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 2v4j_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFISSGYNPE KPMANRITDI GPRKFDEFFP PVIAKNFGSW LYHEILEPGV DATA SEQUENCE LMHVAESGDK VYTVRVGAAR LMSITHIREM CDIADKYCGG HLRFTTRNNV DATA SEQUENCE EFMVADEASL KALKEDLASR KFDGGSLKFP IGGTGAGVSN IVHTQGWVHC DATA SEQUENCE HTPATDASGP VKAIMDEVFE DFQSMRLPAP VRISLACCIN MCGAVHCSDI DATA SEQUENCE GVVGIHRKPP MIDHEWTDQL cEIPLAVASC PTAAVRPTKL EIGDKKVNTI DATA SEQUENCE AIKNERCMYC GNCYTMcPAL PISDGEGDGV VIMVGGKVSN RISMPKFSKV DATA SEQUENCE VVAYIPNEPP RWPSLTKTIK HIIEVYSANA YKYERLGEWA ERIGWERFFS DATA SEQUENCE LTGLEFSHHL IDDFRDPAYY TWRQSTQFKF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.651 177.584 0.112 0.000 1.274 2 A CA 0.000 52.090 52.037 0.088 0.000 0.836 2 A CB 0.000 19.030 19.000 0.050 0.000 0.831 3 F N 1.866 121.826 119.950 0.017 0.000 2.623 3 F HA 0.301 4.830 4.527 0.003 0.000 0.381 3 F C 0.227 176.040 175.800 0.022 0.000 1.081 3 F CA 1.204 59.217 58.000 0.021 0.000 1.293 3 F CB 0.290 39.304 39.000 0.023 0.000 1.006 3 F HN 0.436 nan 8.300 nan 0.000 0.578 4 I N 6.039 126.166 120.570 -0.740 0.000 2.476 4 I HA 0.113 4.285 4.170 0.003 0.000 0.281 4 I C -0.259 175.447 176.117 -0.685 0.000 1.040 4 I CA -0.545 60.469 61.300 -0.477 0.000 1.094 4 I CB 1.453 39.296 38.000 -0.261 0.000 1.219 4 I HN 0.539 nan 8.210 nan 0.000 0.450 5 S N 3.157 118.642 115.700 -0.358 0.000 2.585 5 S HA 0.143 4.615 4.470 0.003 0.000 0.273 5 S C 1.194 175.755 174.600 -0.065 0.000 1.339 5 S CA 0.068 58.201 58.200 -0.112 0.000 1.028 5 S CB 0.977 64.278 63.200 0.168 0.000 0.906 5 S HN 0.726 nan 8.310 nan 0.000 0.528 6 S N 2.068 117.777 115.700 0.015 0.000 2.540 6 S HA 0.415 4.887 4.470 0.003 0.000 0.218 6 S C 1.265 175.902 174.600 0.062 0.000 0.977 6 S CA 0.378 58.591 58.200 0.021 0.000 0.918 6 S CB 0.098 63.313 63.200 0.025 0.000 0.806 6 S HN 1.854 nan 8.310 nan 0.000 0.496 7 G N 0.413 109.267 108.800 0.090 0.000 2.211 7 G HA2 -0.242 3.720 3.960 0.003 0.000 0.201 7 G HA3 -0.242 3.720 3.960 0.003 0.000 0.201 7 G C -0.182 174.789 174.900 0.117 0.000 0.997 7 G CA -0.166 44.983 45.100 0.082 0.000 0.652 7 G HN 0.620 nan 8.290 nan 0.000 0.500 8 Y N 2.296 122.625 120.300 0.048 0.000 2.544 8 Y HA 0.567 5.119 4.550 0.003 0.000 0.330 8 Y C 0.162 176.102 175.900 0.067 0.000 1.136 8 Y CA -0.717 57.416 58.100 0.055 0.000 1.417 8 Y CB 0.707 39.207 38.460 0.066 0.000 1.229 8 Y HN 0.133 nan 8.280 nan 0.000 0.532 9 N N 8.548 126.866 118.700 -0.638 0.000 2.589 9 N HA 0.330 5.072 4.740 0.003 0.000 0.232 9 N C -2.302 172.712 175.510 -0.827 0.000 1.015 9 N CA -2.596 50.124 53.050 -0.550 0.000 0.931 9 N CB 1.339 39.677 38.487 -0.249 0.000 1.150 9 N HN 0.350 nan 8.380 nan 0.000 0.512 10 P HA -0.118 nan 4.420 nan 0.000 0.219 10 P C 0.627 177.810 177.300 -0.196 0.000 1.146 10 P CA 1.131 64.000 63.100 -0.385 0.000 0.808 10 P CB 0.422 32.042 31.700 -0.132 0.000 0.779 11 E N -0.246 119.847 120.200 -0.179 0.000 2.152 11 E HA -0.067 4.285 4.350 0.003 0.000 0.192 11 E C 0.666 177.213 176.600 -0.088 0.000 0.983 11 E CA 0.981 57.319 56.400 -0.102 0.000 0.818 11 E CB -0.110 29.540 29.700 -0.082 0.000 0.758 11 E HN 0.361 nan 8.360 nan 0.000 0.467 12 K N 1.083 121.408 120.400 -0.126 0.000 2.877 12 K HA 0.157 4.479 4.320 0.003 0.000 0.176 12 K C -1.986 174.568 176.600 -0.077 0.000 1.075 12 K CA -1.375 54.866 56.287 -0.078 0.000 0.939 12 K CB 1.571 34.034 32.500 -0.063 0.000 1.237 12 K HN -0.115 nan 8.250 nan 0.000 0.607 13 P HA -0.202 nan 4.420 nan 0.000 0.216 13 P C 0.893 178.291 177.300 0.163 0.000 1.154 13 P CA 1.420 64.594 63.100 0.123 0.000 0.865 13 P CB 0.152 31.944 31.700 0.154 0.000 0.789 14 M N -1.217 118.432 119.600 0.083 0.000 2.563 14 M HA 0.197 4.679 4.480 0.003 0.000 0.231 14 M C 0.935 177.268 176.300 0.055 0.000 1.136 14 M CA -0.790 54.552 55.300 0.070 0.000 1.026 14 M CB -1.269 31.358 32.600 0.046 0.000 1.597 14 M HN -0.188 nan 8.290 nan 0.000 0.495 15 A N 1.294 124.141 122.820 0.045 0.000 2.320 15 A HA 0.400 4.722 4.320 0.003 0.000 0.287 15 A C 0.995 178.609 177.584 0.050 0.000 1.181 15 A CA -0.169 51.886 52.037 0.029 0.000 0.831 15 A CB 0.043 19.043 19.000 0.000 0.000 1.102 15 A HN 0.632 nan 8.150 nan 0.000 0.513 16 N N -0.273 118.452 118.700 0.043 0.000 2.782 16 N HA -0.160 4.583 4.740 0.003 0.000 0.251 16 N C 0.122 175.671 175.510 0.065 0.000 1.101 16 N CA 1.119 54.199 53.050 0.049 0.000 0.764 16 N CB -0.498 38.019 38.487 0.050 0.000 1.122 16 N HN 0.879 nan 8.380 nan 0.000 0.561 17 R N 1.306 121.847 120.500 0.068 0.000 2.351 17 R HA 0.315 4.657 4.340 0.003 0.000 0.318 17 R C 0.155 176.479 176.300 0.041 0.000 1.055 17 R CA 0.138 56.278 56.100 0.067 0.000 0.968 17 R CB 0.314 30.655 30.300 0.069 0.000 0.974 17 R HN 0.158 nan 8.270 nan 0.000 0.439 18 I N 4.972 125.562 120.570 0.033 0.000 2.336 18 I HA 0.267 4.439 4.170 0.003 0.000 0.292 18 I C 0.189 176.315 176.117 0.014 0.000 0.991 18 I CA -0.368 60.944 61.300 0.021 0.000 1.227 18 I CB 1.718 39.729 38.000 0.019 0.000 1.366 18 I HN 0.762 nan 8.210 nan 0.000 0.466 19 T N -0.008 114.553 114.554 0.012 0.000 2.883 19 T HA 0.373 4.725 4.350 0.003 0.000 0.296 19 T C -0.449 174.255 174.700 0.006 0.000 1.117 19 T CA -0.694 61.411 62.100 0.008 0.000 1.006 19 T CB 1.923 70.796 68.868 0.009 0.000 1.191 19 T HN 0.576 nan 8.240 nan 0.000 0.508 20 D N -0.055 120.348 120.400 0.005 0.000 2.772 20 D HA -0.142 4.500 4.640 0.003 0.000 0.233 20 D C 0.978 177.281 176.300 0.004 0.000 1.143 20 D CA 1.185 55.188 54.000 0.004 0.000 0.700 20 D CB -1.596 39.208 40.800 0.005 0.000 1.076 20 D HN 0.819 nan 8.370 nan 0.000 0.430 21 I N -4.154 116.418 120.570 0.003 0.000 3.427 21 I HA 0.306 4.478 4.170 0.003 0.000 0.288 21 I C 1.482 177.600 176.117 0.002 0.000 1.249 21 I CA 0.504 61.805 61.300 0.002 0.000 1.421 21 I CB 0.023 38.025 38.000 0.002 0.000 1.086 21 I HN 0.190 nan 8.210 nan 0.000 0.448 22 G N 2.701 111.503 108.800 0.005 0.000 2.645 22 G HA2 -0.237 3.725 3.960 0.003 0.000 0.246 22 G HA3 -0.237 3.725 3.960 0.003 0.000 0.246 22 G C -2.208 172.699 174.900 0.010 0.000 1.322 22 G CA -0.038 45.067 45.100 0.008 0.000 0.898 22 G HN 0.477 nan 8.290 nan 0.000 0.573 23 P HA 0.556 nan 4.420 nan 0.000 0.284 23 P C -0.331 176.975 177.300 0.010 0.000 1.292 23 P CA -0.803 62.311 63.100 0.024 0.000 0.800 23 P CB 0.655 32.377 31.700 0.035 0.000 1.188 24 R N 0.482 120.991 120.500 0.015 0.000 2.590 24 R HA 0.144 4.486 4.340 0.003 0.000 0.274 24 R C 0.607 176.844 176.300 -0.106 0.000 1.061 24 R CA -0.264 55.804 56.100 -0.054 0.000 1.081 24 R CB -0.169 30.114 30.300 -0.028 0.000 0.984 24 R HN 0.526 nan 8.270 nan 0.000 0.448 25 K N 2.679 122.968 120.400 -0.185 0.000 2.524 25 K HA -0.118 4.204 4.320 0.003 0.000 0.279 25 K C 1.222 177.621 176.600 -0.334 0.000 0.993 25 K CA 0.123 56.285 56.287 -0.207 0.000 1.030 25 K CB 0.236 32.551 32.500 -0.309 0.000 0.891 25 K HN 0.475 nan 8.250 nan 0.000 0.488 26 F N 3.042 122.860 119.950 -0.220 0.000 2.115 26 F HA -0.274 4.253 4.527 -0.001 0.000 0.300 26 F C 1.402 176.841 175.800 -0.601 0.000 1.092 26 F CA 1.689 59.548 58.000 -0.236 0.000 1.245 26 F CB -0.560 38.396 39.000 -0.073 0.000 0.995 26 F HN 0.711 nan 8.300 nan 0.000 0.481 27 D N -0.244 119.068 120.400 -1.813 0.000 2.340 27 D HA -0.099 4.543 4.640 0.003 0.000 0.220 27 D C 1.686 177.194 176.300 -1.321 0.000 1.039 27 D CA 0.505 53.206 54.000 -2.164 0.000 0.866 27 D CB -0.838 38.942 40.800 -1.700 0.000 0.913 27 D HN 0.612 nan 8.370 nan 0.000 0.523 28 E N -0.266 119.334 120.200 -1.001 0.000 2.097 28 E HA -0.172 4.180 4.350 0.003 0.000 0.196 28 E C 0.382 176.552 176.600 -0.717 0.000 1.000 28 E CA 0.985 56.852 56.400 -0.889 0.000 0.804 28 E CB -0.097 28.920 29.700 -1.138 0.000 0.740 28 E HN 0.435 nan 8.360 nan 0.000 0.454 29 F N -0.232 119.609 119.950 -0.182 0.000 2.750 29 F HA 0.203 4.733 4.527 0.006 0.000 0.297 29 F C 0.019 175.922 175.800 0.172 0.000 1.138 29 F CA -1.088 56.946 58.000 0.056 0.000 1.346 29 F CB 0.338 39.402 39.000 0.107 0.000 0.965 29 F HN -0.185 nan 8.300 nan 0.000 0.514 30 F N 2.526 122.512 119.950 0.060 0.000 2.563 30 F HA 0.213 4.743 4.527 0.005 0.000 0.363 30 F C -1.839 173.788 175.800 -0.290 0.000 1.123 30 F CA -3.342 54.637 58.000 -0.036 0.000 1.307 30 F CB -0.208 38.776 39.000 -0.026 0.000 1.115 30 F HN -0.126 nan 8.300 nan 0.000 0.592 31 P HA 0.151 nan 4.420 nan 0.000 0.274 31 P C -2.039 175.162 177.300 -0.164 0.000 1.231 31 P CA -1.048 61.706 63.100 -0.577 0.000 0.790 31 P CB 0.400 31.950 31.700 -0.249 0.000 0.951 32 P HA -0.180 nan 4.420 nan 0.000 0.216 32 P C 1.550 178.873 177.300 0.038 0.000 1.153 32 P CA 1.034 64.147 63.100 0.022 0.000 0.858 32 P CB -0.100 31.634 31.700 0.057 0.000 0.789 33 V N -0.674 119.269 119.914 0.049 0.000 2.490 33 V HA -0.197 3.925 4.120 0.003 0.000 0.250 33 V C 2.039 178.208 176.094 0.124 0.000 1.061 33 V CA 1.601 63.950 62.300 0.082 0.000 1.064 33 V CB -0.983 30.908 31.823 0.113 0.000 0.670 33 V HN -0.068 nan 8.190 nan 0.000 0.461 34 I N 0.694 121.322 120.570 0.098 0.000 2.133 34 I HA -0.145 4.028 4.170 0.003 0.000 0.238 34 I C 2.832 179.003 176.117 0.091 0.000 1.074 34 I CA 1.953 63.314 61.300 0.102 0.000 1.342 34 I CB -1.934 35.977 38.000 -0.148 0.000 1.053 34 I HN 0.372 nan 8.210 nan 0.000 0.404 35 A N 0.859 123.728 122.820 0.082 0.000 1.917 35 A HA -0.282 4.040 4.320 0.003 0.000 0.219 35 A C 2.468 180.114 177.584 0.103 0.000 1.182 35 A CA 2.287 54.420 52.037 0.159 0.000 0.633 35 A CB -0.684 18.414 19.000 0.164 0.000 0.819 35 A HN 0.467 nan 8.150 nan 0.000 0.448 36 K N -0.469 119.960 120.400 0.049 0.000 2.057 36 K HA -0.126 4.196 4.320 0.003 0.000 0.206 36 K C 0.844 177.406 176.600 -0.065 0.000 1.050 36 K CA 1.732 58.017 56.287 -0.002 0.000 0.935 36 K CB -0.204 32.286 32.500 -0.016 0.000 0.715 36 K HN 0.529 nan 8.250 nan 0.000 0.439 37 N N -0.069 118.545 118.700 -0.143 0.000 2.268 37 N HA 0.061 4.803 4.740 0.003 0.000 0.204 37 N C -0.723 174.491 175.510 -0.493 0.000 1.124 37 N CA -0.364 52.400 53.050 -0.477 0.000 0.838 37 N CB 0.095 38.013 38.487 -0.948 0.000 0.994 37 N HN 0.079 nan 8.380 nan 0.000 0.489 38 F N 1.605 121.436 119.950 -0.198 0.000 2.580 38 F HA 0.072 4.601 4.527 0.003 0.000 0.398 38 F C 1.576 177.327 175.800 -0.081 0.000 1.023 38 F CA 0.796 58.779 58.000 -0.027 0.000 1.188 38 F CB 0.017 39.046 39.000 0.049 0.000 1.005 38 F HN 0.294 nan 8.300 nan 0.000 0.546 39 G N 3.480 112.050 108.800 -0.384 0.000 2.153 39 G HA2 -0.297 3.665 3.960 0.003 0.000 0.252 39 G HA3 -0.297 3.665 3.960 0.003 0.000 0.252 39 G C 0.572 175.345 174.900 -0.212 0.000 0.994 39 G CA 0.448 45.396 45.100 -0.254 0.000 0.698 39 G HN 0.783 nan 8.290 nan 0.000 0.521 40 S N -0.684 114.732 115.700 -0.473 0.000 2.741 40 S HA 0.356 4.828 4.470 0.003 0.000 0.247 40 S C 0.156 174.456 174.600 -0.500 0.000 1.050 40 S CA -0.763 57.188 58.200 -0.415 0.000 1.025 40 S CB 0.063 63.040 63.200 -0.372 0.000 0.897 40 S HN 0.465 nan 8.310 nan 0.000 0.508 41 W N 0.933 122.189 121.300 -0.072 0.000 2.218 41 W HA 0.440 5.102 4.660 0.002 0.000 0.326 41 W C 1.074 177.580 176.519 -0.022 0.000 1.276 41 W CA -0.596 56.715 57.345 -0.057 0.000 1.210 41 W CB 0.419 29.853 29.460 -0.043 0.000 1.143 41 W HN 0.120 nan 8.180 nan 0.000 0.563 42 L N 1.896 123.231 121.223 0.188 0.000 2.433 42 L HA 0.212 4.554 4.340 0.003 0.000 0.200 42 L C -0.158 176.878 176.870 0.276 0.000 1.059 42 L CA 0.297 55.246 54.840 0.181 0.000 0.835 42 L CB -0.130 42.039 42.059 0.183 0.000 1.076 42 L HN 0.615 nan 8.230 nan 0.000 0.481 43 Y N -2.191 118.186 120.300 0.128 0.000 2.788 43 Y HA 0.556 5.108 4.550 0.004 0.000 0.335 43 Y C -0.930 174.974 175.900 0.007 0.000 1.287 43 Y CA -1.505 56.631 58.100 0.059 0.000 1.068 43 Y CB 0.722 39.164 38.460 -0.030 0.000 1.340 43 Y HN 0.007 nan 8.280 nan 0.000 0.449 44 H N -0.923 118.119 119.070 -0.047 0.000 2.977 44 H HA 0.756 5.314 4.556 0.004 0.000 0.350 44 H C -1.879 173.390 175.328 -0.097 0.000 1.238 44 H CA -1.029 54.780 56.048 -0.398 0.000 1.124 44 H CB 2.644 31.863 29.762 -0.905 0.000 1.866 44 H HN 0.921 nan 8.280 nan 0.000 0.550 45 E N 1.053 121.132 120.200 -0.201 0.000 2.340 45 E HA 0.407 4.759 4.350 0.003 0.000 0.273 45 E C -0.693 175.894 176.600 -0.022 0.000 0.891 45 E CA -0.908 55.413 56.400 -0.133 0.000 0.757 45 E CB 3.158 32.846 29.700 -0.020 0.000 1.231 45 E HN 0.423 nan 8.360 nan 0.000 0.439 46 I N 3.556 124.122 120.570 -0.007 0.000 2.310 46 I HA 0.094 4.266 4.170 0.003 0.000 0.287 46 I C 1.230 177.352 176.117 0.008 0.000 1.073 46 I CA -0.082 61.231 61.300 0.022 0.000 1.216 46 I CB 0.414 38.428 38.000 0.024 0.000 1.415 46 I HN 0.476 nan 8.210 nan 0.000 0.480 47 L N 5.350 126.588 121.223 0.025 0.000 2.083 47 L HA -0.086 4.256 4.340 0.003 0.000 0.209 47 L C 0.918 177.794 176.870 0.009 0.000 1.083 47 L CA 1.369 56.227 54.840 0.030 0.000 0.752 47 L CB -0.427 41.671 42.059 0.065 0.000 0.899 47 L HN 0.714 nan 8.230 nan 0.000 0.433 48 E N -2.148 118.052 120.200 0.000 0.000 2.427 48 E HA 0.290 4.642 4.350 0.003 0.000 0.279 48 E C -2.874 173.704 176.600 -0.037 0.000 1.120 48 E CA -1.921 54.468 56.400 -0.019 0.000 0.869 48 E CB 0.813 30.504 29.700 -0.015 0.000 1.393 48 E HN -0.310 nan 8.360 nan 0.000 0.443 49 P HA 0.108 nan 4.420 nan 0.000 0.261 49 P C 0.578 177.814 177.300 -0.106 0.000 1.203 49 