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 1gr0_1_A DATA FIRST_RESID 14 DATA SEQUENCE TEVRVAIVGV GNCASSLVQG VEYYYNADDT STVPGLMHVR FGPYHVRDVK DATA SEQUENCE FVAAFDVDAK KVGFDLSDAI FASENNTIKI ADVAPTNVIV QRGPTLDGIG DATA SEQUENCE KYYADTIELS DAEPVDVVQA LKEAKVDVLV SYLPVGSEEA DKFYAQCAID DATA SEQUENCE AGVAFVNALP VFIASDPVWA KKFTDARVPI VGDDIKSQVG ATITHRVLAK DATA SEQUENCE LFEDRGVQLD RTMQLNVGGN MDFLNMLEXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXDVHIGP SDHVGWLDDR KWAYVRLEGR AFGDVPLNLE YKLEVWDSPN DATA SEQUENCE SAGVIIDAVR AAKIAKDRGI GGPVIPASAY LMKSPPEQLP DDIARAQLEE DATA SEQUENCE FIIG 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.855 174.700 0.259 0.000 1.109 14 T CA 0.000 62.211 62.100 0.184 0.000 1.349 14 T CB 0.000 68.925 68.868 0.095 0.000 0.612 15 E N 1.031 121.307 120.200 0.127 0.000 2.349 15 E HA 0.590 4.976 4.350 0.060 0.000 0.262 15 E C -0.866 175.693 176.600 -0.068 0.000 1.088 15 E CA -0.793 55.632 56.400 0.042 0.000 0.899 15 E CB 1.828 31.535 29.700 0.012 0.000 1.044 15 E HN 0.029 nan 8.360 nan 0.000 0.420 16 V N 3.243 123.053 119.914 -0.174 0.000 2.293 16 V HA 0.205 4.361 4.120 0.060 0.000 0.275 16 V C 0.001 175.982 176.094 -0.190 0.000 1.021 16 V CA -0.894 61.241 62.300 -0.274 0.000 0.815 16 V CB 0.656 32.236 31.823 -0.405 0.000 1.025 16 V HN 0.600 nan 8.190 nan 0.000 0.448 17 R N 3.802 124.230 120.500 -0.120 0.000 2.345 17 R HA 0.322 4.698 4.340 0.060 0.000 0.331 17 R C -0.637 175.622 176.300 -0.068 0.000 1.067 17 R CA -0.112 55.941 56.100 -0.078 0.000 0.962 17 R CB 0.624 30.909 30.300 -0.024 0.000 0.987 17 R HN 0.425 nan 8.270 nan 0.000 0.451 18 V N 2.132 121.994 119.914 -0.088 0.000 2.483 18 V HA 0.609 4.765 4.120 0.060 0.000 0.295 18 V C 0.244 176.403 176.094 0.108 0.000 1.035 18 V CA -0.895 61.397 62.300 -0.015 0.000 0.896 18 V CB 1.759 33.542 31.823 -0.067 0.000 0.986 18 V HN 0.842 nan 8.190 nan 0.000 0.447 19 A N 5.478 128.369 122.820 0.118 0.000 2.365 19 A HA 0.906 5.262 4.320 0.060 0.000 0.318 19 A C -0.867 176.793 177.584 0.127 0.000 1.091 19 A CA -0.585 51.538 52.037 0.144 0.000 0.763 19 A CB 0.970 20.095 19.000 0.207 0.000 1.248 19 A HN 0.753 nan 8.150 nan 0.000 0.442 20 I N 2.096 122.730 120.570 0.107 0.000 2.378 20 I HA 0.371 4.577 4.170 0.060 0.000 0.291 20 I C -0.790 175.382 176.117 0.092 0.000 0.992 20 I CA -0.892 60.444 61.300 0.060 0.000 1.154 20 I CB 2.034 40.071 38.000 0.062 0.000 1.315 20 I HN 0.281 nan 8.210 nan 0.000 0.448 21 V N 5.121 125.025 119.914 -0.017 0.000 2.328 21 V HA 0.670 4.826 4.120 0.060 0.000 0.278 21 V C 0.454 176.514 176.094 -0.058 0.000 1.021 21 V CA -0.425 61.813 62.300 -0.103 0.000 0.838 21 V CB 0.776 32.299 31.823 -0.501 0.000 0.999 21 V HN 1.073 nan 8.190 nan 0.000 0.447 22 G N 3.811 112.623 108.800 0.020 0.000 2.897 22 G HA2 -0.114 3.881 3.960 0.060 0.000 0.436 22 G HA3 -0.114 3.881 3.960 0.060 0.000 0.436 22 G C -0.572 174.375 174.900 0.078 0.000 1.079 22 G CA -0.505 44.624 45.100 0.049 0.000 1.090 22 G HN 0.755 nan 8.290 nan 0.000 0.480 23 V N 2.884 122.812 119.914 0.023 0.000 2.008 23 V HA 0.552 4.707 4.120 0.060 0.000 0.262 23 V C 1.503 177.557 176.094 -0.066 0.000 1.580 23 V CA 0.873 63.152 62.300 -0.035 0.000 1.515 23 V CB -0.119 31.674 31.823 -0.050 0.000 1.474 23 V HN 1.064 nan 8.190 nan 0.000 0.504 24 G N 1.283 110.029 108.800 -0.091 0.000 2.890 24 G HA2 0.193 4.188 3.960 0.060 0.000 0.189 24 G HA3 0.193 4.188 3.960 0.060 0.000 0.189 24 G C 0.802 175.602 174.900 -0.167 0.000 1.342 24 G CA -0.341 44.709 45.100 -0.084 0.000 1.026 24 G HN 0.338 nan 8.290 nan 0.000 0.579 25 N N -0.815 117.806 118.700 -0.132 0.000 2.120 25 N HA -0.124 4.652 4.740 0.060 0.000 0.188 25 N C 2.184 177.545 175.510 -0.248 0.000 1.024 25 N CA 1.138 54.105 53.050 -0.139 0.000 0.852 25 N CB -0.502 37.952 38.487 -0.055 0.000 1.003 25 N HN 0.344 nan 8.380 nan 0.000 0.424 26 C N 0.855 119.914 119.300 -0.402 0.000 2.429 26 C HA 0.021 4.517 4.460 0.060 0.000 0.277 26 C C 2.887 177.431 174.990 -0.744 0.000 1.262 26 C CA 0.582 59.215 59.018 -0.642 0.000 1.733 26 C CB -1.208 25.887 27.740 -1.076 0.000 2.010 26 C HN 0.477 nan 