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 1npp_1_D DATA FIRST_RESID 6 DATA SEQUENCE VQELEKKWYA LQVEPGKENE AKENLLKVLE LEGLKDLVDE VIVPAEEKVV DATA SEQUENCE IRAQGKEKYR LSLKGNARDI SVLGKKGVTT FRIENGEVKV VESVEGDTcV DATA SEQUENCE NAPPISKPGQ KITcKENKTE AKIVLDNKIF PGYILIKAHM NDKLLMAIEK DATA SEQUENCE TPHVFRPVMV GGKPVPLKEE EVQNILNQIK RGVKPSKVEF EKGDQVRVIE DATA SEQUENCE GPFMNFTGTV EEVHPEKRKL TVMISIFGRM TPVELDFDQV 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.086 176.094 -0.014 0.000 1.182 6 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 6 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 7 Q N 1.943 121.734 119.800 -0.016 0.000 2.378 7 Q HA 0.207 4.546 4.340 -0.001 0.000 0.229 7 Q C 0.590 176.580 176.000 -0.017 0.000 0.882 7 Q CA 0.709 56.503 55.803 -0.015 0.000 0.936 7 Q CB 0.108 28.837 28.738 -0.014 0.000 1.092 7 Q HN 0.757 nan 8.270 nan 0.000 0.535 8 E N 1.162 121.353 120.200 -0.016 0.000 2.174 8 E HA 0.340 4.690 4.350 -0.001 0.000 0.282 8 E C -0.943 175.643 176.600 -0.024 0.000 0.992 8 E CA -1.078 55.310 56.400 -0.021 0.000 0.803 8 E CB 1.121 30.812 29.700 -0.014 0.000 1.090 8 E HN 0.139 nan 8.360 nan 0.000 0.396 9 L N 3.676 124.876 121.223 -0.039 0.000 2.500 9 L HA 0.104 4.444 4.340 -0.001 0.000 0.272 9 L C -0.173 176.684 176.870 -0.021 0.000 1.149 9 L CA 0.605 55.423 54.840 -0.036 0.000 0.897 9 L CB -0.132 41.877 42.059 -0.084 0.000 1.178 9 L HN 0.644 nan 8.230 nan 0.000 0.473 10 E N 4.834 125.036 120.200 0.003 0.000 2.383 10 E HA 0.115 4.465 4.350 -0.001 0.000 0.264 10 E C -0.321 176.297 176.600 0.030 0.000 1.050 10 E CA -0.205 56.198 56.400 0.004 0.000 0.896 10 E CB 0.866 30.566 29.700 0.001 0.000 0.982 10 E HN 0.521 nan 8.360 nan 0.000 0.424 11 K N 2.084 122.478 120.400 -0.011 0.000 2.090 11 K HA 0.363 4.682 4.320 -0.001 0.000 0.250 11 K C -0.163 176.384 176.600 -0.089 0.000 1.004 11 K CA -0.430 55.851 56.287 -0.010 0.000 0.919 11 K CB 0.949 33.403 32.500 -0.077 0.000 1.045 11 K HN 0.283 nan 8.250 nan 0.000 0.471 12 K N 0.446 120.794 120.400 -0.087 0.000 2.400 12 K HA 0.318 4.637 4.320 -0.001 0.000 0.246 12 K C -1.191 175.176 176.600 -0.388 0.000 0.995 12 K CA -0.826 55.316 56.287 -0.243 0.000 0.840 12 K CB 1.336 33.663 32.500 -0.288 0.000 1.293 12 K HN 0.393 nan 8.250 nan 0.000 0.445 13 W N 1.060 122.131 121.300 -0.382 0.000 2.315 13 W HA 0.335 4.995 4.660 -0.001 0.000 0.316 13 W C -0.473 175.712 176.519 -0.556 0.000 1.211 13 W CA 0.005 57.176 57.345 -0.290 0.000 1.201 13 W CB 0.559 29.909 29.460 -0.184 0.000 1.184 13 W HN 0.388 nan 8.180 nan 0.000 0.544 14 Y N 1.087 121.541 120.300 0.257 0.000 2.553 14 Y HA 0.620 5.169 4.550 -0.001 0.000 0.347 14 Y C 0.032 176.022 175.900 0.149 0.000 1.019 14 Y CA -1.751 56.436 58.100 0.144 0.000 1.032 14 Y CB 1.687 40.192 38.460 0.074 0.000 1.284 14 Y HN 0.412 nan 8.280 nan 0.000 0.466 15 A N 3.597 126.581 122.820 0.272 0.000 2.260 15 A HA 0.731 5.050 4.320 -0.001 0.000 0.314 15 A C -1.148 176.585 177.584 0.249 0.000 1.257 15 A CA -0.581 51.588 52.037 0.221 0.000 0.871 15 A CB 0.021 19.100 19.000 0.132 0.000 1.166 15 A HN 0.714 nan 8.150 nan 0.000 0.522 16 L N 2.591 123.958 121.223 0.240 0.000 2.295 16 L HA 0.351 4.690 4.340 -0.001 0.000 0.285 16 L C 0.105 177.080 176.870 0.175 0.000 1.035 16 L CA -0.420 54.523 54.840 0.170 0.000 0.806 16 L CB 1.430 43.562 42.059 0.121 0.000 1.214 16 L HN 0.752 nan 8.230 nan 0.000 0.426 17 Q N 3.069 122.936 119.800 0.112 0.000 2.279 17 Q HA 0.489 4.829 4.340 -0.001 0.000 0.256 17 Q C -0.517 175.505 176.000 0.037 0.000 0.937 17 Q CA -0.385 55.403 55.803 -0.024 0.000 0.933 17 Q CB 2.104 30.914 28.738 0.119 0.000 1.189 17 Q HN 0.546 nan 8.270 nan 0.000 0.417 18 V N -0.865 119.019 119.914 -0.051 0.000 3.102 18 V HA 0.483 4.603 4.120 -0.001 0.000 0.312 18 V C -0.513 175.566 176.094 -0.025 0.000 1.135 18 V CA -1.371 60.944 62.300 0.024 0.000 1.022 18 V CB 2.013 33.863 31.823 0.046 0.000 1.056 18 V HN 0.662 nan 8.190 nan 0.000 0.436 19 E N 3.118 123.328 120.200 0.016 0.000 2.606 19 E HA 0.207 4.556 4.350 -0.001 0.000 0.248 19 E C -2.476 174.080 176.600 -0.072 0.000 1.005 19 E CA -0.928 55.454 56.400 -0.030 0.000 0.946 19 E CB 0.304 29.995 29.700 -0.014 0.000 0.928 19 E HN 0.640 nan 8.360 nan 0.000 0.494 20 P HA 0.067 nan 4.420 nan 0.000 0.265 20 P C 0.522 177.783 177.300 -0.064 0.000 1.193 20 P CA 1.267 64.331 63.100 -0.061 0.000 0.765 20 P CB 0.860 32.528 31.700 -0.053 0.000 0.823 21 G N 2.665 111.435 108.800 -0.050 0.000 2.253 21 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.251 21 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.251 21 G C 0.735 175.579 174.900 -0.092 0.000 0.998 21 G CA -0.039 45.026 45.100 -0.058 0.000 0.621 21 G HN 0.501 nan 8.290 nan 0.000 0.524 22 K N 0.439 120.758 120.400 -0.135 0.000 2.618 22 K HA 0.360 4.680 4.320 -0.001 0.000 0.207 22 K C 1.397 177.926 176.600 -0.117 0.000 1.058 22 K CA 0.298 56.456 56.287 -0.215 0.000 1.086 22 K CB 0.727 32.901 32.500 -0.543 0.000 0.827 22 K HN 0.437 nan 8.250 nan 0.000 0.481 23 E N 0.809 120.983 120.200 -0.044 0.000 2.118 23 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 23 E C 1.251 177.867 176.600 0.027 0.000 0.992 23 E CA 1.502 57.908 56.400 0.010 0.000 0.804 23 E CB -0.208 29.515 29.700 0.038 0.000 0.741 23 E HN 0.392 nan 8.360 nan 0.000 0.458 24 N N 0.147 118.856 118.700 0.015 0.000 2.188 24 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 24 N C 1.487 177.019 175.510 0.037 0.000 1.018 24 N CA 0.980 54.047 53.050 0.028 0.000 0.858 24 N CB 0.005 38.503 38.487 0.019 0.000 0.989 24 N HN 0.121 nan 8.380 nan 0.000 0.426 25 E N 0.767 120.984 120.200 0.027 0.000 2.152 25 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 25 E C 1.956 178.634 176.600 0.130 0.000 0.983 25 E CA 0.851 57.297 56.400 0.077 0.000 0.818 25 E CB -0.098 29.649 29.700 0.079 0.000 0.758 25 E HN 0.353 nan 8.360 nan 0.000 0.467 26 A N 1.300 124.191 122.820 0.118 0.000 1.902 26 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 26 A C 2.085 179.725 177.584 0.094 0.000 1.181 26 A CA 1.803 53.923 52.037 0.139 0.000 0.623 26 A CB -0.435 18.639 19.000 0.123 0.000 0.818 26 A HN 0.150 nan 8.150 nan 0.000 0.443 27 K N -0.512 119.934 120.400 0.078 0.000 2.032 27 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 27 K C 1.808 178.443 176.600 0.060 0.000 1.048 27 K CA 1.690 58.018 56.287 0.069 0.000 0.927 27 K CB -0.122 32.418 32.500 0.067 0.000 0.712 27 K HN 0.335 nan 8.250 nan 0.000 0.441 28 E N 0.771 121.006 120.200 0.058 0.000 2.106 28 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 28 E C 1.787 178.415 176.600 0.047 0.000 0.984 28 E CA 0.852 57.282 56.400 0.049 0.000 0.806 28 E CB -0.331 29.398 29.700 0.047 0.000 0.750 28 E HN 0.379 nan 8.360 nan 0.000 0.458 29 N N 0.906 119.640 118.700 0.058 0.000 2.188 29 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 29 N C 1.922 177.452 175.510 0.034 0.000 1.018 29 N CA 0.383 53.458 53.050 0.043 0.000 0.858 29 N CB -0.315 38.200 38.487 0.047 0.000 0.989 29 N HN 0.163 nan 8.380 nan 0.000 0.426 30 L N 0.813 122.062 121.223 0.042 0.000 2.027 30 L HA -0.074 4.265 4.340 -0.001 0.000 0.206 30 L C 1.963 178.850 176.870 0.027 0.000 1.074 30 L CA 1.005 55.865 54.840 0.034 0.000 0.745 30 L CB -0.309 41.776 42.059 0.044 0.000 0.898 30 L HN 0.146 nan 8.230 nan 0.000 0.433 31 L N -0.251 120.991 121.223 0.032 0.000 2.042 31 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 31 L C 2.615 179.497 176.870 0.020 0.000 1.076 31 L CA 1.533 56.389 54.840 0.027 0.000 0.749 31 L CB -0.573 41.504 42.059 0.030 0.000 0.893 31 L HN 0.259 nan 8.230 nan 0.000 0.432 32 K N -0.417 119.995 120.400 0.020 0.000 2.097 32 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 32 K C 2.045 178.651 176.600 0.009 0.000 1.049 32 K CA 1.025 57.321 56.287 0.014 0.000 0.933 32 K CB -0.173 32.336 32.500 0.014 0.000 0.717 32 K HN 0.108 nan 8.250 nan 0.000 0.442 33 V N 1.806 121.725 119.914 0.009 0.000 2.358 33 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 33 V C 2.159 178.255 176.094 0.003 0.000 1.047 33 V CA 1.464 63.766 62.300 0.003 0.000 1.035 33 V CB -0.357 31.466 31.823 0.001 0.000 0.658 33 V HN 0.272 nan 8.190 nan 0.000 0.452 34 L N -0.064 121.163 121.223 0.006 0.000 2.042 34 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 34 L C 2.603 179.476 176.870 0.005 0.000 1.076 34 L CA 2.038 56.881 54.840 0.005 0.000 0.749 34 L CB -0.597 41.467 42.059 0.008 0.000 0.893 34 L HN 0.402 nan 8.230 