275 67 L HA 0.491 4.831 4.340 0.001 0.000 0.288 67 L C -0.452 176.511 176.870 0.154 0.000 1.046 67 L CA -0.595 54.310 54.840 0.108 0.000 0.805 67 L CB 0.747 42.843 42.059 0.062 0.000 1.193 67 L HN 0.478 nan 8.230 nan 0.000 0.426 68 I N 5.174 125.798 120.570 0.089 0.000 2.418 68 I HA 0.353 4.523 4.170 0.001 0.000 0.287 68 I C -2.338 173.554 176.117 -0.375 0.000 1.008 68 I CA -2.117 59.154 61.300 -0.049 0.000 1.104 68 I CB 2.429 40.408 38.000 -0.035 0.000 1.264 68 I HN 0.290 nan 8.210 nan 0.000 0.438 69 P HA 0.287 nan 4.420 nan 0.000 0.271 69 P C -0.831 176.208 177.300 -0.434 0.000 1.216 69 P CA -0.001 62.687 63.100 -0.687 0.000 0.776 69 P CB 0.583 32.120 31.700 -0.272 0.000 0.881 70 I N -1.034 119.254 120.570 -0.471 0.000 3.145 70 I HA 0.820 4.990 4.170 0.001 0.000 0.313 70 I C -0.482 175.489 176.117 -0.243 0.000 1.122 70 I CA -0.953 60.153 61.300 -0.323 0.000 0.987 70 I CB 2.605 40.339 38.000 -0.444 0.000 1.236 70 I HN 0.281 nan 8.210 nan 0.000 0.453 71 T N -1.093 113.366 114.554 -0.158 0.000 2.926 71 T HA 0.378 4.728 4.350 0.001 0.000 0.289 71 T C 0.591 175.233 174.700 -0.096 0.000 1.054 71 T CA -0.468 61.550 62.100 -0.136 0.000 1.015 71 T CB 1.565 70.370 68.868 -0.105 0.000 1.167 71 T HN 0.598 nan 8.240 nan 0.000 0.526 72 S N 0.008 115.649 115.700 -0.097 0.000 2.399 72 S HA -0.128 4.343 4.470 0.001 0.000 0.231 72 S C 1.917 176.515 174.600 -0.003 0.000 1.022 72 S CA 1.476 59.655 58.200 -0.036 0.000 0.983 72 S CB -0.452 62.737 63.200 -0.018 0.000 0.803 72 S HN 0.805 nan 8.310 nan 0.000 0.480 73 Q N 2.417 122.208 119.800 -0.016 0.000 2.096 73 Q HA -0.019 4.321 4.340 0.001 0.000 0.197 73 Q C 1.451 177.459 176.000 0.014 0.000 0.964 73 Q CA 1.557 57.362 55.803 0.004 0.000 0.838 73 Q CB -0.237 28.498 28.738 -0.005 0.000 0.906 73 Q HN 0.631 nan 8.270 nan 0.000 0.444 74 N N -0.134 118.569 118.700 0.005 0.000 2.280 74 N HA -0.062 4.679 4.740 0.001 0.000 0.192 74 N C 1.164 176.716 175.510 0.070 0.000 1.109 74 N CA 0.469 53.534 53.050 0.026 0.000 0.855 74 N CB -0.364 38.130 38.487 0.011 0.000 0.974 74 N HN 0.395 nan 8.380 nan 0.000 0.482 75 R N 0.686 121.231 120.500 0.075 0.000 2.083 75 R HA -0.044 4.297 4.340 0.001 0.000 0.237 75 R C 1.610 178.052 176.300 0.235 0.000 1.137 75 R CA 1.428 57.635 56.100 0.178 0.000 0.951 75 R CB -0.824 29.543 30.300 0.112 0.000 0.851 75 R HN 0.208 nan 8.270 nan 0.000 0.434 76 I N 1.279 121.924 120.570 0.124 0.000 2.202 76 I HA -0.106 4.064 4.170 0.001 0.000 0.242 76 I C -0.544 175.586 176.117 0.021 0.000 1.091 76 I CA 0.693 62.033 61.300 0.066 0.000 1.368 76 I CB -1.027 37.006 38.000 0.056 0.000 1.058 76 I HN 0.130 nan 8.210 nan 0.000 0.410 77 P HA -0.149 nan 4.420 nan 0.000 0.215 77 P C 1.793 179.088 177.300 -0.008 0.000 1.153 77 P CA 1.225 64.329 63.100 0.007 0.000 0.853 77 P CB 0.074 31.785 31.700 0.017 0.000 0.788 78 L N -1.650 119.600 121.223 0.046 0.000 2.141 78 L HA -0.118 4.222 4.340 0.001 0.000 0.209 78 L C 2.262 179.011 176.870 -0.202 0.000 1.094 78 L CA 1.433 56.306 54.840 0.054 0.000 0.763 78 L CB -1.513 40.715 42.059 0.282 0.000 0.908 78 L HN -0.039 nan 8.230 nan 0.000 0.437 79 L N -0.892 120.123 121.223 -0.347 0.000 2.027 79 L HA -0.196 4.144 4.340 0.001 0.000 0.206 79 L C 2.456 179.096 176.870 -0.383 0.000 1.074 79 L CA 1.624 56.024 54.840 -0.733 0.000 0.745 79 L CB -0.504 41.261 42.059 -0.489 0.000 0.898 79 L HN 0.316 nan 8.230 nan 0.000 0.433 80 Q N -0.105 119.570 119.800 -0.208 0.000 2.170 80 Q HA -0.164 4.177 4.340 0.001 0.000 0.203 80 Q C 0.982 176.909 176.000 -0.121 0.000 0.976 80 Q CA 1.414 57.134 55.803 -0.138 0.000 0.858 80 Q CB -0.409 28.280 28.738 -0.082 0.000 0.907 80 Q HN 0.726 nan 8.270 nan 0.000 0.433 81 N N -0.813 117.817 118.700 -0.117 0.000 2.268 81 N HA 0.062 4.803 4.740 0.001 0.000 0.204 81 N C 0.677 176.125 175.510 -0.104 0.000 1.124 81 N CA 0.744 53.742 53.050 -0.088 0.000 0.838 81 N CB 0.712 39.165 38.487 -0.056 0.000 0.994 81 N HN 0.215 nan 8.380 nan 0.000 0.489 82 G N -0.352 108.349 108.800 -0.165 0.000 2.147 82 G HA2 -0.325 3.635 3.960 0.001 0.000 0.244 82 G HA3 -0.325 3.635 3.960 0.001 0.000 0.244 82 G C 0.820 175.644 174.900 -0.128 0.000 1.005 82 G CA 0.731 45.729 45.100 -0.170 0.000 0.713 82 G HN 0.361 nan 8.290 nan 0.000 0.515 83 T N -0.435 114.052 114.554 -0.110 0.000 2.759 83 T HA 0.182 4.533 4.350 0.001 0.000 0.269 83 T C 0.844 175.605 174.700 0.100 0.000 1.042 83 T CA 1.863 63.970 62.100 0.011 0.000 1.140 83 T CB -0.199 68.716 68.868 0.078 0.000 0.864 83 T HN 1.189 nan 8.240 nan 0.000 0.455 84 F N -1.147 118.777 119.950 -0.043 0.000 2.629 84 F HA 0.642 5.170 4.527 0.001 0.000 0.316 84 F C -0.153 175.632 175.800 -0.027 0.000 1.081 84 F CA -1.402 56.568 58.000 -0.050 0.000 0.954 84 F CB 1.050 40.000 39.000 -0.083 0.000 1.337 84 F HN -0.330 nan 8.300 nan 0.000 0.474 85 D N 0.722 121.213 120.400 0.151 0.000 2.262 85 D HA 0.137 4.777 4.640 0.001 0.000 0.212 85 D C -0.221 176.313 176.300 0.391 0.000 0.964 85 D CA 1.613 55.680 54.000 0.112 0.000 0.875 85 D CB 0.557 41.426 40.800 0.116 0.000 0.996 85 D HN 0.463 nan 8.370 nan 0.000 0.497 86 F N 0.240 120.464 119.950 0.457 0.000 2.741 86 F HA 0.517 5.045 4.527 0.001 0.000 0.311 86 F C -2.061 173.983 175.800 0.406 0.000 1.149 86 F CA -1.280 56.993 58.000 0.456 0.000 0.930 86 F CB 1.209 40.459 39.000 0.418 0.000 1.312 86 F HN -0.254 nan 8.300 nan 0.000 0.450 87 E N 0.695 121.009 120.200 0.189 0.000 2.343 87 E HA 0.648 4.998 4.350 0.001 0.000 0.278 87 E C -2.104 174.584 176.600 0.146 0.000 0.910 87 E CA -0.688 55.648 56.400 -0.106 0.000 0.757 87 E CB 1.625 31.160 29.700 -0.275 0.000 1.218 87 E HN 0.895 nan 8.360 nan 0.000 0.435 88 c N 3.120 121.785 118.600 0.108 0.000 2.344 88 c HA 0.974 5.544 4.570 0.001 0.000 0.326 88 c C 0.698 174.841 174.090 0.087 0.000 1.201 88 c CA 0.396 56.827 56.329 0.170 0.000 1.410 88 c CB 0.126 42.796 42.510 0.267 0.000 2.070 88 c HN 1.000 nan 8.230 nan 0.000 0.445 89 G N 1.773 110.593 108.800 0.034 0.000 3.409 89 G HA2 0.433 4.393 3.960 0.001 0.000 0.168 89 G HA3 0.433 4.393 3.960 0.001 0.000 0.168 89 G C 0.158 174.903 174.900 -0.259 0.000 1.403 89 G CA 0.512 45.599 45.100 -0.022 0.000 1.195 89 G HN 0.867 nan 8.290 nan 0.000 0.751 90 S N 0.529 115.927 115.700 -0.503 0.000 2.901 90 S HA 0.400 4.871 4.470 0.001 0.000 0.248 90 S C -0.382 173.622 174.600 -0.994 0.000 1.021 90 S CA -0.105 57.322 58.200 -1.288 0.000 1.090 90 S CB 0.505 63.189 63.200 -0.860 0.000 1.039 90 S HN 0.341 nan 8.310 nan 0.000 0.514 91 T N 3.122 117.368 114.554 -0.512 0.000 2.780 91 T HA 0.358 4.708 4.350 0.001 0.000 0.294 91 T C 0.083 174.710 174.700 -0.123 0.000 0.949 91 T CA 0.037 62.034 62.100 -0.172 0.000 1.074 91 T CB 1.112 70.038 68.868 0.097 