8.230 nan 0.000 0.483 27 A N -0.304 122.061 122.820 -0.759 0.000 1.902 27 A HA -0.190 4.166 4.320 0.060 0.000 0.217 27 A C 2.321 179.705 177.584 -0.333 0.000 1.181 27 A CA 2.207 54.017 52.037 -0.379 0.000 0.623 27 A CB -0.942 17.940 19.000 -0.196 0.000 0.818 27 A HN 0.521 nan 8.150 nan 0.000 0.443 28 S N -0.422 115.074 115.700 -0.339 0.000 2.356 28 S HA -0.129 4.377 4.470 0.060 0.000 0.223 28 S C 2.240 176.683 174.600 -0.262 0.000 1.032 28 S CA 1.895 59.877 58.200 -0.364 0.000 1.005 28 S CB -0.394 62.593 63.200 -0.354 0.000 0.867 28 S HN 0.580 nan 8.310 nan 0.000 0.449 29 S N 1.382 116.963 115.700 -0.199 0.000 2.382 29 S HA -0.042 4.464 4.470 0.060 0.000 0.228 29 S C 1.687 176.247 174.600 -0.066 0.000 1.027 29 S CA 1.188 59.317 58.200 -0.119 0.000 0.991 29 S CB -0.505 62.638 63.200 -0.095 0.000 0.823 29 S HN 0.492 nan 8.310 nan 0.000 0.469 30 L N 1.876 123.053 121.223 -0.077 0.000 2.005 30 L HA -0.007 4.369 4.340 0.060 0.000 0.207 30 L C 2.190 179.085 176.870 0.042 0.000 1.072 30 L CA 1.658 56.523 54.840 0.041 0.000 0.744 30 L CB -0.801 41.321 42.059 0.105 0.000 0.895 30 L HN 0.118 nan 8.230 nan 0.000 0.433 31 V N -0.243 119.531 119.914 -0.234 0.000 2.343 31 V HA -0.320 3.836 4.120 0.060 0.000 0.247 31 V C 2.602 178.702 176.094 0.010 0.000 1.051 31 V CA 2.100 64.219 62.300 -0.302 0.000 1.036 31 V CB -0.746 30.741 31.823 -0.560 0.000 0.654 31 V HN 0.566 nan 8.190 nan 0.000 0.451 32 Q N -0.085 119.694 119.800 -0.034 0.000 2.124 32 Q HA -0.123 4.253 4.340 0.060 0.000 0.202 32 Q C 2.402 178.475 176.000 0.122 0.000 0.977 32 Q CA 1.562 57.395 55.803 0.049 0.000 0.850 32 Q CB -0.521 28.225 28.738 0.012 0.000 0.901 32 Q HN 0.734 nan 8.270 nan 0.000 0.429 33 G N 0.286 109.159 108.800 0.122 0.000 2.418 33 G HA2 -0.231 3.765 3.960 0.060 0.000 0.217 33 G HA3 -0.231 3.765 3.960 0.060 0.000 0.217 33 G C 1.498 176.600 174.900 0.337 0.000 1.158 33 G CA 0.891 46.117 45.100 0.210 0.000 0.771 33 G HN 0.214 nan 8.290 nan 0.000 0.545 34 V N 0.584 120.704 119.914 0.343 0.000 2.343 34 V HA -0.130 4.026 4.120 0.060 0.000 0.247 34 V C 2.835 179.171 176.094 0.403 0.000 1.051 34 V CA 1.937 64.468 62.300 0.385 0.000 1.036 34 V CB -0.279 31.800 31.823 0.427 0.000 0.654 34 V HN 0.280 nan 8.190 nan 0.000 0.451 35 E N -0.659 119.736 120.200 0.326 0.000 2.051 35 E HA -0.234 4.152 4.350 0.060 0.000 0.192 35 E C 2.062 178.785 176.600 0.205 0.000 0.991 35 E CA 1.562 58.106 56.400 0.241 0.000 0.799 35 E CB -0.409 29.381 29.700 0.150 0.000 0.748 35 E HN 0.738 nan 8.360 nan 0.000 0.449 36 Y N -0.110 120.201 120.300 0.019 0.000 2.165 36 Y HA -0.258 4.328 4.550 0.061 0.000 0.286 36 Y C 1.232 176.993 175.900 -0.232 0.000 1.155 36 Y CA 1.606 59.595 58.100 -0.185 0.000 1.164 36 Y CB -0.107 38.116 38.460 -0.395 0.000 0.978 36 Y HN 0.042 nan 8.280 nan 0.000 0.513 37 Y N -1.986 118.478 120.300 0.274 0.000 2.607 37 Y HA 0.076 4.661 4.550 0.058 0.000 0.266 37 Y C 1.337 177.384 175.900 0.245 0.000 1.178 37 Y CA -0.841 57.379 58.100 0.201 0.000 1.226 37 Y CB -0.970 37.615 38.460 0.208 0.000 1.144 37 Y HN 0.174 nan 8.280 nan 0.000 0.528 38 Y N 1.241 121.676 120.300 0.225 0.000 2.256 38 Y HA -0.242 4.343 4.550 0.059 0.000 0.288 38 Y C 1.181 177.184 175.900 0.172 0.000 1.155 38 Y CA 1.705 59.923 58.100 0.198 0.000 1.203 38 Y CB 0.126 38.649 38.460 0.105 0.000 0.980 38 Y HN 0.089 nan 8.280 nan 0.000 0.530 39 N N 0.195 119.069 118.700 0.291 0.000 2.275 39 N HA 0.230 5.006 4.740 0.060 0.000 0.236 39 N C -0.274 175.350 175.510 0.191 0.000 1.154 39 N CA 0.495 53.651 53.050 0.177 0.000 0.866 39 N CB 0.265 38.835 38.487 0.138 0.000 1.093 39 N HN 0.161 nan 8.380 nan 0.000 0.515 40 A N 0.928 123.934 122.820 0.309 0.000 2.445 40 A HA 0.089 4.444 4.320 0.060 0.000 0.242 40 A C 0.148 177.887 177.584 0.259 0.000 1.075 40 A CA -0.166 52.032 52.037 0.268 0.000 0.777 40 A CB 0.162 19.321 19.000 0.265 0.000 1.013 40 A HN 0.244 nan 8.150 nan 0.000 0.493 41 D N 1.009 121.505 120.400 0.160 0.000 2.348 41 D HA 0.148 4.823 4.640 0.060 0.000 0.253 41 D C 0.764 177.128 176.300 0.106 0.000 1.161 41 D CA 0.024 54.100 54.000 0.127 0.000 0.876 41 