nan 0.000 0.432 35 E N 0.477 120.681 120.200 0.007 0.000 2.047 35 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 35 E C 2.204 178.807 176.600 0.004 0.000 0.987 35 E CA 1.163 57.567 56.400 0.007 0.000 0.799 35 E CB -0.154 29.552 29.700 0.009 0.000 0.752 35 E HN 0.176 nan 8.360 nan 0.000 0.449 36 L N 0.861 122.086 121.223 0.003 0.000 2.046 36 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 36 L C 1.665 178.535 176.870 -0.000 0.000 1.077 36 L CA 1.695 56.536 54.840 0.001 0.000 0.747 36 L CB -0.771 41.289 42.059 0.000 0.000 0.896 36 L HN 0.286 nan 8.230 nan 0.000 0.432 37 E N -0.371 119.828 120.200 -0.001 0.000 2.476 37 E HA 0.068 4.418 4.350 -0.001 0.000 0.191 37 E C 1.057 177.656 176.600 -0.002 0.000 1.064 37 E CA 0.628 57.026 56.400 -0.003 0.000 0.866 37 E CB 0.002 29.699 29.700 -0.006 0.000 0.952 37 E HN 0.506 nan 8.360 nan 0.000 0.492 38 G N 1.747 110.548 108.800 0.000 0.000 2.246 38 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.273 38 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.273 38 G C 0.602 175.504 174.900 0.002 0.000 1.055 38 G CA 0.408 45.509 45.100 0.001 0.000 0.851 38 G HN 0.350 nan 8.290 nan 0.000 0.500 39 L N -1.350 119.875 121.223 0.003 0.000 2.858 39 L HA 0.240 4.579 4.340 -0.001 0.000 0.251 39 L C 2.437 179.310 176.870 0.006 0.000 1.149 39 L CA 0.011 54.854 54.840 0.004 0.000 0.955 39 L CB -0.017 42.043 42.059 0.001 0.000 1.289 39 L HN 0.176 nan 8.230 nan 0.000 0.542 40 K N 0.639 121.042 120.400 0.005 0.000 2.127 40 K HA -0.268 4.051 4.320 -0.001 0.000 0.208 40 K C 1.338 177.941 176.600 0.004 0.000 1.047 40 K CA 2.032 58.323 56.287 0.006 0.000 0.927 40 K CB -0.129 32.375 32.500 0.007 0.000 0.716 40 K HN 0.166 nan 8.250 nan 0.000 0.450 41 D N 0.302 120.704 120.400 0.003 0.000 2.310 41 D HA -0.098 4.542 4.640 -0.001 0.000 0.212 41 D C 1.159 177.460 176.300 0.002 0.000 0.965 41 D CA 0.529 54.529 54.000 -0.001 0.000 0.879 41 D CB 0.188 40.985 40.800 -0.005 0.000 0.921 41 D HN -0.025 nan 8.370 nan 0.000 0.510 42 L N -0.330 120.902 121.223 0.015 0.000 2.558 42 L HA 0.193 4.533 4.340 -0.001 0.000 0.225 42 L C -0.036 176.850 176.870 0.027 0.000 1.128 42 L CA 0.298 55.162 54.840 0.040 0.000 0.868 42 L CB 0.417 42.513 42.059 0.062 0.000 1.006 42 L HN -0.146 nan 8.230 nan 0.000 0.454 43 V N -0.736 119.179 119.914 0.002 0.000 2.487 43 V HA 0.303 4.422 4.120 -0.001 0.000 0.298 43 V C 0.071 176.143 176.094 -0.036 0.000 1.028 43 V CA -0.586 61.704 62.300 -0.017 0.000 0.860 43 V CB 1.911 33.731 31.823 -0.006 0.000 0.991 43 V HN -0.017 nan 8.190 nan 0.000 0.427 44 D N 1.872 122.224 120.400 -0.081 0.000 2.392 44 D HA 0.181 4.820 4.640 -0.001 0.000 0.206 44 D C 0.385 176.641 176.300 -0.073 0.000 1.046 44 D CA 0.643 54.596 54.000 -0.079 0.000 0.865 44 D CB 0.799 41.536 40.800 -0.106 0.000 0.969 44 D HN 0.624 nan 8.370 nan 0.000 0.509 45 E N 0.197 120.336 120.200 -0.102 0.000 2.321 45 E HA 0.396 4.745 4.350 -0.001 0.000 0.278 45 E C -1.177 175.451 176.600 0.046 0.000 0.902 45 E CA -0.591 55.797 56.400 -0.021 0.000 0.758 45 E CB 3.280 32.954 29.700 -0.042 0.000 1.213 45 E HN -0.288 nan 8.360 nan 0.000 0.426 46 V N 3.904 123.878 119.914 0.101 0.000 2.462 46 V HA 0.451 4.571 4.120 -0.001 0.000 0.288 46 V C -0.459 175.720 176.094 0.140 0.000 1.020 46 V CA -0.441 61.931 62.300 0.121 0.000 0.857 46 V CB 1.043 32.916 31.823 0.083 0.000 1.013 46 V HN 0.567 nan 8.190 nan 0.000 0.431 47 I N 4.327 125.006 120.570 0.183 0.000 2.465 47 I HA 0.489 4.659 4.170 -0.001 0.000 0.291 47 I C -0.379 175.815 176.117 0.128 0.000 1.014 47 I CA -1.016 60.376 61.300 0.152 0.000 1.093 47 I CB 2.512 40.616 38.000 0.173 0.000 1.267 47 I HN 0.249 nan 8.210 nan 0.000 0.431 48 V N 7.834 127.812 119.914 0.106 0.000 2.385 48 V HA 0.210 4.329 4.120 -0.001 0.000 0.269 48 V C -1.801 174.358 176.094 0.108 0.000 1.043 48 V CA -1.357 61.008 62.300 0.108 0.000 0.906 48 V CB 0.843 32.720 31.823 0.090 0.000 0.995 48 V HN 0.584 nan 8.190 nan 0.000 0.467 49 P HA 0.284 nan 4.420 nan 0.000 0.235 49 P C -0.403 177.039 177.300 0.238 0.000 1.765 49 P CA 0.365 63.553 63.100 0.148 0.000 1.034 49 P CB 0.373 32.117 31.700 0.073 0.000 1.984 50 A N 1.187 124.096 122.820 0.149 0.000 2.498 50 A HA 0.466 4.786 4.320 -0.001 0.000 0.298 50 A C -0.440 177.188 177.584 0.073 0.000 1.075 50 A CA -0.848 51.256 52.037 0.111 0.000 0.714 50 A CB 1.436 20.484 19.000 0.081 0.000 1.299 50 A HN 0.286 nan 8.150 nan 0.000 0.407 51 E N 0.775 121.002 120.200 0.044 0.000 2.354 51 E HA 0.241 4.591 4.350 -0.001 0.000 0.269 51 E C -0.629 175.983 176.600 0.020 0.000 1.036 51 E CA -0.108 56.309 56.400 0.027 0.000 0.876 51 E CB 0.527 30.232 29.700 0.008 0.000 1.009 51 E HN 0.583 nan 8.360 nan 0.000 0.416 52 E N 3.395 123.606 120.200 0.017 0.000 2.229 52 E HA 0.220 4.570 4.350 -0.001 0.000 0.283 52 E C -0.577 176.024 176.600 0.002 0.000 1.030 52 E CA -0.077 56.329 56.400 0.011 0.000 0.836 52 E CB 1.305 31.012 29.700 0.012 0.000 1.068 52 E HN 0.256 nan 8.360 nan 0.000 0.401 53 K N 1.298 121.696 120.400 -0.004 0.000 2.400 53 K HA 0.536 4.855 4.320 -0.001 0.000 0.246 53 K C -1.083 175.504 176.600 -0.021 0.000 0.995 53 K CA -1.017 55.264 56.287 -0.010 0.000 0.840 53 K CB 2.265 34.761 32.500 -0.007 0.000 1.293 53 K HN 0.178 nan 8.250 nan 0.000 0.445 54 V N 2.059 121.956 119.914 -0.029 0.000 2.347 54 V HA 0.238 4.357 4.120 -0.001 0.000 0.280 54 V C -0.378 175.682 176.094 -0.056 0.000 1.021 54 V CA -0.886 61.380 62.300 -0.057 0.000 0.847 54 V CB 1.437 33.214 31.823 -0.076 0.000 0.990 54 V HN 0.408 nan 8.190 nan 0.000 0.444 55 V N 6.895 126.766 119.914 -0.071 0.000 2.370 55 V HA 0.472 4.592 4.120 -0.001 0.000 0.279 55 V C -0.038 175.989 176.094 -0.112 0.000 1.029 55 V CA -0.291 61.975 62.300 -0.057 0.000 0.870 55 V CB 1.594 33.391 31.823 -0.043 0.000 0.984 55 V HN 0.675 nan 8.190 nan 0.000 0.451 56 I N 6.510 127.033 120.570 -0.078 0.000 2.354 56 I HA 0.568 4.738 4.170 -0.001 0.000 0.292 56 I C 0.132 176.237 176.117 -0.019 0.000 0.989 56 I CA -0.456 60.765 61.300 -0.132 0.000 1.188 56 I CB 1.148 39.099 38.000 -0.082 0.000 1.342 56 I HN 0.512 nan 8.210 nan 0.000 0.457 57 R N 5.006 125.496 120.500 -0.017 0.000 2.807 57 R HA 0.882 5.222 4.340 -0.001 0.000 0.276 57 R C -1.199 175.149 176.300 0.079 0.000 0.979 57 R CA -1.121 54.994 56.100 0.025 0.000 0.928 57 R CB 2.376 32.679 30.300 0.005 0.000 1.191 57 R HN 0.631 nan 8.270 nan 0.000 0.471 58 A N 1.539 124.398 122.820 0.065 0.000 2.375 58 A HA 0.288 4.607 4.320 -0.001 0.000 0.295 58 A C -0.471 177.139 177.584 0.044 0.000 1.066 58 A CA -0.631 51.452 52.037 0.077 0.000 0.722 58 A CB 1.076 20.127 19.000 0.086 0.000 1.206 58 A HN 0.854 nan 8.150 nan 0.000 0.435 59 Q N 1.392 121.217 119.800 0.043 0.000 2.443 59 Q HA -0.282 4.058 4.340 -0.001 0.000 0.337 59 Q C 1.190 177.201 176.000 0.018 0.000 1.401 59 Q CA 1.383 57.203 55.803 0.028 0.000 0.943 59 Q CB -1.696 27.055 28.738 0.022 0.000 1.177 59 Q HN 2.480 nan 8.270 nan 0.000 0.394 60 G N -0.451 108.360 108.800 0.018 0.000 2.304 60 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.252 60 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.252 60 G C 0.021 174.922 174.900 0.001 0.000 1.014 60 G CA 0.622 45.727 45.100 0.009 0.000 0.619 60 G HN 0.417 nan 8.290 nan 0.000 0.525 61 K N 1.586 121.986 120.400 -0.001 0.000 2.185 61 K HA 0.590 4.910 4.320 -0.001 0.000 0.269 61 K C -0.171 176.415 176.600 -0.023 0.000 0.987 61 K CA -0.844 55.434 56.287 -0.015 0.000 0.865 61 K CB 2.270 34.758 32.500 -0.022 0.000 1.090 61 K HN 0.442 nan 8.250 nan 0.000 0.450 62 E N 2.603 122.782 120.200 -0.036 0.000 2.417 62 E HA -0.063 4.286 4.350 -0.001 0.000 0.261 62 E C -0.041 176.502 176.600 -0.095 0.000 1.000 62 E CA -0.013 56.358 56.400 -0.048 0.000 0.919 62 E CB 0.561 30.233 29.700 -0.047 0.000 0.955 62 E HN 0.430 nan 8.360 nan 0.000 0.455 63 K N 3.326 123.658 120.400 -0.113 0.000 2.350 63 K HA 0.106 4.426 4.320 -0.001 0.000 0.196 63 K C -0.429 175.775 176.600 -0.660 0.000 1.084 63 K CA 0.529 56.629 56.287 -0.312 0.000 0.967 63 K CB 0.645 33.051 32.500 -0.156 0.000 0.950 63 K HN 0.458 nan 8.250 nan 0.000 0.512 64 Y N -0.272 120.014 120.300 -0.023 0.000 2.571 64 Y HA 0.420 4.970 4.550 -0.001 0.000 0.341 64 Y C -0.558 175.315 175.900 -0.045 0.000 1.076 64 Y CA -1.132 56.951 58.100 -0.028 0.000 1.029 64 Y CB 2.105 40.550 38.460 -0.024 0.000 1.308 64 Y HN -0.231 nan 8.280 nan 0.000 0.461 65 R N 3.129 123.710 120.500 0.135 0.000 2.625 65 R HA 0.641 4.980 