0.000 0.910 91 T HN 0.311 nan 8.240 nan 0.000 0.501 92 T N 4.258 118.768 114.554 -0.074 0.000 2.851 92 T HA 0.145 4.495 4.350 0.001 0.000 0.298 92 T C 0.606 175.071 174.700 -0.391 0.000 0.977 92 T CA -0.447 61.611 62.100 -0.070 0.000 1.126 92 T CB 0.162 69.029 68.868 -0.001 0.000 0.916 92 T HN 0.513 nan 8.240 nan 0.000 0.529 93 N N 3.683 122.032 118.700 -0.585 0.000 2.414 93 N HA 0.208 4.949 4.740 0.001 0.000 0.256 93 N C -0.681 174.517 175.510 -0.521 0.000 1.029 93 N CA -0.645 51.695 53.050 -1.183 0.000 0.948 93 N CB 0.108 38.072 38.487 -0.872 0.000 1.102 93 N HN 0.740 nan 8.380 nan 0.000 0.496 94 N N 1.066 119.534 118.700 -0.387 0.000 2.571 94 N HA 0.272 5.012 4.740 0.001 0.000 0.273 94 N C 0.386 175.880 175.510 -0.027 0.000 1.340 94 N CA -0.904 52.065 53.050 -0.135 0.000 0.789 94 N CB 0.534 38.975 38.487 -0.075 0.000 1.514 94 N HN -0.027 nan 8.380 nan 0.000 0.499 95 V N 0.452 120.366 119.914 0.000 0.000 2.287 95 V HA -0.244 3.876 4.120 0.001 0.000 0.248 95 V C 2.016 178.146 176.094 0.059 0.000 1.053 95 V CA 2.074 64.395 62.300 0.035 0.000 1.027 95 V CB -0.917 30.918 31.823 0.020 0.000 0.646 95 V HN 0.723 nan 8.190 nan 0.000 0.447 96 E N -0.106 120.123 120.200 0.049 0.000 2.085 96 E HA -0.237 4.113 4.350 0.001 0.000 0.194 96 E C 2.439 179.096 176.600 0.094 0.000 0.994 96 E CA 1.324 57.760 56.400 0.059 0.000 0.801 96 E CB -0.205 29.523 29.700 0.046 0.000 0.743 96 E HN 0.554 nan 8.360 nan 0.000 0.453 97 R N 0.518 121.100 120.500 0.138 0.000 2.189 97 R HA -0.062 4.279 4.340 0.001 0.000 0.218 97 R C 2.148 178.615 176.300 0.279 0.000 1.074 97 R CA 0.621 56.860 56.100 0.231 0.000 0.991 97 R CB -0.037 30.479 30.300 0.359 0.000 0.883 97 R HN 0.216 nan 8.270 nan 0.000 0.457 98 Q N 0.505 120.465 119.800 0.267 0.000 2.437 98 Q HA -0.102 4.239 4.340 0.001 0.000 0.210 98 Q C 1.233 177.300 176.000 0.111 0.000 0.972 98 Q CA 1.042 56.978 55.803 0.223 0.000 0.903 98 Q CB 0.214 29.066 28.738 0.190 0.000 0.967 98 Q HN 0.288 nan 8.270 nan 0.000 0.486 99 K N -0.343 120.111 120.400 0.091 0.000 2.365 99 K HA -0.030 4.291 4.320 0.001 0.000 0.197 99 K C 1.397 178.020 176.600 0.038 0.000 1.042 99 K CA 0.586 56.905 56.287 0.054 0.000 0.987 99 K CB 0.414 32.942 32.500 0.047 0.000 0.779 99 K HN 0.095 nan 8.250 nan 0.000 0.484 100 Q N -1.036 118.791 119.800 0.044 0.000 2.211 100 Q HA 0.297 4.637 4.340 0.001 0.000 0.242 100 Q C -0.025 175.961 176.000 -0.024 0.000 0.825 100 Q CA 0.126 55.938 55.803 0.014 0.000 0.951 100 Q CB 1.929 30.683 28.738 0.027 0.000 1.130 100 Q HN 0.176 nan 8.270 nan 0.000 0.496 101 A N 0.097 122.892 122.820 -0.042 0.000 2.493 101 A HA 0.852 5.172 4.320 0.001 0.000 0.300 101 A C -1.657 175.800 177.584 -0.212 0.000 1.152 101 A CA -0.066 51.875 52.037 -0.161 0.000 0.643 101 A CB 0.706 19.544 19.000 -0.271 0.000 1.316 101 A HN 0.062 nan 8.150 nan 0.000 0.469 102 A N -0.643 121.971 122.820 -0.344 0.000 2.384 102 A HA 0.929 5.250 4.320 0.001 0.000 0.312 102 A C -1.395 175.861 177.584 -0.547 0.000 1.113 102 A CA -0.418 51.468 52.037 -0.251 0.000 0.779 102 A CB 0.798 19.753 19.000 -0.077 0.000 1.307 102 A HN 1.024 nan 8.150 nan 0.000 0.436 103 F N 0.244 120.226 119.950 0.054 0.000 2.576 103 F HA 0.549 5.077 4.527 0.001 0.000 0.313 103 F C 1.016 176.834 175.800 0.030 0.000 1.078 103 F CA -0.166 57.866 58.000 0.054 0.000 0.921 103 F CB 2.354 41.387 39.000 0.054 0.000 1.232 103 F HN 0.723 nan 8.300 nan 0.000 0.459 104 S N 0.100 115.920 115.700 0.200 0.000 2.640 104 S HA 0.298 4.768 4.470 0.001 0.000 0.262 104 S C -0.351 174.308 174.600 0.099 0.000 1.232 104 S CA -0.982 57.269 58.200 0.085 0.000 0.988 104 S CB 0.512 63.725 63.200 0.021 0.000 1.034 104 S HN 0.513 nan 8.310 nan 0.000 0.569 105 D N 1.446 121.874 120.400 0.046 0.000 2.400 105 D HA 0.164 4.805 4.640 0.001 0.000 0.238 105 D C 0.030 176.368 176.300 0.063 0.000 1.157 105 D CA 0.550 54.582 54.000 0.053 0.000 0.889 105 D CB 0.322 41.147 40.800 0.041 0.000 1.199 105 D HN 0.567 nan 8.370 nan 0.000 0.436 106 T N 1.367 115.969 114.554 0.081 0.000 2.928 106 T HA 0.136 4.487 4.350 0.001 0.000 0.305 106 T C 1.566 176.367 174.700 0.167 0.000 1.035 106 T CA 0.003 62.168 62.100 0.109 0.000 1.145 106 T CB 0.230 69.141 68.868 0.073 0.000 0.963 106 T HN 0.360 nan 8.240 nan 0.000 0.545 107 I N -1.042 119.671 120.570 0.238 0.000 4.288 107 I HA 0.601 4.772 4.170 0.001 0.000 0.331 107 I C -0.143 176.434 176.117 0.767 0.000 1.322 107 I CA -0.146 61.397 61.300 0.405 0.000 1.149 107 I CB 0.519 38.567 38.000 0.080 0.000 1.112 107 I HN 0.408 nan 8.210 nan 0.000 0.403 108 F N 0.488 120.616 119.950 0.296 0.000 2.744 108 F HA 0.670 5.198 4.527 0.001 0.000 0.311 108 F C -1.635 174.068 175.800 -0.162 0.000 1.144 108 F CA -0.791 57.274 58.000 0.108 0.000 0.938 108 F CB 1.970 41.093 39.000 0.204 0.000 1.292 108 F HN -0.355 nan 8.300 nan 0.000 0.444 109 V N 4.054 123.575 119.914 -0.655 0.000 2.709 109 V HA 0.798 4.919 4.120 0.001 0.000 0.308 109 V C -0.976 174.879 176.094 -0.399 0.000 1.062 109 V CA -0.641 61.391 62.300 -0.446 0.000 0.901 109 V CB 1.741 33.334 31.823 -0.383 0.000 1.003 109 V HN 0.777 nan 8.190 nan 0.000 0.425 110 V N 1.265 121.033 119.914 -0.245 0.000 3.141 110 V HA 1.094 5.215 4.120 0.001 0.000 0.312 110 V C -0.015 176.051 176.094 -0.047 0.000 1.157 110 V CA -0.530 61.718 62.300 -0.087 0.000 1.041 110 V CB 2.071 33.852 31.823 -0.069 0.000 1.071 110 V HN 1.035 nan 8.190 nan 0.000 0.441 111 G N 0.422 109.228 108.800 0.010 0.000 2.566 111 G HA2 0.612 4.572 3.960 0.001 0.000 0.311 111 G HA3 0.612 4.572 3.960 0.001 0.000 0.311 111 G C -0.274 174.651 174.900 0.042 0.000 1.322 111 G CA -0.130 44.975 45.100 0.008 0.000 0.969 111 G HN 1.325 nan 8.290 nan 0.000 0.490 112 T N 0.174 114.752 114.554 0.040 0.000 2.727 112 T HA 0.603 4.953 4.350 0.001 0.000 0.295 112 T C 0.468 175.256 174.700 0.146 0.000 0.915 112 T CA -0.487 61.655 62.100 0.070 0.000 1.066 112 T CB 1.216 70.121 68.868 0.062 0.000 0.891 112 T HN 0.587 nan 8.240 nan 0.000 0.516 113 R N 2.184 122.769 120.500 0.142 0.000 3.328 113 R HA 0.774 5.115 4.340 0.001 0.000 0.232 113 R C -0.751 175.589 176.300 0.068 0.000 1.606 113 R CA -1.158 55.066 56.100 0.206 0.000 1.025 113 R CB 0.992 31.369 30.300 0.129 0.000 1.701 113 R HN 0.442 nan 8.270 nan 0.000 0.526 114 L N 1.287 122.485 121.223 -0.041 0.000 2.381 114 L HA 0.516 4.857 4.340 0.001 0.000 0.268 114 L C -1.308 175.539 176.870 -0.039 0.000 0.997 114 L CA -1.038 53.720 54.840 -0.136 0.000 0.818 114 L CB 2.000 43.864 42.059 -0.324 0.000 1.310 114 L HN 0.237 nan 8.230 nan 0.000 0.416 115 L N 1.811 123.036 121.223 0.004 0.000 2.307 115 L HA 0.805 5.145 4.340 0.001 0.000 0.284 115 L C -0.270 176.728 176.870 0.213 0.000 1.023 115 L CA 