P CA 1.994 65.030 63.100 -0.107 0.000 0.767 49 P CB 0.329 31.952 31.700 -0.129 0.000 0.785 50 G N 1.735 110.463 108.800 -0.121 0.000 2.175 50 G HA2 -0.182 3.780 3.960 0.003 0.000 0.244 50 G HA3 -0.182 3.780 3.960 0.003 0.000 0.244 50 G C -0.117 174.770 174.900 -0.021 0.000 0.982 50 G CA -0.089 44.959 45.100 -0.087 0.000 0.641 50 G HN 0.523 nan 8.290 nan 0.000 0.527 51 V N 1.519 121.428 119.914 -0.009 0.000 2.487 51 V HA 0.789 4.911 4.120 0.003 0.000 0.298 51 V C 0.268 176.387 176.094 0.042 0.000 1.028 51 V CA -0.781 61.536 62.300 0.030 0.000 0.860 51 V CB 1.697 33.542 31.823 0.036 0.000 0.991 51 V HN 0.353 nan 8.190 nan 0.000 0.427 52 L N 4.218 125.478 121.223 0.062 0.000 2.323 52 L HA 0.756 5.098 4.340 0.003 0.000 0.265 52 L C -0.483 176.414 176.870 0.045 0.000 1.012 52 L CA -0.651 54.221 54.840 0.053 0.000 0.820 52 L CB 2.319 44.418 42.059 0.066 0.000 1.334 52 L HN 0.608 nan 8.230 nan 0.000 0.427 53 M N 0.969 120.536 119.600 -0.055 0.000 2.326 53 M HA 0.470 4.952 4.480 0.003 0.000 0.292 53 M C -1.902 174.207 176.300 -0.318 0.000 1.081 53 M CA -0.393 54.787 55.300 -0.200 0.000 0.919 53 M CB 1.927 34.414 32.600 -0.188 0.000 1.634 53 M HN 0.603 nan 8.290 nan 0.000 0.451 54 H N 2.347 121.225 119.070 -0.321 0.000 2.489 54 H HA 0.608 5.166 4.556 0.004 0.000 0.343 54 H C -1.107 174.118 175.328 -0.171 0.000 1.086 54 H CA -0.324 55.551 56.048 -0.288 0.000 1.198 54 H CB 2.039 31.455 29.762 -0.576 0.000 1.490 54 H HN 0.401 nan 8.280 nan 0.000 0.504 55 V N 2.722 122.523 119.914 -0.188 0.000 2.384 55 V HA 0.624 4.747 4.120 0.003 0.000 0.287 55 V C 0.302 176.403 176.094 0.012 0.000 1.020 55 V CA -0.788 61.382 62.300 -0.216 0.000 0.850 55 V CB 1.173 32.582 31.823 -0.690 0.000 0.987 55 V HN 0.954 nan 8.190 nan 0.000 0.436 56 A N 3.128 125.958 122.820 0.016 0.000 2.264 56 A HA 0.533 4.855 4.320 0.003 0.000 0.304 56 A C 0.994 178.486 177.584 -0.153 0.000 1.100 56 A CA -0.414 51.495 52.037 -0.213 0.000 0.839 56 A CB 0.425 19.066 19.000 -0.599 0.000 1.121 56 A HN 0.889 nan 8.150 nan 0.000 0.496 57 E N 0.299 120.393 120.200 -0.176 0.000 2.209 57 E HA -0.194 4.158 4.350 0.003 0.000 0.196 57 E C 1.981 178.530 176.600 -0.085 0.000 0.993 57 E CA 1.604 57.945 56.400 -0.098 0.000 0.819 57 E CB -0.081 29.558 29.700 -0.102 0.000 0.745 57 E HN 0.804 nan 8.360 nan 0.000 0.477 58 S N -1.080 114.546 115.700 -0.123 0.000 2.481 58 S HA 0.042 4.514 4.470 0.003 0.000 0.231 58 S C 1.685 176.254 174.600 -0.052 0.000 0.996 58 S CA 0.796 58.944 58.200 -0.086 0.000 0.942 58 S CB 0.406 63.542 63.200 -0.107 0.000 0.768 58 S HN 0.392 nan 8.310 nan 0.000 0.520 59 G N 0.557 109.326 108.800 -0.051 0.000 2.232 59 G HA2 -0.195 3.767 3.960 0.003 0.000 0.226 59 G HA3 -0.195 3.767 3.960 0.003 0.000 0.226 59 G C -0.365 174.526 174.900 -0.014 0.000 0.996 59 G CA -0.033 45.057 45.100 -0.017 0.000 0.626 59 G HN 0.554 nan 8.290 nan 0.000 0.509 60 D N 1.325 121.705 120.400 -0.033 0.000 2.449 60 D HA 0.492 5.134 4.640 0.003 0.000 0.236 60 D C 0.675 176.988 176.300 0.022 0.000 1.149 60 D CA 0.734 54.731 54.000 -0.005 0.000 0.878 60 D CB 0.611 41.391 40.800 -0.032 0.000 1.198 60 D HN 0.438 nan 8.370 nan 0.000 0.446 61 K N 0.190 120.612 120.400 0.036 0.000 2.375 61 K HA 0.677 4.999 4.320 0.003 0.000 0.249 61 K C -1.362 175.196 176.600 -0.070 0.000 0.942 61 K CA -1.001 55.252 56.287 -0.057 0.000 0.806 61 K CB 2.928 35.323 32.500 -0.176 0.000 1.227 61 K HN 0.128 nan 8.250 nan 0.000 0.430 62 V N 3.572 123.368 119.914 -0.196 0.000 2.638 62 V HA 0.487 4.609 4.120 0.003 0.000 0.306 62 V C -1.868 174.020 176.094 -0.343 0.000 1.052 62 V CA -0.574 61.644 62.300 -0.137 0.000 0.885 62 V CB 1.149 32.950 31.823 -0.037 0.000 0.999 62 V HN 0.615 nan 8.190 nan 0.000 0.424 63 Y N 3.126 123.448 120.300 0.035 0.000 2.352 63 Y HA 0.675 5.227 4.550 0.004 0.000 0.339 63 Y C 0.621 176.532 175.900 0.018 0.000 0.992 63 Y CA -0.608 57.508 58.100 0.028 0.000 1.100 63 Y CB 2.248 40.723 38.460 0.025 0.000 1.192 63 Y HN 0.533 nan 8.280 nan 0.000 0.458 64 T N 3.389 118.018 114.554 0.126 0.000 2.807 64 T HA 0.534 4.886 4.350 0.003 0.000 0.279 64 T C -0.834 173.913 174.700 0.079 0.000 0.993 64 T CA -0.685 61.457 62.100 0.069 0.000 0.970 64 T CB 1.114 69.980 68.868 -0.003 0.000 0.950 64 T HN 0.303 nan 8.240 nan 0.000 0.441 65 V N 4.057 124.025 119.914 0.090 0.000 2.334 65 V HA 0.464 4.586 4.120 0.003 0.000 0.281 65 V C 0.283 176.442 176.094 0.108 0.000 1.016 65 V CA -0.874 61.482 62.300 0.093 0.000 0.832 65 V CB 1.174 33.051 31.823 0.090 0.000 0.999 65 V HN 0.688 nan 8.190 nan 0.000 0.439 66 R N 3.674 124.214 120.500 0.066 0.000 2.312 66 R HA 0.745 5.087 4.340 0.003 0.000 0.311 66 R C -1.415 174.975 176.300 0.151 0.000 1.004 66 R CA -0.272 55.867 56.100 0.066 0.000 0.902 66 R CB 1.644 31.950 30.300 0.011 0.000 1.073 66 R HN 0.518 nan 8.270 nan 0.000 0.457 67 V N 3.450 123.497 119.914 0.222 0.000 2.656 67 V HA 0.448 4.570 4.120 0.003 0.000 0.307 67 V C 0.449 176.784 176.094 0.401 0.000 1.051 67 V CA -0.668 61.847 62.300 0.358 0.000 0.893 67 V CB 1.988 34.061 31.823 0.417 0.000 0.999 67 V HN 1.016 nan 8.190 nan 0.000 0.426 68 G N 2.719 111.803 108.800 0.473 0.000 2.614 68 G HA2 0.591 4.554 3.960 0.003 0.000 0.239 68 G HA3 0.591 4.554 3.960 0.003 0.000 0.239 68 G C -0.284 174.750 174.900 0.224 0.000 1.240 68 G CA 0.537 45.778 45.100 0.235 0.000 0.842 68 G HN 1.388 nan 8.290 nan 0.000 0.584 69 A N -0.409 122.510 122.820 0.164 0.000 2.589 69 A HA 0.721 5.043 4.320 0.003 0.000 0.296 69 A C 0.543 178.204 177.584 0.129 0.000 1.062 69 A CA 0.219 52.378 52.037 0.203 0.000 0.686 69 A CB 1.008 20.199 19.000 0.317 0.000 1.282 69 A HN 1.850 nan 8.150 nan 0.000 0.404 70 A N 0.771 123.639 122.820 0.080 0.000 2.235 70 A HA 0.305 4.627 4.320 0.003 0.000 0.208 70 A C 1.739 179.401 177.584 0.130 0.000 1.172 70 A CA 1.335 53.404 52.037 0.052 0.000 0.786 70 A CB -0.452 18.520 19.000 -0.046 0.000 0.804 70 A HN 1.323 nan 8.150 nan 0.000 0.479 71 R N -2.835 117.756 120.500 0.152 0.000 1.384 71 R HA -0.238 4.104 4.340 0.003 0.000 0.053 71 R C 0.269 176.607 176.300 0.064 0.000 0.951 71 R CA 1.898 58.066 56.100 0.113 0.000 1.970 71 R CB -1.916 28.419 30.300 0.059 0.000 0.294 71 R HN 0.736 nan 8.270 nan 0.000 0.723 72 L N 3.499 124.762 121.223 0.067 0.000 2.369 72 L HA 0.426 4.768 4.340 0.003 0.000 0.279 72 L C 0.423 177.308 176.870 0.024 0.000 1.108 72 L CA 0.569 55.429 54.840 0.033 0.000 0.852 72 L CB 0.230 42.315 42.059 0.043 0.000 1.169 72 L HN 0.335 nan 8.230 nan 0.000 0.452 73 M N 2.935 122.559 119.600 0.040 0.000 2.569 73 M HA 0.670 5.152 4.480 0.003 0.000 0.279 73 M C -0.458 175.898 176.300 0.093 0.000 1.253 73 M CA -0.667 54.671 55.300 0.063 0.000 0.867 73 M CB 1.844 34.538 32.600 0.157 0.000 1.727 73 M HN 0.491 nan 8.290 nan 0.000 0.467 74 S N 1.120 116.895 115.700 0.126 0.000 2.632 74 S HA 0.452 4.924 4.470 0.003 0.000 0.267 74 S C 1.067 175.766 174.600 0.166 0.000 1.276 74 S CA -0.629 57.648 58.200 0.129 0.000 0.998 74 S CB 0.665 63.943 63.200 0.131 0.000 0.953 74 S HN 0.954 nan 8.310 nan 0.000 0.547 75 I N -1.929 118.711 120.570 0.118 0.000 2.830 75 I HA -0.036 4.136 4.170 0.003 0.000 0.263 75 I C 1.747 177.940 176.117 0.126 0.000 1.230 75 I CA 0.935 62.300 61.300 0.107 0.000 1.480 75 I CB -1.216 36.824 38.000 0.066 0.000 1.095 75 I HN 0.575 nan 8.210 nan 0.000 0.455 76 T N 0.387 115.027 114.554 0.144 0.000 2.777 76 T HA -0.209 4.143 4.350 0.003 0.000 0.266 76 T C 1.816 176.636 174.700 0.201 0.000 1.040 76 T CA 2.211 64.400 62.100 0.148 0.000 1.141 76 T CB -0.466 68.489 68.868 0.144 0.000 0.868 76 T HN 0.568 nan 8.240 nan 0.000 0.444 77 H N 0.715 119.884 119.070 0.165 0.000 2.357 77 H HA 0.135 4.693 4.556 0.003 0.000 0.301 77 H C 2.019 177.494 175.328 0.245 0.000 1.082 77 H CA 1.231 57.410 56.048 0.218 0.000 1.342 77 H CB -0.411 29.502 29.762 0.252 0.000 1.389 77 H HN 0.297 nan 8.280 nan 0.000 0.511 78 I N 0.013 120.728 120.570 0.242 0.000 2.226 78 I HA -0.279 3.893 4.170 0.003 0.000 0.245 78 I C 2.475 178.657 176.117 0.108 0.000 1.100 78 I CA 1.380 62.791 61.300 0.185 0.000 1.374 78 I CB -0.256 37.851 38.000 0.178 0.000 1.057 78 I HN 0.247 nan 8.210 nan 0.000 0.413 79 R N 0.459 121.015 120.500 0.093 0.000 2.081 79 R HA -0.229 4.113 4.340 0.003 0.000 0.235 79 R C 2.236 178.562 176.300 0.042 0.000 1.131 79 R CA 1.707 57.842 56.100 0.058 0.000 0.960 79 R CB -0.321 30.012 30.300 0.054 0.000 0.856 79 R HN 0.417 nan 8.270 nan 0.000 0.436 80 E N 0.677 120.907 120.200 0.050 0.000 2.077 80 E HA -0.205 4.147 4.350 0.003 0.000 0.193 80 E C 1.876 178.472 176.600 -0.007 0.000 0.989 80 E CA 1.273 57.696 56.400 0.038 0.000 0.800 80 E CB 0.038 29.790 29.700 0.086 0.000 0.746 80 E HN 0.275 nan 8.360 nan 0.000 0.452 81 M N -0.094 119.502 119.600 -0.006 0.000 2.229 81 M HA -0.147 4.335 4.480 0.003 0.000 0.264 81 M C 2.436 178.778 176.300 0.070 0.000 1.063 81 M CA 0.810 56.110 55.300 -0.001 0.000 1.114 81 M CB -0.127 32.532 32.600 0.098 0.000 1.387 81 M HN 0.347 nan 8.290 nan 0.000 0.420 82 C N 0.637 119.967 119.300 0.050 0.000 2.440 82 C HA -0.129 4.333 4.460 0.003 0.000 0.278 82 C C 2.206 177.197 174.990 0.002 0.000 1.295 82 C CA 0.791 59.829 59.018 0.033 0.000 1.738 82 C CB -0.963 26.786 27.740 0.015 0.000 1.987 82 C HN 0.533 nan 8.230 nan 0.000 0.492 83 D N 0.997 121.388 120.400 -0.015 0.000 2.084 83 D HA -0.072 4.570 4.640 0.003 0.000 0.194 83 D C 1.927 178.189 176.300 -0.063 0.000 0.990 83 D CA 1.154 55.130 54.000 -0.040 0.000 0.826 83 D CB -0.438 40.341 40.800 -0.034 0.000 0.971 83 D HN 0.423 nan 8.370 nan 0.000 0.453 84 I N 1.147 121.666 120.570 -0.084 0.000 2.208 84 I HA -0.281 3.891 4.170 0.003 0.000 0.245 84 I C 2.414 178.515 176.117 -0.027 0.000 1.097 84 I CA 1.101 62.330 61.300 -0.118 0.000 1.363 84 I CB -0.203 37.544 38.000 -0.422 0.000 1.051 84 I HN -0.065 nan 8.210 nan 0.000 0.413 85 A N 0.186 123.037 122.820 0.052 0.000 1.933 85 A HA -0.229 4.093 4.320 0.003 0.000 0.218 85 A C 1.979 179.592 177.584 0.048 0.000 1.175 85 A CA 1.935 54.065 52.037 0.155 0.000 0.628 85 A CB -0.499 18.613 19.000 0.187 0.000 0.814 85 A HN 0.323 nan 8.150 nan 0.000 0.444 86 D N -0.653 119.734 120.400 -0.021 0.000 2.144 86 D HA -0.111 4.531 4.640 0.003 0.000 0.200 86 D C 1.923 178.156 176.300 -0.112 0.000 0.978 86 D CA 1.387 55.347 54.000 -0.067 0.000 0.833 86 D CB -0.128 40.628 40.800 -0.074 0.000 0.961 86 D HN 0.577 nan 8.370 nan 0.000 0.470 87 K N -0.711 119.577 120.400 -0.187 0.000 2.025 87 K HA -0.139 4.183 4.320 0.003 0.000 0.207 87 K C 1.439 177.736 176.600 -0.506 0.000 1.049 87 K CA 1.234 57.266 56.287 -0.426 0.000 0.933 87 K CB 0.045 32.138 32.500 -0.677 0.000 0.714 87 K HN 0.184 nan 8.250 nan 0.000 0.438 88 Y N -1.814 118.453 120.300 -0.056 0.000 2.535 88 Y HA 0.156 4.707 4.550 0.003 0.000 0.264 88 Y C 1.404 177.317 175.900 0.022 0.000 1.087 88 Y CA -0.443 57.637 58.100 -0.033 0.000 1.285 88 Y CB 0.637 39.053 38.460 -0.073 0.000 1.200 88 Y HN 0.065 nan 8.280 nan 0.000 0.514 89 C N 0.112 119.529 119.300 0.195 0.000 2.881 89 C HA 0.627 5.089 4.460 0.003 0.000 0.290 89 C C 1.784 176.897 174.990 0.205 0.000 1.362 89 C CA -0.202 58.945 59.018 0.215 0.000 1.757 89 C CB -0.545 27.358 27.740 0.273 0.000 2.265 89 C HN 0.804 nan 8.230 nan 0.000 0.600 90 G N 1.085 109.949 108.800 0.108 0.000 2.179 90 G HA2 0.069 4.031 3.960 0.003 0.000 0.257 90 G HA3 0.069 4.031 3.960 0.003 0.000 0.257 90 G C 1.014 175.814 174.900 -0.167 0.000 1.010 90 G CA 0.681 45.812 45.100 0.051 0.000 0.736 90 G HN 1.722 nan 8.290 nan 0.000 0.513 91 G N -1.770 106.951 108.800 -0.131 0.000 2.157 91 G HA2 -0.238 3.724 3.960 0.003 0.000 0.248 91 G HA3 -0.238 3.724 3.960 0.003 0.000 0.248 91 G C 0.149 174.894 174.900 -0.258 0.000 0.979 91 G CA 0.729 45.703 45.100 -0.210 0.000 0.650 91 G HN 1.312 nan 8.290 nan 0.000 0.529 92 H N -0.019 119.102 119.070 0.085 0.000 2.479 92 H HA 0.781 5.338 4.556 0.003 0.000 0.335 92 H C 0.740 176.109 175.328 0.067 0.000 1.142 92 H CA 0.554 56.654 56.048 0.087 0.000 1.234 92 H CB 1.813 31.646 29.762 0.120 0.000 1.503 92 H HN 0.730 nan 8.280 nan 0.000 0.510 93 L N -0.710 120.589 121.223 0.127 0.000 2.765 93 L HA 0.707 5.049 4.340 0.003 0.000 0.263 93 L C -1.298 175.522 176.870 -0.083 0.000 1.068 93 L CA -1.087 53.688 54.840 -0.107 0.000 0.903 93 L CB 2.896 44.762 42.059 -0.323 0.000 1.512 93 L HN 0.407 nan 8.230 nan 0.000 0.404 94 R N 0.247 120.590 120.500 -0.263 0.000 2.740 94 R HA 0.689 5.031 4.340 0.003 0.000 0.273 94 R C -2.141 173.987 176.300 -0.286 0.000 0.998 94 R CA -0.580 55.455 56.100 -0.109 0.000 0.900 94 R CB 2.543 32.798 30.300 -0.075 0.000 1.223 94 R HN 0.632 nan 8.270 nan 0.000 0.466 95 F N 0.389 120.317 119.950 -0.037 0.000 2.508 95 F HA 0.310 4.839 4.527 0.004 0.000 0.325 95 F C 1.069 176.867 175.800 -0.002 0.000 1.090 95 F CA -0.352 57.637 58.000 -0.018 0.000 0.945 95 F CB 2.175 41.179 39.000 0.007 0.000 1.156 95 F HN 0.485 nan 8.300 nan 0.000 0.463 96 T N -2.754 111.888 114.554 0.147 0.000 2.810 96 T HA 0.190 4.542 4.350 0.003 0.000 0.277 96 T C 1.197 175.959 174.700 0.103 0.000 0.973 96 T CA 0.062 62.216 62.100 0.090 0.000 0.949 96 T CB 1.109 70.008 68.868 0.053 0.000 1.075 96 T HN 0.695 nan 8.240 nan 0.000 0.537 97 T N -1.954 112.637 114.554 0.061 0.000 3.118 97 T