4.340 -0.001 0.000 0.286 65 R C -2.313 174.021 176.300 0.057 0.000 1.406 65 R CA -0.183 55.950 56.100 0.055 0.000 1.052 65 R CB 0.399 30.709 30.300 0.017 0.000 1.203 65 R HN 0.752 nan 8.270 nan 0.000 0.502 66 L N 1.497 122.741 121.223 0.036 0.000 2.319 66 L HA 0.551 4.890 4.340 -0.001 0.000 0.267 66 L C 0.236 177.105 176.870 -0.002 0.000 1.011 66 L CA -1.276 53.575 54.840 0.018 0.000 0.818 66 L CB 2.147 44.205 42.059 -0.003 0.000 1.316 66 L HN 0.445 nan 8.230 nan 0.000 0.432 67 S N 0.836 116.534 115.700 -0.003 0.000 2.560 67 S HA 0.055 4.525 4.470 -0.001 0.000 0.284 67 S C 0.755 175.349 174.600 -0.010 0.000 1.327 67 S CA -0.468 57.728 58.200 -0.006 0.000 1.055 67 S CB 1.004 64.200 63.200 -0.005 0.000 0.868 67 S HN 0.482 nan 8.310 nan 0.000 0.506 68 L N 2.600 123.818 121.223 -0.008 0.000 2.179 68 L HA 0.150 4.490 4.340 -0.001 0.000 0.208 68 L C 0.428 177.294 176.870 -0.006 0.000 1.096 68 L CA 1.604 56.439 54.840 -0.009 0.000 0.779 68 L CB -0.097 41.959 42.059 -0.006 0.000 0.922 68 L HN 0.334 nan 8.230 nan 0.000 0.443 69 K N 0.703 121.101 120.400 -0.003 0.000 2.130 69 K HA 0.700 5.020 4.320 -0.001 0.000 0.268 69 K C 0.105 176.702 176.600 -0.005 0.000 0.983 69 K CA 0.198 56.483 56.287 -0.002 0.000 0.893 69 K CB 1.019 33.520 32.500 0.001 0.000 1.066 69 K HN 0.290 nan 8.250 nan 0.000 0.450 70 G N 1.661 110.458 108.800 -0.005 0.000 2.356 70 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.288 70 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.288 70 G C -1.311 173.585 174.900 -0.007 0.000 1.302 70 G CA -1.128 43.968 45.100 -0.006 0.000 0.887 70 G HN 0.527 nan 8.290 nan 0.000 0.521 71 N N 0.328 119.023 118.700 -0.008 0.000 2.482 71 N HA 0.497 5.237 4.740 -0.001 0.000 0.260 71 N C 0.670 176.173 175.510 -0.010 0.000 1.236 71 N CA 0.372 53.417 53.050 -0.009 0.000 0.938 71 N CB 1.026 39.507 38.487 -0.009 0.000 1.128 71 N HN 0.976 nan 8.380 nan 0.000 0.448 72 A N 1.784 124.598 122.820 -0.009 0.000 2.548 72 A HA 0.137 4.457 4.320 -0.001 0.000 0.247 72 A C 0.041 177.617 177.584 -0.013 0.000 1.067 72 A CA 0.573 52.605 52.037 -0.009 0.000 0.757 72 A CB -0.086 18.910 19.000 -0.006 0.000 0.996 72 A HN 0.665 nan 8.150 nan 0.000 0.504 73 R N 1.849 122.340 120.500 -0.016 0.000 2.621 73 R HA 0.464 4.804 4.340 -0.001 0.000 0.284 73 R C -1.795 174.492 176.300 -0.022 0.000 0.998 73 R CA -0.777 55.306 56.100 -0.027 0.000 0.895 73 R CB 2.006 32.280 30.300 -0.043 0.000 1.195 73 R HN 0.672 nan 8.270 nan 0.000 0.450 74 D N 1.877 122.260 120.400 -0.028 0.000 2.192 74 D HA 0.477 5.117 4.640 -0.001 0.000 0.246 74 D C -0.784 175.488 176.300 -0.046 0.000 1.042 74 D CA -0.251 53.739 54.000 -0.017 0.000 0.847 74 D CB 1.615 42.406 40.800 -0.016 0.000 1.186 74 D HN 0.213 nan 8.370 nan 0.000 0.461 75 I N 1.054 121.612 120.570 -0.020 0.000 2.478 75 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 75 I C -0.407 175.732 176.117 0.037 0.000 1.042 75 I CA -0.389 60.861 61.300 -0.083 0.000 1.067 75 I CB 2.036 39.910 38.000 -0.210 0.000 1.233 75 I HN 0.062 nan 8.210 nan 0.000 0.431 76 S N 4.979 120.689 115.700 0.017 0.000 2.475 76 S HA 0.848 5.318 4.470 -0.001 0.000 0.298 76 S C -0.374 174.304 174.600 0.130 0.000 1.119 76 S CA -0.731 57.502 58.200 0.055 0.000 1.085 76 S CB 1.730 64.942 63.200 0.019 0.000 1.028 76 S HN 0.463 nan 8.310 nan 0.000 0.489 77 V N 1.223 121.225 119.914 0.147 0.000 2.876 77 V HA 0.630 4.750 4.120 -0.001 0.000 0.312 77 V C -0.768 175.386 176.094 0.099 0.000 1.085 77 V CA -1.093 61.312 62.300 0.175 0.000 0.945 77 V CB 1.404 33.377 31.823 0.251 0.000 1.017 77 V HN 0.762 nan 8.190 nan 0.000 0.428 78 L N 3.337 124.609 121.223 0.082 0.000 2.281 78 L HA 0.735 5.075 4.340 -0.001 0.000 0.285 78 L C 0.998 177.898 176.870 0.050 0.000 1.074 78 L CA 0.473 55.343 54.840 0.050 0.000 0.817 78 L CB 1.123 43.206 42.059 0.039 0.000 1.168 78 L HN 1.075 nan 8.230 nan 0.000 0.434 79 G N 1.854 110.677 108.800 0.039 0.000 3.039 79 G HA2 0.175 4.134 3.960 -0.001 0.000 0.159 79 G HA3 0.175 4.134 3.960 -0.001 0.000 0.159 79 G C 0.545 175.460 174.900 0.024 0.000 1.284 79 G CA -0.320 44.803 45.100 0.038 0.000 0.996 79 G HN 0.611 nan 8.290 nan 0.000 0.592 80 K N -0.401 120.011 120.400 0.021 0.000 2.057 80 K HA 0.033 4.353 4.320 -0.001 0.000 0.206 80 K C 2.085 178.691 176.600 0.010 0.000 1.050 80 K CA 1.254 57.550 56.287 0.015 0.000 0.935 80 K CB -0.114 32.394 32.500 0.014 0.000 0.715 80 K HN 0.292 nan 8.250 nan 0.000 0.439 81 K N -1.506 118.898 120.400 0.007 0.000 2.370 81 K HA 0.173 4.493 4.320 -0.001 0.000 0.194 81 K C 0.586 177.186 176.600 -0.000 0.000 1.070 81 K CA 0.297 56.586 56.287 0.002 0.000 0.998 81 K CB 1.527 34.026 32.500 -0.001 0.000 0.911 81 K HN 0.295 nan 8.250 nan 0.000 0.533 82 G N 0.120 108.920 108.800 -0.000 0.000 2.552 82 G HA2 0.158 4.118 3.960 -0.001 0.000 0.137 82 G HA3 0.158 4.118 3.960 -0.001 0.000 0.137 82 G C -1.630 173.267 174.900 -0.005 0.000 1.135 82 G CA -0.725 44.373 45.100 -0.004 0.000 1.047 82 G HN -0.145 nan 8.290 nan 0.000 0.501 83 V N 0.961 120.865 119.914 -0.017 0.000 2.472 83 V HA 0.695 4.815 4.120 -0.001 0.000 0.290 83 V C -0.097 175.955 176.094 -0.070 0.000 1.037 83 V CA -0.250 62.034 62.300 -0.026 0.000 0.908 83 V CB 1.466 33.276 31.823 -0.022 0.000 0.985 83 V HN 0.704 nan 8.190 nan 0.000 0.454 84 T N 2.994 117.489 114.554 -0.097 0.000 2.809 84 T HA 0.449 4.799 4.350 -0.001 0.000 0.284 84 T C -0.209 174.309 174.700 -0.305 0.000 0.992 84 T CA -0.300 61.647 62.100 -0.255 0.000 0.957 84 T CB 1.323 69.985 68.868 -0.342 0.000 0.942 84 T HN 0.706 nan 8.240 nan 0.000 0.439 85 T N 3.928 118.280 114.554 -0.335 0.000 2.779 85 T HA 0.634 4.984 4.350 -0.001 0.000 0.280 85 T C -0.759 173.750 174.700 -0.319 0.000 0.987 85 T CA -0.391 61.579 62.100 -0.216 0.000 0.966 85 T CB 0.358 69.166 68.868 -0.100 0.000 0.933 85 T HN 0.303 nan 8.240 nan 0.000 0.442 86 F N 1.738 121.675 119.950 -0.022 0.000 2.470 86 F HA 0.663 5.190 4.527 -0.001 0.000 0.329 86 F C 0.671 176.451 175.800 -0.034 0.000 1.072 86 F CA -1.193 56.794 58.000 -0.022 0.000 0.989 86 F CB 1.511 40.501 39.000 -0.017 0.000 1.193 86 F HN 0.252 nan 8.300 nan 0.000 0.481 87 R N 2.746 123.350 120.500 0.174 0.000 2.480 87 R HA 0.672 5.012 4.340 -0.001 0.000 0.306 87 R C -1.793 174.546 176.300 0.065 0.000 0.958 87 R CA -0.453 55.694 56.100 0.079 0.000 0.861 87 R CB 1.038 31.362 30.300 0.040 0.000 1.171 87 R HN 0.752 nan 8.270 nan 0.000 0.445 88 I N 4.632 125.220 120.570 0.030 0.000 2.355 88 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 88 I C -0.528 175.591 176.117 0.004 0.000 0.999 88 I CA -0.343 60.963 61.300 0.011 0.000 1.163 88 I CB 1.552 39.547 38.000 -0.009 0.000 1.316 88 I HN 0.697 nan 8.210 nan 0.000 0.454 89 E N 6.567 126.770 120.200 0.006 0.000 2.363 89 E HA 0.305 4.655 4.350 -0.001 0.000 0.281 89 E C -0.847 175.753 176.600 0.001 0.000 0.953 89 E CA -0.742 55.659 56.400 0.001 0.000 0.778 89 E CB 1.393 31.095 29.700 0.002 0.000 1.220 89 E HN 0.541 nan 8.360 nan 0.000 0.431 90 N N 1.928 120.627 118.700 -0.002 0.000 2.735 90 N HA -0.226 4.513 4.740 -0.001 0.000 0.248 90 N C 0.759 176.267 175.510 -0.002 0.000 1.083 90 N CA 1.699 54.747 53.050 -0.003 0.000 0.703 90 N CB -1.501 36.984 38.487 -0.004 0.000 1.005 90 N HN 1.262 nan 8.380 nan 0.000 0.550 91 G N -0.606 108.194 108.800 -0.002 0.000 2.155 91 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 91 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 91 G C -0.129 174.772 174.900 0.000 0.000 0.983 91 G CA 1.107 46.206 45.100 -0.001 0.000 0.676 91 G HN 0.906 nan 8.290 nan 0.000 0.528 92 E N -1.419 118.782 120.200 0.002 0.000 2.416 92 E HA 0.761 5.111 4.350 -0.001 0.000 0.273 92 E C -1.011 175.596 176.600 0.013 0.000 0.935 92 E CA -1.246 55.158 56.400 0.006 0.000 0.784 92 E CB 2.490 32.194 29.700 0.007 0.000 1.301 92 E HN 0.366 nan 8.360 nan 0.000 0.454 93 V N 0.901 120.828 119.914 0.021 0.000 2.656 93 V HA 0.565 4.685 4.120 -0.001 0.000 0.307 93 V C -0.492 175.645 176.094 0.073 0.000 1.051 93 V CA -0.723 61.602 62.300 0.041 0.000 0.893 93 V CB 1.443 33.273 31.823 0.013 0.000 0.999 93 V HN 0.837 nan 8.190 nan 0.000 0.426 94 K N 2.037 122.504 120.400 0.112 0.000 2.522 94 K HA 0.827 5.147 4.320 -0.001 0.000 0.275 94 K C -1.842 174.856 176.600 0.163 0.000 1.006 94 K CA -0.940 55.417 56.287 0.117 0.000 0.890 94 K CB 2.260 34.795 32.500 0.059 0.000 1.475 94 K HN 0.220 nan 8.250 nan 0.000 0.441 95 V N 2.251 122.221 119.914 0.095 0.000 2.432 95 V HA 0.073 