0.494 55.413 54.840 0.132 0.000 0.810 115 L CB 1.799 43.953 42.059 0.158 0.000 1.231 115 L HN 0.680 nan 8.230 nan 0.000 0.423 116 T N 2.901 117.639 114.554 0.307 0.000 2.769 116 T HA 0.391 4.742 4.350 0.001 0.000 0.306 116 T C -1.130 173.829 174.700 0.432 0.000 1.400 116 T CA -0.815 61.492 62.100 0.345 0.000 1.007 116 T CB 1.099 70.059 68.868 0.153 0.000 1.392 116 T HN 0.591 nan 8.240 nan 0.000 0.500 117 K N 2.257 122.836 120.400 0.298 0.000 2.401 117 K HA 0.183 4.504 4.320 0.001 0.000 0.278 117 K C 1.241 177.809 176.600 -0.053 0.000 1.018 117 K CA -0.216 56.035 56.287 -0.058 0.000 0.981 117 K CB 0.662 33.077 32.500 -0.141 0.000 0.933 117 K HN 0.474 nan 8.250 nan 0.000 0.477 118 K N 1.409 121.730 120.400 -0.131 0.000 2.032 118 K HA -0.161 4.160 4.320 0.001 0.000 0.209 118 K C 1.819 178.383 176.600 -0.060 0.000 1.048 118 K CA 1.780 58.025 56.287 -0.070 0.000 0.927 118 K CB -0.131 32.313 32.500 -0.093 0.000 0.712 118 K HN 0.838 nan 8.250 nan 0.000 0.441 119 G N 0.597 109.342 108.800 -0.090 0.000 2.920 119 G HA2 0.050 4.011 3.960 0.001 0.000 0.208 119 G HA3 0.050 4.011 3.960 0.001 0.000 0.208 119 G C 0.561 175.436 174.900 -0.042 0.000 1.159 119 G CA 0.164 45.227 45.100 -0.062 0.000 0.784 119 G HN 0.309 nan 8.290 nan 0.000 0.535 120 G N -0.154 108.625 108.800 -0.035 0.000 2.588 120 G HA2 0.345 4.305 3.960 0.001 0.000 0.278 120 G HA3 0.345 4.305 3.960 0.001 0.000 0.278 120 G C 0.077 174.976 174.900 -0.001 0.000 1.307 120 G CA -0.282 44.812 45.100 -0.010 0.000 1.016 120 G HN 0.059 nan 8.290 nan 0.000 0.503 121 D N -0.795 119.609 120.400 0.006 0.000 2.349 121 D HA 0.075 4.715 4.640 0.001 0.000 0.214 121 D C 0.672 176.977 176.300 0.009 0.000 1.063 121 D CA 0.054 54.058 54.000 0.007 0.000 0.847 121 D CB 0.355 41.159 40.800 0.007 0.000 0.933 121 D HN 0.037 nan 8.370 nan 0.000 0.513 122 I N 1.635 122.211 120.570 0.010 0.000 2.322 122 I HA 0.090 4.260 4.170 0.001 0.000 0.292 122 I C 1.199 177.316 176.117 0.000 0.000 1.060 122 I CA 0.007 61.308 61.300 0.001 0.000 1.309 122 I CB 1.149 39.147 38.000 -0.005 0.000 1.415 122 I HN -0.262 nan 8.210 nan 0.000 0.492 123 K N 3.998 124.399 120.400 0.001 0.000 2.399 123 K HA 0.185 4.506 4.320 0.001 0.000 0.196 123 K C 0.287 176.895 176.600 0.014 0.000 1.117 123 K CA 0.363 56.656 56.287 0.010 0.000 0.965 123 K CB 1.002 33.512 32.500 0.017 0.000 0.983 123 K HN 0.718 nan 8.250 nan 0.000 0.531 124 D N -1.836 118.571 120.400 0.012 0.000 2.664 124 D HA 0.124 4.764 4.640 0.001 0.000 0.292 124 D C 0.557 176.873 176.300 0.028 0.000 1.214 124 D CA -0.643 53.391 54.000 0.056 0.000 0.932 124 D CB 0.164 41.027 40.800 0.105 0.000 1.420 124 D HN -0.226 nan 8.370 nan 0.000 0.471 125 F N 0.727 120.692 119.950 0.025 0.000 2.216 125 F HA -0.005 4.523 4.527 0.001 0.000 0.300 125 F C 2.725 178.540 175.800 0.026 0.000 1.085 125 F CA 1.649 59.665 58.000 0.027 0.000 1.326 125 F CB -0.467 38.546 39.000 0.022 0.000 1.027 125 F HN 0.584 nan 8.300 nan 0.000 0.497 126 A N -0.363 122.571 122.820 0.189 0.000 2.019 126 A HA -0.185 4.135 4.320 0.001 0.000 0.219 126 A C 1.819 179.446 177.584 0.072 0.000 1.164 126 A CA 1.863 53.968 52.037 0.114 0.000 0.644 126 A CB -0.677 18.374 19.000 0.084 0.000 0.805 126 A HN 0.267 nan 8.150 nan 0.000 0.449 127 D N -0.128 120.302 120.400 0.051 0.000 2.371 127 D HA -0.021 4.620 4.640 0.001 0.000 0.221 127 D C 1.462 177.772 176.300 0.018 0.000 0.986 127 D CA 0.542 54.558 54.000 0.026 0.000 0.899 127 D CB -0.088 40.719 40.800 0.011 0.000 0.902 127 D HN 0.492 nan 8.370 nan 0.000 0.530 128 L N 0.209 121.445 121.223 0.022 0.000 2.554 128 L HA 0.029 4.369 4.340 0.001 0.000 0.226 128 L C 1.222 178.115 176.870 0.038 0.000 1.137 128 L CA 0.005 54.856 54.840 0.018 0.000 0.863 128 L CB -0.165 41.901 42.059 0.012 0.000 0.985 128 L HN -0.193 nan 8.230 nan 0.000 0.451 129 K N 1.137 121.563 120.400 0.044 0.000 2.472 129 K HA 0.082 4.402 4.320 0.001 0.000 0.280 129 K C 1.132 177.751 176.600 0.031 0.000 1.028 129 K CA 0.882 57.194 56.287 0.042 0.000 1.045 129 K CB 0.227 32.751 32.500 0.040 0.000 0.902 129 K HN 0.222 nan 8.250 nan 0.000 0.478 130 G N 2.973 111.791 108.800 0.031 0.000 2.168 130 G HA2 -0.240 3.721 3.960 0.001 0.000 0.257 130 G HA3 -0.240 3.721 3.960 0.001 0.000 0.257 130 G C -0.308 174.605 174.900 0.022 0.000 0.997 130 G CA 0.350 45.465 45.100 0.025 0.000 0.708 130 G HN 0.519 nan 8.290 nan 0.000 0.520 131 K N -0.290 120.125 120.400 0.025 0.000 2.258 131 K HA 0.815 5.136 4.320 0.001 0.000 0.236 131 K C 0.262 176.876 176.600 0.023 0.000 1.008 131 K CA -0.187 56.113 56.287 0.022 0.000 0.869 131 K CB 1.682 34.194 32.500 0.020 0.000 1.171 131 K HN 0.631 nan 8.250 nan 0.000 0.447 132 A N 1.124 123.956 122.820 0.020 0.000 2.320 132 A HA 0.514 4.834 4.320 0.001 0.000 0.287 132 A C -0.489 177.109 177.584 0.023 0.000 1.181 132 A CA -0.504 51.544 52.037 0.018 0.000 0.831 132 A CB 0.206 19.211 19.000 0.009 0.000 1.102 132 A HN 0.298 nan 8.150 nan 0.000 0.513 133 V N 3.380 123.313 119.914 0.033 0.000 2.588 133 V HA 0.477 4.598 4.120 0.001 0.000 0.304 133 V C -0.116 176.013 176.094 0.058 0.000 1.042 133 V CA -0.688 61.642 62.300 0.050 0.000 0.877 133 V CB 1.549 33.409 31.823 0.061 0.000 0.996 133 V HN 0.763 nan 8.190 nan 0.000 0.425 134 V N 5.580 125.536 119.914 0.070 0.000 2.612 134 V HA 0.873 4.993 4.120 0.001 0.000 0.301 134 V C -0.681 175.520 176.094 0.179 0.000 1.046 134 V CA -0.072 62.251 62.300 0.039 0.000 0.946 134 V CB 1.987 33.744 31.823 -0.109 0.000 1.003 134 V HN 0.755 nan 8.190 nan 0.000 0.459 135 V N 4.489 124.488 119.914 0.141 0.000 3.120 135 V HA 0.543 4.664 4.120 0.001 0.000 0.303 135 V C -0.178 176.026 176.094 0.183 0.000 1.238 135 V CA -0.323 62.144 62.300 0.278 0.000 1.008 135 V CB 2.926 34.878 31.823 0.216 0.000 1.064 135 V HN 1.006 nan 8.190 nan 0.000 0.434 136 T N 3.732 118.458 114.554 0.287 0.000 2.832 136 T HA 0.304 4.654 4.350 0.001 0.000 0.296 136 T C 0.186 174.951 174.700 0.108 0.000 0.968 136 T CA 0.071 62.273 62.100 0.170 0.000 1.107 136 T CB 0.805 69.834 68.868 0.269 0.000 0.916 136 T HN 0.795 nan 8.240 nan 0.000 0.517 137 S N 2.174 117.899 115.700 0.041 0.000 2.549 137 S HA 0.391 4.862 4.470 0.001 0.000 0.286 137 S C 1.569 176.190 174.600 0.034 0.000 1.314 137 S CA 0.395 58.614 58.200 0.032 0.000 1.062 137 S CB 0.347 63.551 63.200 0.005 0.000 0.865 137 S HN 1.178 nan 8.310 nan 0.000 0.498 138 G N 2.005 110.832 108.800 0.044 0.000 2.143 138 G HA2 -0.255 3.705 3.960 0.001 0.000 0.249 138 G HA3 -0.255 3.705 3.960 0.001 0.000 0.249 138 G C 0.190 175.128 174.900 0.064 0.000 0.981 138 G CA 0.293 45.420 45.100 0.045 0.000 0.665 138 G HN 1.066 nan 8.290 nan 0.000 0.528 139 T N -3.205 111.401 114.554 0.086 0.000 2.944 139 T HA 