D CB 0.815 41.664 40.800 0.082 0.000 1.160 41 D HN 0.499 nan 8.370 nan 0.000 0.459 42 D N 1.707 122.179 120.400 0.118 0.000 2.378 42 D HA -0.146 4.530 4.640 0.060 0.000 0.227 42 D C 1.109 177.434 176.300 0.042 0.000 1.012 42 D CA 0.740 54.778 54.000 0.064 0.000 0.905 42 D CB -0.478 40.378 40.800 0.093 0.000 0.895 42 D HN 0.415 nan 8.370 nan 0.000 0.532 43 T N -3.056 111.524 114.554 0.044 0.000 3.069 43 T HA 0.160 4.546 4.350 0.060 0.000 0.252 43 T C 0.855 175.576 174.700 0.034 0.000 1.053 43 T CA -0.110 62.010 62.100 0.033 0.000 0.964 43 T CB -0.121 68.762 68.868 0.026 0.000 1.005 43 T HN 0.155 nan 8.240 nan 0.000 0.532 44 S N 0.602 116.324 115.700 0.037 0.000 2.722 44 S HA 0.668 5.174 4.470 0.060 0.000 0.292 44 S C -0.384 174.227 174.600 0.020 0.000 1.135 44 S CA -0.620 57.600 58.200 0.033 0.000 1.003 44 S CB 1.489 64.716 63.200 0.045 0.000 1.067 44 S HN 0.169 nan 8.310 nan 0.000 0.546 45 T N 1.267 115.829 114.554 0.013 0.000 2.823 45 T HA 0.604 4.989 4.350 0.060 0.000 0.279 45 T C -0.878 173.811 174.700 -0.018 0.000 0.998 45 T CA -0.489 61.606 62.100 -0.009 0.000 0.994 45 T CB 1.279 70.144 68.868 -0.006 0.000 0.960 45 T HN 0.545 nan 8.240 nan 0.000 0.448 46 V N 5.501 125.370 119.914 -0.075 0.000 2.555 46 V HA 0.403 4.558 4.120 0.060 0.000 0.302 46 V C -2.204 173.834 176.094 -0.093 0.000 1.038 46 V CA -2.271 59.953 62.300 -0.126 0.000 0.887 46 V CB 1.806 33.377 31.823 -0.419 0.000 0.991 46 V HN 0.717 nan 8.190 nan 0.000 0.434 47 P HA 0.252 nan 4.420 nan 0.000 0.265 47 P C 0.881 178.176 177.300 -0.008 0.000 1.193 47 P CA 1.244 64.353 63.100 0.014 0.000 0.765 47 P CB 0.599 32.339 31.700 0.067 0.000 0.823 48 G N 1.794 110.595 108.800 0.001 0.000 2.179 48 G HA2 -0.224 3.771 3.960 0.060 0.000 0.260 48 G HA3 -0.224 3.771 3.960 0.060 0.000 0.260 48 G C -0.199 174.696 174.900 -0.009 0.000 0.977 48 G CA -0.268 44.835 45.100 0.005 0.000 0.641 48 G HN 0.476 nan 8.290 nan 0.000 0.533 49 L N 0.049 121.247 121.223 -0.041 0.000 2.362 49 L HA 0.518 4.894 4.340 0.060 0.000 0.275 49 L C 1.717 178.574 176.870 -0.021 0.000 0.998 49 L CA -1.035 53.788 54.840 -0.028 0.000 0.820 49 L CB 1.642 43.641 42.059 -0.100 0.000 1.270 49 L HN 0.061 nan 8.230 nan 0.000 0.415 50 M N 1.625 121.248 119.600 0.039 0.000 2.175 50 M HA -0.014 4.501 4.480 0.060 0.000 0.264 50 M C -0.100 175.921 176.300 -0.464 0.000 1.063 50 M CA 1.421 56.636 55.300 -0.141 0.000 1.119 50 M CB 0.006 32.622 32.600 0.028 0.000 1.377 50 M HN 0.479 nan 8.290 nan 0.000 0.415 51 H N -1.726 117.430 119.070 0.144 0.000 3.029 51 H HA 0.182 4.774 4.556 0.060 0.000 0.358 51 H C 0.432 175.774 175.328 0.023 0.000 1.129 51 H CA -0.629 55.455 56.048 0.059 0.000 1.230 51 H CB 1.753 31.534 29.762 0.030 0.000 1.827 51 H HN -0.249 nan 8.280 nan 0.000 0.530 52 V N 2.055 121.997 119.914 0.046 0.000 2.407 52 V HA -0.138 4.018 4.120 0.060 0.000 0.248 52 V C 1.252 177.241 176.094 -0.176 0.000 1.055 52 V CA 1.667 63.886 62.300 -0.134 0.000 1.049 52 V CB -0.233 31.491 31.823 -0.165 0.000 0.662 52 V HN 0.465 nan 8.190 nan 0.000 0.455 53 R N -0.343 120.142 120.500 -0.026 0.000 2.310 53 R HA 0.261 4.637 4.340 0.060 0.000 0.316 53 R C -1.339 175.015 176.300 0.091 0.000 1.004 53 R CA -0.629 55.480 56.100 0.014 0.000 0.900 53 R CB 0.539 30.841 30.300 0.003 0.000 1.152 53 R HN 0.248 nan 8.270 nan 0.000 0.513 54 F N 5.593 125.566 119.950 0.039 0.000 2.405 54 F HA 0.298 4.861 4.527 0.059 0.000 0.358 54 F C 1.039 176.846 175.800 0.012 0.000 1.151 54 F CA 1.452 59.497 58.000 0.075 0.000 1.161 54 F CB 0.731 39.831 39.000 0.167 0.000 1.245 54 F HN 0.923 nan 8.300 nan 0.000 0.545 55 G N 6.395 115.087 108.800 -0.180 0.000 2.561 55 G HA2 -0.336 3.660 3.960 0.060 0.000 0.289 55 G HA3 -0.336 3.660 3.960 0.060 0.000 0.289 55 G C -1.845 172.930 174.900 -0.208 0.000 1.169 55 G CA 0.049 45.038 45.100 -0.185 0.000 0.980 55 G HN 0.482 nan 8.290 nan 0.000 0.550 56 P HA 0.258 nan 4.420 nan 0.000 0.245 56 P C -0.126 176.925 177.300 -0.414 0.000 1.203 56 P CA 0.500 63.325 63.100 -0.458 0.000 0.792 56 P CB 0.139 31.444 31.700 -0.657 0.000 0.997 57 Y N 0.077 120.424 120.300 0.077 