4.192 4.120 -0.001 0.000 0.275 95 V C 0.809 176.866 176.094 -0.061 0.000 1.043 95 V CA -0.431 61.842 62.300 -0.046 0.000 0.925 95 V CB 1.324 33.078 31.823 -0.116 0.000 0.985 95 V HN 0.733 nan 8.190 nan 0.000 0.466 96 V N 3.667 123.525 119.914 -0.092 0.000 2.685 96 V HA 0.158 4.277 4.120 -0.001 0.000 0.244 96 V C 0.631 176.675 176.094 -0.082 0.000 1.054 96 V CA 1.050 63.312 62.300 -0.063 0.000 1.076 96 V CB 0.057 31.851 31.823 -0.047 0.000 0.725 96 V HN 0.977 nan 8.190 nan 0.000 0.467 97 E N -1.397 118.725 120.200 -0.130 0.000 2.380 97 E HA 0.538 4.887 4.350 -0.001 0.000 0.281 97 E C -1.032 175.475 176.600 -0.156 0.000 0.999 97 E CA -0.159 56.173 56.400 -0.114 0.000 0.800 97 E CB 2.211 31.861 29.700 -0.083 0.000 1.228 97 E HN 0.035 nan 8.360 nan 0.000 0.436 98 S N 1.278 116.908 115.700 -0.117 0.000 2.752 98 S HA 0.580 5.049 4.470 -0.001 0.000 0.284 98 S C -0.938 173.619 174.600 -0.071 0.000 1.189 98 S CA -0.149 57.980 58.200 -0.118 0.000 0.835 98 S CB 0.974 64.092 63.200 -0.136 0.000 1.192 98 S HN 0.837 nan 8.310 nan 0.000 0.506 99 V N 0.648 120.529 119.914 -0.056 0.000 3.264 99 V HA 0.540 4.660 4.120 -0.001 0.000 0.304 99 V C 0.408 176.485 176.094 -0.028 0.000 1.086 99 V CA -0.403 61.875 62.300 -0.036 0.000 1.090 99 V CB 0.410 32.218 31.823 -0.025 0.000 1.112 99 V HN 0.981 nan 8.190 nan 0.000 0.472 100 E N 1.203 121.390 120.200 -0.021 0.000 2.465 100 E HA 0.384 4.734 4.350 -0.001 0.000 0.260 100 E C 1.060 177.652 176.600 -0.013 0.000 0.980 100 E CA 0.824 57.214 56.400 -0.016 0.000 0.927 100 E CB 0.050 29.742 29.700 -0.012 0.000 0.934 100 E HN 1.477 nan 8.360 nan 0.000 0.459 101 G N 4.449 113.242 108.800 -0.012 0.000 2.376 101 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.208 101 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.208 101 G C -0.142 174.753 174.900 -0.009 0.000 1.032 101 G CA -0.008 45.087 45.100 -0.008 0.000 0.641 101 G HN 0.643 nan 8.290 nan 0.000 0.503 102 D N 1.361 121.753 120.400 -0.015 0.000 2.382 102 D HA 0.496 5.136 4.640 -0.001 0.000 0.245 102 D C 1.522 177.812 176.300 -0.016 0.000 1.120 102 D CA 1.102 55.093 54.000 -0.016 0.000 0.890 102 D CB 1.424 42.207 40.800 -0.029 0.000 1.201 102 D HN 0.441 nan 8.370 nan 0.000 0.433 103 T N -2.389 112.160 114.554 -0.009 0.000 3.084 103 T HA 0.011 4.360 4.350 -0.001 0.000 0.270 103 T C 1.833 176.530 174.700 -0.004 0.000 1.008 103 T CA -0.306 61.790 62.100 -0.007 0.000 0.900 103 T CB -0.859 68.008 68.868 -0.001 0.000 1.084 103 T HN 0.566 nan 8.240 nan 0.000 0.538 104 c N 1.589 120.186 118.600 -0.005 0.000 2.422 104 c HA 0.063 4.633 4.570 -0.001 0.000 0.286 104 c C 2.449 176.536 174.090 -0.005 0.000 1.412 104 c CA 0.080 56.413 56.329 0.006 0.000 1.786 104 c CB -2.074 40.446 42.510 0.016 0.000 1.835 104 c HN 0.530 nan 8.230 nan 0.000 0.533 105 V N 0.033 119.932 119.914 -0.026 0.000 2.720 105 V HA -0.092 4.028 4.120 -0.001 0.000 0.256 105 V C 1.977 178.064 176.094 -0.011 0.000 1.082 105 V CA 2.249 64.531 62.300 -0.030 0.000 1.101 105 V CB -1.086 30.713 31.823 -0.040 0.000 0.693 105 V HN 0.507 nan 8.190 nan 0.000 0.479 106 N N 0.823 119.520 118.700 -0.004 0.000 2.353 106 N HA 0.317 5.057 4.740 -0.001 0.000 0.185 106 N C 0.799 176.314 175.510 0.009 0.000 1.098 106 N CA 0.705 53.756 53.050 0.001 0.000 0.872 106 N CB 0.028 38.515 38.487 0.000 0.000 0.970 106 N HN 0.643 nan 8.380 nan 0.000 0.467 107 A N 1.786 124.616 122.820 0.016 0.000 2.488 107 A HA 0.313 4.632 4.320 -0.001 0.000 0.249 107 A C -2.028 175.571 177.584 0.025 0.000 1.083 107 A CA -0.755 51.296 52.037 0.025 0.000 0.768 107 A CB -0.245 18.779 19.000 0.039 0.000 1.017 107 A HN 0.032 nan 8.150 nan 0.000 0.496 108 P HA 0.234 nan 4.420 nan 0.000 0.269 108 P C -2.454 174.861 177.300 0.025 0.000 1.215 108 P CA -0.682 62.429 63.100 0.018 0.000 0.780 108 P CB -0.177 31.531 31.700 0.014 0.000 0.898 109 P HA 0.084 nan 4.420 nan 0.000 0.268 109 P C -0.358 176.955 177.300 0.022 0.000 1.204 109 P CA 0.294 63.410 63.100 0.027 0.000 0.768 109 P CB 0.115 31.826 31.700 0.019 0.000 0.842 110 I N -0.732 119.852 120.570 0.024 0.000 2.822 110 I HA 0.661 4.830 4.170 -0.001 0.000 0.312 110 I C 0.433 176.556 176.117 0.010 0.000 1.011 110 I CA -0.630 60.679 61.300 0.016 0.000 1.105 110 I CB 2.270 40.280 38.000 0.016 0.000 1.291 110 I HN 0.296 nan 8.210 nan 0.000 0.474 111 S N 0.572 116.276 115.700 0.007 0.000 2.760 111 S HA 0.341 4.810 4.470 -0.001 0.000 0.263 111 S C -0.063 174.541 174.600 0.006 0.000 1.007 111 S CA -0.628 57.575 58.200 0.005 0.000 1.358 111 S CB -0.146 63.056 63.200 0.004 0.000 1.228 111 S HN 0.722 nan 8.310 nan 0.000 0.684 112 K N 1.945 122.349 120.400 0.007 0.000 2.316 112 K HA 0.565 4.885 4.320 -0.001 0.000 0.251 112 K C -3.207 173.398 176.600 0.009 0.000 0.934 112 K CA -2.415 53.878 56.287 0.011 0.000 0.802 112 K CB 1.558 34.066 32.500 0.014 0.000 1.171 112 K HN -0.037 nan 8.250 nan 0.000 0.426 113 P HA -0.116 nan 4.420 nan 0.000 0.261 113 P C 0.634 177.940 177.300 0.011 0.000 1.173 113 P CA 1.240 64.347 63.100 0.011 0.000 0.760 113 P CB 0.464 32.174 31.700 0.018 0.000 0.783 114 G N 1.841 110.644 108.800 0.006 0.000 2.308 114 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.221 114 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.221 114 G C 0.131 175.034 174.900 0.006 0.000 1.032 114 G CA -0.409 44.695 45.100 0.007 0.000 0.623 114 G HN 0.560 nan 8.290 nan 0.000 0.506 115 Q N 1.082 120.885 119.800 0.005 0.000 2.354 115 Q HA 0.544 4.884 4.340 -0.001 0.000 0.244 115 Q C 0.317 176.317 176.000 0.001 0.000 0.969 115 Q CA 0.577 56.384 55.803 0.006 0.000 0.885 115 Q CB 0.879 29.621 28.738 0.008 0.000 1.241 115 Q HN 0.711 nan 8.270 nan 0.000 0.461 116 K N 0.120 120.525 120.400 0.007 0.000 2.555 116 K HA 0.625 4.945 4.320 -0.001 0.000 0.279 116 K C -1.464 175.154 176.600 0.029 0.000 0.986 116 K CA -0.809 55.482 56.287 0.006 0.000 0.880 116 K CB 1.239 33.739 32.500 0.001 0.000 1.474 116 K HN 0.465 nan 8.250 nan 0.000 0.433 117 I N 1.539 122.139 120.570 0.050 0.000 2.447 117 I HA 0.258 4.428 4.170 -0.001 0.000 0.287 117 I C -1.015 175.179 176.117 0.128 0.000 1.023 117 I CA -0.703 60.655 61.300 0.097 0.000 1.083 117 I CB 2.480 40.570 38.000 0.150 0.000 1.245 117 I HN 0.631 nan 8.210 nan 0.000 0.434 118 T N 4.518 119.131 114.554 0.099 0.000 2.797 118 T HA 0.312 4.661 4.350 -0.001 0.000 0.279 118 T C -0.574 174.180 174.700 0.090 0.000 0.991 118 T CA -0.351 61.809 62.100 0.099 0.000 0.979 118 T CB 1.044 69.948 68.868 0.061 0.000 0.943 118 T HN 0.515 nan 8.240 nan 0.000 0.444 119 c N 4.286 122.945 118.600 0.099 0.000 2.206 119 c HA 0.306 4.876 4.570 -0.001 0.000 0.324 119 c C 1.811 175.927 174.090 0.043 0.000 1.120 119 c CA -0.927 55.434 56.329 0.054 0.000 1.546 119 c CB -0.783 41.744 42.510 0.027 0.000 2.023 119 c HN 0.968 nan 8.230 nan 0.000 0.448 120 K N 0.878 121.297 120.400 0.032 0.000 2.147 120 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 120 K C 1.679 178.291 176.600 0.019 0.000 1.049 120 K CA 1.276 57.579 56.287 0.026 0.000 0.936 120 K CB 0.240 32.752 32.500 0.021 0.000 0.722 120 K HN 0.620 nan 8.250 nan 0.000 0.446 121 E N 0.756 120.963 120.200 0.012 0.000 2.046 121 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 121 E C 1.514 178.119 176.600 0.008 0.000 0.982 121 E CA 1.122 57.526 56.400 0.007 0.000 0.800 121 E CB -0.244 29.456 29.700 -0.001 0.000 0.756 121 E HN 0.201 nan 8.360 nan 0.000 0.449 122 N N 0.434 119.139 118.700 0.009 0.000 2.353 122 N HA -0.052 4.688 4.740 -0.001 0.000 0.185 122 N C -0.505 175.023 175.510 0.030 0.000 1.098 122 N CA 0.164 53.221 53.050 0.012 0.000 0.872 122 N CB 0.207 38.693 38.487 -0.002 0.000 0.970 122 N HN -0.131 nan 8.380 nan 0.000 0.467 123 K N 0.176 120.598 120.400 0.036 0.000 3.125 123 K HA -0.128 4.192 4.320 -0.001 0.000 0.268 123 K C -0.535 176.109 176.600 0.074 0.000 1.078 123 K CA 1.003 57.318 56.287 0.047 0.000 0.775 123 K CB -2.765 29.756 32.500 0.035 0.000 1.253 123 K HN 0.554 nan 8.250 nan 0.000 0.486 124 T N -2.624 111.995 114.554 0.108 0.000 2.926 124 T HA 0.773 5.123 4.350 -0.001 0.000 0.289 124 T C -0.453 174.396 174.700 0.248 0.000 1.054 124 T CA -0.798 61.416 62.100 0.191 0.000 1.015 124 T CB 3.371 72.389 68.868 0.250 0.000 1.167 124 T HN 0.274 nan 8.240 nan 0.000 0.526 125 E N -0.599 119.772 120.200 0.286 0.000 2.388 125 E HA 0.544 4.894 4.350 -0.001 0.000 0.281 125 E C -2.163 174.325 176.600 -0.187 0.000 1.046 125 E CA -1.144 55.348 56.400 0.153 0.000 0.825 125 E