0.641 4.991 4.350 0.001 0.000 0.284 139 T C 1.728 176.480 174.700 0.086 0.000 1.010 139 T CA 0.769 62.931 62.100 0.103 0.000 1.025 139 T CB 1.441 70.404 68.868 0.158 0.000 1.079 139 T HN 0.762 nan 8.240 nan 0.000 0.516 140 T N -0.950 113.651 114.554 0.078 0.000 2.915 140 T HA -0.084 4.266 4.350 0.001 0.000 0.269 140 T C 2.085 176.826 174.700 0.068 0.000 1.071 140 T CA 1.218 63.354 62.100 0.061 0.000 1.132 140 T CB -0.798 68.098 68.868 0.048 0.000 0.878 140 T HN 0.482 nan 8.240 nan 0.000 0.479 141 S N 1.295 117.048 115.700 0.088 0.000 2.383 141 S HA -0.076 4.394 4.470 0.001 0.000 0.227 141 S C 2.041 176.707 174.600 0.109 0.000 1.026 141 S CA 1.219 59.480 58.200 0.101 0.000 0.981 141 S CB -0.335 62.935 63.200 0.117 0.000 0.818 141 S HN 0.749 nan 8.310 nan 0.000 0.472 142 E N 0.820 121.085 120.200 0.110 0.000 2.077 142 E HA -0.137 4.213 4.350 0.001 0.000 0.193 142 E C 1.882 178.527 176.600 0.075 0.000 0.989 142 E CA 1.240 57.699 56.400 0.098 0.000 0.800 142 E CB -0.030 29.724 29.700 0.089 0.000 0.746 142 E HN 0.282 nan 8.360 nan 0.000 0.452 143 V N 1.311 121.264 119.914 0.064 0.000 2.295 143 V HA -0.276 3.845 4.120 0.001 0.000 0.246 143 V C 2.492 178.613 176.094 0.044 0.000 1.049 143 V CA 1.626 63.955 62.300 0.048 0.000 1.024 143 V CB -0.484 31.363 31.823 0.041 0.000 0.648 143 V HN 0.341 nan 8.190 nan 0.000 0.447 144 L N -0.928 120.322 121.223 0.045 0.000 2.017 144 L HA -0.202 4.139 4.340 0.001 0.000 0.208 144 L C 2.467 179.367 176.870 0.051 0.000 1.073 144 L CA 1.300 56.159 54.840 0.033 0.000 0.745 144 L CB -0.612 41.460 42.059 0.022 0.000 0.894 144 L HN 0.323 nan 8.230 nan 0.000 0.432 145 L N 0.080 121.355 121.223 0.087 0.000 2.017 145 L HA -0.203 4.137 4.340 0.001 0.000 0.208 145 L C 2.326 179.245 176.870 0.082 0.000 1.073 145 L CA 1.776 56.684 54.840 0.113 0.000 0.745 145 L CB -0.786 41.354 42.059 0.136 0.000 0.894 145 L HN 0.256 nan 8.230 nan 0.000 0.432 146 N N -0.298 118.442 118.700 0.066 0.000 2.166 146 N HA -0.179 4.561 4.740 0.001 0.000 0.186 146 N C 1.781 177.315 175.510 0.041 0.000 1.019 146 N CA 1.263 54.344 53.050 0.051 0.000 0.856 146 N CB -0.093 38.421 38.487 0.045 0.000 0.993 146 N HN 0.448 nan 8.380 nan 0.000 0.426 147 K N 0.546 120.967 120.400 0.035 0.000 2.097 147 K HA -0.081 4.239 4.320 0.001 0.000 0.205 147 K C 1.962 178.576 176.600 0.023 0.000 1.050 147 K CA 0.543 56.844 56.287 0.024 0.000 0.938 147 K CB -0.175 32.334 32.500 0.015 0.000 0.718 147 K HN 0.017 nan 8.250 nan 0.000 0.442 148 L N 1.870 123.111 121.223 0.029 0.000 2.046 148 L HA -0.163 4.177 4.340 0.001 0.000 0.208 148 L C 1.843 178.739 176.870 0.044 0.000 1.077 148 L CA 1.688 56.547 54.840 0.031 0.000 0.747 148 L CB -0.590 41.497 42.059 0.047 0.000 0.896 148 L HN 0.112 nan 8.230 nan 0.000 0.432 149 N N -0.336 118.396 118.700 0.053 0.000 2.120 149 N HA -0.239 4.501 4.740 0.001 0.000 0.188 149 N C 1.871 177.403 175.510 0.036 0.000 1.024 149 N CA 1.664 54.745 53.050 0.050 0.000 0.852 149 N CB -0.026 38.492 38.487 0.052 0.000 1.003 149 N HN 0.609 nan 8.380 nan 0.000 0.424 150 E N 0.194 120.413 120.200 0.031 0.000 2.033 150 E HA -0.097 4.254 4.350 0.001 0.000 0.189 150 E C 1.477 178.088 176.600 0.019 0.000 0.979 150 E CA 0.800 57.214 56.400 0.023 0.000 0.802 150 E CB -0.040 29.672 29.700 0.021 0.000 0.763 150 E HN 0.417 nan 8.360 nan 0.000 0.449 151 E N -0.163 120.047 120.200 0.017 0.000 2.106 151 E HA -0.140 4.210 4.350 0.001 0.000 0.192 151 E C 1.754 178.362 176.600 0.013 0.000 0.984 151 E CA 0.726 57.133 56.400 0.012 0.000 0.806 151 E CB 0.172 29.876 29.700 0.006 0.000 0.750 151 E HN 0.233 nan 8.360 nan 0.000 0.458 152 Q N 0.638 120.449 119.800 0.019 0.000 2.247 152 Q HA 0.119 4.459 4.340 0.001 0.000 0.204 152 Q C -0.247 175.768 176.000 0.026 0.000 0.872 152 Q CA 0.040 55.856 55.803 0.021 0.000 0.951 152 Q CB 0.484 29.238 28.738 0.026 0.000 1.099 152 Q HN 0.150 nan 8.270 nan 0.000 0.501 158 I N 6.165 126.754 120.570 0.032 0.000 2.337 158 I HA 0.293 4.463 4.170 0.001 0.000 0.291 158 I C 0.299 176.432 176.117 0.026 0.000 1.046 158 I CA -0.431 60.892 61.300 0.038 0.000 1.324 158 I CB 1.092 39.122 38.000 0.049 0.000 1.409 158 I HN 0.436 nan 8.210 nan 0.000 0.494 159 I N 5.726 126.308 120.570 0.020 0.000 2.321 159 I HA 0.204 4.375 4.170 0.001 0.000 0.291 159 I C 0.015 176.133 176.117 0.002 0.000 0.998 159 I CA -0.083 61.217 61.300 -0.000 0.000 1.227 159 I CB 1.270 39.257 38.000 -0.022 0.000 1.368 159 I HN 0.496 nan 8.210 nan 0.000 0.466 160 S N 5.539 121.239 115.700 -0.000 0.000 2.448 160 S HA 0.658 5.128 4.470 0.001 0.000 0.320 160 S C 0.053 174.640 174.600 -0.022 0.000 1.071 160 S CA -0.632 57.570 58.200 0.004 0.000 1.113 160 S CB 1.375 64.585 63.200 0.016 0.000 0.972 160 S HN 0.709 nan 8.310 nan 0.000 0.465 161 A N 2.915 125.711 122.820 -0.041 0.000 2.294 161 A HA 0.522 4.842 4.320 0.001 0.000 0.330 161 A C 1.206 178.753 177.584 -0.061 0.000 1.133 161 A CA -0.863 51.133 52.037 -0.069 0.000 0.836 161 A CB 0.582 19.507 19.000 -0.126 0.000 1.190 161 A HN 0.869 nan 8.150 nan 0.000 0.492 162 K N -0.198 120.161 120.400 -0.068 0.000 2.148 162 K HA -0.020 4.301 4.320 0.001 0.000 0.204 162 K C -0.231 176.298 176.600 -0.117 0.000 1.050 162 K CA 1.417 57.660 56.287 -0.073 0.000 0.942 162 K CB 0.025 32.489 32.500 -0.060 0.000 0.724 162 K HN 0.561 nan 8.250 nan 0.000 0.446 163 D N -1.742 118.573 120.400 -0.140 0.000 2.626 163 D HA 0.175 4.816 4.640 0.001 0.000 0.278 163 D C 0.467 176.657 176.300 -0.183 0.000 1.211 163 D CA -0.678 53.175 54.000 -0.245 0.000 0.903 163 D CB 1.062 41.750 40.800 -0.187 0.000 1.408 163 D HN -0.021 nan 8.370 nan 0.000 0.454 164 H N 0.610 119.708 119.070 0.047 0.000 2.387 164 H HA -0.017 4.539 4.556 0.001 0.000 0.299 164 H C 1.726 177.080 175.328 0.044 0.000 1.099 164 H CA 1.580 57.702 56.048 0.123 0.000 1.315 164 H CB -0.328 29.555 29.762 0.200 0.000 1.380 164 H HN 0.479 nan 8.280 nan 0.000 0.513 165 G N 0.750 109.621 108.800 0.118 0.000 2.408 165 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 165 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 165 G C 1.190 176.106 174.900 0.027 0.000 1.150 165 G CA 0.955 46.112 45.100 0.095 0.000 0.776 165 G HN 0.383 nan 8.290 nan 0.000 0.542 166 D N 0.529 120.903 120.400 -0.044 0.000 2.117 166 D HA -0.032 4.608 4.640 0.001 0.000 0.198 166 D C 2.777 178.954 176.300 -0.204 0.000 0.982 166 D CA 1.265 55.207 54.000 -0.097 0.000 0.828 166 D CB -0.020 40.726 40.800 -0.090 0.000 0.967 166 D HN 0.249 nan 8.370 nan 0.000 0.464 167 S N -0.072 115.438 115.700 -0.317 0.000 2.356 167 S HA -0.149 4.321 4.470 0.001 0.000 0.223 167 S C 1.642 175.781 174.600 -0.768 0.000 1.032 167 S CA 0.562 58.361 58.200 -0.667 0.000 1.005 167 S