0.000 2.452 57 Y HA 0.283 4.869 4.550 0.059 0.000 0.348 57 Y C 1.084 177.047 175.900 0.104 0.000 0.985 57 Y CA -1.032 57.122 58.100 0.091 0.000 1.214 57 Y CB -0.731 37.782 38.460 0.089 0.000 1.136 57 Y HN 0.022 nan 8.280 nan 0.000 0.523 58 H N 1.190 120.343 119.070 0.139 0.000 2.547 58 H HA 0.171 4.763 4.556 0.060 0.000 0.362 58 H C 0.950 176.315 175.328 0.061 0.000 1.181 58 H CA -0.196 55.893 56.048 0.068 0.000 1.376 58 H CB 1.142 30.897 29.762 -0.011 0.000 1.488 58 H HN 0.536 nan 8.280 nan 0.000 0.583 59 V N 4.104 123.971 119.914 -0.079 0.000 2.324 59 V HA -0.357 3.799 4.120 0.060 0.000 0.250 59 V C 2.541 178.730 176.094 0.157 0.000 1.060 59 V CA 2.506 64.852 62.300 0.076 0.000 1.042 59 V CB -0.762 31.107 31.823 0.077 0.000 0.650 59 V HN 0.847 nan 8.190 nan 0.000 0.450 60 R N 0.482 121.134 120.500 0.254 0.000 2.193 60 R HA -0.163 4.212 4.340 0.060 0.000 0.229 60 R C 1.490 177.725 176.300 -0.108 0.000 1.110 60 R CA 1.940 57.900 56.100 -0.233 0.000 0.988 60 R CB -0.628 29.114 30.300 -0.929 0.000 0.871 60 R HN 0.422 nan 8.270 nan 0.000 0.458 61 D N 0.839 121.251 120.400 0.020 0.000 2.348 61 D HA -0.005 4.671 4.640 0.060 0.000 0.216 61 D C -0.003 176.270 176.300 -0.045 0.000 0.970 61 D CA 0.553 54.574 54.000 0.035 0.000 0.889 61 D CB 0.218 41.126 40.800 0.181 0.000 0.912 61 D HN 0.054 nan 8.370 nan 0.000 0.524 62 V N 2.989 122.852 119.914 -0.086 0.000 2.415 62 V HA 0.026 4.182 4.120 0.060 0.000 0.267 62 V C 0.405 176.272 176.094 -0.378 0.000 1.042 62 V CA 0.035 62.187 62.300 -0.247 0.000 1.000 62 V CB 0.622 32.299 31.823 -0.243 0.000 1.015 62 V HN -0.106 nan 8.190 nan 0.000 0.478 63 K N 5.282 125.450 120.400 -0.386 0.000 2.323 63 K HA 0.507 4.863 4.320 0.060 0.000 0.259 63 K C -0.911 175.430 176.600 -0.432 0.000 0.947 63 K CA -0.537 55.553 56.287 -0.328 0.000 0.819 63 K CB 1.794 34.230 32.500 -0.108 0.000 1.109 63 K HN 0.341 nan 8.250 nan 0.000 0.429 64 F N 1.776 121.746 119.950 0.035 0.000 2.421 64 F HA 0.061 4.624 4.527 0.060 0.000 0.358 64 F C 1.554 177.357 175.800 0.004 0.000 1.115 64 F CA -0.663 57.345 58.000 0.013 0.000 1.160 64 F CB 0.674 39.681 39.000 0.011 0.000 1.123 64 F HN 0.324 nan 8.300 nan 0.000 0.508 65 V N 0.356 120.342 119.914 0.120 0.000 3.605 65 V HA 0.796 4.951 4.120 0.060 0.000 0.284 65 V C 0.401 176.514 176.094 0.033 0.000 1.386 65 V CA 0.423 62.762 62.300 0.065 0.000 1.053 65 V CB -0.254 31.592 31.823 0.037 0.000 0.857 65 V HN 0.740 nan 8.190 nan 0.000 0.436 66 A N -0.383 122.449 122.820 0.021 0.000 2.597 66 A HA 0.972 5.328 4.320 0.060 0.000 0.292 66 A C -0.817 176.656 177.584 -0.185 0.000 1.057 66 A CA -0.045 51.922 52.037 -0.117 0.000 0.674 66 A CB 1.197 20.130 19.000 -0.112 0.000 1.278 66 A HN 1.825 nan 8.150 nan 0.000 0.416 67 A N 0.068 122.616 122.820 -0.453 0.000 2.604 67 A HA 0.866 5.221 4.320 0.060 0.000 0.295 67 A C -1.766 175.423 177.584 -0.658 0.000 1.067 67 A CA -0.456 51.362 52.037 -0.366 0.000 0.683 67 A CB 0.838 19.747 19.000 -0.153 0.000 1.281 67 A HN 1.328 nan 8.150 nan 0.000 0.407 68 F N 0.850 120.832 119.950 0.054 0.000 2.556 68 F HA 0.708 5.271 4.527 0.059 0.000 0.314 68 F C 0.101 175.933 175.800 0.055 0.000 1.106 68 F CA -0.262 57.791 58.000 0.088 0.000 0.911 68 F CB 2.496 41.596 39.000 0.167 0.000 1.190 68 F HN 0.693 nan 8.300 nan 0.000 0.448 69 D N 0.060 120.606 120.400 0.243 0.000 2.759 69 D HA 0.506 5.182 4.640 0.060 0.000 0.321 69 D C -0.486 175.899 176.300 0.142 0.000 1.267 69 D CA -0.209 53.879 54.000 0.147 0.000 0.933 69 D CB 2.616 43.469 40.800 0.089 0.000 1.431 69 D HN 0.424 nan 8.370 nan 0.000 0.504 70 V N -2.010 117.953 119.914 0.082 0.000 3.411 70 V HA 0.320 4.476 4.120 0.060 0.000 0.287 70 V C 0.127 176.256 176.094 0.058 0.000 1.543 70 V CA -0.242 62.097 62.300 0.066 0.000 1.028 70 V CB 0.812 32.653 31.823 0.029 0.000 0.840 70 V HN 0.328 nan 8.190 nan 0.000 0.435 71 D N 1.618 122.056 120.400 0.063 0.000 2.351 71 D HA 0.498 5.174 4.640 0.060 0.000 0.251 71 D C 1.355 177.723 176.300 0.114 0.000 1.137 71 D CA 0.789 54.837 54.000 0.080 0.000 0.879 71 D CB 2.170 43.019 40.800 0.081 0.000 1.181 71 D HN 0.272 nan 8.370 