CB 1.756 31.494 29.700 0.063 0.000 1.243 125 E HN 1.094 nan 8.360 nan 0.000 0.438 126 A N 3.494 126.135 122.820 -0.298 0.000 2.343 126 A HA 0.672 4.991 4.320 -0.001 0.000 0.308 126 A C -1.203 176.267 177.584 -0.190 0.000 1.092 126 A CA -0.662 51.077 52.037 -0.496 0.000 0.751 126 A CB 1.535 20.053 19.000 -0.803 0.000 1.203 126 A HN 0.463 nan 8.150 nan 0.000 0.452 127 K N 2.863 123.175 120.400 -0.147 0.000 2.422 127 K HA 0.703 5.022 4.320 -0.001 0.000 0.251 127 K C -1.550 175.012 176.600 -0.063 0.000 0.933 127 K CA -0.607 55.636 56.287 -0.074 0.000 0.798 127 K CB 1.474 33.946 32.500 -0.048 0.000 1.238 127 K HN 0.683 nan 8.250 nan 0.000 0.428 128 I N 4.481 125.028 120.570 -0.038 0.000 2.385 128 I HA 0.328 4.498 4.170 -0.001 0.000 0.294 128 I C -0.101 176.007 176.117 -0.015 0.000 0.988 128 I CA -0.807 60.477 61.300 -0.027 0.000 1.265 128 I CB 1.609 39.600 38.000 -0.016 0.000 1.388 128 I HN 0.447 nan 8.210 nan 0.000 0.480 129 V N 4.488 124.395 119.914 -0.012 0.000 3.181 129 V HA 0.583 4.702 4.120 -0.001 0.000 0.308 129 V C -1.035 175.061 176.094 0.003 0.000 1.214 129 V CA -1.018 61.280 62.300 -0.004 0.000 1.053 129 V CB 2.168 33.986 31.823 -0.008 0.000 1.069 129 V HN 0.511 nan 8.190 nan 0.000 0.441 130 L N 1.545 122.774 121.223 0.010 0.000 2.275 130 L HA 0.536 4.876 4.340 -0.001 0.000 0.288 130 L C -0.691 176.187 176.870 0.013 0.000 1.046 130 L CA -0.171 54.679 54.840 0.018 0.000 0.805 130 L CB 1.232 43.309 42.059 0.030 0.000 1.193 130 L HN 0.754 nan 8.230 nan 0.000 0.426 131 D N 2.768 123.174 120.400 0.010 0.000 2.479 131 D HA 0.039 4.678 4.640 -0.001 0.000 0.218 131 D C 0.053 176.356 176.300 0.004 0.000 1.131 131 D CA -0.080 53.920 54.000 0.000 0.000 0.916 131 D CB 0.361 41.156 40.800 -0.008 0.000 1.022 131 D HN 0.220 nan 8.370 nan 0.000 0.515 132 N N 3.392 122.098 118.700 0.010 0.000 2.968 132 N HA 0.077 4.817 4.740 -0.001 0.000 0.271 132 N C 0.130 175.643 175.510 0.005 0.000 1.174 132 N CA 0.178 53.242 53.050 0.023 0.000 1.096 132 N CB 0.266 38.776 38.487 0.037 0.000 1.403 132 N HN 0.406 nan 8.380 nan 0.000 0.522 133 K N 0.890 121.274 120.400 -0.026 0.000 2.481 133 K HA 0.219 4.539 4.320 -0.001 0.000 0.210 133 K C 0.960 177.498 176.600 -0.105 0.000 1.161 133 K CA -0.214 56.044 56.287 -0.049 0.000 1.023 133 K CB 0.989 33.458 32.500 -0.051 0.000 0.971 133 K HN 0.187 nan 8.250 nan 0.000 0.577 134 I N 0.038 120.496 120.570 -0.187 0.000 2.556 134 I HA 0.041 4.210 4.170 -0.001 0.000 0.251 134 I C 0.521 176.321 176.117 -0.529 0.000 1.105 134 I CA 1.089 62.113 61.300 -0.459 0.000 1.436 134 I CB -0.222 37.338 38.000 -0.733 0.000 1.139 134 I HN -0.066 nan 8.210 nan 0.000 0.438 135 F N 3.189 123.167 119.950 0.047 0.000 2.597 135 F HA 0.389 4.915 4.527 -0.001 0.000 0.336 135 F C -2.225 173.687 175.800 0.188 0.000 1.432 135 F CA -2.869 55.187 58.000 0.094 0.000 1.120 135 F CB -0.379 38.643 39.000 0.036 0.000 1.253 135 F HN -0.079 nan 8.300 nan 0.000 0.546 136 P HA 0.193 nan 4.420 nan 0.000 0.269 136 P C 0.847 178.251 177.300 0.173 0.000 1.209 136 P CA 0.595 63.806 63.100 0.184 0.000 0.776 136 P CB 1.318 33.071 31.700 0.088 0.000 0.876 137 G N 0.481 109.301 108.800 0.033 0.000 2.147 137 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 137 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 137 G C -0.661 173.974 174.900 -0.441 0.000 1.005 137 G CA -0.082 44.905 45.100 -0.190 0.000 0.713 137 G HN 0.514 nan 8.290 nan 0.000 0.515 138 Y N -1.379 118.973 120.300 0.087 0.000 2.562 138 Y HA 0.762 5.311 4.550 -0.001 0.000 0.345 138 Y C 0.331 176.277 175.900 0.076 0.000 1.045 138 Y CA -1.229 56.919 58.100 0.080 0.000 1.028 138 Y CB 1.781 40.276 38.460 0.059 0.000 1.297 138 Y HN 0.114 nan 8.280 nan 0.000 0.463 139 I N 3.219 123.936 120.570 0.245 0.000 2.619 139 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 139 I C -1.328 174.907 176.117 0.196 0.000 1.100 139 I CA -0.785 60.624 61.300 0.182 0.000 1.043 139 I CB 2.253 40.338 38.000 0.142 0.000 1.239 139 I HN 0.360 nan 8.210 nan 0.000 0.420 140 L N 6.664 128.001 121.223 0.189 0.000 2.317 140 L HA 0.646 4.986 4.340 -0.001 0.000 0.281 140 L C -0.565 176.513 176.870 0.348 0.000 1.024 140 L CA -0.700 54.292 54.840 0.253 0.000 0.810 140 L CB 1.697 43.858 42.059 0.170 0.000 1.240 140 L HN 0.461 nan 8.230 nan 0.000 0.427 141 I N -0.247 120.543 120.570 0.366 0.000 2.647 141 I HA 0.549 4.719 4.170 -0.001 0.000 0.295 141 I C -0.896 175.285 176.117 0.105 0.000 1.078 141 I CA -0.861 60.573 61.300 0.224 0.000 1.048 141 I CB 2.144 40.230 38.000 0.144 0.000 1.239 141 I HN 0.495 nan 8.210 nan 0.000 0.421 142 K N 4.459 124.684 120.400 -0.292 0.000 2.316 142 K HA 0.847 5.166 4.320 -0.001 0.000 0.267 142 K C -1.091 175.355 176.600 -0.256 0.000 1.025 142 K CA -0.312 55.570 56.287 -0.674 0.000 0.896 142 K CB 1.450 33.105 32.500 -1.409 0.000 1.124 142 K HN 0.966 nan 8.250 nan 0.000 0.451 143 A N 2.760 125.546 122.820 -0.057 0.000 2.581 143 A HA 0.276 4.596 4.320 -0.001 0.000 0.290 143 A C -1.904 175.761 177.584 0.135 0.000 1.119 143 A CA -0.769 51.289 52.037 0.034 0.000 0.670 143 A CB 0.891 19.914 19.000 0.037 0.000 1.280 143 A HN 0.845 nan 8.150 nan 0.000 0.425 144 H N 0.635 119.715 119.070 0.018 0.000 2.741 144 H HA 0.587 5.143 4.556 -0.001 0.000 0.282 144 H C -0.197 175.123 175.328 -0.013 0.000 1.122 144 H CA -0.262 55.801 56.048 0.025 0.000 1.293 144 H CB 0.345 30.106 29.762 -0.001 0.000 1.415 144 H HN 0.608 nan 8.280 nan 0.000 0.472 145 M N 5.503 124.891 119.600 -0.353 0.000 2.188 145 M HA 0.173 4.653 4.480 -0.001 0.000 0.354 145 M C -0.972 175.059 176.300 -0.448 0.000 1.342 145 M CA 0.091 55.136 55.300 -0.425 0.000 1.117 145 M CB -0.095 32.118 32.600 -0.645 0.000 1.670 145 M HN 0.869 nan 8.290 nan 0.000 0.466 146 N N 2.127 120.659 118.700 -0.279 0.000 2.774 146 N HA 0.381 5.121 4.740 -0.001 0.000 0.264 146 N C -0.472 174.963 175.510 -0.125 0.000 1.415 146 N CA -0.707 52.235 53.050 -0.180 0.000 0.815 146 N CB 0.380 38.821 38.487 -0.078 0.000 1.514 146 N HN 0.491 nan 8.380 nan 0.000 0.523 147 D N 0.280 120.630 120.400 -0.084 0.000 2.123 147 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 147 D C 1.321 177.583 176.300 -0.063 0.000 0.992 147 D CA 1.604 55.561 54.000 -0.071 0.000 0.833 147 D CB 0.102 40.873 40.800 -0.048 0.000 0.954 147 D HN 0.709 nan 8.370 nan 0.000 0.455 148 K N 0.404 120.776 120.400 -0.046 0.000 2.057 148 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 148 K C 2.188 178.760 176.600 -0.046 0.000 1.049 148 K CA 0.524 56.789 56.287 -0.036 0.000 0.931 148 K CB -0.127 32.361 32.500 -0.019 0.000 0.714 148 K HN 0.071 nan 8.250 nan 0.000 0.440 149 L N 0.953 122.142 121.223 -0.058 0.000 2.056 149 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 149 L C 2.266 179.081 176.870 -0.090 0.000 1.078 149 L CA 0.941 55.740 54.840 -0.067 0.000 0.749 149 L CB -0.321 41.688 42.059 -0.083 0.000 0.901 149 L HN 0.319 nan 8.230 nan 0.000 0.433 150 L N -0.315 120.838 121.223 -0.117 0.000 2.012 150 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 150 L C 2.415 179.227 176.870 -0.097 0.000 1.073 150 L CA 1.887 56.649 54.840 -0.130 0.000 0.748 150 L CB -0.523 41.451 42.059 -0.143 0.000 0.891 150 L HN 0.215 nan 8.230 nan 0.000 0.431 151 M N -0.567 118.987 119.600 -0.077 0.000 2.175 151 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 151 M C 2.219 178.489 176.300 -0.050 0.000 1.063 151 M CA 1.798 57.062 55.300 -0.060 0.000 1.119 151 M CB -0.921 31.651 32.600 -0.047 0.000 1.377 151 M HN 0.380 nan 8.290 nan 0.000 0.415 152 A N -0.179 122.614 122.820 -0.046 0.000 1.858 152 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 152 A C 2.226 179.789 177.584 -0.034 0.000 1.190 152 A CA 1.816 53.833 52.037 -0.034 0.000 0.617 152 A CB -1.047 17.936 19.000 -0.028 0.000 0.827 152 A HN 0.475 nan 8.150 nan 0.000 0.443 153 I N -0.209 120.334 120.570 -0.045 0.000 2.151 153 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 153 I C 2.366 178.457 176.117 -0.043 0.000 1.080 153 I CA 1.802 63.078 61.300 -0.040 0.000 1.339 153 I CB -0.394 37.571 38.000 -0.059 0.000 1.039 153 I HN 0.433 nan 8.210 nan 0.000 0.409 154 E N 0.209 120.369 120.200 -0.067 0.000 2.409 154 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 154 E C 1.511 178.087 176.600 -0.040 0.000 1.024 154 E CA 0.690 57.044 56.400 -0.077 0.000 0.861 154 E CB 0.048 29.684 29.700 -0.107 0.000 0.788 154 E HN 0.381 nan 8.360 nan 0.000 0.521 155 K N 0.364 120.746 120.400 -0.030 0.000 