CB -0.400 62.088 63.200 -1.188 0.000 0.867 167 S HN 0.291 nan 8.310 nan 0.000 0.449 168 F N 2.674 122.219 119.950 -0.674 0.000 2.134 168 F HA -0.078 4.449 4.527 0.000 0.000 0.299 168 F C 2.228 177.830 175.800 -0.331 0.000 1.097 168 F CA 1.393 59.147 58.000 -0.410 0.000 1.264 168 F CB -0.269 38.621 39.000 -0.183 0.000 1.001 168 F HN -0.001 nan 8.300 nan 0.000 0.479 169 R N -0.567 119.696 120.500 -0.395 0.000 2.193 169 R HA -0.107 4.234 4.340 0.001 0.000 0.229 169 R C 2.029 178.102 176.300 -0.378 0.000 1.110 169 R CA 1.590 57.458 56.100 -0.387 0.000 0.988 169 R CB -0.716 29.510 30.300 -0.123 0.000 0.871 169 R HN 0.296 nan 8.270 nan 0.000 0.458 170 T N 1.449 115.791 114.554 -0.354 0.000 2.777 170 T HA -0.111 4.239 4.350 0.001 0.000 0.266 170 T C 1.674 176.204 174.700 -0.283 0.000 1.040 170 T CA 0.952 62.894 62.100 -0.264 0.000 1.141 170 T CB -0.100 68.625 68.868 -0.238 0.000 0.868 170 T HN 0.111 nan 8.240 nan 0.000 0.444 171 L N 1.326 122.296 121.223 -0.423 0.000 2.044 171 L HA 0.084 4.424 4.340 0.001 0.000 0.205 171 L C 2.429 179.058 176.870 -0.402 0.000 1.075 171 L CA 1.879 56.492 54.840 -0.379 0.000 0.747 171 L CB -0.625 41.155 42.059 -0.464 0.000 0.903 171 L HN 0.219 nan 8.230 nan 0.000 0.435 172 E N -0.586 119.147 120.200 -0.779 0.000 2.118 172 E HA -0.213 4.137 4.350 0.001 0.000 0.195 172 E C 1.778 178.334 176.600 -0.074 0.000 0.992 172 E CA 1.298 57.420 56.400 -0.462 0.000 0.804 172 E CB -0.109 29.154 29.700 -0.727 0.000 0.741 172 E HN 0.691 nan 8.360 nan 0.000 0.458 173 S N -1.192 114.424 115.700 -0.141 0.000 2.631 173 S HA 0.207 4.677 4.470 0.001 0.000 0.217 173 S C 1.340 175.926 174.600 -0.024 0.000 0.958 173 S CA 0.337 58.504 58.200 -0.055 0.000 0.920 173 S CB 0.450 63.606 63.200 -0.073 0.000 0.776 173 S HN 0.471 nan 8.310 nan 0.000 0.517 174 G N 1.826 110.620 108.800 -0.010 0.000 2.143 174 G HA2 -0.306 3.655 3.960 0.001 0.000 0.248 174 G HA3 -0.306 3.655 3.960 0.001 0.000 0.248 174 G C 0.788 175.681 174.900 -0.011 0.000 0.991 174 G CA 0.347 45.455 45.100 0.012 0.000 0.689 174 G HN 0.556 nan 8.290 nan 0.000 0.522 175 R N -0.105 120.369 120.500 -0.042 0.000 2.299 175 R HA 0.506 4.846 4.340 0.001 0.000 0.197 175 R C 1.120 177.399 176.300 -0.036 0.000 0.971 175 R CA 1.078 57.153 56.100 -0.042 0.000 1.030 175 R CB 0.250 30.513 30.300 -0.062 0.000 0.932 175 R HN 0.802 nan 8.270 nan 0.000 0.477 176 A N -0.572 122.228 122.820 -0.034 0.000 2.594 176 A HA 0.339 4.660 4.320 0.001 0.000 0.295 176 A C 0.428 178.021 177.584 0.016 0.000 1.071 176 A CA -0.730 51.299 52.037 -0.014 0.000 0.685 176 A CB 1.208 20.189 19.000 -0.031 0.000 1.285 176 A HN -0.039 nan 8.150 nan 0.000 0.405 177 V N -2.290 117.644 119.914 0.034 0.000 3.052 177 V HA 0.599 4.719 4.120 0.001 0.000 0.254 177 V C 0.642 176.785 176.094 0.082 0.000 1.100 177 V CA 1.274 63.609 62.300 0.059 0.000 1.112 177 V CB -0.439 31.408 31.823 0.040 0.000 0.738 177 V HN 2.116 nan 8.190 nan 0.000 0.469 178 A N -0.448 122.413 122.820 0.068 0.000 2.606 178 A HA 0.786 5.106 4.320 0.001 0.000 0.293 178 A C -1.424 176.253 177.584 0.156 0.000 1.082 178 A CA -0.458 51.633 52.037 0.090 0.000 0.685 178 A CB 2.241 21.246 19.000 0.008 0.000 1.284 178 A HN 0.391 nan 8.150 nan 0.000 0.408 183 D N 0.798 121.255 120.400 0.095 0.000 2.133 183 D HA -0.202 4.438 4.640 0.001 0.000 0.195 183 D C 1.637 178.100 176.300 0.271 0.000 0.997 183 D CA 1.588 55.683 54.000 0.158 0.000 0.840 183 D CB -0.374 40.537 40.800 0.185 0.000 0.947 183 D HN 0.366 nan 8.370 nan 0.000 0.452 184 A N 0.556 123.592 122.820 0.360 0.000 1.933 184 A HA -0.039 4.281 4.320 0.001 0.000 0.218 184 A C 2.540 180.230 177.584 0.176 0.000 1.175 184 A CA 1.219 53.470 52.037 0.357 0.000 0.628 184 A CB -0.854 18.513 19.000 0.612 0.000 0.814 184 A HN 0.313 nan 8.150 nan 0.000 0.444 185 L N -0.723 120.594 121.223 0.156 0.000 2.156 185 L HA -0.121 4.219 4.340 0.001 0.000 0.208 185 L C 2.483 179.309 176.870 -0.072 0.000 1.095 185 L CA 0.697 55.545 54.840 0.012 0.000 0.770 185 L CB -0.491 41.467 42.059 -0.168 0.000 0.914 185 L HN 0.372 nan 8.230 nan 0.000 0.439 186 L N -0.267 120.903 121.223 -0.088 0.000 2.046 186 L HA -0.186 4.154 4.340 0.001 0.000 0.208 186 L C 2.881 179.727 176.870 -0.040 0.000 1.077 186 L CA 1.226 56.006 54.840 -0.101 0.000 0.747 186 L CB -0.725 41.267 42.059 -0.111 0.000 0.896 186 L HN 0.238 nan 8.230 nan 0.000 0.432 187 A N 0.240 123.070 122.820 0.016 0.000 1.969 187 A HA -0.094 4.227 4.320 0.001 0.000 0.218 187 A C 2.386 179.883 177.584 -0.146 0.000 1.169 187 A CA 1.585 53.626 52.037 0.007 0.000 0.635 187 A CB -1.108 17.956 19.000 0.106 0.000 0.810 187 A HN 0.448 nan 8.150 nan 0.000 0.445 188 G N -0.526 108.152 108.800 -0.204 0.000 2.418 188 G HA2 -0.169 3.791 3.960 0.001 0.000 0.217 188 G HA3 -0.169 3.791 3.960 0.001 0.000 0.217 188 G C 1.396 176.122 174.900 -0.291 0.000 1.158 188 G CA 0.943 45.866 45.100 -0.296 0.000 0.771 188 G HN 0.451 nan 8.290 nan 0.000 0.545 189 E N 0.194 120.242 120.200 -0.254 0.000 2.107 189 E HA -0.060 4.290 4.350 0.001 0.000 0.191 189 E C 2.407 178.583 176.600 -0.706 0.000 0.982 189 E CA 0.410 56.571 56.400 -0.399 0.000 0.809 189 E CB -0.252 29.302 29.700 -0.243 0.000 0.756 189 E HN 0.491 nan 8.360 nan 0.000 0.459 190 R N 0.788 120.985 120.500 -0.505 0.000 2.120 190 R HA -0.076 4.264 4.340 0.001 0.000 0.234 190 R C 2.057 178.217 176.300 -0.232 0.000 1.123 190 R CA 1.299 57.167 56.100 -0.388 0.000 0.975 190 R CB -0.138 30.123 30.300 -0.064 0.000 0.866 190 R HN 0.101 nan 8.270 nan 0.000 0.446 191 A N 0.672 123.368 122.820 -0.207 0.000 2.121 191 A HA -0.103 4.217 4.320 0.001 0.000 0.218 191 A C 1.546 179.049 177.584 -0.136 0.000 1.154 191 A CA 1.215 53.167 52.037 -0.141 0.000 0.679 191 A CB -0.081 18.818 19.000 -0.169 0.000 0.795 191 A HN 0.350 nan 8.150 nan 0.000 0.458 192 K N -0.484 119.791 120.400 -0.209 0.000 2.353 192 K HA 0.373 4.694 4.320 0.001 0.000 0.195 192 K C 0.722 177.264 176.600 -0.096 0.000 1.031 192 K CA 0.265 56.469 56.287 -0.138 0.000 1.079 192 K CB 0.275 32.687 32.500 -0.146 0.000 0.857 192 K HN 0.402 nan 8.250 nan 0.000 0.535 193 A N 1.811 124.536 122.820 -0.159 0.000 2.448 193 A HA 0.000 4.321 4.320 0.001 0.000 0.239 193 A C 0.815 178.508 177.584 0.182 0.000 1.080 193 A CA 0.124 52.201 52.037 0.066 0.000 0.779 193 A CB 0.353 19.445 19.000 0.154 0.000 1.026 193 A HN 0.178 nan 8.150 nan 0.000 0.499 194 K N -0.100 120.464 120.400 0.272 0.000 2.148 194 K HA -0.063 4.257 4.320 0.001 0.000 0.204 194 K C 0.613 177.327 176.600 0.190 0.000 1.050 194 K CA 1.596 58.002 56.287 0.199 0.000 0.942 194 K CB 0.014 32.631 32.500 0.196 0.000 0.724 194 K HN 0.565 nan 8.250 nan 0.000 0.446 195 K N 0.399 120.968 120.400 0.280 0.000 