nan 0.000 0.448 72 A N 4.671 127.559 122.820 0.114 0.000 2.076 72 A HA -0.172 4.183 4.320 0.060 0.000 0.220 72 A C 1.709 179.441 177.584 0.247 0.000 1.160 72 A CA 1.253 53.379 52.037 0.149 0.000 0.653 72 A CB -0.164 18.904 19.000 0.115 0.000 0.801 72 A HN 0.643 nan 8.150 nan 0.000 0.455 73 K N -0.984 119.516 120.400 0.165 0.000 2.404 73 K HA 0.105 4.461 4.320 0.060 0.000 0.194 73 K C 1.096 177.650 176.600 -0.077 0.000 1.023 73 K CA 0.484 56.806 56.287 0.058 0.000 1.094 73 K CB 0.227 32.687 32.500 -0.066 0.000 0.841 73 K HN 0.432 nan 8.250 nan 0.000 0.523 74 K N -0.069 120.449 120.400 0.198 0.000 2.412 74 K HA 0.130 4.486 4.320 0.060 0.000 0.201 74 K C 0.229 177.059 176.600 0.383 0.000 1.275 74 K CA -0.078 56.337 56.287 0.214 0.000 0.910 74 K CB 0.695 33.245 32.500 0.083 0.000 1.346 74 K HN -0.189 nan 8.250 nan 0.000 0.490 75 V N 1.825 121.896 119.914 0.262 0.000 2.617 75 V HA 0.063 4.218 4.120 0.060 0.000 0.304 75 V C 1.292 177.440 176.094 0.091 0.000 1.040 75 V CA 1.629 64.025 62.300 0.160 0.000 1.149 75 V CB 0.302 32.194 31.823 0.116 0.000 0.914 75 V HN 0.840 nan 8.190 nan 0.000 0.487 76 G N 4.286 113.084 108.800 -0.003 0.000 2.217 76 G HA2 -0.246 3.749 3.960 0.060 0.000 0.246 76 G HA3 -0.246 3.749 3.960 0.060 0.000 0.246 76 G C -0.103 174.628 174.900 -0.280 0.000 0.990 76 G CA -0.086 44.910 45.100 -0.174 0.000 0.627 76 G HN 0.514 nan 8.290 nan 0.000 0.522 77 F N 1.571 121.522 119.950 0.002 0.000 2.399 77 F HA 0.539 5.102 4.527 0.060 0.000 0.328 77 F C 0.731 176.525 175.800 -0.010 0.000 1.084 77 F CA -0.864 57.137 58.000 0.002 0.000 1.053 77 F CB 0.891 39.895 39.000 0.007 0.000 1.209 77 F HN -0.006 nan 8.300 nan 0.000 0.502 78 D N 2.037 122.554 120.400 0.196 0.000 2.443 78 D HA -0.041 4.634 4.640 0.060 0.000 0.239 78 D C 1.280 177.628 176.300 0.079 0.000 1.136 78 D CA 0.175 54.236 54.000 0.101 0.000 0.879 78 D CB 0.991 41.845 40.800 0.089 0.000 1.195 78 D HN 0.604 nan 8.370 nan 0.000 0.443 79 L N 3.268 124.505 121.223 0.023 0.000 2.043 79 L HA -0.285 4.091 4.340 0.060 0.000 0.212 79 L C 2.435 179.264 176.870 -0.068 0.000 1.075 79 L CA 1.908 56.726 54.840 -0.037 0.000 0.752 79 L CB -0.438 41.586 42.059 -0.059 0.000 0.891 79 L HN 0.540 nan 8.230 nan 0.000 0.432 80 S N -1.511 114.179 115.700 -0.017 0.000 2.419 80 S HA -0.197 4.309 4.470 0.060 0.000 0.235 80 S C 1.429 176.064 174.600 0.058 0.000 1.019 80 S CA 1.416 59.618 58.200 0.004 0.000 0.982 80 S CB -0.294 62.943 63.200 0.062 0.000 0.789 80 S HN 0.502 nan 8.310 nan 0.000 0.490 81 D N 1.625 122.063 120.400 0.064 0.000 2.259 81 D HA 0.282 4.958 4.640 0.060 0.000 0.216 81 D C 2.348 178.636 176.300 -0.019 0.000 0.961 81 D CA 1.056 55.105 54.000 0.082 0.000 0.878 81 D CB -0.572 40.279 40.800 0.085 0.000 1.009 81 D HN 0.501 nan 8.370 nan 0.000 0.490 82 A N 1.957 124.751 122.820 -0.045 0.000 1.986 82 A HA -0.173 4.183 4.320 0.060 0.000 0.220 82 A C 2.298 179.787 177.584 -0.158 0.000 1.171 82 A CA 1.244 53.227 52.037 -0.089 0.000 0.640 82 A CB -1.044 17.945 19.000 -0.019 0.000 0.811 82 A HN 0.441 nan 8.150 nan 0.000 0.451 83 I N -5.445 114.958 120.570 -0.279 0.000 2.756 83 I HA -0.025 4.181 4.170 0.060 0.000 0.262 83 I C 1.080 176.875 176.117 -0.537 0.000 1.225 83 I CA 1.214 62.230 61.300 -0.473 0.000 1.472 83 I CB -0.273 37.292 38.000 -0.725 0.000 1.094 83 I HN 0.120 nan 8.210 nan 0.000 0.454 84 F N 1.777 121.675 119.950 -0.085 0.000 2.654 84 F HA 0.595 5.157 4.527 0.058 0.000 0.303 84 F C 1.141 176.886 175.800 -0.092 0.000 1.099 84 F CA -0.709 57.243 58.000 -0.080 0.000 1.270 84 F CB -0.171 38.786 39.000 -0.073 0.000 1.024 84 F HN 0.014 nan 8.300 nan 0.000 0.548 85 A N -0.989 121.833 122.820 0.003 0.000 2.261 85 A HA 0.715 5.071 4.320 0.060 0.000 0.323 85 A C 1.125 178.687 177.584 -0.038 0.000 1.107 85 A CA 0.459 52.456 52.037 -0.067 0.000 0.883 85 A CB 0.769 19.647 19.000 -0.204 0.000 1.251 85 A HN 0.150 nan 8.150 nan 0.000 0.502 86 S N -1.231 114.441 115.700 -0.047 0.000 4.054 86 S HA -0.208 4.298 4.470 0.060 0.000 0.618 86 S C 1.064 175.671 174.600 0.012 0.000 2.026 86 S CA 1.491 59.687 58.200 -0.006 0.000 4.205 86 