HA 0.118 4.470 4.350 0.003 0.000 0.260 97 T C 1.294 176.025 174.700 0.051 0.000 1.139 97 T CA 0.171 62.300 62.100 0.048 0.000 1.085 97 T CB -0.254 68.629 68.868 0.025 0.000 0.934 97 T HN 0.651 nan 8.240 nan 0.000 0.518 98 R N 0.993 121.535 120.500 0.071 0.000 2.586 98 R HA 0.294 4.636 4.340 0.003 0.000 0.336 98 R C -0.266 176.104 176.300 0.116 0.000 1.060 98 R CA -0.161 55.989 56.100 0.082 0.000 1.079 98 R CB -0.135 30.218 30.300 0.088 0.000 1.317 98 R HN 0.469 nan 8.270 nan 0.000 0.568 99 N N 0.468 119.249 118.700 0.135 0.000 2.725 99 N HA -0.192 4.550 4.740 0.003 0.000 0.249 99 N C -0.738 174.918 175.510 0.242 0.000 1.103 99 N CA 0.468 53.639 53.050 0.202 0.000 0.707 99 N CB -0.923 37.646 38.487 0.137 0.000 1.043 99 N HN 0.249 nan 8.380 nan 0.000 0.553 100 N N -0.244 118.571 118.700 0.193 0.000 2.476 100 N HA 0.586 5.328 4.740 0.003 0.000 0.276 100 N C -0.330 175.201 175.510 0.035 0.000 1.204 100 N CA -0.373 52.778 53.050 0.169 0.000 0.974 100 N CB 1.299 39.893 38.487 0.179 0.000 1.204 100 N HN -0.042 nan 8.380 nan 0.000 0.543 101 V N 0.680 120.552 119.914 -0.069 0.000 2.513 101 V HA 0.386 4.508 4.120 0.003 0.000 0.299 101 V C -0.174 175.711 176.094 -0.348 0.000 1.035 101 V CA -0.655 61.384 62.300 -0.436 0.000 0.889 101 V CB 1.686 33.174 31.823 -0.558 0.000 0.988 101 V HN 0.530 nan 8.190 nan 0.000 0.440 102 E N 3.151 123.058 120.200 -0.488 0.000 2.210 102 E HA 0.561 4.913 4.350 0.003 0.000 0.266 102 E C -1.720 174.580 176.600 -0.499 0.000 0.883 102 E CA -0.411 55.795 56.400 -0.324 0.000 0.761 102 E CB 2.268 31.864 29.700 -0.174 0.000 1.156 102 E HN 0.526 nan 8.360 nan 0.000 0.412 103 F N 2.615 122.519 119.950 -0.077 0.000 2.444 103 F HA 0.449 4.979 4.527 0.005 0.000 0.342 103 F C 0.055 175.847 175.800 -0.014 0.000 1.121 103 F CA -0.718 57.250 58.000 -0.054 0.000 0.997 103 F CB 1.145 40.091 39.000 -0.090 0.000 1.130 103 F HN 0.190 nan 8.300 nan 0.000 0.454 104 M N 4.741 124.442 119.600 0.167 0.000 2.456 104 M HA 0.742 5.224 4.480 0.003 0.000 0.324 104 M C -0.821 175.579 176.300 0.167 0.000 1.124 104 M CA -1.008 54.370 55.300 0.130 0.000 0.959 104 M CB 2.251 34.882 32.600 0.051 0.000 1.692 104 M HN 0.397 nan 8.290 nan 0.000 0.444 105 V N -0.726 119.299 119.914 0.186 0.000 3.102 105 V HA 0.959 5.081 4.120 0.003 0.000 0.312 105 V C -0.102 176.156 176.094 0.272 0.000 1.135 105 V CA -0.672 61.746 62.300 0.197 0.000 1.022 105 V CB 1.729 33.640 31.823 0.146 0.000 1.056 105 V HN 0.942 nan 8.190 nan 0.000 0.436 106 A N 1.235 124.195 122.820 0.234 0.000 2.430 106 A HA 0.602 4.924 4.320 0.003 0.000 0.243 106 A C 0.274 178.039 177.584 0.302 0.000 1.254 106 A CA 0.702 52.897 52.037 0.264 0.000 0.914 106 A CB -1.039 18.061 19.000 0.167 0.000 0.998 106 A HN 1.268 nan 8.150 nan 0.000 0.515 107 D N -3.211 117.305 120.400 0.193 0.000 2.602 107 D HA 0.303 4.945 4.640 0.003 0.000 0.236 107 D C 0.178 176.296 176.300 -0.304 0.000 1.209 107 D CA -0.589 53.424 54.000 0.022 0.000 0.831 107 D CB 0.480 41.300 40.800 0.034 0.000 1.478 107 D HN -0.064 nan 8.370 nan 0.000 0.438 108 E N 0.464 120.435 120.200 -0.381 0.000 2.150 108 E HA -0.154 4.198 4.350 0.003 0.000 0.193 108 E C 1.832 178.293 176.600 -0.232 0.000 0.985 108 E CA 1.131 57.267 56.400 -0.440 0.000 0.814 108 E CB -0.090 29.439 29.700 -0.284 0.000 0.752 108 E HN 0.562 nan 8.360 nan 0.000 0.466 109 A N 1.210 123.952 122.820 -0.129 0.000 1.897 109 A HA -0.113 4.209 4.320 0.003 0.000 0.215 109 A C 2.363 179.916 177.584 -0.051 0.000 1.181 109 A CA 1.267 53.262 52.037 -0.070 0.000 0.620 109 A CB -0.265 18.716 19.000 -0.031 0.000 0.821 109 A HN 0.106 nan 8.150 nan 0.000 0.443 110 S N -0.035 115.643 115.700 -0.035 0.000 2.382 110 S HA -0.096 4.376 4.470 0.003 0.000 0.228 110 S C 1.854 176.417 174.600 -0.063 0.000 1.027 110 S CA 1.143 59.356 58.200 0.022 0.000 0.991 110 S CB -0.449 62.789 63.200 0.064 0.000 0.823 110 S HN 0.515 nan 8.310 nan 0.000 0.469 111 L N 1.562 122.706 121.223 -0.132 0.000 2.046 111 L HA -0.143 4.199 4.340 0.003 0.000 0.208 111 L C 2.523 179.296 176.870 -0.162 0.000 1.077 111 L CA 1.664 56.406 54.840 -0.163 0.000 0.747 111 L CB -0.374 41.521 42.059 -0.273 0.000 0.896 111 L HN 0.315 nan 8.230 nan 0.000 0.432 112 K N -0.370 119.945 120.400 -0.142 0.000 2.057 112 K HA -0.166 4.156 4.320 0.003 0.000 0.206 112 K C 1.933 178.457 176.600 -0.127 0.000 1.050 112 K CA 1.293 57.511 56.287 -0.114 0.000 0.935 112 K CB -0.007 32.443 32.500 -0.083 0.000 0.715 112 K HN 0.401 nan 8.250 nan 0.000 0.439 113 A N 1.537 124.281 122.820 -0.126 0.000 1.929 113 A HA -0.084 4.238 4.320 0.003 0.000 0.216 113 A C 2.076 179.381 177.584 -0.466 0.000 1.176 113 A CA 0.746 52.704 52.037 -0.132 0.000 0.628 113 A CB -0.502 18.549 19.000 0.085 0.000 0.816 113 A HN 0.384 nan 8.150 nan 0.000 0.444 114 L N -0.204 120.602 121.223 -0.696 0.000 1.989 114 L HA -0.244 4.098 4.340 0.003 0.000 0.211 114 L C 2.504 179.043 176.870 -0.552 0.000 1.071 114 L CA 2.249 56.487 54.840 -1.003 0.000 0.749 114 L CB -0.406 41.287 42.059 -0.610 0.000 0.890 114 L HN 0.424 nan 8.230 nan 0.000 0.431 115 K N -0.316 119.897 120.400 -0.312 0.000 2.026 115 K HA -0.207 4.115 4.320 0.003 0.000 0.208 115 K C 1.844 178.361 176.600 -0.138 0.000 1.048 115 K CA 1.723 57.904 56.287 -0.177 0.000 0.929 115 K CB -0.259 32.179 32.500 -0.104 0.000 0.713 115 K HN 0.455 nan 8.250 nan 0.000 0.439 116 E N 0.983 121.103 120.200 -0.135 0.000 2.118 116 E HA -0.213 4.139 4.350 0.003 0.000 0.195 116 E C 1.829 178.384 176.600 -0.075 0.000 0.992 116 E CA 1.113 57.465 56.400 -0.079 0.000 0.804 116 E CB -0.087 29.577 29.700 -0.060 0.000 0.741 116 E HN 0.275 nan 8.360 nan 0.000 0.458 117 D N 1.036 121.355 120.400 -0.135 0.000 2.078 117 D HA -0.119 4.523 4.640 0.003 0.000 0.193 117 D C 2.144 178.400 176.300 -0.073 0.000 0.990 117 D CA 0.850 54.794 54.000 -0.094 0.000 0.827 117 D CB -0.186 40.538 40.800 -0.127 0.000 0.975 117 D HN 0.065 nan 8.370 nan 0.000 0.451 118 L N 0.482 121.614 121.223 -0.150 0.000 2.013 118 L HA -0.217 4.125 4.340 0.003 0.000 0.212 118 L C 2.572 179.499 176.870 0.095 0.000 1.073 118 L CA 1.567 56.376 54.840 -0.051 0.000 0.753 118 L CB -0.467 41.508 42.059 -0.139 0.000 0.890 118 L HN 0.029 nan 8.230 nan 0.000 0.432 119 A N -0.600 122.246 122.820 0.044 0.000 2.121 119 A HA -0.151 4.171 4.320 0.003 0.000 0.218 119 A C 2.413 180.035 177.584 0.062 0.000 1.154 119 A CA 1.640 53.721 52.037 0.074 0.000 0.679 119 A CB -0.466 18.564 19.000 0.050 0.000 0.795 119 A HN 0.552 nan 8.150 nan 0.000 0.458 120 S N -0.334 115.392 115.700 0.043 0.000 2.486 120 S HA 0.087 4.559 4.470 0.003 0.000 0.220 120 S C 0.903 175.520 174.600 0.028 0.000 1.011 120 S CA -0.493 57.725 58.200 0.031 0.000 0.921 120 S CB -0.094 63.117 63.200 0.018 0.000 0.785 120 S HN 0.512 nan 8.310 nan 0.000 0.517 121 R N 2.061 122.591 120.500 0.050 0.000 2.491 121 R HA 0.526 4.868 4.340 0.003 0.000 0.283 121 R C -0.554 175.697 176.300 -0.081 0.000 1.072 121 R CA 0.203 56.309 56.100 0.010 0.000 1.048 121 R CB 0.207 30.567 30.300 0.100 0.000 0.983 121 R HN 0.367 nan 8.270 nan 0.000 0.450 122 K N 1.610 121.934 120.400 -0.127 0.000 2.512 122 K HA 0.404 4.726 4.320 0.003 0.000 0.263 122 K C -0.851 175.636 176.600 -0.188 0.000 0.966 122 K CA -0.756 55.449 56.287 -0.137 0.000 0.851 122 K CB 1.546 34.026 32.500 -0.033 0.000 1.395 122 K HN 0.166 nan 8.250 nan 0.000 0.440 123 F N 1.309 121.225 119.950 -0.057 0.000 2.380 123 F HA 0.040 4.568 4.527 0.003 0.000 0.325 123 F C 1.570 177.352 175.800 -0.029 0.000 1.136 123 F CA 0.066 58.040 58.000 -0.045 0.000 1.171 123 F CB 0.611 39.571 39.000 -0.066 0.000 1.230 123 F HN 0.603 nan 8.300 nan 0.000 0.554 124 D N 1.502 122.020 120.400 0.196 0.000 2.158 124 D HA -0.143 4.499 4.640 0.003 0.000 0.197 124 D C 2.250 178.595 176.300 0.075 0.000 0.995 124 D CA 1.567 55.627 54.000 0.100 0.000 0.846 124 D CB -0.531 40.319 40.800 0.082 0.000 0.941 124 D HN 0.743 nan 8.370 nan 0.000 0.456 125 G N -1.033 107.816 108.800 0.081 0.000 2.625 125 G HA2 0.143 4.105 3.960 0.003 0.000 0.214 125 G HA3 0.143 4.105 3.960 0.003 0.000 0.214 125 G C 1.248 176.165 174.900 0.028 0.000 1.132 125 G CA 0.910 46.029 45.100 0.032 0.000 0.782 125 G HN 0.523 nan 8.290 nan 0.000 0.538 126 G N -0.760 108.074 108.800 0.056 0.000 2.218 126 G HA2 -0.186 3.776 3.960 0.003 0.000 0.216 126 G HA3 -0.186 3.776 3.960 0.003 0.000 0.216 126 G C 0.657 175.570 174.900 0.021 0.000 0.994 126 G CA 0.566 45.683 45.100 0.028 0.000 0.637 126 G HN 1.417 nan 8.290 nan 0.000 0.505 127 S N 0.729 116.463 115.700 0.057 0.000 2.580 127 S HA 0.687 5.159 4.470 0.003 0.000 0.274 127 S C 0.520 175.168 174.600 0.080 0.000 1.329 127 S CA -0.700 57.521 58.200 0.035 0.000 1.036 127 S CB 1.485 64.695 63.200 0.016 0.000 0.919 127 S HN 0.679 nan 8.310 nan 0.000 0.515 128 L N 2.728 123.945 121.223 -0.010 0.000 2.462 128 L HA 0.193 4.535 4.340 0.003 0.000 0.272 128 L C 1.631 178.478 176.870 -0.039 0.000 1.166 128 L CA -0.265 54.567 54.840 -0.013 0.000 0.880 128 L CB 0.187 42.260 42.059 0.023 0.000 1.142 128 L HN 0.857 nan 8.230 nan 0.000 0.473 129 K N 2.716 122.956 120.400 -0.266 0.000 2.103 129 K HA 0.023 4.345 4.320 0.003 0.000 0.204 129 K C -0.115 176.049 176.600 -0.727 0.000 1.052 129 K CA 1.317 57.186 56.287 -0.696 0.000 0.945 129 K CB 0.173 31.952 32.500 -1.202 0.000 0.722 129 K HN 0.362 nan 8.250 nan 0.000 0.443 130 F N 1.089 121.105 119.950 0.109 0.000 2.646 130 F HA 0.247 4.776 4.527 0.003 0.000 0.336 130 F C -2.479 173.428 175.800 0.178 0.000 1.437 130 F CA -2.885 55.209 58.000 0.156 0.000 1.142 130 F CB 0.754 39.814 39.000 0.100 0.000 1.530 130 F HN -0.161 nan 8.300 nan 0.000 0.591 131 P HA 0.122 nan 4.420 nan 0.000 0.267 131 P C 0.023 177.603 177.300 0.467 0.000 1.205 131 P CA 0.276 63.618 63.100 0.403 0.000 0.765 131 P CB 1.372 33.375 31.700 0.505 0.000 0.828 132 I N 2.510 123.283 120.570 0.339 0.000 2.428 132 I HA 0.611 4.783 4.170 0.003 0.000 0.289 132 I C 1.325 177.500 176.117 0.096 0.000 1.019 132 I CA 0.877 62.311 61.300 0.223 0.000 1.351 132 I CB 0.837 38.906 38.000 0.115 0.000 1.412 132 I HN 0.663 nan 8.210 nan 0.000 0.513 133 G N 2.768 111.492 108.800 -0.127 0.000 2.356 133 G HA2 0.414 4.376 3.960 0.003 0.000 0.266 133 G HA3 0.414 4.376 3.960 0.003 0.000 0.266 133 G C 0.115 174.487 174.900 -0.879 0.000 1.312 133 G CA -0.057 44.669 45.100 -0.624 0.000 0.922 133 G HN 1.185 nan 8.290 nan 0.000 0.480 134 G N -1.543 106.531 108.800 -1.210 0.000 2.132 134 G HA2 0.255 4.217 3.960 0.003 0.000 0.234 134 G HA3 0.255 4.217 3.960 0.003 0.000 0.234 134 G C 0.587 175.319 174.900 -0.279 0.000 0.989 134 G CA 1.438 46.134 45.100 -0.673 0.000 0.676 134 G HN 2.466 nan 8.290 nan 0.000 0.522 135 T N -2.146 112.253 114.554 -0.258 0.000 2.952 135 T HA 0.881 5.233 4.350 0.003 0.000 0.286 135 T C 1.484 176.126 174.700 -0.097 0.000 1.024 135 T CA 0.572 62.593 62.100 -0.131 0.000 1.029 135 T CB 2.111 70.921 68.868 -0.096 0.000 1.094 135 T HN 2.137 nan 8.240 nan 0.000 0.515 136 G N 1.039 109.812 108.800 -0.044 0.000 2.581 136 G HA2 0.029 3.991 3.960 0.003 0.000 0.291 136 G HA3 0.029 3.991 3.960 0.003 0.000 0.291 136 G C 0.521 175.409 174.900 -0.021 0.000 1.277 136 G CA 0.159 45.248 45.100 -0.018 0.000 0.959 136 G HN 1.956 nan 8.290 nan 0.000 0.554 137 A N 0.805 123.613 122.820 -0.020 0.000 3.037 137 A HA 0.667 4.989 4.320 0.003 0.000 0.272 137 A C 1.023 178.590 177.584 -0.028 0.000 1.723 137 A CA 1.429 53.456 52.037 -0.016 0.000 1.413 137 A CB -1.078 17.904 19.000 -0.031 0.000 1.112 137 A HN 2.233 nan 8.150 nan 0.000 0.606 138 G N -0.894 107.889 108.800 -0.028 0.000 3.085 138 G HA2 0.518 4.480 3.960 0.003 0.000 0.264 138 G HA3 0.518 4.480 3.960 0.003 0.000 0.264 138 G C -1.290 173.610 174.900 0.002 0.000 1.206 138 G CA -0.360 44.721 45.100 -0.032 0.000 0.809 138 G HN 0.429 nan 8.290 nan 0.000 0.592 139 V N 1.232 121.156 119.914 0.017 0.000 2.350 139 V HA 0.558 4.680 4.120 0.003 0.000 0.285 139 V C 0.504 176.686 176.094 0.147 0.000 1.014 139 V CA -0.400 61.944 62.300 0.074 0.000 0.831 139 V CB 0.612 32.490 31.823 0.092 0.000 1.000 139 V HN 0.757 nan 8.190 nan 0.000 0.433 140 S N 4.147 119.930 115.700 0.139 0.000 2.552 140 S HA 0.325 4.797 4.470 0.003 0.000 0.271 140 S C 0.502 175.293 174.600 0.319 0.000 1.168 140 S CA -0.478 57.870 58.200 0.247 0.000 1.026 140 S CB 0.705 63.977 63.200 0.120 0.000 1.120 140 S HN 0.789 nan 8.310 nan 0.000 0.514 141 N N 0.685 119.574 118.700 0.315 0.000 2.381 141 N HA 0.120 4.862 4.740 0.003 0.000 0.241 141 N C -0.738 174.854 175.510 0.135 0.000 1.279 141 N CA 0.433 53.601 53.050 0.196 0.000 0.896 141 N CB -0.068 38.536 38.487 0.194 0.000 1.118 141 N HN 0.473 nan 8.380 nan 0.000 0.438 142 I N 1.881 122.519 120.570 0.113 0.000 2.304 142 I HA 0.106 4.278 4.170 0.003 0.000 0.291 142 I C 0.025 176.261 176.117 0.197 0.000 1.018 142 I CA -0.826 60.538 61.300 0.106 0.000 1.260 142 I CB 1.303 39.319 38.000 0.026 0.000 1.390 142 I HN 0.077 nan 8.210 nan 0.000 0.475 143 V N 7.727 127.715 119.914 0.123 0.000 2.479 143 V HA 0.110 4.232 4.120 0.003 0.000 0.281 143 V C 0.346 176.509 176.094 0.115 0.000 1.031 143 V CA 0.168 62.519 62.300 0.085 0.000 1.038 143 V CB -0.265 31.582 31.823 0.040 0.000 0.981 143 V HN 0.746 nan 8.190 nan 0.000 0.478 144 H N 2.566 