2.752 195 K HA 0.155 4.475 4.320 0.001 0.000 0.199 195 K C -2.582 174.188 176.600 0.283 0.000 1.069 195 K CA -1.635 54.775 56.287 0.204 0.000 1.033 195 K CB 1.356 33.933 32.500 0.128 0.000 1.229 195 K HN -0.260 nan 8.250 nan 0.000 0.572 196 P HA -0.236 nan 4.420 nan 0.000 0.216 196 P C 0.261 177.699 177.300 0.230 0.000 1.157 196 P CA 1.727 64.987 63.100 0.267 0.000 0.880 196 P CB 0.121 31.898 31.700 0.128 0.000 0.791 197 D N -2.049 118.411 120.400 0.100 0.000 2.351 197 D HA -0.175 4.465 4.640 0.001 0.000 0.216 197 D C 1.488 177.748 176.300 -0.067 0.000 0.968 197 D CA 0.684 54.704 54.000 0.033 0.000 0.899 197 D CB -1.172 39.635 40.800 0.012 0.000 0.907 197 D HN 0.124 nan 8.370 nan 0.000 0.514 198 N N -1.015 117.555 118.700 -0.217 0.000 2.461 198 N HA 0.044 4.785 4.740 0.001 0.000 0.188 198 N C -1.092 173.928 175.510 -0.817 0.000 1.134 198 N CA 0.042 52.746 53.050 -0.576 0.000 0.878 198 N CB 0.227 38.232 38.487 -0.802 0.000 0.972 198 N HN 0.285 nan 8.380 nan 0.000 0.456 199 W N 0.194 121.556 121.300 0.104 0.000 2.632 199 W HA 0.470 5.129 4.660 -0.001 0.000 0.328 199 W C -0.736 175.837 176.519 0.090 0.000 1.044 199 W CA -0.969 56.449 57.345 0.121 0.000 1.225 199 W CB 1.071 30.653 29.460 0.204 0.000 1.396 199 W HN -0.214 nan 8.180 nan 0.000 0.499 200 D N 2.068 122.641 120.400 0.288 0.000 2.342 200 D HA 0.477 5.117 4.640 0.001 0.000 0.243 200 D C -0.684 175.718 176.300 0.171 0.000 1.019 200 D CA -0.600 53.507 54.000 0.178 0.000 0.864 200 D CB 2.159 43.020 40.800 0.102 0.000 1.315 200 D HN 0.195 nan 8.370 nan 0.000 0.468 201 I N 2.163 122.810 120.570 0.129 0.000 2.304 201 I HA 0.289 4.460 4.170 0.001 0.000 0.291 201 I C 0.278 176.436 176.117 0.069 0.000 1.018 201 I CA -0.653 60.707 61.300 0.099 0.000 1.260 201 I CB 0.909 38.973 38.000 0.107 0.000 1.390 201 I HN 0.093 nan 8.210 nan 0.000 0.475 202 V N 2.992 122.935 119.914 0.047 0.000 3.158 202 V HA 1.075 5.196 4.120 0.001 0.000 0.311 202 V C 0.026 176.148 176.094 0.047 0.000 1.181 202 V CA -0.380 61.943 62.300 0.038 0.000 1.054 202 V CB 1.361 33.197 31.823 0.022 0.000 1.085 202 V HN 1.024 nan 8.190 nan 0.000 0.446 203 G N 0.770 109.623 108.800 0.088 0.000 2.690 203 G HA2 -0.078 3.882 3.960 0.001 0.000 0.686 203 G HA3 -0.078 3.882 3.960 0.001 0.000 0.686 203 G C -0.797 174.256 174.900 0.255 0.000 1.277 203 G CA -0.341 44.892 45.100 0.222 0.000 0.799 203 G HN 1.106 nan 8.290 nan 0.000 0.613 204 K N 1.712 122.268 120.400 0.260 0.000 2.298 204 K HA 0.382 4.703 4.320 0.001 0.000 0.280 204 K C -2.209 174.430 176.600 0.065 0.000 1.032 204 K CA -1.270 55.080 56.287 0.105 0.000 0.958 204 K CB 0.845 33.364 32.500 0.031 0.000 0.978 204 K HN 0.252 nan 8.250 nan 0.000 0.472 205 P HA -0.048 nan 4.420 nan 0.000 0.265 205 P C 0.042 177.273 177.300 -0.115 0.000 1.193 205 P CA 0.088 63.186 63.100 -0.003 0.000 0.765 205 P CB 0.608 32.303 31.700 -0.009 0.000 0.823 206 Q N 0.712 120.412 119.800 -0.166 0.000 2.424 206 Q HA 0.086 4.426 4.340 0.001 0.000 0.204 206 Q C 0.468 176.394 176.000 -0.123 0.000 0.933 206 Q CA 0.768 56.427 55.803 -0.241 0.000 0.929 206 Q CB 0.074 28.623 28.738 -0.314 0.000 1.037 206 Q HN 0.641 nan 8.270 nan 0.000 0.511 207 S N -1.316 114.340 115.700 -0.073 0.000 2.595 207 S HA 0.397 4.867 4.470 0.001 0.000 0.270 207 S C -1.329 173.246 174.600 -0.041 0.000 1.145 207 S CA -1.035 57.134 58.200 -0.051 0.000 0.825 207 S CB 2.034 65.214 63.200 -0.034 0.000 1.107 207 S HN 0.048 nan 8.310 nan 0.000 0.461 208 Q N 0.346 120.118 119.800 -0.047 0.000 2.333 208 Q HA 0.554 4.895 4.340 0.001 0.000 0.268 208 Q C -1.390 174.578 176.000 -0.053 0.000 1.007 208 Q CA -0.298 55.471 55.803 -0.057 0.000 0.810 208 Q CB 1.336 30.032 28.738 -0.070 0.000 1.264 208 Q HN 0.757 nan 8.270 nan 0.000 0.452 209 E N 1.564 121.733 120.200 -0.052 0.000 2.266 209 E HA 0.654 5.005 4.350 0.001 0.000 0.268 209 E C -1.500 175.070 176.600 -0.049 0.000 0.879 209 E CA -0.926 55.455 56.400 -0.032 0.000 0.762 209 E CB 2.112 31.826 29.700 0.023 0.000 1.199 209 E HN 0.654 nan 8.360 nan 0.000 0.422 210 A N 2.555 125.359 122.820 -0.027 0.000 2.292 210 A HA 0.479 4.800 4.320 0.001 0.000 0.319 210 A C -1.222 176.445 177.584 0.139 0.000 1.206 210 A CA -0.493 51.541 52.037 -0.004 0.000 0.835 210 A CB 0.313 19.293 19.000 -0.032 0.000 1.164 210 A HN 0.439 nan 8.150 nan 0.000 0.505 211 Y N 0.910 121.221 120.300 0.019 0.000 2.299 211 Y HA 0.572 5.123 4.550 0.001 0.000 0.326 211 Y C 0.941 176.878 175.900 0.062 0.000 1.164 211 Y CA -0.748 57.371 58.100 0.032 0.000 1.234 211 Y CB 1.588 40.102 38.460 0.090 0.000 1.219 211 Y HN 0.826 nan 8.280 nan 0.000 0.497 212 G N 1.220 110.154 108.800 0.223 0.000 2.696 212 G HA2 0.483 4.443 3.960 0.001 0.000 0.295 212 G HA3 0.483 4.443 3.960 0.001 0.000 0.295 212 G C -1.131 173.949 174.900 0.299 0.000 1.398 212 G CA -0.612 44.631 45.100 0.239 0.000 0.920 212 G HN 0.778 nan 8.290 nan 0.000 0.492 216 R N 1.192 121.680 120.500 -0.020 0.000 2.641 216 R HA 0.319 4.660 4.340 0.001 0.000 0.269 216 R C -0.445 175.828 176.300 -0.046 0.000 1.074 216 R CA -0.412 55.644 56.100 -0.073 0.000 1.133 216 R CB 0.712 30.960 30.300 -0.086 0.000 1.029 216 R HN 0.686 nan 8.270 nan 0.000 0.488 217 K N 1.285 121.651 120.400 -0.058 0.000 2.138 217 K HA 0.039 4.360 4.320 0.001 0.000 0.251 217 K C -0.498 176.095 176.600 -0.013 0.000 1.015 217 K CA -0.612 55.656 56.287 -0.032 0.000 0.917 217 K CB 0.606 33.089 32.500 -0.028 0.000 1.021 217 K HN 0.519 nan 8.250 nan 0.000 0.485 218 D N 0.234 120.634 120.400 0.001 0.000 2.870 218 D HA -0.144 4.496 4.640 0.001 0.000 0.228 218 D C -0.897 175.411 176.300 0.012 0.000 1.147 218 D CA 1.242 55.246 54.000 0.006 0.000 0.757 218 D CB -0.863 39.936 40.800 -0.002 0.000 1.091 218 D HN 0.733 nan 8.370 nan 0.000 0.429 219 D N -0.339 120.078 120.400 0.028 0.000 2.513 219 D HA 0.143 4.783 4.640 0.001 0.000 0.295 219 D C -1.201 175.144 176.300 0.074 0.000 1.202 219 D CA -1.513 52.518 54.000 0.052 0.000 0.849 219 D CB 1.072 41.915 40.800 0.071 0.000 1.116 219 D HN 0.000 nan 8.370 nan 0.000 0.502 220 P HA -0.189 nan 4.420 nan 0.000 0.216 220 P C 1.340 178.671 177.300 0.051 0.000 1.150 220 P CA 0.974 64.099 63.100 0.042 0.000 0.837 220 P CB 0.666 32.384 31.700 0.029 0.000 0.786 221 Q N -1.664 118.177 119.800 0.069 0.000 2.079 221 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 221 Q C 2.147 178.222 176.000 0.125 0.000 0.974 221 Q CA 1.104 56.954 55.803 0.079 0.000 0.840 221 Q CB -0.475 28.309 28.738 0.076 0.000 0.898 221 Q HN 0.190 nan 8.270 nan 0.000 0.430 222 F N 1.558 121.494 119.950 -0.023 0.000 2.206 222 F HA -0.083 4.444 4.527 0.001 0.000 0.298 222 F C 2.228 177.999 175.800 -0.047 0.000 1.090 222 F CA 1.188 59.166 58.000 -0.037 