S CB -1.255 61.959 63.200 0.024 0.000 0.233 86 S HN 0.846 nan 8.310 nan 0.000 0.612 87 E N 1.885 122.101 120.200 0.027 0.000 2.489 87 E HA 0.203 4.588 4.350 0.060 0.000 0.193 87 E C 0.193 176.809 176.600 0.027 0.000 1.057 87 E CA -0.037 56.373 56.400 0.017 0.000 0.866 87 E CB -0.628 29.063 29.700 -0.015 0.000 0.916 87 E HN 0.438 nan 8.360 nan 0.000 0.500 88 N N 2.419 121.137 118.700 0.029 0.000 2.412 88 N HA -0.072 4.703 4.740 0.060 0.000 0.254 88 N C 0.509 176.055 175.510 0.061 0.000 1.232 88 N CA 0.522 53.589 53.050 0.027 0.000 0.880 88 N CB 0.056 38.539 38.487 -0.006 0.000 1.076 88 N HN 0.307 nan 8.380 nan 0.000 0.458 89 N N -1.805 116.940 118.700 0.074 0.000 2.330 89 N HA -0.012 4.764 4.740 0.060 0.000 0.249 89 N C -0.505 175.107 175.510 0.170 0.000 1.413 89 N CA -0.439 52.677 53.050 0.109 0.000 0.817 89 N CB 0.264 38.801 38.487 0.084 0.000 1.362 89 N HN 0.280 nan 8.380 nan 0.000 0.499 90 T N 0.799 115.437 114.554 0.140 0.000 2.788 90 T HA 0.281 4.667 4.350 0.060 0.000 0.287 90 T C 0.348 175.035 174.700 -0.022 0.000 1.007 90 T CA -0.521 61.679 62.100 0.168 0.000 1.005 90 T CB 0.779 69.692 68.868 0.074 0.000 1.012 90 T HN 0.298 nan 8.240 nan 0.000 0.530 91 I N 2.401 122.698 120.570 -0.454 0.000 2.710 91 I HA 0.187 4.393 4.170 0.060 0.000 0.286 91 I C 0.444 176.347 176.117 -0.357 0.000 1.181 91 I CA -0.053 60.767 61.300 -0.800 0.000 1.430 91 I CB 0.314 37.297 38.000 -1.696 0.000 1.367 91 I HN 0.563 nan 8.210 nan 0.000 0.577 92 K N 8.144 128.404 120.400 -0.233 0.000 2.262 92 K HA 0.256 4.612 4.320 0.060 0.000 0.282 92 K C 0.693 177.211 176.600 -0.137 0.000 1.066 92 K CA -0.430 55.800 56.287 -0.095 0.000 0.901 92 K CB 0.655 33.092 32.500 -0.106 0.000 1.089 92 K HN 0.732 nan 8.250 nan 0.000 0.476 93 I N 0.632 121.132 120.570 -0.116 0.000 4.035 93 I HA 0.385 4.590 4.170 0.060 0.000 0.321 93 I C 0.134 176.283 176.117 0.053 0.000 1.289 93 I CA -0.408 60.809 61.300 -0.138 0.000 1.236 93 I CB 0.832 38.599 38.000 -0.387 0.000 1.076 93 I HN 0.370 nan 8.210 nan 0.000 0.418 94 A N 0.795 123.664 122.820 0.083 0.000 2.589 94 A HA 0.472 4.828 4.320 0.060 0.000 0.296 94 A C -1.539 176.111 177.584 0.111 0.000 1.062 94 A CA -0.668 51.445 52.037 0.125 0.000 0.686 94 A CB 1.001 20.116 19.000 0.190 0.000 1.282 94 A HN 0.124 nan 8.150 nan 0.000 0.404 95 D N 0.816 121.254 120.400 0.063 0.000 2.382 95 D HA 0.402 5.078 4.640 0.060 0.000 0.245 95 D C -0.456 175.901 176.300 0.095 0.000 1.120 95 D CA 0.477 54.509 54.000 0.053 0.000 0.890 95 D CB 1.642 42.444 40.800 0.004 0.000 1.201 95 D HN 0.199 nan 8.370 nan 0.000 0.433 96 V N 2.009 122.012 119.914 0.149 0.000 2.376 96 V HA 0.429 4.585 4.120 0.060 0.000 0.287 96 V C 0.499 176.648 176.094 0.093 0.000 1.015 96 V CA -0.948 61.426 62.300 0.124 0.000 0.834 96 V CB 1.269 33.177 31.823 0.143 0.000 1.001 96 V HN 0.669 nan 8.190 nan 0.000 0.428 97 A N 6.969 129.817 122.820 0.046 0.000 2.406 97 A HA 0.646 5.001 4.320 0.060 0.000 0.243 97 A C -2.292 175.319 177.584 0.043 0.000 1.082 97 A CA -1.103 50.953 52.037 0.033 0.000 0.786 97 A CB -0.276 18.726 19.000 0.003 0.000 1.029 97 A HN 0.671 nan 8.150 nan 0.000 0.495 98 P HA 0.007 nan 4.420 nan 0.000 0.263 98 P C 0.871 178.197 177.300 0.043 0.000 1.175 98 P CA 1.010 64.137 63.100 0.045 0.000 0.761 98 P CB 0.533 32.256 31.700 0.039 0.000 0.794 99 T N -1.613 112.970 114.554 0.049 0.000 3.014 99 T HA 0.032 4.418 4.350 0.060 0.000 0.250 99 T C 0.798 175.527 174.700 0.048 0.000 1.060 99 T CA 0.016 62.151 62.100 0.058 0.000 1.040 99 T CB -0.502 68.412 68.868 0.076 0.000 0.971 99 T HN 0.389 nan 8.240 nan 0.000 0.497 100 N N 0.049 118.772 118.700 0.039 0.000 2.878 100 N HA -0.118 4.658 4.740 0.060 0.000 0.247 100 N C -0.639 174.885 175.510 0.024 0.000 1.021 100 N CA 0.671 53.739 53.050 0.029 0.000 0.873 100 N CB -1.741 36.762 38.487 0.027 0.000 1.128 100 N HN 0.433 nan 8.380 nan 0.000 0.571 101 V N 2.646 122.576 119.914 0.027 0.000 2.364 101 V HA 0.320 4.475 4.120 0.060 0.000 0.272 101 V C 0.572 176.664 176.094 -0.004 0.000 1.036 101 V CA -0.494 61.813 62.300 0.010 0.000 0.880 101 V CB 1.425 33.262 31.823 0.023 