121.621 119.070 -0.025 0.000 2.959 144 H HA 0.722 5.281 4.556 0.004 0.000 0.296 144 H C -0.335 174.965 175.328 -0.046 0.000 1.421 144 H CA -0.244 55.774 56.048 -0.051 0.000 1.206 144 H CB 1.697 31.409 29.762 -0.084 0.000 1.891 144 H HN 0.522 nan 8.280 nan 0.000 0.573 145 T N -2.040 112.528 114.554 0.023 0.000 2.644 145 T HA 0.179 4.531 4.350 0.003 0.000 0.253 145 T C 0.894 175.600 174.700 0.010 0.000 0.910 145 T CA -0.729 61.352 62.100 -0.032 0.000 1.066 145 T CB 1.042 69.898 68.868 -0.020 0.000 1.484 145 T HN 0.438 nan 8.240 nan 0.000 0.560 146 Q N 0.190 119.998 119.800 0.014 0.000 2.163 146 Q HA 0.240 4.582 4.340 0.003 0.000 0.198 146 Q C 1.627 177.658 176.000 0.050 0.000 0.954 146 Q CA 1.379 57.215 55.803 0.055 0.000 0.851 146 Q CB -1.135 27.668 28.738 0.110 0.000 0.928 146 Q HN 1.062 nan 8.270 nan 0.000 0.459 147 G N 0.724 109.514 108.800 -0.018 0.000 2.581 147 G HA2 -0.289 3.673 3.960 0.003 0.000 0.291 147 G HA3 -0.289 3.673 3.960 0.003 0.000 0.291 147 G C 0.214 175.149 174.900 0.057 0.000 1.277 147 G CA 0.238 45.258 45.100 -0.133 0.000 0.959 147 G HN 0.395 nan 8.290 nan 0.000 0.554 148 W N 0.123 121.465 121.300 0.070 0.000 3.077 148 W HA 0.287 4.949 4.660 0.003 0.000 0.245 148 W C 2.265 178.831 176.519 0.079 0.000 1.316 148 W CA 0.474 57.865 57.345 0.078 0.000 1.537 148 W CB -1.311 28.200 29.460 0.086 0.000 1.131 148 W HN 0.279 nan 8.180 nan 0.000 0.695 149 V N -0.873 119.197 119.914 0.261 0.000 2.951 149 V HA -0.148 3.974 4.120 0.003 0.000 0.255 149 V C 1.744 177.992 176.094 0.257 0.000 1.088 149 V CA 1.924 64.352 62.300 0.212 0.000 1.109 149 V CB -0.450 31.465 31.823 0.153 0.000 0.724 149 V HN 0.323 nan 8.190 nan 0.000 0.471 150 H N -3.009 116.137 119.070 0.126 0.000 3.826 150 H HA 0.156 4.714 4.556 0.004 0.000 0.256 150 H C 0.437 175.848 175.328 0.139 0.000 1.087 150 H CA 0.160 56.273 56.048 0.109 0.000 1.166 150 H CB 0.764 30.569 29.762 0.072 0.000 1.362 150 H HN 0.410 nan 8.280 nan 0.000 0.803 151 C N 3.126 122.550 119.300 0.206 0.000 2.398 151 C HA 0.251 4.713 4.460 0.003 0.000 0.364 151 C C 2.019 177.142 174.990 0.221 0.000 1.219 151 C CA -0.215 58.921 59.018 0.198 0.000 2.312 151 C CB 0.370 28.192 27.740 0.137 0.000 2.428 151 C HN 0.656 nan 8.230 nan 0.000 0.564 152 H N 1.452 120.584 119.070 0.103 0.000 2.592 152 H HA 0.073 4.631 4.556 0.003 0.000 0.265 152 H C 1.216 176.703 175.328 0.266 0.000 0.955 152 H CA 1.215 57.353 56.048 0.151 0.000 1.175 152 H CB -0.683 29.129 29.762 0.083 0.000 1.433 152 H HN 0.692 nan 8.280 nan 0.000 0.537 153 T N -1.287 113.158 114.554 -0.183 0.000 3.134 153 T HA 0.285 4.637 4.350 0.003 0.000 0.260 153 T C -2.177 172.610 174.700 0.145 0.000 1.027 153 T CA -1.142 60.969 62.100 0.018 0.000 0.913 153 T CB 0.105 68.895 68.868 -0.130 0.000 1.046 153 T HN 0.195 nan 8.240 nan 0.000 0.553 154 P HA 0.524 nan 4.420 nan 0.000 0.276 154 P C 0.105 177.534 177.300 0.215 0.000 1.261 154 P CA -0.386 62.792 63.100 0.131 0.000 0.800 154 P CB 1.193 32.937 31.700 0.074 0.000 1.066 155 A N -0.790 122.051 122.820 0.035 0.000 2.545 155 A HA 0.431 4.754 4.320 0.003 0.000 0.263 155 A C 0.586 178.220 177.584 0.083 0.000 1.202 155 A CA 0.239 52.285 52.037 0.015 0.000 0.959 155 A CB -0.026 18.711 19.000 -0.438 0.000 1.124 155 A HN 0.622 nan 8.150 nan 0.000 0.543 156 T N -1.671 112.816 114.554 -0.112 0.000 2.677 156 T HA 0.392 4.744 4.350 0.003 0.000 0.305 156 T C -2.177 171.814 174.700 -1.181 0.000 1.569 156 T CA -0.350 61.469 62.100 -0.469 0.000 0.984 156 T CB 1.390 70.081 68.868 -0.294 0.000 1.629 156 T HN 0.143 nan 8.240 nan 0.000 0.494 157 D N -0.617 118.963 120.400 -1.366 0.000 2.387 157 D HA 0.814 5.456 4.640 0.003 0.000 0.255 157 D C 0.615 176.506 176.300 -0.682 0.000 1.081 157 D CA 0.288 53.625 54.000 -1.106 0.000 0.994 157 D CB 1.643 41.970 40.800 -0.788 0.000 1.127 157 D HN 0.623 nan 8.370 nan 0.000 0.513 158 A N 0.032 122.597 122.820 -0.426 0.000 2.042 158 A HA 0.113 4.435 4.320 0.003 0.000 0.207 158 A C 2.000 179.368 177.584 -0.359 0.000 1.598 158 A CA 0.471 52.322 52.037 -0.310 0.000 0.818 158 A CB -0.583 18.383 19.000 -0.057 0.000 1.169 158 A HN 0.458 nan 8.150 nan 0.000 0.548 159 S N 0.524 116.094 115.700 -0.217 0.000 2.365 159 S HA -0.114 4.358 4.470 0.003 0.000 0.225 159 S C 2.019 176.470 174.600 -0.248 0.000 1.039 159 S CA 1.577 59.643 58.200 -0.223 0.000 1.033 159 S CB -0.724 62.441 63.200 -0.060 0.000 0.887 159 S HN 0.765 nan 8.310 nan 0.000 0.447 160 G N 2.507 111.184 108.800 -0.206 0.000 2.511 160 G HA2 -0.171 3.791 3.960 0.003 0.000 0.216 160 G HA3 -0.171 3.791 3.960 0.003 0.000 0.216 160 G C -0.846 173.888 174.900 -0.276 0.000 1.218 160 G CA 0.970 45.998 45.100 -0.121 0.000 0.788 160 G HN 0.416 nan 8.290 nan 0.000 0.560 161 P HA -0.045 nan 4.420 nan 0.000 0.216 161 P C 2.139 179.202 177.300 -0.394 0.000 1.150 161 P CA 0.793 63.466 63.100 -0.711 0.000 0.837 161 P CB -0.121 30.932 31.700 -1.078 0.000 0.786 162 V N 0.246 119.912 119.914 -0.413 0.000 2.295 162 V HA -0.227 3.895 4.120 0.003 0.000 0.246 162 V C 2.535 178.489 176.094 -0.233 0.000 1.049 162 V CA 1.664 63.750 62.300 -0.357 0.000 1.024 162 V CB -0.936 30.521 31.823 -0.609 0.000 0.648 162 V HN 0.093 nan 8.190 nan 0.000 0.447 163 K N 0.611 120.884 120.400 -0.212 0.000 2.026 163 K HA -0.133 4.190 4.320 0.003 0.000 0.208 163 K C 2.208 178.758 176.600 -0.083 0.000 1.048 163 K CA 1.863 58.070 56.287 -0.134 0.000 0.929 163 K CB -0.642 31.790 32.500 -0.114 0.000 0.713 163 K HN 0.432 nan 8.250 nan 0.000 0.439 164 A N 0.852 123.636 122.820 -0.061 0.000 1.972 164 A HA -0.117 4.205 4.320 0.003 0.000 0.219 164 A C 2.310 179.889 177.584 -0.008 0.000 1.169 164 A CA 1.392 53.429 52.037 0.001 0.000 0.635 164 A CB -0.421 18.630 19.000 0.084 0.000 0.810 164 A HN 0.319 nan 8.150 nan 0.000 0.446 165 I N -1.181 119.360 120.570 -0.049 0.000 2.277 165 I HA -0.189 3.983 4.170 0.003 0.000 0.243 165 I C 2.485 178.606 176.117 0.006 0.000 1.094 165 I CA 0.814 62.099 61.300 -0.025 0.000 1.393 165 I CB -0.278 37.687 38.000 -0.058 0.000 1.078 165 I HN 0.190 nan 8.210 nan 0.000 0.417 166 M N 0.165 119.757 119.600 -0.013 0.000 2.149 166 M HA -0.209 4.273 4.480 0.003 0.000 0.261 166 M C 1.774 178.135 176.300 0.102 0.000 1.064 166 M CA 1.680 57.002 55.300 0.036 0.000 1.102 166 M CB -1.256 31.330 32.600 -0.023 0.000 1.369 166 M HN 0.168 nan 8.290 nan 0.000 0.408 167 D N -0.066 120.352 120.400 0.030 0.000 2.117 167 D HA -0.170 4.472 4.640 0.003 0.000 0.197 167 D C 1.994 178.340 176.300 0.076 0.000 0.987 167 D CA 1.178 55.185 54.000 0.012 0.000 0.829 167 D CB -0.104 40.675 40.800 -0.036 0.000 0.961 167 D HN 0.394 nan 8.370 nan 0.000 0.460 168 E N 0.026 120.267 120.200 0.069 0.000 2.152 168 E HA -0.096 4.256 4.350 0.003 0.000 0.192 168 E C 1.620 178.283 176.600 0.105 0.000 0.983 168 E CA 0.605 57.052 56.400 0.077 0.000 0.818 168 E CB 0.296 30.031 29.700 0.059 0.000 0.758 168 E HN 0.211 nan 8.360 nan 0.000 0.467 169 V N -1.524 118.463 119.914 0.122 0.000 3.376 169 V HA 0.217 4.340 4.120 0.003 0.000 0.313 169 V C 1.512 177.707 176.094 0.169 0.000 1.393 169 V CA -0.197 62.176 62.300 0.123 0.000 1.125 169 V CB -0.692 31.187 31.823 0.093 0.000 1.037 169 V HN 0.148 nan 8.190 nan 0.000 0.440 170 F N 3.424 123.409 119.950 0.058 0.000 2.085 170 F HA -0.259 4.270 4.527 0.003 0.000 0.299 170 F C 2.095 177.977 175.800 0.137 0.000 1.096 170 F CA 2.814 60.866 58.000 0.087 0.000 1.227 170 F CB -0.148 38.880 39.000 0.046 0.000 0.983 170 F HN 0.369 nan 8.300 nan 0.000 0.482 171 E N -0.282 119.987 120.200 0.116 0.000 2.171 171 E HA -0.224 4.128 4.350 0.003 0.000 0.197 171 E C 1.674 178.240 176.600 -0.056 0.000 0.997 171 E CA 1.637 58.045 56.400 0.012 0.000 0.810 171 E CB -0.716 29.024 29.700 0.067 0.000 0.738 171 E HN 0.473 nan 8.360 nan 0.000 0.467 172 D N -0.726 119.667 120.400 -0.011 0.000 2.347 172 D HA -0.032 4.610 4.640 0.003 0.000 0.213 172 D C 1.085 177.367 176.300 -0.030 0.000 0.985 172 D CA 0.289 54.281 54.000 -0.015 0.000 0.879 172 D CB -0.046 40.768 40.800 0.024 0.000 0.919 172 D HN 0.188 nan 8.370 nan 0.000 0.526 173 F N 1.357 121.172 119.950 -0.226 0.000 2.416 173 F HA 0.026 4.555 4.527 0.003 0.000 0.296 173 F C 1.802 177.439 175.800 -0.271 0.000 1.099 173 F CA 0.880 58.734 58.000 -0.243 0.000 1.427 173 F CB 0.332 39.136 39.000 -0.326 0.000 1.079 173 F HN -0.190 nan 8.300 nan 0.000 0.536 174 Q N 0.210 119.833 119.800 -0.295 0.000 2.247 174 Q HA 0.202 4.544 4.340 0.003 0.000 0.204 174 Q C -0.075 175.819 176.000 -0.176 0.000 0.872 174 Q CA 0.187 55.831 55.803 -0.265 0.000 0.951 174 Q CB 0.452 29.050 28.738 -0.233 0.000 1.099 174 Q HN 0.363 nan 8.270 nan 0.000 0.501 175 S N -0.718 114.887 115.700 -0.159 0.000 2.651 175 S HA 0.632 5.104 4.470 0.003 0.000 0.279 175 S C -0.466 174.071 174.600 -0.105 0.000 1.148 175 S CA -0.932 57.204 58.200 -0.108 0.000 0.837 175 S CB 1.302 64.459 63.200 -0.072 0.000 1.138 175 S HN 0.130 nan 8.310 nan 0.000 0.478 176 M N 1.748 121.298 119.600 -0.084 0.000 2.746 176 M HA 0.322 4.804 4.480 0.003 0.000 0.209 176 M C 0.246 176.503 176.300 -0.071 0.000 1.077 176 M CA -0.361 54.893 55.300 -0.075 0.000 0.695 176 M CB 0.697 33.255 32.600 -0.070 0.000 1.416 176 M HN 0.867 nan 8.290 nan 0.000 0.459 177 R N -0.345 120.112 120.500 -0.070 0.000 2.397 177 R HA 0.402 4.744 4.340 0.003 0.000 0.241 177 R C -0.164 176.074 176.300 -0.103 0.000 0.914 177 R CA -0.120 55.932 56.100 -0.081 0.000 1.071 177 R CB 0.067 30.325 30.300 -0.069 0.000 1.116 177 R HN 0.384 nan 8.270 nan 0.000 0.524 178 L N 0.658 121.827 121.223 -0.090 0.000 2.454 178 L HA 0.407 4.749 4.340 0.003 0.000 0.256 178 L C -1.446 175.332 176.870 -0.153 0.000 1.136 178 L CA -2.533 52.236 54.840 -0.117 0.000 0.804 178 L CB 0.657 42.712 42.059 -0.007 0.000 1.181 178 L HN -0.131 nan 8.230 nan 0.000 0.469 179 P HA -0.019 nan 4.420 nan 0.000 0.219 179 P C -0.359 176.890 177.300 -0.085 0.000 1.150 179 P CA 0.834 63.801 63.100 -0.221 0.000 0.814 179 P CB 0.349 31.840 31.700 -0.348 0.000 0.787 180 A N -2.529 120.324 122.820 0.055 0.000 2.610 180 A HA 0.610 4.932 4.320 0.003 0.000 0.291 180 A C -3.022 174.629 177.584 0.112 0.000 1.086 180 A CA -1.608 50.490 52.037 0.102 0.000 0.677 180 A CB 0.288 19.383 19.000 0.158 0.000 1.278 180 A HN -0.275 nan 8.150 nan 0.000 0.414 181 P HA 0.333 nan 4.420 nan 0.000 0.269 181 P C -0.764 176.561 177.300 0.042 0.000 1.209 181 P CA 0.014 63.142 63.100 0.047 0.000 0.776 181 P CB 0.628 32.345 31.700 0.028 0.000 0.876 182 V N 4.836 124.770 119.914 0.034 0.000 2.409 182 V HA 0.350 4.472 4.120 0.003 0.000 0.291 182 V C 0.370 176.469 176.094 0.007 0.000 1.020 182 V CA -0.483 61.816 62.300 -0.002 0.000 0.848 182 V CB 1.284 33.113 31.823 0.010 0.000 0.990 182 V HN 0.406 nan 8.190 nan 0.000 0.430 183 R N 4.524 125.019 120.500 -0.008 0.000 2.294 183 R HA 0.657 4.999 4.340 0.003 0.000 0.319 183 R C -0.764 175.539 176.300 0.006 0.000 0.984 183 R CA -0.115 55.989 56.100 0.007 0.000 0.861 183 R CB 1.057 31.356 30.300 -0.002 0.000 1.104 183 R HN 0.639 nan 8.270 nan 0.000 0.451 184 I N 1.911 122.494 120.570 0.022 0.000 2.378 184 I HA 0.401 4.573 4.170 0.003 0.000 0.291 184 I C -0.317 175.812 176.117 0.020 0.000 0.992 184 I CA -0.455 60.854 61.300 0.016 0.000 1.154 184 I CB 2.043 40.053 38.000 0.017 0.000 1.315 184 I HN 0.510 nan 8.210 nan 0.000 0.448 185 S N 6.338 122.046 115.700 0.012 0.000 2.599 185 S HA 0.743 5.215 4.470 0.003 0.000 0.287 185 S C -1.284 173.317 174.600 0.003 0.000 1.105 185 S CA -0.608 57.605 58.200 0.022 0.000 0.899 185 S CB 2.622 65.838 63.200 0.027 0.000 1.100 185 S HN 0.439 nan 8.310 nan 0.000 0.482 186 L N 1.446 122.674 121.223 0.008 0.000 2.445 186 L HA 0.946 5.288 4.340 0.003 0.000 0.262 186 L C -1.460 175.397 176.870 -0.022 0.000 0.974 186 L CA -0.634 54.183 54.840 -0.037 0.000 0.822 186 L CB 1.122 43.120 42.059 -0.101 0.000 1.339 186 L HN 0.868 nan 8.230 nan 0.000 0.409 187 A N 2.750 125.537 122.820 -0.055 0.000 2.475 187 A HA 0.589 4.911 4.320 0.003 0.000 0.301 187 A C 0.656 178.180 177.584 -0.101 0.000 1.059 187 A CA -0.064 51.941 52.037 -0.053 0.000 0.710 187 A CB 1.036 20.020 19.000 -0.026 0.000 1.288 187 A HN 1.015 nan 8.150 nan 0.000 0.408 188 C N -0.052 119.184 119.300 -0.107 0.000 2.539 188 C HA 0.429 4.891 4.460 0.003 0.000 0.268 188 C C 1.084 176.007 174.990 -0.112 0.000 1.395 188 C CA -0.249 58.682 59.018 -0.145 0.000 1.757 188 C CB -2.468 25.175 27.740 -0.161 0.000 1.851 188 C HN 1.176 nan 8.230 nan 0.000 0.545 189 C N -0.373 118.879 119.300 -0.079 0.000 3.332 189 C HA 0.712 5.174 4.460 0.003 0.000 0.329 189 C C 1.125 176.082 174.990 -0.055 0.000 1.434 189 C CA -0.532 58.446 59.018 -0.068 0.000 1.314 189 C CB -0.009 27.720 27.740 -0.018 0.000 1.664 189 C HN 0.428 nan 8.230 nan 0.000 0.457 190 I N 0.316 120.859 120.570 -0.043 0.000 3.010 190 I HA 0.053 4.226 4.170 0.003 0.000 0.271 190 I C 1.442 177.517 176.117 -0.071 0.000 1.293 190 I CA 1.031 62.298 61.300 -0.055 0.000 1.452 190 I CB -1.487 36.482 38.000 -0.051 0.000 1.082 190 I HN 0.653 nan 8.210 nan 0.000 0.484 191 N N 1.449 120.116 118.700 -0.055 0.000 2.453 191 N HA -0.063 4.679 4.740 0.003 0.000 0.183 191 N C 0.937 176.395 175.510 -0.088 0.000 1.041 191 N CA 0.683 53.694 53.050 -0.065 0.000 0.900 191 N CB -0.351 38.110 