0.000 1.323 222 F CB -0.013 38.968 39.000 -0.032 0.000 1.028 222 F HN -0.142 nan 8.300 nan 0.000 0.492 223 K N 0.660 121.053 120.400 -0.012 0.000 2.097 223 K HA -0.238 4.082 4.320 0.001 0.000 0.206 223 K C 2.332 178.864 176.600 -0.115 0.000 1.049 223 K CA 1.605 57.835 56.287 -0.095 0.000 0.933 223 K CB -0.252 32.242 32.500 -0.010 0.000 0.717 223 K HN 0.240 nan 8.250 nan 0.000 0.442 224 K N 0.911 121.275 120.400 -0.060 0.000 2.057 224 K HA -0.107 4.214 4.320 0.001 0.000 0.207 224 K C 1.287 177.833 176.600 -0.088 0.000 1.049 224 K CA 0.659 56.915 56.287 -0.051 0.000 0.931 224 K CB -0.265 32.226 32.500 -0.015 0.000 0.714 224 K HN 0.218 nan 8.250 nan 0.000 0.440 228 D N 0.817 121.189 120.400 -0.047 0.000 2.144 228 D HA -0.059 4.582 4.640 0.001 0.000 0.199 228 D C 1.748 178.036 176.300 -0.020 0.000 0.984 228 D CA 1.615 55.598 54.000 -0.028 0.000 0.834 228 D CB -0.168 40.614 40.800 -0.031 0.000 0.955 228 D HN 0.211 nan 8.370 nan 0.000 0.465 229 T N 0.797 115.334 114.554 -0.028 0.000 2.737 229 T HA -0.036 4.314 4.350 0.001 0.000 0.265 229 T C 2.232 176.961 174.700 0.048 0.000 1.038 229 T CA 0.506 62.608 62.100 0.004 0.000 1.144 229 T CB -0.160 68.704 68.868 -0.006 0.000 0.866 229 T HN 0.145 nan 8.240 nan 0.000 0.434 230 I N 1.442 122.054 120.570 0.069 0.000 2.226 230 I HA -0.193 3.978 4.170 0.001 0.000 0.245 230 I C 2.944 179.101 176.117 0.067 0.000 1.100 230 I CA 1.116 62.500 61.300 0.140 0.000 1.374 230 I CB -0.505 37.527 38.000 0.053 0.000 1.057 230 I HN 0.195 nan 8.210 nan 0.000 0.413 231 A N -0.009 122.826 122.820 0.024 0.000 1.908 231 A HA -0.275 4.045 4.320 0.001 0.000 0.218 231 A C 2.334 179.904 177.584 -0.024 0.000 1.181 231 A CA 1.679 53.721 52.037 0.007 0.000 0.627 231 A CB -0.622 18.381 19.000 0.006 0.000 0.818 231 A HN 0.434 nan 8.150 nan 0.000 0.445 232 Q N 0.007 119.788 119.800 -0.031 0.000 2.119 232 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 232 Q C 2.134 178.064 176.000 -0.116 0.000 0.972 232 Q CA 1.821 57.591 55.803 -0.055 0.000 0.847 232 Q CB -0.338 28.378 28.738 -0.037 0.000 0.903 232 Q HN 0.425 nan 8.270 nan 0.000 0.433 233 V N 1.260 121.081 119.914 -0.155 0.000 2.358 233 V HA -0.265 3.855 4.120 0.001 0.000 0.246 233 V C 2.419 178.263 176.094 -0.415 0.000 1.047 233 V CA 1.981 64.066 62.300 -0.360 0.000 1.035 233 V CB -0.457 31.063 31.823 -0.505 0.000 0.658 233 V HN 0.400 nan 8.190 nan 0.000 0.452 234 Q N 0.140 119.764 119.800 -0.293 0.000 2.049 234 Q HA -0.151 4.190 4.340 0.001 0.000 0.198 234 Q C 2.391 178.280 176.000 -0.185 0.000 0.971 234 Q CA 2.015 57.595 55.803 -0.371 0.000 0.833 234 Q CB -0.485 28.128 28.738 -0.209 0.000 0.896 234 Q HN 0.814 nan 8.270 nan 0.000 0.434 235 T N -1.196 113.307 114.554 -0.085 0.000 2.962 235 T HA -0.084 4.266 4.350 0.001 0.000 0.270 235 T C 2.022 176.691 174.700 -0.052 0.000 1.088 235 T CA 1.215 63.295 62.100 -0.033 0.000 1.127 235 T CB -0.230 68.630 68.868 -0.014 0.000 0.883 235 T HN 0.267 nan 8.240 nan 0.000 0.493 236 S N 0.498 116.140 115.700 -0.096 0.000 2.527 236 S HA 0.399 4.870 4.470 0.001 0.000 0.222 236 S C 1.997 176.542 174.600 -0.093 0.000 0.985 236 S CA 0.528 58.675 58.200 -0.088 0.000 0.921 236 S CB -0.633 62.504 63.200 -0.104 0.000 0.772 236 S HN 1.255 nan 8.310 nan 0.000 0.529 237 G N 0.923 109.648 108.800 -0.125 0.000 2.176 237 G HA2 -0.287 3.674 3.960 0.001 0.000 0.232 237 G HA3 -0.287 3.674 3.960 0.001 0.000 0.232 237 G C 0.603 175.401 174.900 -0.170 0.000 0.986 237 G CA 0.532 45.575 45.100 -0.095 0.000 0.643 237 G HN 0.504 nan 8.290 nan 0.000 0.522 238 E N 1.036 121.050 120.200 -0.309 0.000 2.106 238 E HA 0.261 4.611 4.350 0.001 0.000 0.192 238 E C 2.721 178.841 176.600 -0.800 0.000 0.984 238 E CA 2.290 58.391 56.400 -0.498 0.000 0.806 238 E CB -0.633 28.707 29.700 -0.599 0.000 0.750 238 E HN 0.951 nan 8.360 nan 0.000 0.458 239 A N 0.721 123.055 122.820 -0.810 0.000 1.908 239 A HA -0.259 4.062 4.320 0.001 0.000 0.218 239 A C 2.212 179.770 177.584 -0.044 0.000 1.181 239 A CA 1.924 53.536 52.037 -0.708 0.000 0.627 239 A CB -0.726 17.597 19.000 -1.128 0.000 0.818 239 A HN 0.436 nan 8.150 nan 0.000 0.445 240 E N -0.146 120.069 120.200 0.025 0.000 2.150 240 E HA -0.180 4.171 4.350 0.001 0.000 0.193 240 E C 1.886 178.710 176.600 0.374 0.000 0.985 240 E CA 1.255 57.872 56.400 0.362 0.000 0.814 240 E CB -0.080 29.790 29.700 0.282 0.000 0.752 240 E HN 0.635 nan 8.360 nan 0.000 0.466 241 K N -0.335 120.189 120.400 0.206 0.000 2.097 241 K HA -0.140 4.181 4.320 0.001 0.000 0.205 241 K C 1.789 178.660 176.600 0.451 0.000 1.050 241 K CA 1.224 57.663 56.287 0.253 0.000 0.938 241 K CB -0.117 32.475 32.500 0.154 0.000 0.718 241 K HN 0.266 nan 8.250 nan 0.000 0.442 242 W N 0.405 121.883 121.300 0.298 0.000 2.381 242 W HA -0.082 4.579 4.660 0.001 0.000 0.301 242 W C 2.007 178.938 176.519 0.687 0.000 1.205 242 W CA 0.046 57.654 57.345 0.439 0.000 1.285 242 W CB -1.168 28.531 29.460 0.398 0.000 1.133 242 W HN -0.010 nan 8.180 nan 0.000 0.521 243 F N 2.076 122.521 119.950 0.824 0.000 2.095 243 F HA -0.256 4.272 4.527 0.001 0.000 0.298 243 F C 1.914 178.048 175.800 0.556 0.000 1.104 243 F CA 2.293 60.696 58.000 0.672 0.000 1.232 243 F CB -0.497 38.765 39.000 0.437 0.000 0.987 243 F HN -0.282 nan 8.300 nan 0.000 0.475 244 D N 0.452 121.130 120.400 0.464 0.000 2.123 244 D HA -0.218 4.422 4.640 0.001 0.000 0.196 244 D C 2.195 178.531 176.300 0.061 0.000 0.992 244 D CA 1.489 55.633 54.000 0.239 0.000 0.833 244 D CB -0.455 40.497 40.800 0.253 0.000 0.954 244 D HN 0.363 nan 8.370 nan 0.000 0.455 245 K N -0.368 120.056 120.400 0.040 0.000 2.002 245 K HA -0.155 4.165 4.320 0.001 0.000 0.209 245 K C 1.927 178.265 176.600 -0.437 0.000 1.048 245 K CA 1.243 57.380 56.287 -0.250 0.000 0.930 245 K CB -0.228 32.038 32.500 -0.392 0.000 0.714 245 K HN 0.192 nan 8.250 nan 0.000 0.438 246 W N -0.953 120.304 121.300 -0.072 0.000 2.770 246 W HA 0.113 4.773 4.660 0.000 0.000 0.256 246 W C 1.149 177.227 176.519 -0.736 0.000 1.291 246 W CA -0.185 56.944 57.345 -0.359 0.000 1.396 246 W CB 0.233 29.463 29.460 -0.382 0.000 1.114 246 W HN 0.024 nan 8.180 nan 0.000 0.637 247 F N -1.038 118.703 119.950 -0.347 0.000 2.728 247 F HA 0.229 4.757 4.527 0.001 0.000 0.314 247 F C 1.517 177.159 175.800 -0.264 0.000 1.094 247 F CA 0.319 58.023 58.000 -0.494 0.000 1.217 247 F CB 0.190 38.529 39.000 -1.102 0.000 1.056 247 F HN -0.331 nan 8.300 nan 0.000 0.577 248 K N -0.417 119.958 120.400 -0.043 0.000 2.477 248 K HA 0.232 4.553 4.320 0.001 0.000 0.208 248 K C -0.202 176.396 176.600 -0.003 0.000 1.117 248 K CA 0.057 56.365 56.287 0.035 0.000 1.039 248 K CB 0.624 33.184 32.500 0.100 0.000 0.937 248 K HN 0.025 nan 8.250 nan 0.000 0.570 249 N