0.000 0.991 101 V HN 0.022 nan 8.190 nan 0.000 0.460 102 I N 5.706 126.265 120.570 -0.019 0.000 2.342 102 I HA 0.247 4.452 4.170 0.060 0.000 0.291 102 I C 0.372 176.458 176.117 -0.051 0.000 1.010 102 I CA -0.453 60.835 61.300 -0.020 0.000 1.308 102 I CB 1.472 39.457 38.000 -0.025 0.000 1.400 102 I HN 0.213 nan 8.210 nan 0.000 0.488 103 V N 7.614 127.513 119.914 -0.024 0.000 2.493 103 V HA -0.006 4.150 4.120 0.060 0.000 0.292 103 V C 0.700 176.775 176.094 -0.032 0.000 1.016 103 V CA -0.170 62.102 62.300 -0.047 0.000 1.097 103 V CB -0.132 31.708 31.823 0.029 0.000 0.947 103 V HN 0.718 nan 8.190 nan 0.000 0.479 104 Q N 3.072 122.818 119.800 -0.090 0.000 2.221 104 Q HA 0.503 4.878 4.340 0.060 0.000 0.242 104 Q C -0.045 176.077 176.000 0.203 0.000 0.940 104 Q CA -1.037 54.794 55.803 0.046 0.000 0.896 104 Q CB 1.369 30.140 28.738 0.056 0.000 1.226 104 Q HN 0.554 nan 8.270 nan 0.000 0.463 105 R N 0.428 121.053 120.500 0.209 0.000 2.242 105 R HA 0.306 4.682 4.340 0.060 0.000 0.334 105 R C -0.463 176.001 176.300 0.274 0.000 1.071 105 R CA 0.220 56.443 56.100 0.204 0.000 0.922 105 R CB 0.129 30.502 30.300 0.122 0.000 1.023 105 R HN 0.705 nan 8.270 nan 0.000 0.458 106 G N 4.206 113.192 108.800 0.310 0.000 2.488 106 G HA2 0.483 4.479 3.960 0.060 0.000 0.318 106 G HA3 0.483 4.479 3.960 0.060 0.000 0.318 106 G C -2.543 172.430 174.900 0.121 0.000 1.188 106 G CA -1.753 43.519 45.100 0.286 0.000 0.944 106 G HN 0.507 nan 8.290 nan 0.000 0.495 107 P HA 0.221 nan 4.420 nan 0.000 0.276 107 P C 0.828 178.074 177.300 -0.090 0.000 1.235 107 P CA -0.186 62.806 63.100 -0.179 0.000 0.772 107 P CB 1.274 32.647 31.700 -0.544 0.000 0.871 108 T N 2.885 117.402 114.554 -0.062 0.000 2.737 108 T HA -0.085 4.301 4.350 0.060 0.000 0.265 108 T C 1.148 175.819 174.700 -0.049 0.000 1.038 108 T CA 0.516 62.598 62.100 -0.029 0.000 1.144 108 T CB -0.417 68.432 68.868 -0.031 0.000 0.866 108 T HN 0.207 nan 8.240 nan 0.000 0.434 109 L N 0.995 122.158 121.223 -0.101 0.000 6.032 109 L HA -0.252 4.124 4.340 0.060 0.000 0.053 109 L C 0.922 177.761 176.870 -0.051 0.000 2.286 109 L CA 2.342 57.123 54.840 -0.098 0.000 1.682 109 L CB -1.816 40.170 42.059 -0.120 0.000 2.737 109 L HN 0.561 nan 8.230 nan 0.000 0.986 110 D N -0.190 120.191 120.400 -0.031 0.000 2.491 110 D HA 0.286 4.962 4.640 0.060 0.000 0.228 110 D C 1.380 177.666 176.300 -0.023 0.000 1.183 110 D CA 0.664 54.649 54.000 -0.024 0.000 0.827 110 D CB -0.292 40.495 40.800 -0.021 0.000 0.989 110 D HN 0.638 nan 8.370 nan 0.000 0.494 111 G N 0.107 108.892 108.800 -0.025 0.000 2.813 111 G HA2 0.109 4.105 3.960 0.060 0.000 0.209 111 G HA3 0.109 4.105 3.960 0.060 0.000 0.209 111 G C 0.442 175.271 174.900 -0.120 0.000 1.150 111 G CA -0.009 45.061 45.100 -0.049 0.000 0.785 111 G HN 0.273 nan 8.290 nan 0.000 0.535 112 I N 1.829 122.345 120.570 -0.089 0.000 2.437 112 I HA 0.337 4.543 4.170 0.060 0.000 0.279 112 I C 0.899 177.026 176.117 0.017 0.000 1.028 112 I CA -1.080 60.169 61.300 -0.086 0.000 1.142 112 I CB 0.602 38.552 38.000 -0.083 0.000 1.266 112 I HN -0.015 nan 8.210 nan 0.000 0.461 113 G N 5.046 113.887 108.800 0.069 0.000 2.588 113 G HA2 0.240 4.236 3.960 0.060 0.000 0.278 113 G HA3 0.240 4.236 3.960 0.060 0.000 0.278 113 G C 0.965 175.942 174.900 0.127 0.000 1.307 113 G CA -0.275 44.864 45.100 0.064 0.000 1.016 113 G HN 0.456 nan 8.290 nan 0.000 0.503 114 K N -0.817 119.658 120.400 0.126 0.000 2.032 114 K HA -0.128 4.228 4.320 0.060 0.000 0.209 114 K C 2.136 178.917 176.600 0.301 0.000 1.048 114 K CA 1.417 57.825 56.287 0.200 0.000 0.927 114 K CB -0.615 32.024 32.500 0.232 0.000 0.712 114 K HN 0.548 nan 8.250 nan 0.000 0.441 115 Y N -0.163 120.149 120.300 0.019 0.000 2.181 115 Y HA -0.198 4.386 4.550 0.058 0.000 0.288 115 Y C 2.481 178.372 175.900 -0.014 0.000 1.146 115 Y CA 0.536 58.621 58.100 -0.025 0.000 1.164 115 Y CB -1.085 37.334 38.460 -0.068 0.000 0.982 115 Y HN 0.085 nan 8.280 nan 0.000 0.515 116 Y N -0.321 120.062 120.300 0.139 0.000 2.133 116 Y HA -0.149 4.437 4.550 0.060 0.000 0.287 116 Y C 2.611 178.540 175.900 0.049 0.000 1.134 116 Y CA 1.206 