2.399 155 K HA 0.101 4.420 4.320 -0.001 0.000 0.204 155 K C -0.375 176.216 176.600 -0.016 0.000 1.023 155 K CA -0.017 56.258 56.287 -0.019 0.000 1.127 155 K CB 1.001 33.489 32.500 -0.021 0.000 0.856 155 K HN -0.121 nan 8.250 nan 0.000 0.514 156 T N 3.515 118.063 114.554 -0.010 0.000 2.761 156 T HA 0.182 4.532 4.350 -0.001 0.000 0.296 156 T C -2.586 172.108 174.700 -0.011 0.000 0.934 156 T CA -1.470 60.627 62.100 -0.006 0.000 1.091 156 T CB 1.074 69.948 68.868 0.010 0.000 0.896 156 T HN -0.067 nan 8.240 nan 0.000 0.515 157 P HA 0.018 nan 4.420 nan 0.000 0.264 157 P C 0.366 177.598 177.300 -0.115 0.000 1.183 157 P CA 0.431 63.436 63.100 -0.159 0.000 0.763 157 P CB 0.195 31.747 31.700 -0.246 0.000 0.807 158 H N -1.639 117.450 119.070 0.033 0.000 3.642 158 H HA -0.121 4.435 4.556 -0.001 0.000 0.185 158 H C -0.269 175.087 175.328 0.048 0.000 0.992 158 H CA 0.422 56.490 56.048 0.033 0.000 1.216 158 H CB -2.067 27.709 29.762 0.023 0.000 1.055 158 H HN 0.153 nan 8.280 nan 0.000 0.351 159 V N 1.857 121.859 119.914 0.146 0.000 2.459 159 V HA 0.219 4.339 4.120 -0.001 0.000 0.295 159 V C 1.012 177.206 176.094 0.167 0.000 1.029 159 V CA -0.256 62.120 62.300 0.127 0.000 0.874 159 V CB 1.663 33.531 31.823 0.074 0.000 0.985 159 V HN 0.127 nan 8.190 nan 0.000 0.438 160 F N 5.548 125.501 119.950 0.006 0.000 2.140 160 F HA 0.429 4.956 4.527 -0.001 0.000 0.278 160 F C 0.955 176.755 175.800 -0.001 0.000 1.121 160 F CA 0.775 58.774 58.000 -0.002 0.000 1.139 160 F CB 0.142 39.133 39.000 -0.014 0.000 1.062 160 F HN 0.597 nan 8.300 nan 0.000 0.501 161 R N -1.025 119.276 120.500 -0.333 0.000 2.829 161 R HA 0.366 4.705 4.340 -0.001 0.000 0.283 161 R C -3.242 172.957 176.300 -0.168 0.000 1.013 161 R CA -1.730 54.148 56.100 -0.370 0.000 0.848 161 R CB 0.550 30.446 30.300 -0.674 0.000 1.291 161 R HN -0.127 nan 8.270 nan 0.000 0.496 162 P HA 0.078 nan 4.420 nan 0.000 0.272 162 P C -0.325 176.989 177.300 0.023 0.000 1.230 162 P CA -0.563 62.536 63.100 -0.000 0.000 0.788 162 P CB 0.562 32.245 31.700 -0.027 0.000 0.949 163 V N 3.691 123.674 119.914 0.114 0.000 2.655 163 V HA 0.055 4.175 4.120 -0.001 0.000 0.300 163 V C 0.693 176.840 176.094 0.088 0.000 1.044 163 V CA 0.840 63.216 62.300 0.127 0.000 1.095 163 V CB -0.337 31.581 31.823 0.160 0.000 0.952 163 V HN 0.447 nan 8.190 nan 0.000 0.485 164 M N 4.693 124.332 119.600 0.065 0.000 2.716 164 M HA 0.687 5.167 4.480 -0.001 0.000 0.307 164 M C -0.984 175.346 176.300 0.049 0.000 1.223 164 M CA -0.796 54.531 55.300 0.046 0.000 0.871 164 M CB 2.016 34.625 32.600 0.014 0.000 1.739 164 M HN 0.316 nan 8.290 nan 0.000 0.475 165 V N 0.043 119.982 119.914 0.042 0.000 2.711 165 V HA 0.533 4.653 4.120 -0.001 0.000 0.304 165 V C 0.464 176.575 176.094 0.027 0.000 1.097 165 V CA -0.130 62.191 62.300 0.036 0.000 0.906 165 V CB 1.845 33.691 31.823 0.039 0.000 1.015 165 V HN 1.115 nan 8.190 nan 0.000 0.427 166 G N 3.498 112.311 108.800 0.022 0.000 2.273 166 G HA2 0.065 4.025 3.960 -0.001 0.000 0.280 166 G HA3 0.065 4.025 3.960 -0.001 0.000 0.280 166 G C 1.147 176.052 174.900 0.009 0.000 1.047 166 G CA 0.759 45.868 45.100 0.015 0.000 0.869 166 G HN 2.530 nan 8.290 nan 0.000 0.502 167 G N -1.487 107.318 108.800 0.007 0.000 2.225 167 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.267 167 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.267 167 G C 0.172 175.062 174.900 -0.015 0.000 1.024 167 G CA 1.338 46.435 45.100 -0.005 0.000 0.784 167 G HN 1.217 nan 8.290 nan 0.000 0.507 168 K N -0.494 119.901 120.400 -0.008 0.000 2.523 168 K HA 0.389 4.708 4.320 -0.001 0.000 0.257 168 K C -3.008 173.595 176.600 0.005 0.000 0.932 168 K CA -2.253 54.024 56.287 -0.016 0.000 0.812 168 K CB 2.759 35.257 32.500 -0.004 0.000 1.326 168 K HN -0.128 nan 8.250 nan 0.000 0.433 169 P HA -0.086 nan 4.420 nan 0.000 0.264 169 P C -0.736 176.682 177.300 0.196 0.000 1.183 169 P CA -0.249 62.871 63.100 0.033 0.000 0.763 169 P CB 0.525 32.119 31.700 -0.177 0.000 0.807 170 V N 6.028 126.078 119.914 0.227 0.000 2.383 170 V HA 0.358 4.478 4.120 -0.001 0.000 0.275 170 V C -2.082 174.116 176.094 0.174 0.000 1.036 170 V CA -2.707 59.703 62.300 0.183 0.000 0.889 170 V CB 0.958 32.836 31.823 0.092 0.000 0.985 170 V HN 0.487 nan 8.190 nan 0.000 0.459 171 P HA 0.159 nan 4.420 nan 0.000 0.268 171 P C -0.887 176.304 177.300 -0.181 0.000 1.205 171 P CA 0.057 62.946 63.100 -0.351 0.000 0.771 171 P CB 0.680 32.230 31.700 -0.251 0.000 0.858 172 L N 2.870 123.984 121.223 -0.182 0.000 2.309 172 L HA 0.377 4.717 4.340 -0.001 0.000 0.282 172 L C 0.985 177.822 176.870 -0.056 0.000 1.036 172 L CA -1.240 53.547 54.840 -0.090 0.000 0.806 172 L CB 0.874 42.879 42.059 -0.091 0.000 1.220 172 L HN 0.212 nan 8.230 nan 0.000 0.429 173 K N 1.593 121.958 120.400 -0.059 0.000 2.414 173 K HA -0.045 4.274 4.320 -0.001 0.000 0.272 173 K C 0.839 177.410 176.600 -0.049 0.000 0.993 173 K CA 0.060 56.326 56.287 -0.034 0.000 0.964 173 K CB 0.990 33.467 32.500 -0.040 0.000 0.925 173 K HN 0.493 nan 8.250 nan 0.000 0.487 174 E N 2.367 122.575 120.200 0.013 0.000 2.130 174 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 174 E C 1.514 178.049 176.600 -0.109 0.000 0.998 174 E CA 1.878 58.276 56.400 -0.004 0.000 0.806 174 E CB 0.085 29.837 29.700 0.086 0.000 0.738 174 E HN 0.658 nan 8.360 nan 0.000 0.459 175 E N -0.053 120.101 120.200 -0.077 0.000 2.077 175 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 175 E C 2.025 178.548 176.600 -0.129 0.000 0.989 175 E CA 1.293 57.641 56.400 -0.087 0.000 0.800 175 E CB -0.154 29.512 29.700 -0.055 0.000 0.746 175 E HN 0.440 nan 8.360 nan 0.000 0.452 176 E N -0.213 119.901 120.200 -0.143 0.000 2.058 176 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 176 E C 2.042 178.487 176.600 -0.258 0.000 0.997 176 E CA 1.515 57.811 56.400 -0.173 0.000 0.801 176 E CB 0.109 29.712 29.700 -0.163 0.000 0.746 176 E HN 0.158 nan 8.360 nan 0.000 0.450 177 V N 1.287 120.988 119.914 -0.355 0.000 2.295 177 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 177 V C 2.508 178.352 176.094 -0.416 0.000 1.049 177 V CA 1.768 63.746 62.300 -0.536 0.000 1.024 177 V CB -0.550 30.664 31.823 -1.016 0.000 0.648 177 V HN 0.322 nan 8.190 nan 0.000 0.447 178 Q N 0.008 119.627 119.800 -0.303 0.000 2.124 178 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 178 Q C 2.178 178.091 176.000 -0.144 0.000 0.977 178 Q CA 1.292 56.979 55.803 -0.195 0.000 0.850 178 Q CB -0.674 27.990 28.738 -0.122 0.000 0.901 178 Q HN 0.639 nan 8.270 nan 0.000 0.429 179 N N 0.710 119.327 118.700 -0.138 0.000 2.058 179 N HA -0.103 4.636 4.740 -0.001 0.000 0.191 179 N C 2.021 177.476 175.510 -0.091 0.000 1.037 179 N CA 0.970 53.964 53.050 -0.094 0.000 0.848 179 N CB -0.436 37.998 38.487 -0.088 0.000 1.021 179 N HN 0.239 nan 8.380 nan 0.000 0.422 180 I N 1.139 121.603 120.570 -0.177 0.000 2.118 180 I HA -0.274 3.895 4.170 -0.001 0.000 0.241 180 I C 2.132 178.189 176.117 -0.101 0.000 1.070 180 I CA 1.031 62.189 61.300 -0.237 0.000 1.327 180 I CB -0.266 37.429 38.000 -0.508 0.000 1.034 180 I HN 0.100 nan 8.210 nan 0.000 0.405 181 L N 0.243 121.377 121.223 -0.148 0.000 2.083 181 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 181 L C 2.187 179.051 176.870 -0.010 0.000 1.083 181 L CA 1.151 55.946 54.840 -0.076 0.000 0.752 181 L CB -0.757 41.222 42.059 -0.134 0.000 0.899 181 L HN 0.353 nan 8.230 nan 0.000 0.433 182 N N 0.015 118.702 118.700 -0.022 0.000 2.309 182 N HA -0.175 4.564 4.740 -0.001 0.000 0.182 182 N C 1.776 177.302 175.510 0.026 0.000 1.018 182 N CA 0.936 53.985 53.050 -0.002 0.000 0.876 182 N CB -0.125 38.353 38.487 -0.015 0.000 0.972 182 N HN 0.449 nan 8.380 nan 0.000 0.434 183 Q N 0.052 119.891 119.800 0.063 0.000 2.364 183 Q HA 0.003 4.342 4.340 -0.001 0.000 0.207 183 Q C 1.184 177.219 176.000 0.058 0.000 0.970 183 Q CA 0.704 56.553 55.803 0.076 0.000 0.888 183 Q CB 0.074 28.903 28.738 0.151 0.000 0.951 183 Q HN 0.578 nan 8.270 nan 0.000 0.469 184 I N -3.845 116.774 120.570 0.082 0.000 3.833 184 I HA 0.266 4.435 4.170 -0.001 0.000 0.328 184 I C -0.814 175.325 176.117 0.037 0.000 1.554 184 I CA -0.646 60.688 61.300 0.057 0.000 1.116 184 I CB 0.298 38.366 38.000 0.113 0.000 1.182 184 I HN -0.157 nan 8.210 nan 0.000 0.459 185 K N 1.931 122.346 120.400 0.025 0.000 3.278 185 K HA -0.165 4.155 4.320 -0.001 0.000 0.270 185 K C 0.405 177.016 176.600 0.018 0.000 0.955 185 K CA 0.257 56.553 56.287 0.015 0.000 0.723 185 K CB -0.865 31.640 32.500 0.009 0.000 1.382 185 K HN 0.416 nan 8.250 nan 0.000 0.461 186 R N -0.675 119.837 120.500 0.019 0.000 2.531 186 R HA 0.075 4.414 4.340 -0.001 0.000 0.316 186 R C 0.781 177.085 176.300 0.007 0.000 0.955 186 R CA 0.510 56.622 56.100 0.020 0.000 1.120 186 R CB 1.144 31.463 30.300 0.031 0.000 1.361 186 R HN 0.322 nan 8.270 nan 0.000 0.534 187 G N 1.598 110.396 108.800 -0.003 0.000 2.985 187 G HA2 0.096 4.056 3.960 -0.001 0.000 0.282 187 G HA3 0.096 4.056 3.960 -0.001 0.000 0.282 187 G C -0.013 174.893 174.900 0.010 0.000 0.791 187 G CA -0.173 44.921 45.100 -0.009 0.000 1.934 187 G HN 0.021 nan 8.290 nan 0.000 0.563 188 V N 2.501 122.429 119.914 0.024 0.000 2.458 188 V HA 0.222 4.341 4.120 -0.001 0.000 0.287 188 V C 0.541 176.656 176.094 0.034 0.000 1.009 188 V CA 0.633 62.951 62.300 0.030 0.000 1.091 188 V CB 0.272 32.118 31.823 0.039 0.000 0.960 188 V HN 0.701 nan 8.190 nan 0.000 0.476 189 K N 6.028 126.444 120.400 0.026 0.000 2.665 189 K HA 0.281 4.600 4.320 -0.001 0.000 0.194 189 K C -2.295 174.321 176.600 0.027 0.000 1.135 189 K CA -0.617 55.688 56.287 0.031 0.000 1.089 189 K CB 0.601 33.116 32.500 0.025 0.000 0.817 189 K HN 0.611 nan 8.250 nan 0.000 0.506 190 P HA 0.007 nan 4.420 nan 0.000 0.268 190 P C -0.122 177.193 177.300 0.024 0.000 1.485 190 P CA 0.136 63.244 63.100 0.014 0.000 1.102 190 P CB 0.262 31.962 31.700 0.001 0.000 1.501 191 S N 2.794 118.516 115.700 0.035 0.000 2.952 191 S HA -0.164 4.306 4.470 -0.001 0.000 0.351 191 S C 1.086 175.725 174.600 0.066 0.000 1.211 191 S CA 0.062 58.298 58.200 0.059 0.000 1.002 191 S CB 0.253 63.491 63.200 0.062 0.000 0.702 191 S HN 0.406 nan 8.310 nan 0.000 0.495 192 K N 1.413 121.882 120.400 0.115 0.000 2.589 192 K HA -0.018 4.301 4.320 -0.001 0.000 0.195 192 K C 0.162 176.836 176.600 0.123 0.000 1.040 192 K CA 0.510 56.864 56.287 0.111 0.000 0.950 192 K CB -0.537 32.138 32.500 0.292 0.000 0.781 192 K HN 0.590 nan 8.250 nan 0.000 0.486 193 V N 2.398 122.429 119.914 0.195 0.000 2.583 193 V HA -0.150 3.970 4.120 -0.001 0.000 0.302 193 V C 1.086 177.206 176.094 0.042 0.000 1.033 193 V CA 1.314 63.734 62.300 0.200 0.000 1.194 193 V CB 0.005 31.901 31.823 0.120 0.000 0.879 193 V HN 0.514 nan 8.190 nan 0.000 0.482 194 E N 2.971 123.199 120.200 0.046 0.000 1.201 194 E HA -0.064 4.286 4.350 -0.001 0.000 0.199 194 E C 0.609 177.164 176.600 -0.074 0.000 0.810 194 E CA -0.091 56.260 56.400 -0.080 0.000 0.897 194 E CB -0.495 29.087 29.700 -0.197 0.000 4.595 194 E HN 0.450 nan 8.360 nan 0.000 0.578 195 F N 3.155 123.088 119.950 -0.029 0.000 2.013 195 F HA -0.019 4.508 4.527 -0.001 0.000 0.305 195 F C 1.451 177.298 175.800 0.079 0.000 1.381 195 F CA 2.000 60.000 58.000 0.001 0.000 1.202 195 F CB -0.289 38.722 39.000 0.018 0.000 0.925 195 F HN 0.202 nan 8.300 nan 0.000 0.537 196 E N -0.462 119.963 120.200 0.374 0.000 2.360 196 E HA 0.315 4.665 4.350 -0.001 0.000 0.273 196 E C -1.761 174.948 176.600 0.181 0.000 1.225 196 E CA -1.005 55.526 56.400 0.219 0.000 0.923 196 E CB 1.414 31.226 29.700 0.187 0.000 1.337 196 E HN 0.199 nan 8.360 nan 0.000 0.405 197 K N -0.316 120.152 120.400 0.113 0.000 2.474 197 K HA 0.427 4.747 4.320 -0.001 0.000 0.313 197 K C -0.035 176.594 176.600 0.048 0.000 1.204 197 K CA 0.993 57.325 56.287 0.075 0.000 1.122 197 K CB 0.445 32.984 32.500 0.064 0.000 1.407 197 K HN 1.303 nan 8.250 nan 0.000 0.450 198 G N 2.452 111.273 108.800 0.035 0.000 2.176 198 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.253 198 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.253 198 G C -0.138 174.777 174.900 0.024 0.000 0.979 198 G CA 0.363 45.476 45.100 0.022 0.000 0.641 198 G HN 0.639 nan 8.290 nan 0.000 0.530 199 D N 0.163 120.585 120.400 0.036 0.000 2.447 199 D HA 0.403 5.042 4.640 -0.001 0.000 0.265 199 D C 0.435 176.751 176.300 0.027 0.000 1.250 199 D CA 0.038 54.059 54.000 0.036 0.000 1.046 199 D CB 0.310 41.142 40.800 0.052 0.000 1.095 199 D HN 0.164 nan 8.370 nan 0.000 0.555 200 Q N 1.177 120.992 119.800 0.026 0.000 2.466 200 Q HA 0.309 4.649 4.340 -0.001 0.000 0.242 200 Q C -0.078 175.937 176.000 0.025 0.000 1.046 200 Q CA -0.576 55.239 55.803 0.019 0.000 0.841 200 Q CB 1.122 29.869 28.738 0.014 0.000 1.193 200 Q HN 0.297 nan 8.270 nan 0.000 0.508 201 V N 0.238 120.169 119.914 0.028 0.000 3.109 201 V HA 0.728 4.848 4.120 -0.001 0.000 0.317 201 V C -0.082 176.030 176.094 0.030 0.000 1.074 201 V CA -1.058 61.263 62.300 0.035 0.000 1.033 201 V CB 2.094 33.943 31.823 0.044 0.000 1.111 201 V HN 0.731 nan 8.190 nan 0.000 0.458 202 R N 1.290 121.811 120.500 0.034 0.000 2.574 202 R HA 0.694 5.034 4.340 -0.001 0.000 0.288 202 R C -1.297 175.027 176.300 0.039 0.000 1.004 202 R CA -0.567 55.552 56.100 0.032 0.000 0.895 202 R CB 2.210 32.521 30.300 0.017 0.000 1.191 202 R HN 0.746 nan 8.270 nan 0.000 0.444 203 V N 4.466 124.413 119.914 0.054 0.000 3.546 203 V HA 0.198 4.317 4.120 -0.001 0.000 0.296 203 V C 0.901 177.011 176.094 0.027 0.000 1.082 203 V CA 0.197 62.536 62.300 0.065 0.000 1.086 203 V CB 1.087 32.986 31.823 0.127 0.000 1.174 203 V HN 0.916 nan 8.190 nan 0.000 0.464 204 I N -3.137 117.450 120.570 0.027 0.000 5.409 204 I HA 0.361 4.530 4.170 -0.001 0.000 0.367 204 I C 0.114 176.233 176.117 0.003 0.000 1.127 204 I CA 0.314 61.615 61.300 0.002 0.000 1.619 204 I CB -0.101 37.904 38.000 0.007 0.000 2.019 204 I HN 0.537 nan 8.210 nan 0.000 0.684 205 E N 1.894 122.108 120.200 0.023 0.000 2.317 205 E HA 0.603 4.953 4.350 -0.001 0.000 0.270 205 E C -0.149 176.467 176.600 0.027 0.000 0.885 205 E CA -0.017 56.393 56.400 0.016 0.000 0.760 205 E CB 2.357 32.068 29.700 0.018 0.000 1.227 205 E HN 0.504 nan 8.360 nan 0.000 0.434 206 G N 3.593 112.391 108.800 -0.003 0.000 2.498 206 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.651 206 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.651 206 G C -2.413 172.428 174.900 -0.099 0.000 1.284 206 G CA -0.389 44.690 45.100 -0.036 0.000 0.950 206 G HN 0.449 nan 8.290 nan 0.000 0.511 207 P HA 0.184 nan 4.420 nan 0.000 0.234 207 P C 0.715 177.777 177.300 -0.396 0.000 1.167 207 P CA 1.001 63.848 63.100 -0.423 0.000 0.763 207 P CB -0.077 31.206 31.700 -0.694 0.000 0.835 208 F N -2.482 117.572 119.950 0.173 0.000 2.764 208 F HA 0.327 4.854 4.527 -0.000 0.000 0.310 208 F C 0.781 176.673 175.800 0.153 0.000 1.124 208 F CA -0.966 57.240 58.000 0.343 0.000 1.252 208 F CB -0.973 38.199 39.000 0.285 0.000 1.010 208 F HN -0.216 nan 8.300 nan 0.000 0.518 209 M N 1.522 121.178 119.600 0.094 0.000 2.286 209 M HA -0.089 4.391 4.480 -0.001 0.000 0.365 209 M C 0.827 176.996 176.300 -0.218 0.000 1.443 209 M CA 1.024 56.302 55.300 -0.037 0.000 0.951 209 M CB -0.047 32.517 32.600 -0.060 0.000 1.961 209 M HN 0.378 nan 8.290 nan 0.000 0.468 210 N N -0.102 118.507 118.700 -0.152 0.000 2.967 210 N HA -0.178 4.561 4.740 -0.001 0.000 0.212 210 N C -0.521 174.848 175.510 -0.235 0.000 0.884 210 N CA 0.946 53.867 53.050 -0.216 0.000 1.030 210 N CB -0.946 37.370 38.487 -0.283 0.000 1.018 210 N HN 0.397 nan 8.380 nan 0.000 0.596 211 F N 1.993 121.946 119.950 0.004 0.000 2.440 211 F HA 0.334 4.861 4.527 -0.000 0.000 0.323 211 F C 1.662 177.433 175.800 -0.047 0.000 1.192 211 F CA 0.304 58.275 58.000 -0.050 0.000 1.252 211 F CB 0.563 39.543 39.000 -0.033 0.000 1.214 211 F HN -0.054 nan 8.300 nan 0.000 0.578 212 T N -1.147 113.496 114.554 0.149 0.000 2.900 212 T HA 0.899 5.248 4.350 -0.001 0.000 0.295 212 T C -0.433 174.277 174.700 0.017 0.000 1.044 212 T CA -0.532 61.602 62.100 0.057 0.000 0.995 212 T CB 1.791 70.675 68.868 0.025 0.000 1.072 212 T HN 1.005 nan 8.240 nan 0.000 0.473 213 G N 0.424 109.225 108.800 0.002 0.000 2.548 213 G HA2 0.570 4.530 3.960 -0.001 0.000 0.301 213 G HA3 0.570 4.530 3.960 -0.001 0.000 0.301 213 G C -1.237 173.655 174.900 -0.014 0.000 1.349 213 G CA -0.808 44.279 45.100 -0.022 0.000 0.792 213 G HN 0.835 nan 8.290 nan 0.000 0.481 214 T N 0.227 114.768 114.554 -0.021 0.000 2.837 214 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 214 T C 0.165 174.855 174.700 -0.015 0.000 0.984 214 T CA -0.260 61.833 62.100 -0.011 0.000 1.049 214 T CB 1.733 70.595 68.868 -0.011 0.000 0.947 214 T HN 1.002 nan 8.240 nan 0.000 0.472 215 V N 3.611 123.524 119.914 -0.002 0.000 2.508 215 V HA 0.215 4.335 4.120 -0.001 0.000 0.281 215 V C 0.465 176.556 176.094 -0.006 0.000 1.041 215 V CA 0.013 62.309 62.300 -0.006 0.000 1.016 215 V CB 0.590 32.423 31.823 0.016 0.000 0.984 