N 1.079 119.739 118.700 -0.067 0.000 2.405 249 N HA 0.336 5.076 4.740 0.001 0.000 0.285 249 N C -3.011 172.434 175.510 -0.108 0.000 1.262 249 N CA -1.752 51.248 53.050 -0.083 0.000 0.773 249 N CB 2.046 40.464 38.487 -0.115 0.000 1.490 249 N HN -0.288 nan 8.380 nan 0.000 0.486 250 P HA 0.118 nan 4.420 nan 0.000 0.263 250 P C -0.643 176.592 177.300 -0.109 0.000 1.195 250 P CA 0.372 63.425 63.100 -0.078 0.000 0.762 250 P CB 0.258 31.924 31.700 -0.057 0.000 0.799 251 I N 1.485 122.010 120.570 -0.075 0.000 2.892 251 I HA 0.735 4.905 4.170 0.001 0.000 0.306 251 I C -2.626 173.524 176.117 0.054 0.000 1.078 251 I CA -3.407 57.877 61.300 -0.026 0.000 1.032 251 I CB 2.572 40.602 38.000 0.049 0.000 1.229 251 I HN 0.093 nan 8.210 nan 0.000 0.435 252 P HA 0.229 nan 4.420 nan 0.000 0.274 252 P C -2.349 175.092 177.300 0.236 0.000 1.256 252 P CA -1.211 61.984 63.100 0.159 0.000 0.795 252 P CB 0.146 31.938 31.700 0.153 0.000 1.038 253 P HA 0.187 nan 4.420 nan 0.000 0.262 253 P C 0.452 177.787 177.300 0.057 0.000 1.304 253 P CA 0.622 63.791 63.100 0.115 0.000 0.859 253 P CB 0.436 32.213 31.700 0.128 0.000 1.310 254 K N -0.049 120.373 120.400 0.036 0.000 2.469 254 K HA 0.122 4.443 4.320 0.001 0.000 0.204 254 K C 0.102 176.707 176.600 0.008 0.000 1.047 254 K CA -0.237 56.062 56.287 0.019 0.000 1.072 254 K CB -0.089 32.419 32.500 0.012 0.000 0.863 254 K HN -0.175 nan 8.250 nan 0.000 0.530 255 N N 1.401 120.104 118.700 0.006 0.000 2.714 255 N HA -0.184 4.556 4.740 0.001 0.000 0.250 255 N C -0.899 174.601 175.510 -0.017 0.000 1.117 255 N CA 0.473 53.517 53.050 -0.009 0.000 0.719 255 N CB -1.149 37.333 38.487 -0.009 0.000 1.081 255 N HN 0.207 nan 8.380 nan 0.000 0.557 256 L N -0.692 120.518 121.223 -0.021 0.000 2.416 256 L HA 0.439 4.779 4.340 0.001 0.000 0.262 256 L C 1.030 177.876 176.870 -0.041 0.000 1.093 256 L CA -0.772 54.054 54.840 -0.024 0.000 0.801 256 L CB 0.932 42.977 42.059 -0.023 0.000 1.191 256 L HN 0.226 nan 8.230 nan 0.000 0.459 260 F N 1.284 121.335 119.950 0.169 0.000 2.403 260 F HA 0.509 5.036 4.527 0.001 0.000 0.326 260 F C 0.815 176.817 175.800 0.336 0.000 1.081 260 F CA -0.460 57.694 58.000 0.257 0.000 1.041 260 F CB 1.215 40.444 39.000 0.382 0.000 1.234 260 F HN -0.141 nan 8.300 nan 0.000 0.503 261 E N 0.936 121.378 120.200 0.404 0.000 2.238 261 E HA 0.422 4.772 4.350 0.001 0.000 0.267 261 E C -1.514 175.167 176.600 0.135 0.000 0.887 261 E CA -0.876 55.709 56.400 0.308 0.000 0.769 261 E CB 1.822 31.576 29.700 0.090 0.000 1.187 261 E HN 0.347 nan 8.360 nan 0.000 0.416 262 L N 3.155 124.260 121.223 -0.196 0.000 2.418 262 L HA 0.229 4.570 4.340 0.001 0.000 0.274 262 L C -0.202 176.412 176.870 -0.428 0.000 1.135 262 L CA 0.289 54.657 54.840 -0.786 0.000 0.870 262 L CB 0.132 41.608 42.059 -0.971 0.000 1.154 262 L HN 0.608 nan 8.230 nan 0.000 0.462 263 S N 2.440 117.875 115.700 -0.440 0.000 2.579 263 S HA 0.102 4.572 4.470 0.001 0.000 0.275 263 S C 0.772 175.179 174.600 -0.321 0.000 1.345 263 S CA -0.411 57.594 58.200 -0.325 0.000 1.031 263 S CB 0.583 63.586 63.200 -0.329 0.000 0.892 263 S HN 0.695 nan 8.310 nan 0.000 0.529 264 D N 1.110 121.372 120.400 -0.230 0.000 2.218 264 D HA -0.045 4.595 4.640 0.001 0.000 0.204 264 D C 0.777 176.942 176.300 -0.225 0.000 0.976 264 D CA 0.992 54.874 54.000 -0.197 0.000 0.853 264 D CB -0.149 40.569 40.800 -0.137 0.000 0.939 264 D HN 0.725 nan 8.370 nan 0.000 0.481 268 A N 1.461 124.169 122.820 -0.186 0.000 1.897 268 A HA -0.075 4.246 4.320 0.001 0.000 0.215 268 A C 1.996 179.544 177.584 -0.060 0.000 1.181 268 A CA 1.241 53.218 52.037 -0.100 0.000 0.620 268 A CB -0.273 18.664 19.000 -0.106 0.000 0.821 268 A HN 0.178 nan 8.150 nan 0.000 0.443 269 L N -0.766 120.391 121.223 -0.111 0.000 2.056 269 L HA -0.018 4.323 4.340 0.001 0.000 0.207 269 L C 2.180 179.157 176.870 0.177 0.000 1.078 269 L CA 1.664 56.498 54.840 -0.010 0.000 0.749 269 L CB -0.793 41.228 42.059 -0.064 0.000 0.901 269 L HN 0.487 nan 8.230 nan 0.000 0.433 270 F N -0.438 119.507 119.950 -0.008 0.000 2.269 270 F HA -0.238 4.289 4.527 0.001 0.000 0.301 270 F C 2.320 178.119 175.800 -0.002 0.000 1.082 270 F CA 0.615 58.622 58.000 0.011 0.000 1.360 270 F CB -0.149 38.856 39.000 0.009 0.000 1.041 270 F HN 0.139 nan 8.300 nan 0.000 0.512 271 K N 0.164 120.667 120.400 0.173 0.000 2.103 271 K HA -0.124 4.196 4.320 0.001 0.000 0.204 271 K C 0.584 177.221 176.600 0.062 0.000 1.052 271 K CA 0.934 57.273 56.287 0.086 0.000 0.945 271 K CB 0.032 32.558 32.500 0.044 0.000 0.722 271 K HN 0.117 nan 8.250 nan 0.000 0.443 272 E N 1.037 121.274 120.200 0.062 0.000 2.761 272 E HA 0.197 4.547 4.350 0.001 0.000 0.266 272 E C -2.760 173.873 176.600 0.055 0.000 1.097 272 E CA -2.262 54.165 56.400 0.044 0.000 0.773 272 E CB 1.241 30.954 29.700 0.022 0.000 1.453 272 E HN -0.151 nan 8.360 nan 0.000 0.388 273 P HA -0.005 nan 4.420 nan 0.000 0.265 273 P C -1.095 176.236 177.300 0.052 0.000 1.187 273 P CA 0.288 63.437 63.100 0.081 0.000 0.766 273 P CB 0.437 32.183 31.700 0.076 0.000 0.820 274 N N 1.131 119.862 118.700 0.051 0.000 2.708 274 N HA 0.190 4.931 4.740 0.001 0.000 0.257 274 N C -1.331 174.204 175.510 0.041 0.000 1.373 274 N CA -0.759 52.312 53.050 0.036 0.000 0.843 274 N CB 1.636 40.136 38.487 0.022 0.000 1.503 274 N HN 0.199 nan 8.380 nan 0.000 0.504 275 D N -0.677 119.747 120.400 0.039 0.000 2.643 275 D HA 0.152 4.792 4.640 0.001 0.000 0.244 275 D C -0.639 175.684 176.300 0.037 0.000 1.257 275 D CA -0.228 53.803 54.000 0.052 0.000 0.831 275 D CB 0.003 40.846 40.800 0.073 0.000 1.043 275 D HN 0.366 nan 8.370 nan 0.000 0.488 276 K N 0.869 121.279 120.400 0.016 0.000 2.379 276 K HA 0.458 4.778 4.320 0.001 0.000 0.284 276 K C 0.261 176.849 176.600 -0.019 0.000 1.044 276 K CA -0.371 55.917 56.287 0.001 0.000 0.974 276 K CB 1.049 33.544 32.500 -0.008 0.000 0.962 276 K HN 0.203 nan 8.250 nan 0.000 0.474 277 A N 3.824 126.627 122.820 -0.028 0.000 2.440 277 A HA 0.128 4.448 4.320 0.001 0.000 0.251 277 A C 0.904 178.457 177.584 -0.052 0.000 1.089 277 A CA -0.414 51.585 52.037 -0.064 0.000 0.779 277 A CB 0.043 19.002 19.000 -0.070 0.000 1.022 277 A HN 0.871 nan 8.150 nan 0.000 0.492 278 L N 1.682 122.868 121.223 -0.062 0.000 2.554 278 L HA 0.050 4.391 4.340 0.001 0.000 0.226 278 L C 0.446 177.288 176.870 -0.048 0.000 1.137 278 L CA 0.291 55.099 54.840 -0.054 0.000 0.863 278 L CB -0.536 41.487 42.059 -0.062 0.000 0.985 278 L HN 0.668 nan 8.230 nan 0.000 0.451 279 N N 0.000 118.671 118.700 -0.049 0.000 1.763 279 N HA 0.000 4.740 4.740 0.001 0.000 0.220 279 N CA 0.000 53.028 53.050 -0.038 0.000 0.885 279 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 279 N HN 0.000 nan 8.380 nan 0.000 0.667