38.487 -0.043 0.000 0.961 191 N HN 0.458 nan 8.380 nan 0.000 0.443 192 M N -0.104 119.450 119.600 -0.075 0.000 2.169 192 M HA -0.246 4.236 4.480 0.003 0.000 0.196 192 M C -0.651 175.625 176.300 -0.041 0.000 0.355 192 M CA 0.015 55.277 55.300 -0.063 0.000 0.396 192 M CB -1.646 30.885 32.600 -0.115 0.000 1.125 192 M HN 0.069 nan 8.290 nan 0.000 0.939 193 C N 0.910 120.194 119.300 -0.027 0.000 2.634 193 C HA 0.440 4.902 4.460 0.003 0.000 0.417 193 C C 1.628 176.633 174.990 0.025 0.000 1.334 193 C CA 0.832 59.846 59.018 -0.007 0.000 1.829 193 C CB -0.545 27.187 27.740 -0.012 0.000 2.665 193 C HN 1.022 nan 8.230 nan 0.000 0.614 194 G N 2.313 111.143 108.800 0.050 0.000 2.601 194 G HA2 0.219 4.181 3.960 0.003 0.000 0.224 194 G HA3 0.219 4.181 3.960 0.003 0.000 0.224 194 G C 0.153 175.139 174.900 0.143 0.000 1.171 194 G CA -0.015 45.125 45.100 0.066 0.000 1.009 194 G HN 1.710 nan 8.290 nan 0.000 0.589 195 A N -0.678 122.209 122.820 0.112 0.000 2.635 195 A HA 0.678 5.000 4.320 0.003 0.000 0.279 195 A C 2.079 179.681 177.584 0.030 0.000 1.122 195 A CA 1.330 53.399 52.037 0.052 0.000 0.965 195 A CB -0.151 18.841 19.000 -0.014 0.000 1.221 195 A HN 2.236 nan 8.150 nan 0.000 0.566 196 V N -0.981 119.016 119.914 0.139 0.000 2.324 196 V HA -0.323 3.799 4.120 0.003 0.000 0.250 196 V C 2.228 178.394 176.094 0.120 0.000 1.060 196 V CA 2.366 64.729 62.300 0.105 0.000 1.042 196 V CB -1.609 30.267 31.823 0.087 0.000 0.650 196 V HN 0.822 nan 8.190 nan 0.000 0.450 197 H N 1.036 120.137 119.070 0.053 0.000 2.559 197 H HA 0.069 4.627 4.556 0.003 0.000 0.273 197 H C 1.404 176.846 175.328 0.191 0.000 1.000 197 H CA 0.887 56.998 56.048 0.105 0.000 1.195 197 H CB -0.963 28.859 29.762 0.100 0.000 1.368 197 H HN 0.783 nan 8.280 nan 0.000 0.592 198 C N -0.683 118.455 119.300 -0.270 0.000 3.144 198 C HA 0.712 5.174 4.460 0.003 0.000 0.253 198 C C -0.060 174.859 174.990 -0.118 0.000 2.010 198 C CA -0.808 58.084 59.018 -0.209 0.000 1.698 198 C CB -0.979 26.540 27.740 -0.369 0.000 3.346 198 C HN 0.245 nan 8.230 nan 0.000 0.449 199 S N 0.969 116.635 115.700 -0.057 0.000 2.607 199 S HA 0.389 4.861 4.470 0.003 0.000 0.303 199 S C 0.181 174.770 174.600 -0.019 0.000 1.086 199 S CA -0.289 57.890 58.200 -0.035 0.000 0.995 199 S CB 1.659 64.848 63.200 -0.018 0.000 1.084 199 S HN 0.459 nan 8.310 nan 0.000 0.507 200 D N 0.721 121.102 120.400 -0.033 0.000 2.178 200 D HA 0.040 4.682 4.640 0.003 0.000 0.201 200 D C -0.054 176.229 176.300 -0.028 0.000 0.980 200 D CA 1.242 55.209 54.000 -0.054 0.000 0.842 200 D CB 0.048 40.784 40.800 -0.107 0.000 0.948 200 D HN 0.340 nan 8.370 nan 0.000 0.472 201 I N 0.001 120.564 120.570 -0.010 0.000 2.548 201 I HA 0.417 4.589 4.170 0.003 0.000 0.287 201 I C -0.363 175.760 176.117 0.009 0.000 1.103 201 I CA -0.808 60.499 61.300 0.011 0.000 1.049 201 I CB 2.389 40.398 38.000 0.015 0.000 1.232 201 I HN -0.136 nan 8.210 nan 0.000 0.429 202 G N 5.268 114.077 108.800 0.015 0.000 2.513 202 G HA2 0.683 4.645 3.960 0.003 0.000 0.317 202 G HA3 0.683 4.645 3.960 0.003 0.000 0.317 202 G C -1.278 173.619 174.900 -0.006 0.000 1.277 202 G CA -0.453 44.652 45.100 0.010 0.000 0.955 202 G HN 0.278 nan 8.290 nan 0.000 0.484 203 V N 1.880 121.776 119.914 -0.030 0.000 2.448 203 V HA 0.641 4.763 4.120 0.003 0.000 0.295 203 V C -0.458 175.593 176.094 -0.072 0.000 1.025 203 V CA -0.860 61.403 62.300 -0.062 0.000 0.859 203 V CB 1.405 33.164 31.823 -0.106 0.000 0.988 203 V HN 0.609 nan 8.190 nan 0.000 0.431 204 V N 4.197 124.070 119.914 -0.068 0.000 2.638 204 V HA 0.838 4.960 4.120 0.003 0.000 0.306 204 V C 0.513 176.554 176.094 -0.089 0.000 1.052 204 V CA -0.111 62.145 62.300 -0.072 0.000 0.885 204 V CB 1.990 33.787 31.823 -0.045 0.000 0.999 204 V HN 0.979 nan 8.190 nan 0.000 0.424 205 G N 6.446 115.176 108.800 -0.117 0.000 2.378 205 G HA2 0.529 4.491 3.960 0.003 0.000 0.255 205 G HA3 0.529 4.491 3.960 0.003 0.000 0.255 205 G C -0.540 174.276 174.900 -0.140 0.000 1.270 205 G CA 0.015 45.037 45.100 -0.130 0.000 0.876 205 G HN 1.206 nan 8.290 nan 0.000 0.521 206 I N -0.721 119.786 120.570 -0.106 0.000 2.892 206 I HA 0.585 4.757 4.170 0.003 0.000 0.306 206 I C -0.577 175.477 176.117 -0.106 0.000 1.078 206 I CA -1.334 59.915 61.300 -0.084 0.000 1.032 206 I CB 2.310 40.344 38.000 0.057 0.000 1.229 206 I HN 0.357 nan 8.210 nan 0.000 0.435 207 H N 2.868 122.021 119.070 0.138 0.000 2.567 207 H HA 0.570 5.128 4.556 0.003 0.000 0.345 207 H C -0.417 174.897 175.328 -0.022 0.000 1.169 207 H CA -0.735 55.363 56.048 0.084 0.000 1.227 207 H CB 2.304 32.133 29.762 0.111 0.000 1.607 207 H HN 0.586 nan 8.280 nan 0.000 0.534 208 R N 0.648 121.056 120.500 -0.154 0.000 2.572 208 R HA 0.225 4.567 4.340 0.003 0.000 0.370 208 R C -0.380 175.327 176.300 -0.988 0.000 1.005 208 R CA -0.050 55.661 56.100 -0.647 0.000 1.146 208 R CB 0.849 30.893 30.300 -0.427 0.000 1.390 208 R HN 0.418 nan 8.270 nan 0.000 0.553 209 K N 0.778 120.779 120.400 -0.664 0.000 2.464 209 K HA 0.411 4.733 4.320 0.003 0.000 0.253 209 K C -2.896 173.673 176.600 -0.053 0.000 0.933 209 K CA -2.107 53.955 56.287 -0.374 0.000 0.801 209 K CB 2.435 34.827 32.500 -0.181 0.000 1.271 209 K HN -0.246 nan 8.250 nan 0.000 0.430 210 P HA 0.124 nan 4.420 nan 0.000 0.272 210 P C -2.510 174.812 177.300 0.035 0.000 1.240 210 P CA -1.091 62.121 63.100 0.188 0.000 0.791 210 P CB -0.208 31.587 31.700 0.157 0.000 0.978 211 P HA 0.180 nan 4.420 nan 0.000 0.272 211 P C -0.341 176.926 177.300 -0.056 0.000 1.230 211 P CA 0.182 63.244 63.100 -0.064 0.000 0.788 211 P CB 0.330 32.006 31.700 -0.039 0.000 0.949 212 M N 1.111 120.656 119.600 -0.092 0.000 2.291 212 M HA 0.356 4.838 4.480 0.003 0.000 0.324 212 M C 0.063 176.303 176.300 -0.101 0.000 1.148 212 M CA -0.114 55.136 55.300 -0.083 0.000 1.104 212 M CB 0.562 33.109 32.600 -0.089 0.000 1.483 212 M HN 0.145 nan 8.290 nan 0.000 0.467 213 I N 1.119 121.590 120.570 -0.164 0.000 2.382 213 I HA 0.171 4.343 4.170 0.003 0.000 0.285 213 I C -0.505 175.364 176.117 -0.412 0.000 1.007 213 I CA -0.565 60.557 61.300 -0.296 0.000 1.142 213 I CB 1.235 38.990 38.000 -0.408 0.000 1.289 213 I HN 0.506 nan 8.210 nan 0.000 0.453 214 D N 5.358 125.655 120.400 -0.171 0.000 2.608 214 D HA 0.087 4.729 4.640 0.003 0.000 0.224 214 D C 1.313 177.621 176.300 0.013 0.000 1.123 214 D CA 0.147 54.135 54.000 -0.020 0.000 1.030 214 D CB 0.088 40.972 40.800 0.140 0.000 1.093 214 D HN 0.466 nan 8.370 nan 0.000 0.497 215 H N 0.501 119.618 119.070 0.078 0.000 2.394 215 H HA -0.135 4.423 4.556 0.003 0.000 0.297 215 H C 1.749 177.063 175.328 -0.023 0.000 1.113 215 H CA 1.267 57.334 56.048 0.031 0.000 1.277 215 H CB 0.454 30.221 29.762 0.008 0.000 1.370 215 H HN 0.383 nan 8.280 nan 0.000 0.506 216 E N -0.290 119.929 120.200 0.032 0.000 2.204 216 E HA -0.177 4.175 4.350 0.003 0.000 0.195 216 E C 0.748 177.061 176.600 -0.479 0.000 0.990 216 E CA 1.033 57.270 56.400 -0.270 0.000 0.821 216 E CB 0.056 29.510 29.700 -0.410 0.000 0.750 216 E HN 0.643 nan 8.360 nan 0.000 0.477 217 W N -0.778 120.546 121.300 0.039 0.000 2.998 217 W HA 0.123 4.785 4.660 0.003 0.000 0.336 217 W C 2.058 178.596 176.519 0.032 0.000 1.112 217 W CA -0.144 57.219 57.345 0.029 0.000 1.682 217 W CB 0.079 29.552 29.460 0.022 0.000 1.065 217 W HN -0.102 nan 8.180 nan 0.000 0.570 218 T N 0.491 115.160 114.554 0.193 0.000 2.570 218 T HA -0.304 4.048 4.350 0.003 0.000 0.266 218 T C 1.232 176.001 174.700 0.115 0.000 1.071 218 T CA 2.178 64.362 62.100 0.140 0.000 1.172 218 T CB -0.476 68.465 68.868 0.122 0.000 0.864 218 T HN -0.003 nan 8.240 nan 0.000 0.421 219 D N -0.006 120.444 120.400 0.083 0.000 2.347 219 D HA -0.030 4.612 4.640 0.003 0.000 0.215 219 D C 2.178 178.519 176.300 0.069 0.000 0.976 219 D CA 0.485 54.522 54.000 0.060 0.000 0.884 219 D CB 0.027 40.846 40.800 0.031 0.000 0.915 219 D HN 0.266 nan 8.370 nan 0.000 0.526 220 Q N -0.569 119.296 119.800 0.107 0.000 2.200 220 Q HA 0.145 4.487 4.340 0.003 0.000 0.197 220 Q C 2.272 178.377 176.000 0.174 0.000 0.953 220 Q CA 0.488 56.379 55.803 0.146 0.000 0.851 220 Q CB -0.019 28.845 28.738 0.210 0.000 0.938 220 Q HN 0.357 nan 8.270 nan 0.000 0.488 221 L N -0.464 120.883 121.223 0.208 0.000 2.416 221 L HA 0.132 4.474 4.340 0.003 0.000 0.216 221 L C 0.567 177.489 176.870 0.086 0.000 1.098 221 L CA 0.025 54.950 54.840 0.141 0.000 0.840 221 L CB 0.349 42.490 42.059 0.137 0.000 0.981 221 L HN 0.047 nan 8.230 nan 0.000 0.462 222 c N -0.602 118.052 118.600 0.090 0.000 2.595 222 c HA 0.365 4.937 4.570 0.003 0.000 0.338 222 c C 0.308 174.430 174.090 0.052 0.000 1.219 222 c CA -0.998 55.369 56.329 0.063 0.000 1.811 222 c CB 1.534 44.085 42.510 0.068 0.000 2.313 222 c HN 0.223 nan 8.230 nan 0.000 0.499 223 E N 0.975 121.198 120.200 0.040 0.000 2.042 223 E HA 0.231 4.583 4.350 0.003 0.000 0.260 223 E C 0.687 177.308 176.600 0.035 0.000 0.975 223 E CA -0.105 56.315 56.400 0.034 0.000 0.799 223 E CB 0.395 30.110 29.700 0.025 0.000 1.131 223 E HN 0.509 nan 8.360 nan 0.000 0.423 224 I N 3.065 123.659 120.570 0.040 0.000 2.181 224 I HA -0.287 3.885 4.170 0.003 0.000 0.247 224 I C -0.768 175.369 176.117 0.035 0.000 1.081 224 I CA 1.423 62.748 61.300 0.041 0.000 1.340 224 I CB -1.088 36.938 38.000 0.043 0.000 1.036 224 I HN 0.353 nan 8.210 nan 0.000 0.417 225 P HA -0.133 nan 4.420 nan 0.000 0.218 225 P C 1.952 179.267 177.300 0.025 0.000 1.149 225 P CA 1.275 64.390 63.100 0.025 0.000 0.817 225 P CB 0.020 31.733 31.700 0.021 0.000 0.785 226 L N -1.085 120.153 121.223 0.025 0.000 2.056 226 L HA -0.154 4.188 4.340 0.003 0.000 0.207 226 L C 2.401 179.287 176.870 0.027 0.000 1.078 226 L CA 1.686 56.539 54.840 0.023 0.000 0.749 226 L CB -1.197 40.874 42.059 0.020 0.000 0.901 226 L HN -0.022 nan 8.230 nan 0.000 0.433 227 A N -0.308 122.531 122.820 0.033 0.000 1.933 227 A HA -0.137 4.185 4.320 0.003 0.000 0.218 227 A C 2.317 179.924 177.584 0.038 0.000 1.175 227 A CA 1.561 53.621 52.037 0.039 0.000 0.628 227 A CB -0.715 18.314 19.000 0.049 0.000 0.814 227 A HN 0.208 nan 8.150 nan 0.000 0.444 228 V N -0.302 119.633 119.914 0.035 0.000 2.343 228 V HA -0.217 3.905 4.120 0.003 0.000 0.247 228 V C 2.879 178.991 176.094 0.030 0.000 1.051 228 V CA 1.892 64.211 62.300 0.032 0.000 1.036 228 V CB -0.997 30.844 31.823 0.029 0.000 0.654 228 V HN 0.594 nan 8.190 nan 0.000 0.451 229 A N 0.059 122.895 122.820 0.027 0.000 2.206 229 A HA -0.047 4.275 4.320 0.003 0.000 0.211 229 A C 2.294 179.895 177.584 0.028 0.000 1.158 229 A CA 1.249 53.302 52.037 0.025 0.000 0.761 229 A CB -0.381 18.632 19.000 0.022 0.000 0.801 229 A HN 0.645 nan 8.150 nan 0.000 0.473 230 S N -2.039 113.679 115.700 0.029 0.000 2.575 230 S HA 0.053 4.525 4.470 0.003 0.000 0.215 230 S C 0.538 175.157 174.600 0.032 0.000 0.966 230 S CA 0.199 58.416 58.200 0.029 0.000 0.911 230 S CB -0.975 62.242 63.200 0.029 0.000 0.780 230 S HN 0.498 nan 8.310 nan 0.000 0.514 231 C N 3.352 122.673 119.300 0.036 0.000 2.285 231 C HA 0.643 5.105 4.460 0.003 0.000 0.335 231 C C -1.324 173.699 174.990 0.055 0.000 1.267 231 C CA -1.818 57.223 59.018 0.038 0.000 1.762 231 C CB 0.606 28.367 27.740 0.036 0.000 2.365 231 C HN 0.378 nan 8.230 nan 0.000 0.527 232 P HA -0.027 nan 4.420 nan 0.000 0.223 232 P C 1.151 178.571 177.300 0.200 0.000 1.151 232 P CA 1.379 64.567 63.100 0.147 0.000 0.787 232 P CB 0.068 31.832 31.700 0.107 0.000 0.788 233 T N -5.096 109.532 114.554 0.124 0.000 3.085 233 T HA 0.560 4.912 4.350 0.003 0.000 0.264 233 T C 1.003 175.732 174.700 0.050 0.000 1.019 233 T CA 0.136 62.296 62.100 0.100 0.000 0.910 233 T CB -0.492 68.426 68.868 0.084 0.000 1.059 233 T HN 0.090 nan 8.240 nan 0.000 0.542 234 A N 0.481 123.327 122.820 0.044 0.000 2.832 234 A HA -0.085 4.237 4.320 0.003 0.000 0.280 234 A C 1.710 179.309 177.584 0.026 0.000 1.464 234 A CA 0.977 53.033 52.037 0.030 0.000 0.804 234 A CB -2.205 16.809 19.000 0.022 0.000 1.020 234 A HN 1.395 nan 8.150 nan 0.000 0.563 235 A N -1.213 121.622 122.820 0.026 0.000 2.123 235 A HA 0.452 4.774 4.320 0.003 0.000 0.214 235 A C 0.959 178.561 177.584 0.030 0.000 1.152 235 A CA 1.235 53.286 52.037 0.024 0.000 0.728 235 A CB 0.057 19.067 19.000 0.016 0.000 0.814 235 A HN 1.210 nan 8.150 nan 0.000 0.464 236 V N 1.643 121.577 119.914 0.032 0.000 2.465 236 V HA 0.483 4.605 4.120 0.003 0.000 0.279 236 V C 0.226 176.341 176.094 0.035 0.000 1.045 236 V CA -0.479 61.843 62.300 0.037 0.000 0.938 236 V CB 0.869 32.717 31.823 0.040 0.000 0.986 236 V HN 0.682 nan 8.190 nan 0.000 0.467 237 R N 5.644 126.167 120.500 0.038 0.000 2.668 237 R HA 0.620 4.962 4.340 0.003 0.000 0.272 237 R C -3.257 173.066 176.300 0.038 0.000 1.019 237 R CA -1.844 54.276 56.100 0.034 0.000 0.894 237 R CB 2.651 32.968 30.300 0.028 0.000 1.228 237 R HN 0.418 nan 8.270 nan 0.000 0.460 238 P HA 0.208 nan 4.420 nan 0.000 0.274 238 P C -0.844 176.474 177.300 0.029 0.000 1.231 238 P CA -0.102 63.019 63.100 0.035 0.000 0.790 238 P CB 1.640 33.357 31.700 0.027 0.000 0.951 239 T N 0.428 115.000 114.554 0.030 0.000 2.739 239 T HA 0.446 4.798 4.350 0.003 0.000 0.303 239 T C -1.560 173.142 174.700 0.004 0.000 1.389 239 T CA -0.632 61.477 62.100 0.016 0.000 1.001 239 T CB 1.290 70.168 68.868 0.016 0.000 1.436 239 T HN 0.238 nan 8.240 nan 