215 V HN 0.840 nan 8.190 nan 0.000 0.478 216 E N 4.665 124.854 120.200 -0.019 0.000 2.501 216 E HA 0.339 4.689 4.350 -0.001 0.000 0.201 216 E C -0.010 176.582 176.600 -0.012 0.000 1.016 216 E CA 0.068 56.459 56.400 -0.015 0.000 0.920 216 E CB 0.828 30.514 29.700 -0.023 0.000 1.023 216 E HN 0.825 nan 8.360 nan 0.000 0.474 217 E N -1.453 118.740 120.200 -0.012 0.000 2.417 217 E HA 0.327 4.677 4.350 -0.001 0.000 0.280 217 E C -0.744 175.852 176.600 -0.007 0.000 1.112 217 E CA -0.289 56.108 56.400 -0.007 0.000 0.863 217 E CB 0.838 30.532 29.700 -0.010 0.000 1.346 217 E HN -0.186 nan 8.360 nan 0.000 0.443 218 V N 0.555 120.481 119.914 0.020 0.000 5.031 218 V HA 0.376 4.496 4.120 -0.001 0.000 0.141 218 V C -0.031 176.140 176.094 0.128 0.000 0.996 218 V CA 0.395 62.729 62.300 0.056 0.000 1.362 218 V CB -0.467 31.415 31.823 0.098 0.000 2.079 218 V HN 0.975 nan 8.190 nan 0.000 0.492 219 H N 1.341 120.397 119.070 -0.024 0.000 3.302 219 H HA -0.134 4.422 4.556 -0.001 0.000 0.341 219 H C -2.516 172.855 175.328 0.071 0.000 1.049 219 H CA -0.294 55.740 56.048 -0.024 0.000 1.073 219 H CB -0.252 29.500 29.762 -0.016 0.000 1.565 219 H HN 0.278 nan 8.280 nan 0.000 0.375 220 P HA -0.075 nan 4.420 nan 0.000 0.316 220 P C 0.747 178.145 177.300 0.164 0.000 1.413 220 P CA 0.989 64.158 63.100 0.116 0.000 0.828 220 P CB 0.272 31.848 31.700 -0.207 0.000 1.787 221 E N -1.969 118.314 120.200 0.139 0.000 3.148 221 E HA -0.275 4.075 4.350 -0.001 0.000 0.342 221 E C 0.602 177.265 176.600 0.105 0.000 1.461 221 E CA 1.853 58.312 56.400 0.098 0.000 1.588 221 E CB -1.583 28.158 29.700 0.068 0.000 1.798 221 E HN 0.370 nan 8.360 nan 0.000 0.512 222 K N 0.828 121.253 120.400 0.042 0.000 2.410 222 K HA 0.169 4.488 4.320 -0.001 0.000 0.200 222 K C -0.398 176.202 176.600 0.001 0.000 1.023 222 K CA -0.123 56.191 56.287 0.046 0.000 1.149 222 K CB 0.413 32.925 32.500 0.019 0.000 0.859 222 K HN 0.048 nan 8.250 nan 0.000 0.514 223 R N 2.379 122.840 120.500 -0.065 0.000 2.207 223 R HA 0.130 4.469 4.340 -0.001 0.000 0.334 223 R C 0.793 177.031 176.300 -0.103 0.000 1.013 223 R CA -0.243 55.747 56.100 -0.182 0.000 0.858 223 R CB 0.406 30.345 30.300 -0.601 0.000 1.094 223 R HN 0.086 nan 8.270 nan 0.000 0.457 224 K N 2.451 122.737 120.400 -0.190 0.000 2.345 224 K HA 0.078 4.397 4.320 -0.001 0.000 0.247 224 K C 0.390 176.583 176.600 -0.680 0.000 0.935 224 K CA 0.212 56.254 56.287 -0.408 0.000 1.019 224 K CB -0.144 32.223 32.500 -0.221 0.000 1.182 224 K HN 0.333 nan 8.250 nan 0.000 0.677 225 L N -0.273 120.683 121.223 -0.446 0.000 2.540 225 L HA 0.216 4.555 4.340 -0.001 0.000 0.256 225 L C -0.929 175.843 176.870 -0.164 0.000 1.001 225 L CA -0.944 53.698 54.840 -0.329 0.000 0.843 225 L CB 2.418 44.262 42.059 -0.358 0.000 1.436 225 L HN 0.709 nan 8.230 nan 0.000 0.410 226 T N -0.657 113.833 114.554 -0.106 0.000 2.801 226 T HA 0.641 4.990 4.350 -0.001 0.000 0.306 226 T C -0.558 174.102 174.700 -0.066 0.000 1.020 226 T CA -0.628 61.429 62.100 -0.072 0.000 0.948 226 T CB 0.723 69.561 68.868 -0.050 0.000 0.962 226 T HN 0.186 nan 8.240 nan 0.000 0.465 227 V N 5.214 125.086 119.914 -0.071 0.000 2.370 227 V HA 0.452 4.571 4.120 -0.001 0.000 0.283 227 V C 0.199 176.238 176.094 -0.092 0.000 1.023 227 V CA -0.963 61.296 62.300 -0.067 0.000 0.857 227 V CB 1.217 33.007 31.823 -0.054 0.000 0.985 227 V HN 1.007 nan 8.190 nan 0.000 0.443 228 M N 8.148 127.701 119.600 -0.079 0.000 2.319 228 M HA 0.459 4.939 4.480 -0.001 0.000 0.343 228 M C -0.472 175.766 176.300 -0.103 0.000 1.364 228 M CA 0.072 55.315 55.300 -0.094 0.000 1.292 228 M CB -0.278 32.282 32.600 -0.067 0.000 1.432 228 M HN 0.664 nan 8.290 nan 0.000 0.448 229 I N 0.031 120.507 120.570 -0.157 0.000 2.676 229 I HA 0.666 4.836 4.170 -0.001 0.000 0.309 229 I C -0.461 175.542 176.117 -0.191 0.000 0.990 229 I CA -0.690 60.518 61.300 -0.154 0.000 1.168 229 I CB 1.934 39.824 38.000 -0.183 0.000 1.343 229 I HN 0.527 nan 8.210 nan 0.000 0.482 230 S N 4.837 120.439 115.700 -0.163 0.000 2.438 230 S HA 0.526 4.995 4.470 -0.001 0.000 0.316 230 S C -0.381 174.032 174.600 -0.311 0.000 1.084 230 S CA -0.781 57.312 58.200 -0.179 0.000 1.107 230 S CB 0.445 63.584 63.200 -0.101 0.000 0.981 230 S HN 0.449 nan 8.310 nan 0.000 0.466 231 I N 6.075 126.421 120.570 -0.373 0.000 2.282 231 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 231 I C -0.085 175.969 176.117 -0.106 0.000 1.090 231 I CA -0.517 60.454 61.300 -0.549 0.000 1.231 231 I CB -1.197 36.529 38.000 -0.458 0.000 1.434 231 I HN 0.769 nan 8.210 nan 0.000 0.487 232 F N 5.040 124.929 119.950 -0.103 0.000 2.970 232 F HA -0.229 4.297 4.527 -0.001 0.000 0.251 232 F C 1.555 177.338 175.800 -0.027 0.000 0.993 232 F CA 1.197 59.200 58.000 0.005 0.000 0.869 232 F CB -1.594 37.429 39.000 0.038 0.000 0.762 232 F HN 0.809 nan 8.300 nan 0.000 0.817 233 G N -1.189 107.636 108.800 0.042 0.000 2.194 233 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.236 233 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.236 233 G C 0.245 175.135 174.900 -0.017 0.000 0.987 233 G CA -0.310 44.802 45.100 0.019 0.000 0.635 233 G HN 0.282 nan 8.290 nan 0.000 0.520 234 R N 0.899 121.371 120.500 -0.045 0.000 2.230 234 R HA 0.438 4.778 4.340 -0.001 0.000 0.337 234 R C 0.607 176.836 176.300 -0.119 0.000 1.063 234 R CA -0.775 55.282 56.100 -0.072 0.000 0.935 234 R CB 0.359 30.616 30.300 -0.072 0.000 1.121 234 R HN 0.200 nan 8.270 nan 0.000 0.486 235 M N 2.548 122.093 119.600 -0.092 0.000 2.435 235 M HA 0.070 4.550 4.480 -0.001 0.000 0.338 235 M C -0.094 176.132 176.300 -0.122 0.000 1.628 235 M CA 0.595 55.833 55.300 -0.103 0.000 1.215 235 M CB -0.475 32.083 32.600 -0.070 0.000 1.905 235 M HN 0.197 nan 8.290 nan 0.000 0.457 236 T N 6.343 120.792 114.554 -0.175 0.000 2.864 236 T HA 0.456 4.805 4.350 -0.001 0.000 0.299 236 T C -2.399 172.175 174.700 -0.211 0.000 1.011 236 T CA -1.172 60.807 62.100 -0.201 0.000 0.975 236 T CB 1.725 70.416 68.868 -0.295 0.000 0.962 236 T HN 0.389 nan 8.240 nan 0.000 0.448 237 P HA 0.413 nan 4.420 nan 0.000 0.271 237 P C -0.931 176.276 177.300 -0.156 0.000 1.218 237 P CA -0.314 62.710 63.100 -0.126 0.000 0.780 237 P CB 1.053 32.705 31.700 -0.080 0.000 0.901 238 V N 2.241 122.069 119.914 -0.144 0.000 2.852 238 V HA 0.163 4.283 4.120 -0.001 0.000 0.300 238 V C -0.116 175.944 176.094 -0.057 0.000 1.205 238 V CA -0.648 61.578 62.300 -0.124 0.000 0.940 238 V CB 2.203 33.855 31.823 -0.287 0.000 1.047 238 V HN 0.503 nan 8.190 nan 0.000 0.429 239 E N 3.555 123.748 120.200 -0.012 0.000 2.313 239 E HA 0.591 4.941 4.350 -0.001 0.000 0.276 239 E C -1.319 175.281 176.600 -0.000 0.000 1.031 239 E CA -0.520 55.865 56.400 -0.025 0.000 0.857 239 E CB 1.634 31.320 29.700 -0.022 0.000 1.040 239 E HN 0.238 nan 8.360 nan 0.000 0.408 240 L N 3.349 124.544 121.223 -0.047 0.000 2.482 240 L HA 0.144 4.483 4.340 -0.001 0.000 0.263 240 L C -0.789 176.016 176.870 -0.108 0.000 0.957 240 L CA -0.671 54.153 54.840 -0.027 0.000 0.836 240 L CB 1.860 43.923 42.059 0.007 0.000 1.324 240 L HN 0.555 nan 8.230 nan 0.000 0.406 241 D N 2.313 122.677 120.400 -0.060 0.000 2.372 241 D HA 0.029 4.669 4.640 -0.001 0.000 0.243 241 D C -0.168 176.116 176.300 -0.026 0.000 1.121 241 D CA -0.234 53.724 54.000 -0.070 0.000 0.898 241 D CB 0.624 41.436 40.800 0.020 0.000 1.202 241 D HN 0.200 nan 8.370 nan 0.000 0.428 242 F N 1.389 121.375 119.950 0.060 0.000 2.473 242 F HA 0.040 4.567 4.527 -0.001 0.000 0.405 242 F C 1.099 176.930 175.800 0.052 0.000 0.988 242 F CA 1.214 59.258 58.000 0.074 0.000 1.096 242 F CB -0.234 38.829 39.000 0.105 0.000 0.944 242 F HN 0.377 nan 8.300 nan 0.000 0.530 243 D N 3.609 124.134 120.400 0.208 0.000 3.391 243 D HA -0.032 4.607 4.640 -0.001 0.000 0.118 243 D C -1.194 175.160 176.300 0.090 0.000 0.838 243 D CA -0.443 53.634 54.000 0.128 0.000 1.987 243 D CB -0.645 40.216 40.800 0.101 0.000 0.979 243 D HN 0.679 nan 8.370 nan 0.000 0.907 244 Q N 2.190 122.043 119.800 0.088 0.000 3.258 244 Q HA 0.300 4.640 4.340 -0.001 0.000 0.214 244 Q C 0.447 176.480 176.000 0.055 0.000 0.873 244 Q CA -0.668 55.174 55.803 0.066 0.000 0.752 244 Q CB 1.878 30.654 28.738 0.063 0.000 1.396 244 Q HN 0.177 nan 8.270 nan 0.000 0.463 245 V N 0.000 119.939 119.914 0.041 0.000 2.409 245 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 245 V CA 0.000 62.318 62.300 0.030 0.000 1.235 245 V CB 0.000 31.834 31.823 0.018 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556