0.000 0.500 240 K N 1.269 121.661 120.400 -0.015 0.000 2.345 240 K HA 0.786 5.108 4.320 0.003 0.000 0.255 240 K C -1.618 174.947 176.600 -0.058 0.000 0.934 240 K CA -0.621 55.649 56.287 -0.028 0.000 0.801 240 K CB 1.763 34.250 32.500 -0.022 0.000 1.137 240 K HN 0.397 nan 8.250 nan 0.000 0.424 241 L N 2.017 123.191 121.223 -0.082 0.000 2.431 241 L HA 0.433 4.775 4.340 0.003 0.000 0.266 241 L C -1.030 175.781 176.870 -0.099 0.000 0.978 241 L CA -0.296 54.469 54.840 -0.125 0.000 0.822 241 L CB 1.857 43.762 42.059 -0.256 0.000 1.310 241 L HN 0.708 nan 8.230 nan 0.000 0.409 242 E N 5.241 125.391 120.200 -0.084 0.000 2.283 242 E HA 0.550 4.902 4.350 0.003 0.000 0.278 242 E C -1.455 175.106 176.600 -0.065 0.000 1.027 242 E CA -0.429 55.933 56.400 -0.063 0.000 0.843 242 E CB 1.047 30.718 29.700 -0.048 0.000 1.062 242 E HN 0.680 nan 8.360 nan 0.000 0.401 243 I N 3.109 123.647 120.570 -0.055 0.000 2.563 243 I HA 0.303 4.475 4.170 0.003 0.000 0.285 243 I C 0.260 176.353 176.117 -0.040 0.000 1.123 243 I CA -0.775 60.497 61.300 -0.047 0.000 1.059 243 I CB 1.987 39.958 38.000 -0.049 0.000 1.229 243 I HN 0.857 nan 8.210 nan 0.000 0.442 244 G N 4.099 112.881 108.800 -0.031 0.000 2.372 244 G HA2 -0.296 3.666 3.960 0.003 0.000 0.297 244 G HA3 -0.296 3.666 3.960 0.003 0.000 0.297 244 G C 0.484 175.367 174.900 -0.028 0.000 1.005 244 G CA 0.991 46.074 45.100 -0.027 0.000 1.173 244 G HN 1.089 nan 8.290 nan 0.000 0.511 245 D N -1.807 118.576 120.400 -0.027 0.000 3.079 245 D HA -0.195 4.447 4.640 0.003 0.000 0.214 245 D C 0.410 176.692 176.300 -0.029 0.000 1.145 245 D CA 2.413 56.398 54.000 -0.025 0.000 0.958 245 D CB -0.840 39.947 40.800 -0.021 0.000 1.117 245 D HN 1.120 nan 8.370 nan 0.000 0.416 246 K N 0.592 120.971 120.400 -0.036 0.000 2.463 246 K HA 0.381 4.703 4.320 0.003 0.000 0.255 246 K C -0.833 175.740 176.600 -0.045 0.000 0.942 246 K CA -0.862 55.401 56.287 -0.041 0.000 0.814 246 K CB 1.149 33.619 32.500 -0.049 0.000 1.122 246 K HN -0.025 nan 8.250 nan 0.000 0.425 247 K N 3.315 123.690 120.400 -0.040 0.000 2.205 247 K HA 0.300 4.622 4.320 0.003 0.000 0.279 247 K C -0.610 175.964 176.600 -0.042 0.000 1.027 247 K CA -0.697 55.565 56.287 -0.042 0.000 0.932 247 K CB 1.284 33.764 32.500 -0.033 0.000 1.032 247 K HN 0.494 nan 8.250 nan 0.000 0.466 248 V N 0.717 120.604 119.914 -0.045 0.000 2.914 248 V HA 0.502 4.624 4.120 0.003 0.000 0.314 248 V C -0.936 175.146 176.094 -0.020 0.000 1.084 248 V CA -1.176 61.103 62.300 -0.036 0.000 0.963 248 V CB 1.975 33.773 31.823 -0.042 0.000 1.025 248 V HN 0.656 nan 8.190 nan 0.000 0.432 249 N N 2.274 120.971 118.700 -0.005 0.000 2.408 249 N HA 0.555 5.297 4.740 0.003 0.000 0.257 249 N C -0.140 175.391 175.510 0.036 0.000 1.064 249 N CA 0.169 53.225 53.050 0.011 0.000 0.952 249 N CB 1.548 40.042 38.487 0.012 0.000 1.093 249 N HN 1.018 nan 8.380 nan 0.000 0.490 250 T N 1.381 115.966 114.554 0.052 0.000 2.565 250 T HA 0.659 5.011 4.350 0.003 0.000 0.266 250 T C -0.773 173.993 174.700 0.110 0.000 0.905 250 T CA -0.442 61.726 62.100 0.113 0.000 1.122 250 T CB 0.699 69.695 68.868 0.213 0.000 1.437 250 T HN 0.236 nan 8.240 nan 0.000 0.506 251 I N 0.916 121.582 120.570 0.160 0.000 2.689 251 I HA 0.709 4.881 4.170 0.003 0.000 0.299 251 I C -0.617 175.582 176.117 0.137 0.000 1.059 251 I CA -1.143 60.227 61.300 0.116 0.000 1.055 251 I CB 2.093 40.148 38.000 0.092 0.000 1.243 251 I HN 0.715 nan 8.210 nan 0.000 0.425 252 A N 6.620 129.495 122.820 0.092 0.000 2.355 252 A HA 0.852 5.174 4.320 0.003 0.000 0.317 252 A C -1.005 176.618 177.584 0.066 0.000 1.094 252 A CA -0.455 51.634 52.037 0.085 0.000 0.764 252 A CB 1.155 20.189 19.000 0.057 0.000 1.230 252 A HN 0.618 nan 8.150 nan 0.000 0.448 253 I N 1.597 122.206 120.570 0.065 0.000 2.436 253 I HA 0.266 4.438 4.170 0.003 0.000 0.289 253 I C -0.277 175.869 176.117 0.047 0.000 1.010 253 I CA -0.566 60.765 61.300 0.052 0.000 1.098 253 I CB 2.273 40.305 38.000 0.053 0.000 1.266 253 I HN 0.637 nan 8.210 nan 0.000 0.434 254 K N 5.278 125.701 120.400 0.038 0.000 2.220 254 K HA 0.203 4.525 4.320 0.003 0.000 0.283 254 K C 0.880 177.503 176.600 0.039 0.000 1.098 254 K CA -0.009 56.298 56.287 0.034 0.000 0.928 254 K CB 0.044 32.559 32.500 0.026 0.000 1.214 254 K HN 0.513 nan 8.250 nan 0.000 0.442 255 N N 2.247 120.977 118.700 0.050 0.000 2.132 255 N HA -0.236 4.506 4.740 0.003 0.000 0.191 255 N C 1.319 176.872 175.510 0.071 0.000 1.015 255 N CA 1.287 54.380 53.050 0.072 0.000 0.864 255 N CB 0.165 38.698 38.487 0.076 0.000 1.006 255 N HN 0.585 nan 8.380 nan 0.000 0.430 256 E N 0.901 121.130 120.200 0.049 0.000 2.409 256 E HA -0.136 4.216 4.350 0.003 0.000 0.198 256 E C 1.157 177.770 176.600 0.021 0.000 1.024 256 E CA 0.899 57.323 56.400 0.039 0.000 0.861 256 E CB -0.003 29.714 29.700 0.027 0.000 0.788 256 E HN 0.307 nan 8.360 nan 0.000 0.521 257 R N 0.056 120.563 120.500 0.013 0.000 2.365 257 R HA 0.162 4.504 4.340 0.003 0.000 0.223 257 R C 0.110 176.388 176.300 -0.037 0.000 0.899 257 R CA -0.016 56.084 56.100 -0.001 0.000 1.059 257 R CB -0.023 30.283 30.300 0.011 0.000 1.086 257 R HN 0.135 nan 8.270 nan 0.000 0.522 258 C N 2.258 121.523 119.300 -0.057 0.000 2.435 258 C HA 0.320 4.782 4.460 0.003 0.000 0.375 258 C C 1.194 175.885 174.990 -0.498 0.000 1.281 258 C CA -0.491 58.440 59.018 -0.146 0.000 1.963 258 C CB -0.157 27.567 27.740 -0.026 0.000 2.490 258 C HN 0.378 nan 8.230 nan 0.000 0.557 259 M N 5.387 124.620 119.600 -0.611 0.000 2.685 259 M HA 0.406 4.888 4.480 0.003 0.000 0.355 259 M C 0.025 175.741 176.300 -0.973 0.000 1.197 259 M CA -0.518 54.159 55.300 -1.040 0.000 0.947 259 M CB -1.037 31.317 32.600 -0.410 0.000 1.346 259 M HN 0.628 nan 8.290 nan 0.000 0.516 260 Y N -2.061 118.272 120.300 0.055 0.000 3.721 260 Y HA -0.361 4.191 4.550 0.003 0.000 0.218 260 Y C 1.713 177.687 175.900 0.123 0.000 1.188 260 Y CA 0.046 58.191 58.100 0.076 0.000 1.607 260 Y CB -3.035 35.488 38.460 0.105 0.000 1.496 260 Y HN 0.794 nan 8.280 nan 0.000 0.626 261 C N -1.424 117.923 119.300 0.079 0.000 2.419 261 C HA 0.346 4.808 4.460 0.003 0.000 0.281 261 C C 2.548 177.633 174.990 0.158 0.000 1.336 261 C CA 0.433 59.502 59.018 0.085 0.000 1.770 261 C CB -0.765 26.968 27.740 -0.012 0.000 1.929 261 C HN 1.858 nan 8.230 nan 0.000 0.509 262 G N 1.250 110.141 108.800 0.152 0.000 2.162 262 G HA2 -0.378 3.584 3.960 0.003 0.000 0.260 262 G HA3 -0.378 3.584 3.960 0.003 0.000 0.260 262 G C 0.623 175.607 174.900 0.140 0.000 0.976 262 G CA 0.797 45.989 45.100 0.154 0.000 0.655 262 G HN 0.603 nan 8.290 nan 0.000 0.533 263 N N 0.189 118.941 118.700 0.087 0.000 2.244 263 N HA -0.082 4.660 4.740 0.003 0.000 0.183 263 N C 2.553 178.102 175.510 0.065 0.000 1.016 263 N CA 2.369 55.454 53.050 0.058 0.000 0.866 263 N CB -0.591 37.912 38.487 0.027 0.000 0.980 263 N HN 0.961 nan 8.380 nan 0.000 0.430 264 C N -1.144 118.205 119.300 0.081 0.000 2.435 264 C HA 0.015 4.477 4.460 0.003 0.000 0.279 264 C C 2.464 177.529 174.990 0.125 0.000 1.321 264 C CA 0.016 59.085 59.018 0.084 0.000 1.752 264 C CB -1.894 25.893 27.740 0.078 0.000 1.959 264 C HN 0.433 nan 8.230 nan 0.000 0.500 265 Y N 2.725 123.036 120.300 0.019 0.000 2.263 265 Y HA -0.013 4.540 4.550 0.004 0.000 0.292 265 Y C 2.534 178.468 175.900 0.057 0.000 1.130 265 Y CA 1.850 59.966 58.100 0.027 0.000 1.179 265 Y CB -0.987 37.477 38.460 0.007 0.000 0.998 265 Y HN 0.318 nan 8.280 nan 0.000 0.532 266 T N 0.651 115.163 114.554 -0.070 0.000 2.720 266 T HA -0.179 4.173 4.350 0.003 0.000 0.268 266 T C 1.768 176.415 174.700 -0.088 0.000 1.037 266 T CA 1.874 63.904 62.100 -0.117 0.000 1.144 266 T CB -0.156 68.693 68.868 -0.032 0.000 0.864 266 T HN 0.238 nan 8.240 nan 0.000 0.444 267 M N -0.252 119.325 119.600 -0.038 0.000 2.435 267 M HA 0.234 4.716 4.480 0.003 0.000 0.265 267 M C 1.113 177.403 176.300 -0.018 0.000 1.104 267 M CA 0.184 55.474 55.300 -0.017 0.000 1.140 267 M CB -0.776 31.830 32.600 0.010 0.000 1.372 267 M HN 0.275 nan 8.290 nan 0.000 0.456 268 c N 2.420 121.015 118.600 -0.009 0.000 2.442 268 c HA 0.476 5.048 4.570 0.003 0.000 0.335 268 c C -1.627 172.499 174.090 0.060 0.000 1.134 268 c CA -1.377 54.971 56.329 0.031 0.000 1.344 268 c CB 0.997 43.549 42.510 0.070 0.000 1.956 268 c HN 0.162 nan 8.230 nan 0.000 0.438 269 P HA -0.032 nan 4.420 nan 0.000 0.223 269 P C 1.048 178.483 177.300 0.225 0.000 1.144 269 P CA 1.380 64.530 63.100 0.083 0.000 0.783 269 P CB 0.114 31.812 31.700 -0.003 0.000 0.771 270 A N -1.403 121.519 122.820 0.169 0.000 2.278 270 A HA 0.106 4.428 4.320 0.003 0.000 0.212 270 A C 0.859 178.513 177.584 0.117 0.000 1.213 270 A CA 0.534 52.658 52.037 0.146 0.000 0.840 270 A CB -0.687 18.406 19.000 0.155 0.000 0.866 270 A HN 0.040 nan 8.150 nan 0.000 0.489 271 L N 1.000 122.346 121.223 0.204 0.000 3.168 271 L HA 0.280 4.622 4.340 0.003 0.000 0.277 271 L C -2.480 174.369 176.870 -0.036 0.000 1.308 271 L CA -2.500 52.413 54.840 0.121 0.000 0.976 271 L CB 0.399 42.554 42.059 0.161 0.000 1.383 271 L HN 0.055 nan 8.230 nan 0.000 0.572 272 P HA -0.005 nan 4.420 nan 0.000 0.265 272 P C 0.951 177.924 177.300 -0.546 0.000 1.187 272 P CA 0.568 63.202 63.100 -0.777 0.000 0.766 272 P CB 1.705 33.172 31.700 -0.389 0.000 0.820 273 I N 1.181 121.357 120.570 -0.657 0.000 4.624 273 I HA -0.007 4.165 4.170 0.003 0.000 0.327 273 I C 0.580 176.446 176.117 -0.418 0.000 1.295 273 I CA 0.112 61.130 61.300 -0.471 0.000 1.267 273 I CB 0.436 38.117 38.000 -0.530 0.000 1.249 273 I HN 0.329 nan 8.210 nan 0.000 0.440 274 S N 0.742 116.263 115.700 -0.299 0.000 2.558 274 S HA 0.043 4.515 4.470 0.003 0.000 0.287 274 S C -0.339 174.254 174.600 -0.011 0.000 1.321 274 S CA -0.028 58.159 58.200 -0.022 0.000 1.048 274 S CB 0.871 64.122 63.200 0.085 0.000 0.844 274 S HN 0.422 nan 8.310 nan 0.000 0.512 275 D N 0.528 120.985 120.400 0.094 0.000 2.891 275 D HA 0.500 5.143 4.640 0.003 0.000 0.224 275 D C 0.995 177.349 176.300 0.089 0.000 1.321 275 D CA 0.001 54.031 54.000 0.049 0.000 0.929 275 D CB 0.873 41.684 40.800 0.019 0.000 1.551 275 D HN 0.537 nan 8.370 nan 0.000 0.574 276 G N 2.704 111.530 108.800 0.043 0.000 2.491 276 G HA2 -0.312 3.650 3.960 0.003 0.000 0.218 276 G HA3 -0.312 3.650 3.960 0.003 0.000 0.218 276 G C 1.075 176.024 174.900 0.081 0.000 1.180 276 G CA 1.471 46.602 45.100 0.051 0.000 0.774 276 G HN 0.684 nan 8.290 nan 0.000 0.562 277 E N -0.051 120.180 120.200 0.050 0.000 2.170 277 E HA 0.157 4.509 4.350 0.003 0.000 0.191 277 E C 2.512 179.154 176.600 0.071 0.000 0.981 277 E CA 0.769 57.202 56.400 0.056 0.000 0.830 277 E CB -0.525 29.186 29.700 0.018 0.000 0.775 277 E HN 0.301 nan 8.360 nan 0.000 0.470 278 G N 1.268 110.093 108.800 0.042 0.000 2.403 278 G HA2 -0.130 3.832 3.960 0.003 0.000 0.216 278 G HA3 -0.130 3.832 3.960 0.003 0.000 0.216 278 G C 0.414 175.371 174.900 0.095 0.000 1.154 278 G CA 0.410 45.508 45.100 -0.004 0.000 0.784 278 G HN 0.151 nan 8.290 nan 0.000 0.538 279 D N 0.474 120.989 120.400 0.192 0.000 2.399 279 D HA 0.492 5.134 4.640 0.003 0.000 0.241 279 D C 0.745 177.258 176.300 0.356 0.000 1.133 279 D CA 0.955 55.110 54.000 0.258 0.000 0.890 279 D CB 1.505 42.463 40.800 0.264 0.000 1.201 279 D HN 0.287 nan 8.370 nan 0.000 0.432 280 G N -0.764 108.230 108.800 0.322 0.000 2.677 280 G HA2 0.512 4.474 3.960 0.003 0.000 0.283 280 G HA3 0.512 4.474 3.960 0.003 0.000 0.283 280 G C -1.557 173.343 174.900 -0.000 0.000 1.221 280 G CA -0.320 44.851 45.100 0.118 0.000 0.851 280 G HN 0.444 nan 8.290 nan 0.000 0.504 281 V N -0.241 119.582 119.914 -0.153 0.000 3.049 281 V HA 0.727 4.849 4.120 0.003 0.000 0.309 281 V C -0.348 175.689 176.094 -0.095 0.000 1.148 281 V CA -0.368 61.870 62.300 -0.103 0.000 0.990 281 V CB 2.044 33.798 31.823 -0.115 0.000 1.039 281 V HN 1.375 nan 8.190 nan 0.000 0.430 282 V N 3.301 123.187 119.914 -0.047 0.000 2.994 282 V HA 0.741 4.863 4.120 0.003 0.000 0.318 282 V C -0.681 175.399 176.094 -0.024 0.000 1.085 282 V CA -0.618 61.668 62.300 -0.023 0.000 0.998 282 V CB 2.032 33.855 31.823 -0.000 0.000 1.063 282 V HN 0.685 nan 8.190 nan 0.000 0.447 283 I N 3.212 123.782 120.570 0.001 0.000 2.436 283 I HA 0.533 4.705 4.170 0.003 0.000 0.289 283 I C -0.333 175.803 176.117 0.031 0.000 1.010 283 I CA -0.428 60.883 61.300 0.018 0.000 1.098 283 I CB 1.953 39.979 38.000 0.042 0.000 1.266 283 I HN 0.585 nan 8.210 nan 0.000 0.434 284 M N 7.017 126.632 119.600 0.025 0.000 2.456 284 M HA 0.661 5.143 4.480 0.003 0.000 0.324 284 M C -0.691 175.632 176.300 0.038 0.000 1.124 284 M CA -0.912 54.401 55.300 0.022 0.000 0.959 284 M CB 2.527 35.138 32.600 0.018 0.000 1.692 284 M HN 0.413 nan 8.290 nan 0.000 0.444 285 V N -1.103 118.835 119.914 0.040 0.000 3.130 285 V HA 1.030 5.152 4.120 0.003 0.000 0.310 285 V C 0.219 176.378 176.094 0.108 0.000 1.158 285 V CA 0.139 62.478 62.300 0.065 0.000 1.029 285 V CB 1.577 33.455 31.823 0.092 0.000 1.057 285 V HN 1.102 nan 8.190 nan 0.000 0.436 286 G N 0.511 109.358 108.800 0.078 0.000 2.141 286 G HA2 0.026 3.988 3.960 0.003 0.000 0.231 286 G HA3 0.026 3.988 3.960 0.003 0.000 0.231 286 G C 0.569 175.518 174.900 0.081 0.000 0.984 286 G CA 0.191 45.352 45.100 0.103 0.000 0.660 286 G HN 1.983 nan 8.290 nan 0.000 0.525 287 G N -0.302 108.525 108.800 0.045 0.000 2.502 287 G HA2 0.832 4.794 3.960 0.003 0.000 0.305 287 G HA3 0.832 4.794 3.960 0.003 0.000 0.305 287 G C -0.196 174.687 174.900 -0.027 0.000 1.190 287 G CA 0.072 45.183 45.100 0.018 0.000 0.933 287 G HN 1.309 nan 8.290 nan 0.000 0.503 288 K N -1.632 118.731 120.400 -0.061 0.000 2.622 288 K HA 0.347 4.669 4.320 0.003 0.000 0.273 288 K C -0.257 176.286 176.600 -0.095 0.000 0.957 288 K CA -0.657 55.591 56.287 -0.064 0.000 0.861 288 K CB 1.505 33.981 32.500 -0.039 0.000 1.405 288 K HN 0.723 nan 8.250 nan 0.000 0.406 289 V N -0.523 119.341 119.914 -0.083 0.000 3.431 289 V HA 0.099 4.221 4.120 0.003 0.000 0.253 289 V C 0.714 176.767 176.094 -0.068 0.000 1.184 289 V CA 1.301 63.546 62.300 -0.091 0.000 1.104 289 V CB 0.315 32.087 31.823 -0.086 0.000 0.799 289 V HN 0.805 nan 8.190 nan 0.000 0.462 290 S N 1.279 116.950 115.700 -0.048 0.000 2.584 290 S HA 0.179 4.651 4.470 0.003 0.000 0.270 290 S C 0.576 175.154 174.600 -0.036 0.000 1.346 290 S CA 0.153 58.332 58.200 -0.034 0.000 1.018 290 S CB 0.360 63.549 63.200 -0.018 0.000 0.899 290 S HN 0.597 nan 8.310 nan 0.000 0.542 291 N N 0.613 119.294 118.700 -0.031 0.000 2.268 291 N HA 0.041 4.783 4.740 0.003 0.000 0.204 291 N C 0.157 175.655 175.510 -0.020 0.000 1.124 291 N CA -0.073 52.959 53.050 -0.029 0.000 0.838 291 N CB 0.095 38.564 38.487 -0.029 0.000 0.994 291 N HN 0.611 nan 8.380 nan 0.000 0.489 292 R N 1.808 122.300 120.500 -0.014 0.000 2.404 292 R HA 0.039 4.381 4.340 0.003 0.000 0.315 292 R C 0.962 177.262 176.300 -0.001 0.000 1.032 292 R CA 0.283 56.377 56.100 -0.009 0.000 0.992 292 R CB -0.074 30.225 30.300 -0.002 0.000 0.959 292 R HN 0.155 nan 8.270 nan 0.000 0.428 293 I N 0.703 121.269 120.570 -0.007 0.000 4.701 293 I HA -0.509 3.663 4.170 0.003 0.000 0.046 293 I C 0.362 176.483 176.117 0.007 0.000 0.626 293 I CA 2.004 63.307 61.300 0.004 0.000 0.723 293 I CB -1.643 36.372 38.000 0.025 0.000 0.675 293 I HN 0.746 nan 8.210 nan 0.000 0.157 294 S N 2.179 117.886 115.700 0.010 0.000 2.681 294 S HA 0.788 5.260 4.470 0.003 0.000 0.299 294 S C -0.327 174.266 174.600 -0.012 0.000 1.113 294 S CA -0.944 57.259 58.200 0.004 0.000 1.013 294 S CB 2.143 65.350 63.200 0.012 0.000 1.076 294 S HN 0.254 nan 8.310 nan 0.000 0.534 295 M N 1.466 121.054 119.600 -0.020 0.000 2.198 295 M HA 0.309 4.791 4.480 0.003 0.000 0.315 295 M C -2.249 174.015 176.300 -0.060 0.000 1.134 295 M CA -1.697 53.580 55.300 -0.039 0.000 1.171 295 M CB -0.223 32.353 32.600 -0.040 0.000 1.413 295 M HN 0.450 nan 8.290 nan 0.000 0.467 296 P HA 0.057 nan 4.420 nan 0.000 0.268 296 P C -1.352 175.843 177.300 -0.175 0.000 1.208 296 P CA 0.356 63.377 63.100 -0.132 0.000 0.777 296 P CB 0.416 32.016 31.700 -0.166 0.000 0.875 297 K N 1.283 121.578 120.400 -0.175 0.000 2.435 297 K HA 0.533 4.855 4.320 0.003 0.000 0.251 297 K C -0.801 175.691 176.600 -0.181 0.000 0.954 297 K CA -0.654 55.543 56.287 -0.150 0.000 0.820 297 K CB 1.319 33.810 32.500 -0.015 0.000 1.292 297 K HN 0.189 nan 8.250 nan 0.000 0.436 298 F N 1.202 121.162 119.950 0.017 0.000 2.379 298 F HA 0.193 4.721 4.527 0.003 0.000 0.332 298 F C 1.034 176.845 175.800 0.018 0.000 1.096 298 F CA -0.509 57.499 58.000 0.013 0.000 1.105 298 F CB 1.340 40.360 39.000 0.034 0.000 1.189 298 F HN 0.474 nan 8.300 nan 0.000 0.515 299 S N 2.701 118.536 115.700 0.224 0.000 2.592 299 S HA 0.503 4.976 4.470 0.003 0.000 0.271 299 S C -0.641 174.004 174.600 0.075 0.000 1.326 299 S CA -0.962 57.311 58.200 0.122 0.000 1.024 299 S CB 0.911 64.160 63.200 0.081 0.000 0.921 299 S HN 0.386 nan 8.310 nan 0.000 0.527 300 K N 1.360 121.756 120.400 -0.007 0.000 2.259 300 K HA 0.434 4.756 4.320 0.003 0.000 0.252 300 K C -0.912 175.612 176.600 -0.126 0.000 0.936 300 K CA -0.927 55.279 56.287 -0.135 0.000 0.810 300 K CB 1.730 33.989 32.500 -0.401 0.000 1.143 300 K HN 0.507 nan 8.250 nan 0.000 0.427 301 V N 2.754 122.610 119.914 -0.097 0.000 2.485 301 V HA -0.023 4.099 4.120 0.003 0.000 0.287 301 V C 1.388 177.480 176.094 -0.003 0.000 1.022 301 V CA -0.026 62.249 62.300 -0.041 0.000 1.067 301 V CB 0.257 32.060 31.823 -0.033 0.000 0.967 301 V HN 0.712 nan 8.190 nan 0.000 0.479 302 V N 2.868 122.826 119.914 0.073 0.000 3.562 302 V HA 0.385 4.507 4.120 0.003 0.000 0.270 302 V C 0.278 176.530 176.094 0.263 0.000 1.418 302 V CA 0.073 62.522 62.300 0.248 0.000 1.033 302 V CB 0.889 32.836 31.823 0.207 0.000 0.820 302 V HN 0.457 nan 8.190 nan 0.000 0.441 303 V N 1.423 121.417 119.914 0.133 0.000 2.447 303 V HA 0.772 4.894 4.120 0.003 0.000 0.292 303 V C 1.266 177.372 176.094 0.019 0.000 1.021 303 V CA 0.363 62.718 62.300 0.091 0.000 0.850 303 V CB 0.966 32.839 31.823 0.084 0.000 1.005 303 V HN 0.313 nan 8.190 nan 0.000 0.426 304 A N 4.417 127.215 122.820 -0.038 0.000 2.015 304 A HA 0.040 4.362 4.320 0.003 0.000 0.219 304 A C 0.476 178.056 177.584 -0.007 0.000 1.163 304 A CA 1.439 53.411 52.037 -0.109 0.000 0.646 304 A CB -0.012 18.748 19.000 -0.400 0.000 0.806 304 A HN 0.969 nan 8.150 nan 0.000 0.448 305 Y N -1.802 118.411 120.300 -0.145 0.000 2.376 305 Y HA 0.554 5.106 4.550 0.003 0.000 0.321 305 Y C -1.655 174.223 175.900 -0.037 0.000 1.189 305 Y CA -1.181 56.861 58.100 -0.095 0.000 1.069 305 Y CB 0.997 39.376 38.460 -0.134 0.000 1.292 305 Y HN 0.036 nan 8.280 nan 0.000 0.430 306 I N 8.901 129.031 120.570 -0.734 0.000 2.499 306 I HA 0.434 4.606 4.170 0.003 0.000 0.288 306 I C -2.405 173.215 176.117 -0.829 0.000 1.048 306 I CA -2.233 58.736 61.300 -0.552 0.000 1.062 306 I CB 2.593 40.470 38.000 -0.205 0.000 1.238 306 I HN 0.386 nan 8.210 nan 0.000 0.426 307 P HA 0.069 nan 4.420 nan 0.000 0.272 307 P C -1.043 176.211 177.300 -0.076 0.000 1.230 307 P CA -0.419 62.497 63.100 -0.308 0.000 0.788 307 P CB 0.601 32.285 31.700 -0.027 0.000 0.949 308 N N 1.660 120.391 118.700 0.051 0.000 2.497 308 N HA 0.069 4.811 4.740 0.003 0.000 0.268 308 N C 0.004 175.340 175.510 -0.290 0.000 1.171 308 N CA 0.385 53.499 53.050 0.108 0.000 0.948 308 N CB 0.119 38.791 38.487 0.309 0.000 1.069 308 N HN 0.399 nan 8.380 nan 0.000 0.460 309 E N 1.911 121.585 120.200 -0.876 0.000 3.651 309 E HA 0.236 4.588 4.350 0.003 0.000 0.220 309 E C -2.412 173.536 176.600 -1.086 0.000 1.222 309 E CA -1.466 54.510 56.400 -0.707 0.000 1.114 309 E CB 0.978 30.450 29.700 -0.380 0.000 1.278 309 E HN 0.361 nan 8.360 nan 0.000 0.412 310 P HA 0.019 nan 4.420 nan 0.000 0.269 310 P C -1.855 175.194 177.300 -0.418 0.000 1.209 310 P CA -0.837 61.641 63.100 -1.037 0.000 0.776 310 P CB 0.409 31.814 31.700 -0.492 0.000 0.876 311 P HA 0.222 nan 4.420 nan 0.000 0.275 311 P C 0.793 178.177 177.300 0.139 0.000 1.310 311 P CA 0.417 63.476 63.100 -0.068 0.000 0.904 311 P CB 0.731 32.457 31.700 0.042 0.000 1.381 312 R N -1.492 119.031 120.500 0.039 0.000 2.308 312 R HA 0.099 4.441 4.340 0.003 0.000 0.202 312 R C 0.159 176.637 176.300 0.298 0.000 0.898 312 R CA -0.097 56.106 56.100 0.172 0.000 1.046 312 R CB -0.137 30.201 30.300 0.064 0.000 1.026 312 R HN 0.209 nan 8.270 nan 0.000 0.512 313 W N 1.512 122.796 121.300 -0.027 0.000 6.486 313 W HA -0.125 4.538 4.660 0.004 0.000 0.411 313 W C -1.606 174.892 176.519 -0.035 0.000 1.595 313 W CA -0.083 57.239 57.345 -0.039 0.000 1.075 313 W CB -1.182 28.242 29.460 -0.060 0.000 2.798 313 W HN 0.142 nan 8.180 nan 0.000 1.534 314 P HA -0.239 nan 4.420 nan 0.000 0.215 314 P C 1.653 178.988 177.300 0.059 0.000 1.157 314 P CA 2.443 65.579 63.100 0.059 0.000 0.874 314 P CB -0.112 31.597 31.700 0.015 0.000 0.790 315 S N 0.378 116.105 115.700 0.046 0.000 2.359 315 S HA -0.130 4.342 4.470 0.003 0.000 0.224 315 S C 2.022 176.654 174.600 0.054 0.000 1.035 315 S CA 0.846 59.068 58.200 0.036 0.000 1.018 315 S CB -1.266 61.941 63.200 0.011 0.000 0.876 315 S HN 0.096 nan 8.310 nan 0.000 0.448 316 L N 1.549 122.825 121.223 0.088 0.000 1.955 316 L HA -0.207 4.135 4.340 0.003 0.000 0.213 316 L C 2.989 179.895 176.870 0.060 0.000 1.072 316 L CA 2.372 57.255 54.840 0.072 0.000 0.755 316 L CB -1.375 40.746 42.059 0.103 0.000 0.888 316 L HN 0.557 nan 8.230 nan 0.000 0.432 317 T N -2.535 112.064 114.554 0.075 0.000 2.720 317 T HA -0.214 4.138 4.350 0.003 0.000 0.268 317 T C 1.897 176.635 174.700 0.063 0.000 1.037 317 T CA 1.142 63.278 62.100 0.060 0.000 1.144 317 T CB -0.230 68.676 68.868 0.064 0.000 0.864 317 T HN 0.109 nan 8.240 nan 0.000 0.444 318 K N 1.265 121.702 120.400 0.061 0.000 2.032 318 K HA -0.013 4.310 4.320 0.003 0.000 0.209 318 K C 2.630 179.282 176.600 0.087 0.000 1.048 318 K CA 1.837 58.160 56.287 0.060 0.000 0.927 318 K CB -1.554 30.968 32.500 0.037 0.000 0.712 318 K HN 0.511 nan 8.250 nan 0.000 0.441 319 T N 1.688 116.293 114.554 0.084 0.000 2.746 319 T HA -0.054 4.298 4.350 0.003 0.000 0.267 319 T C 2.019 176.798 174.700 0.131 0.000 1.039 319 T CA 1.244 63.414 62.100 0.117 0.000 1.142 319 T CB -0.241 68.681 68.868 0.090 0.000 0.866 319 T HN 0.106 nan 8.240 nan 0.000 0.444 320 I N 0.605 121.231 120.570 0.093 0.000 2.226 320 I HA -0.178 3.994 4.170 0.003 0.000 0.245 320 I C 2.657 178.828 176.117 0.090 0.000 1.100 320 I CA 1.308 62.656 61.300 0.081 0.000 1.374 320 I CB -0.275 37.755 38.000 0.050 0.000 1.057 320 I HN 0.176 nan 8.210 nan 0.000 0.413 321 K N 0.018 120.476 120.400 0.096 0.000 2.057 321 K HA -0.284 4.039 4.320 0.003 0.000 0.207 321 K C 2.294 178.966 176.600 0.120 0.000 1.049 321 K CA 1.687 58.032 56.287 0.096 0.000 0.931 321 K CB -0.156 32.398 32.500 0.090 0.000 0.714 321 K HN 0.285 nan 8.250 nan 0.000 0.440 322 H N 0.630 119.724 119.070 0.041 0.000 2.353 322 H HA -0.047 4.512 4.556 0.003 0.000 0.300 322 H C 1.755 177.110 175.328 0.044 0.000 1.090 322 H CA 1.933 58.001 56.048 0.034 0.000 1.327 322 H CB -0.134 29.645 29.762 0.029 0.000 1.383 322 H HN 0.165 nan 8.280 nan 0.000 0.508 323 I N -0.255 120.302 120.570 -0.022 0.000 2.226 323 I HA -0.255 3.917 4.170 0.003 0.000 0.245 323 I C 2.199 178.329 176.117 0.021 0.000 1.100 323 I CA 1.359 62.644 61.300 -0.025 0.000 1.374 323 I CB -0.223 37.847 38.000 0.116 0.000 1.057 323 I HN 0.265 nan 8.210 nan 0.000 0.413 324 I N 0.117 120.717 120.570 0.050 0.000 2.286 324 I HA -0.240 3.932 4.170 0.003 0.000 0.248 324 I C 2.527 178.657 176.117 0.022 0.000 1.115 324 I CA 1.046 62.399 61.300 0.089 0.000 1.392 324 I CB -0.365 37.685 38.000 0.082 0.000 1.065 324 I HN 0.183 nan 8.210 nan 0.000 0.418 325 E N 0.450 120.632 120.200 -0.031 0.000 2.038 325 E HA -0.203 4.149 4.350 0.003 0.000 0.195 325 E C 2.373 178.882 176.600 -0.152 0.000 1.000 325 E CA 1.677 58.035 56.400 -0.070 0.000 0.803 325 E CB -0.761 28.932 29.700 -0.012 0.000 0.750 325 E HN 0.435 nan 8.360 nan 0.000 0.448 326 V N 0.525 120.314 119.914 -0.208 0.000 2.515 326 V HA -0.213 3.910 4.120 0.003 0.000 0.250 326 V C 2.235 178.105 176.094 -0.373 0.000 1.058 326 V CA 1.868 64.038 62.300 -0.217 0.000 1.064 326 V CB -0.573 31.135 31.823 -0.191 0.000 0.675 326 V HN 0.307 nan 8.190 nan 0.000 0.461 327 Y N 1.591 121.563 120.300 -0.546 0.000 2.145 327 Y HA -0.127 4.425 4.550 0.004 0.000 0.286 327 Y C 2.888 178.334 175.900 -0.758 0.000 1.145 327 Y CA 2.196 59.672 58.100 -1.041 0.000 1.148 327 Y CB -0.977 37.161 38.460 -0.536 0.000 0.981 327 Y HN 0.320 nan 8.280 nan 0.000 0.507 328 S N 0.051 115.296 115.700 -0.759 0.000 2.382 328 S HA -0.169 4.303 4.470 0.003 0.000 0.228 328 S C 2.163 176.452 174.600 -0.518 0.000 1.027 328 S CA 1.243 59.030 58.200 -0.689 0.000 0.991 328 S CB -0.867 62.135 63.200 -0.329 0.000 0.823 328 S HN 0.667 nan 8.310 nan 0.000 0.469 329 A N 0.230 122.815 122.820 -0.392 0.000 2.119 329 A HA 0.121 4.443 4.320 0.003 0.000 0.216 329 A C 1.717 179.137 177.584 -0.274 0.000 1.152 329 A CA 1.323 53.202 52.037 -0.263 0.000 0.708 329 A CB -0.382 18.521 19.000 -0.163 0.000 0.805 329 A HN 0.673 nan 8.150 nan 0.000 0.460 330 N N -1.114 117.315 118.700 -0.450 0.000 2.445 330 N HA 0.327 5.069 4.740 0.003 0.000 0.204 330 N C 0.625 175.838 175.510 -0.494 0.000 1.098 330 N CA 0.494 53.329 53.050 -0.358 0.000 0.859 330 N CB 0.156 38.554 38.487 -0.148 0.000 1.249 330 N HN 0.339 nan 8.380 nan 0.000 0.462 331 A N 0.431 122.715 122.820 -0.893 0.000 2.425 331 A HA 0.255 4.577 4.320 0.003 0.000 0.242 331 A C -0.717 176.708 177.584 -0.265 0.000 1.077 331 A CA -0.064 51.572 52.037 -0.668 0.000 0.781 331 A CB -0.055 18.517 19.000 -0.713 0.000 1.020 331 A HN 0.123 nan 8.150 nan 0.000 0.494 332 Y N 0.515 120.758 120.300 -0.094 0.000 2.299 332 Y HA 0.276 4.828 4.550 0.003 0.000 0.335 332 Y C 1.089 176.923 175.900 -0.110 0.000 1.287 332 Y CA -0.843 57.216 58.100 -0.068 0.000 1.424 332 Y CB 0.450 38.923 38.460 0.022 0.000 1.326 332 Y HN 0.704 nan 8.280 nan 0.000 0.567 333 K N 0.579 120.993 120.400 0.023 0.000 2.436 333 K HA -0.032 4.290 4.320 0.003 0.000 0.275 333 K C -0.799 175.714 176.600 -0.145 0.000 0.999 333 K CA 0.310 56.438 56.287 -0.266 0.000 0.980 333 K CB -0.102 32.106 32.500 -0.487 0.000 0.919 333 K HN 0.643 nan 8.250 nan 0.000 0.484 334 Y N -1.267 119.062 120.300 0.048 0.000 4.897 334 Y HA -0.312 4.240 4.550 0.003 0.000 0.263 334 Y C 0.056 176.009 175.900 0.089 0.000 0.945 334 Y CA 1.189 59.324 58.100 0.058 0.000 1.858 334 Y CB -1.737 36.751 38.460 0.046 0.000 1.296 334 Y HN 0.735 nan 8.280 nan 0.000 0.490 335 E N 2.842 123.173 120.200 0.217 0.000 2.166 335 E HA 0.202 4.554 4.350 0.003 0.000 0.279 335 E C 0.274 177.028 176.600 0.256 0.000 1.095 335 E CA -0.509 56.023 56.400 0.219 0.000 0.888 335 E CB 0.479 30.302 29.700 0.205 0.000 1.041 335 E HN 0.026 nan 8.360 nan 0.000 0.414 336 R N 3.453 124.068 120.500 0.191 0.000 2.738 336 R HA 0.008 4.350 4.340 0.003 0.000 0.268 336 R C 1.304 177.662 176.300 0.095 0.000 1.062 336 R CA -0.033 56.139 56.100 0.119 0.000 1.158 336 R CB 0.273 30.603 30.300 0.049 0.000 1.046 336 R HN 0.769 nan 8.270 nan 0.000 0.493 337 L N 1.675 122.763 121.223 -0.225 0.000 2.043 337 L HA -0.192 4.150 4.340 0.003 0.000 0.212 337 L C 1.979 178.862 176.870 0.023 0.000 1.075 337 L CA 2.178 56.838 54.840 -0.299 0.000 0.752 337 L CB -0.569 41.143 42.059 -0.578 0.000 0.891 337 L HN 0.880 nan 8.230 nan 0.000 0.432 338 G N -1.155 107.627 108.800 -0.031 0.000 2.408 338 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 338 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 338 G C 1.324 176.181 174.900 -0.071 0.000 1.150 338 G CA 0.703 45.777 45.100 -0.043 0.000 0.776 338 G HN 0.495 nan 8.290 nan 0.000 0.542 339 E N -0.682 119.525 120.200 0.012 0.000 2.106 339 E HA -0.127 4.225 4.350 0.003 0.000 0.192 339 E C 2.015 178.622 176.600 0.012 0.000 0.984 339 E CA 0.891 57.303 56.400 0.021 0.000 0.806 339 E CB -0.205 29.542 29.700 0.078 0.000 0.750 339 E HN 0.636 nan 8.360 nan 0.000 0.458 340 W N 1.857 123.091 121.300 -0.110 0.000 2.354 340 W HA -0.145 4.517 4.660 0.003 0.000 0.315 340 W C 2.358 178.736 176.519 -0.235 0.000 1.206 340 W CA 1.933 59.199 57.345 -0.132 0.000 1.290 340 W CB -0.622 28.844 29.460 0.010 0.000 1.152 340 W HN -0.006 nan 8.180 nan 0.000 0.489 341 A N 0.408 122.812 122.820 -0.693 0.000 1.908 341 A HA -0.253 4.070 4.320 0.003 0.000 0.218 341 A C 1.873 178.756 177.584 -1.168 0.000 1.181 341 A CA 2.126 53.380 52.037 -1.305 0.000 0.627 341 A CB -0.910 17.040 19.000 -1.750 0.000 0.818 341 A HN 0.542 nan 8.150 nan 0.000 0.445 342 E N -1.062 118.671 120.200 -0.778 0.000 2.072 342 E HA -0.166 4.187 4.350 0.003 0.000 0.190 342 E C 2.312 178.733 176.600 -0.298 0.000 0.982 342 E CA 1.015 57.130 56.400 -0.475 0.000 0.803 342 E CB -0.145 29.442 29.700 -0.189 0.000 0.755 342 E HN 0.644 nan 8.360 nan 0.000 0.453 343 R N 1.386 121.736 120.500 -0.249 0.000 2.073 343 R HA -0.151 4.191 4.340 0.003 0.000 0.234 343 R C 2.407 178.600 176.300 -0.179 0.000 1.134 343 R CA 1.797 57.806 56.100 -0.152 0.000 0.952 343 R CB -0.394 29.851 30.300 -0.091 0.000 0.850 343 R HN 0.295 nan 8.270 nan 0.000 0.433 344 I N -2.028 118.358 120.570 -0.307 0.000 3.059 344 I HA 0.312 4.484 4.170 0.003 0.000 0.270 344 I C 0.551 176.545 176.117 -0.205 0.000 1.238 344 I CA 0.518 61.663 61.300 -0.259 0.000 1.478 344 I CB 0.034 37.812 38.000 -0.370 0.000 1.097 344 I HN 0.284 nan 8.210 nan 0.000 0.455 345 G N 0.471 109.118 108.800 -0.255 0.000 3.039 345 G HA2 -0.230 3.732 3.960 0.003 0.000 0.686 345 G HA3 -0.230 3.732 3.960 0.003 0.000 0.686 345 G C -0.420 174.414 174.900 -0.110 0.000 1.066 345 G CA -0.279 44.745 45.100 -0.125 0.000 0.774 345 G HN 0.425 nan 8.290 nan 0.000 0.591 346 W N 0.624 121.931 121.300 0.012 0.000 2.364 346 W HA 0.039 4.701 4.660 0.003 0.000 0.281 346 W C 2.375 179.074 176.519 0.300 0.000 1.219 346 W CA 1.409 58.829 57.345 0.124 0.000 1.220 346 W CB 0.078 29.639 29.460 0.169 0.000 1.127 346 W HN 0.838 nan 8.180 nan 0.000 0.556 347 E N -0.220 120.181 120.200 0.334 0.000 2.204 347 E HA -0.165 4.187 4.350 0.003 0.000 0.194 347 E C 1.816 178.543 176.600 0.213 0.000 0.989 347 E CA 0.988 57.527 56.400 0.232 0.000 0.824 347 E CB -0.400 29.346 29.700 0.076 0.000 0.756 347 E HN 0.111 nan 8.360 nan 0.000 0.477 348 R N -0.238 120.335 120.500 0.122 0.000 2.161 348 R HA 0.086 4.428 4.340 0.003 0.000 0.213 348 R C 1.699 177.999 176.300 -0.002 0.000 1.055 348 R CA 0.488 56.614 56.100 0.043 0.000 0.996 348 R CB -0.363 29.919 30.300 -0.029 0.000 0.901 348 R HN 0.293 nan 8.270 nan 0.000 0.456 349 F N -0.508 119.334 119.950 -0.181 0.000 2.186 349 F HA -0.058 4.471 4.527 0.004 0.000 0.299 349 F C 1.161 176.887 175.800 -0.123 0.000 1.090 349 F CA 1.315 59.124 58.000 -0.319 0.000 1.307 349 F CB -0.154 38.547 39.000 -0.498 0.000 1.019 349 F HN -0.032 nan 8.300 nan 0.000 0.489 350 F N 0.763 120.817 119.950 0.174 0.000 2.163 350 F HA -0.129 4.400 4.527 0.003 0.000 0.297 350 F C 2.980 178.793 175.800 0.023 0.000 1.094 350 F CA 1.560 59.636 58.000 0.128 0.000 1.290 350 F CB -1.022 38.147 39.000 0.282 0.000 1.017 350 F HN 0.125 nan 8.300 nan 0.000 0.483 351 S N 0.208 116.022 115.700 0.191 0.000 2.368 351 S HA -0.156 4.316 4.470 0.003 0.000 0.224 351 S C 2.036 176.675 174.600 0.064 0.000 1.029 351 S CA 1.031 59.306 58.200 0.126 0.000 0.988 351 S CB -1.006 62.264 63.200 0.118 0.000 0.838 351 S HN 0.378 nan 8.310 nan 0.000 0.462 352 L N 1.882 123.111 121.223 0.011 0.000 2.083 352 L HA -0.070 4.272 4.340 0.003 0.000 0.209 352 L C 3.180 180.035 176.870 -0.025 0.000 1.083 352 L CA 1.683 56.530 54.840 0.012 0.000 0.752 352 L CB -1.058 41.031 42.059 0.050 0.000 0.899 352 L HN 0.633 nan 8.230 nan 0.000 0.433 353 T N -4.046 110.409 114.554 -0.166 0.000 3.043 353 T HA 0.095 4.447 4.350 0.003 0.000 0.263 353 T C 1.580 176.343 174.700 0.106 0.000 1.094 353 T CA 0.587 62.583 62.100 -0.172 0.000 1.127 353 T CB 0.133 68.679 68.868 -0.537 0.000 0.905 353 T HN 0.466 nan 8.240 nan 0.000 0.490 354 G N 1.010 109.865 108.800 0.090 0.000 2.168 354 G HA2 -0.198 3.764 3.960 0.003 0.000 0.263 354 G HA3 -0.198 3.764 3.960 0.003 0.000 0.263 354 G C -0.094 174.913 174.900 0.178 0.000 0.977 354 G CA 0.108 45.295 45.100 0.145 0.000 0.659 354 G HN 0.558 nan 8.290 nan 0.000 0.533 355 L N 1.139 122.479 121.223 0.195 0.000 2.456 355 L HA 0.372 4.714 4.340 0.003 0.000 0.272 355 L C 1.070 178.189 176.870 0.416 0.000 1.189 355 L CA -0.141 54.869 54.840 0.283 0.000 0.846 355 L CB 0.813 43.036 42.059 0.274 0.000 1.111 355 L HN 0.559 nan 8.230 nan 0.000 0.475 356 E N 2.977 123.362 120.200 0.308 0.000 2.338 356 E HA 0.043 4.395 4.350 0.003 0.000 0.272 356 E C -1.167 175.595 176.600 0.270 0.000 1.029 356 E CA -0.323 56.231 56.400 0.257 0.000 0.872 356 E CB 0.497 30.291 29.700 0.157 0.000 1.015 356 E HN 0.367 nan 8.360 nan 0.000 0.417 357 F N 4.677 124.628 119.950 0.001 0.000 2.334 357 F HA 0.252 4.781 4.527 0.003 0.000 0.367 357 F C -0.401 175.343 175.800 -0.095 0.000 1.115 357 F CA -0.388 57.474 58.000 -0.230 0.000 1.116 357 F CB 0.716 39.419 39.000 -0.496 0.000 1.230 357 F HN 0.555 nan 8.300 nan 0.000 0.484 358 S N 2.887 118.348 115.700 -0.397 0.000 2.718 358 S HA 0.224 4.696 4.470 0.003 0.000 0.300 358 S C 0.933 175.299 174.600 -0.390 0.000 1.117 358 S CA -0.184 57.886 58.200 -0.218 0.000 1.002 358 S CB 0.956 64.165 63.200 0.014 0.000 1.092 358 S HN 0.809 nan 8.310 nan 0.000 0.542 359 H N -0.009 118.932 119.070 -0.215 0.000 2.457 359 H HA -0.083 4.475 4.556 0.003 0.000 0.297 359 H C 1.267 176.425 175.328 -0.283 0.000 1.092 359 H CA 2.211 58.102 56.048 -0.261 0.000 1.309 359 H CB -1.049 28.558 29.762 -0.258 0.000 1.382 359 H HN 0.825 nan 8.280 nan 0.000 0.535 360 H N 0.616 119.353 119.070 -0.555 0.000 2.422 360 H HA -0.019 4.539 4.556 0.003 0.000 0.298 360 H C 1.912 177.118 175.328 -0.202 0.000 1.098 360 H CA 1.431 57.305 56.048 -0.289 0.000 1.315 360 H CB -0.151 29.432 29.762 -0.298 0.000 1.382 360 H HN 0.361 nan 8.280 nan 0.000 0.523 361 L N 0.406 121.489 121.223 -0.234 0.000 2.465 361 L HA 0.036 4.378 4.340 0.003 0.000 0.224 361 L C 0.326 177.114 176.870 -0.138 0.000 1.145 361 L CA 0.272 54.945 54.840 -0.279 0.000 0.834 361 L CB -0.247 41.426 42.059 -0.644 0.000 0.944 361 L HN 0.198 nan 8.230 nan 0.000 0.451 362 I N 0.770 121.297 120.570 -0.071 0.000 2.337 362 I HA 0.027 4.199 4.170 0.003 0.000 0.291 362 I C 0.264 176.483 176.117 0.170 0.000 1.046 362 I CA -0.402 60.957 61.300 0.098 0.000 1.324 362 I CB 0.608 38.653 38.000 0.074 0.000 1.409 362 I HN -0.064 nan 8.210 nan 0.000 0.494 363 D N 6.098 126.642 120.400 0.240 0.000 2.493 363 D HA -0.047 4.595 4.640 0.003 0.000 0.240 363 D C 0.176 176.684 176.300 0.346 0.000 1.142 363 D CA 0.268 54.407 54.000 0.232 0.000 0.872 363 D CB 0.754 41.652 40.800 0.163 0.000 1.173 363 D HN 0.600 nan 8.370 nan 0.000 0.467 364 D N 2.368 122.930 120.400 0.270 0.000 2.582 364 D HA 0.013 4.656 4.640 0.003 0.000 0.246 364 D C -0.240 176.206 176.300 0.243 0.000 1.334 364 D CA -0.550 53.617 54.000 0.278 0.000 0.805 364 D CB -1.057 39.867 40.800 0.208 0.000 1.087 364 D HN 0.178 nan 8.370 nan 0.000 0.499 365 F N 3.177 123.166 119.950 0.064 0.000 2.368 365 F HA 0.441 4.970 4.527 0.003 0.000 0.362 365 F C 0.765 176.574 175.800 0.015 0.000 1.137 365 F CA -0.275 57.740 58.000 0.025 0.000 1.161 365 F CB 0.035 39.035 39.000 -0.001 0.000 1.265 365 F HN -0.077 nan 8.300 nan 0.000 0.530 366 R N 2.715 122.975 120.500 -0.400 0.000 3.868 366 R HA -0.264 4.078 4.340 0.003 0.000 0.476 366 R C 0.803 177.003 176.300 -0.166 0.000 0.241 366 R CA 0.764 56.639 56.100 -0.376 0.000 1.496 366 R CB -0.747 29.174 30.300 -0.631 0.000 1.052 366 R HN 0.571 nan 8.270 nan 0.000 0.541 367 D N 0.539 120.862 120.400 -0.129 0.000 2.149 367 D HA -0.075 4.567 4.640 0.003 0.000 0.198 367 D C -0.820 175.504 176.300 0.040 0.000 0.990 367 D CA 1.870 55.840 54.000 -0.050 0.000 0.839 367 D CB -0.883 39.910 40.800 -0.012 0.000 0.948 367 D HN 0.332 nan 8.370 nan 0.000 0.460 368 P HA -0.058 nan 4.420 nan 0.000 0.222 368 P C 1.216 178.554 177.300 0.064 0.000 1.147 368 P CA 1.109 64.313 63.100 0.173 0.000 0.790 368 P CB -0.048 31.700 31.700 0.080 0.000 0.780 369 A N -0.554 122.216 122.820 -0.083 0.000 1.948 369 A HA -0.269 4.053 4.320 0.003 0.000 0.220 369 A C 2.245 179.290 177.584 -0.898 0.000 1.177 369 A CA 1.786 53.678 52.037 -0.241 0.000 0.636 369 A CB -1.969 17.005 19.000 -0.043 0.000 0.815 369 A HN 0.254 nan 8.150 nan 0.000 0.449 370 Y N -0.472 119.106 120.300 -1.203 0.000 2.151 370 Y HA -0.305 4.247 4.550 0.003 0.000 0.284 370 Y C 1.887 177.141 175.900 -1.077 0.000 1.166 370 Y CA 2.027 59.074 58.100 -1.756 0.000 1.163 370 Y CB -0.622 37.162 38.460 -1.126 0.000 0.974 370 Y HN 0.391 nan 8.280 nan 0.000 0.511 371 Y N 0.324 120.198 120.300 -0.710 0.000 2.639 371 Y HA -0.089 4.463 4.550 0.004 0.000 0.297 371 Y C 2.521 178.197 175.900 -0.375 0.000 1.151 371 Y CA 1.224 59.008 58.100 -0.526 0.000 1.335 371 Y CB -0.678 37.670 38.460 -0.187 0.000 0.994 371 Y HN 0.337 nan 8.280 nan 0.000 0.548 372 T N -4.253 110.128 114.554 -0.288 0.000 3.065 372 T HA -0.003 4.349 4.350 0.003 0.000 0.252 372 T C 0.491 175.230 174.700 0.066 0.000 1.099 372 T CA -0.328 61.726 62.100 -0.076 0.000 1.063 372 T CB -0.146 68.716 68.868 -0.010 0.000 0.948 372 T HN 0.016 nan 8.240 nan 0.000 0.506 373 W N 2.194 123.400 121.300 -0.157 0.000 1.966 373 W HA 0.513 5.176 4.660 0.004 0.000 0.367 373 W C 0.904 177.334 176.519 -0.148 0.000 1.451 373 W CA -1.893 55.365 57.345 -0.145 0.000 1.538 373 W CB 0.155 29.518 29.460 -0.162 0.000 1.251 373 W HN 0.003 nan 8.180 nan 0.000 0.671 374 R N 1.423 122.006 120.500 0.138 0.000 2.280 374 R HA 0.183 4.525 4.340 0.003 0.000 0.326 374 R C -0.632 175.698 176.300 0.049 0.000 1.080 374 R CA -0.260 55.873 56.100 0.057 0.000 1.002 374 R CB 0.031 30.342 30.300 0.018 0.000 1.136 374 R HN 0.334 nan 8.270 nan 0.000 0.509 375 Q N 1.854 121.672 119.800 0.030 0.000 3.135 375 Q HA 0.229 4.571 4.340 0.003 0.000 0.344 375 Q C -0.929 175.110 176.000 0.065 0.000 1.321 375 Q CA -0.092 55.742 55.803 0.052 0.000 1.050 375 Q CB 1.226 29.988 28.738 0.040 0.000 1.498 375 Q HN 0.461 nan 8.270 nan 0.000 0.503 376 S N -1.335 114.411 115.700 0.076 0.000 2.597 376 S HA 0.252 4.724 4.470 0.003 0.000 0.274 376 S C 0.297 174.974 174.600 0.128 0.000 1.132 376 S CA -0.226 58.025 58.200 0.085 0.000 0.835 376 S CB 0.577 63.823 63.200 0.077 0.000 1.092 376 S HN 0.365 nan 8.310 nan 0.000 0.457 377 T N 0.057 114.683 114.554 0.120 0.000 3.107 377 T HA 0.274 4.626 4.350 0.003 0.000 0.249 377 T C 0.434 175.177 174.700 0.072 0.000 1.096 377 T CA 0.124 62.326 62.100 0.169 0.000 1.012 377 T CB -0.268 68.653 68.868 0.087 0.000 0.977 377 T HN 0.568 nan 8.240 nan 0.000 0.527 378 Q N 1.928 121.760 119.800 0.054 0.000 2.325 378 Q HA 0.447 4.789 4.340 0.003 0.000 0.256 378 Q C -1.095 174.946 176.000 0.068 0.000 1.142 378 Q CA -0.178 55.612 55.803 -0.022 0.000 0.902 378 Q CB -0.209 28.536 28.738 0.012 0.000 1.350 378 Q HN 0.731 nan 8.270 nan 0.000 0.449 379 F N -0.655 119.223 119.950 -0.119 0.000 2.703 379 F HA 0.522 5.051 4.527 0.003 0.000 0.308 379 F C -1.515 174.152 175.800 -0.222 0.000 1.126 379 F CA -1.448 56.457 58.000 -0.158 0.000 0.959 379 F CB 1.047 39.928 39.000 -0.199 0.000 1.297 379 F HN -0.038 nan 8.300 nan 0.000 0.441 380 K N 2.119 122.552 120.400 0.055 0.000 2.130 380 K HA 0.546 4.868 4.320 0.003 0.000 0.268 380 K C -1.037 175.624 176.600 0.101 0.000 0.983 380 K CA -0.649 55.638 56.287 -0.001 0.000 0.893 380 K CB 1.318 33.850 32.500 0.052 0.000 1.066 380 K HN 0.470 nan 8.250 nan 0.000 0.450 381 F N 0.000 120.053 119.950 0.172 0.000 2.286 381 F HA 0.000 4.529 4.527 0.004 0.000 0.279 381 F CA 0.000 58.115 58.000 0.192 0.000 1.383 381 F CB 0.000 39.079 39.000 0.132 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574