59.346 58.100 0.066 0.000 1.133 116 Y CB -0.882 37.603 38.460 0.041 0.000 0.987 116 Y HN 0.050 nan 8.280 nan 0.000 0.502 117 A N -0.209 122.762 122.820 0.252 0.000 1.948 117 A HA -0.214 4.142 4.320 0.060 0.000 0.220 117 A C 1.794 179.440 177.584 0.104 0.000 1.177 117 A CA 2.155 54.280 52.037 0.148 0.000 0.636 117 A CB -0.691 18.371 19.000 0.103 0.000 0.815 117 A HN 0.465 nan 8.150 nan 0.000 0.449 118 D N -1.278 119.173 120.400 0.085 0.000 2.347 118 D HA -0.006 4.670 4.640 0.060 0.000 0.215 118 D C 1.448 177.756 176.300 0.013 0.000 0.976 118 D CA 1.361 55.379 54.000 0.030 0.000 0.884 118 D CB -0.029 40.765 40.800 -0.009 0.000 0.915 118 D HN 0.448 nan 8.370 nan 0.000 0.526 119 T N 0.348 114.920 114.554 0.030 0.000 3.033 119 T HA 0.166 4.551 4.350 0.060 0.000 0.248 119 T C 1.271 175.998 174.700 0.046 0.000 1.040 119 T CA 0.061 62.160 62.100 -0.001 0.000 1.133 119 T CB 0.705 69.524 68.868 -0.083 0.000 0.895 119 T HN 0.210 nan 8.240 nan 0.000 0.465 120 I N -1.179 119.460 120.570 0.114 0.000 3.067 120 I HA 0.689 4.895 4.170 0.060 0.000 0.312 120 I C -1.319 174.856 176.117 0.096 0.000 1.073 120 I CA -1.216 60.157 61.300 0.121 0.000 1.016 120 I CB 2.303 40.421 38.000 0.197 0.000 1.227 120 I HN -0.214 nan 8.210 nan 0.000 0.456 121 E N 2.887 123.136 120.200 0.082 0.000 2.158 121 E HA 0.484 4.870 4.350 0.060 0.000 0.271 121 E C -1.170 175.471 176.600 0.068 0.000 0.911 121 E CA -0.781 55.659 56.400 0.066 0.000 0.767 121 E CB 2.368 32.103 29.700 0.058 0.000 1.120 121 E HN 0.453 nan 8.360 nan 0.000 0.405 122 L N 2.027 123.283 121.223 0.056 0.000 2.426 122 L HA 0.093 4.468 4.340 0.060 0.000 0.271 122 L C 0.853 177.754 176.870 0.053 0.000 1.169 122 L CA -0.085 54.785 54.840 0.049 0.000 0.836 122 L CB 0.827 42.906 42.059 0.033 0.000 1.112 122 L HN 0.478 nan 8.230 nan 0.000 0.465 123 S N 0.959 116.695 115.700 0.060 0.000 2.549 123 S HA -0.035 4.471 4.470 0.060 0.000 0.286 123 S C 0.706 175.332 174.600 0.044 0.000 1.314 123 S CA -0.481 57.757 58.200 0.063 0.000 1.062 123 S CB 0.583 63.828 63.200 0.074 0.000 0.865 123 S HN 0.637 nan 8.310 nan 0.000 0.498 124 D N 2.855 123.278 120.400 0.038 0.000 2.269 124 D HA 0.191 4.867 4.640 0.060 0.000 0.208 124 D C 0.955 177.269 176.300 0.023 0.000 0.963 124 D CA 0.971 54.987 54.000 0.026 0.000 0.864 124 D CB -0.212 40.601 40.800 0.022 0.000 0.936 124 D HN 0.737 nan 8.370 nan 0.000 0.505 125 A N 0.677 123.513 122.820 0.027 0.000 2.507 125 A HA 0.058 4.414 4.320 0.060 0.000 0.235 125 A C 0.263 177.865 177.584 0.029 0.000 1.070 125 A CA 0.009 52.062 52.037 0.026 0.000 0.768 125 A CB 0.169 19.188 19.000 0.032 0.000 1.011 125 A HN 0.099 nan 8.150 nan 0.000 0.502 126 E N 1.685 121.900 120.200 0.026 0.000 2.313 126 E HA 0.294 4.680 4.350 0.060 0.000 0.276 126 E C -2.370 174.251 176.600 0.036 0.000 1.031 126 E CA -1.498 54.915 56.400 0.022 0.000 0.857 126 E CB 0.215 29.925 29.700 0.017 0.000 1.040 126 E HN 0.413 nan 8.360 nan 0.000 0.408 127 P HA -0.089 nan 4.420 nan 0.000 0.265 127 P C -0.419 176.913 177.300 0.052 0.000 1.193 127 P CA -0.052 63.071 63.100 0.038 0.000 0.765 127 P CB 0.442 32.130 31.700 -0.019 0.000 0.823 128 V N 0.113 120.088 119.914 0.102 0.000 3.403 128 V HA 0.367 4.523 4.120 0.060 0.000 0.305 128 V C 0.364 176.515 176.094 0.094 0.000 1.060 128 V CA -0.501 61.866 62.300 0.112 0.000 1.053 128 V CB 0.907 32.839 31.823 0.182 0.000 1.198 128 V HN 0.354 nan 8.190 nan 0.000 0.447 129 D N 0.351 120.805 120.400 0.091 0.000 2.422 129 D HA 0.217 4.893 4.640 0.060 0.000 0.227 129 D C 1.030 177.373 176.300 0.072 0.000 1.190 129 D CA 0.008 54.052 54.000 0.073 0.000 0.905 129 D CB 1.205 42.039 40.800 0.057 0.000 1.034 129 D HN 0.416 nan 8.370 nan 0.000 0.507 130 V N 3.994 123.924 119.914 0.026 0.000 2.332 130 V HA -0.259 3.897 4.120 0.060 0.000 0.248 130 V C 2.524 178.582 176.094 -0.061 0.000 1.055 130 V CA 1.204 63.436 62.300 -0.112 0.000 1.038 130 V CB -0.326 31.306 31.823 -0.319 0.000 0.651 130 V HN 0.482 nan 8.190 nan 0.000 0.450 131 V N -0.389 119.484 119.914 -0.068 0.000 2.287 131 V HA -0.350 3.806 4.120 0.060 0.000 0.248 131 V C 2.490 178.597 176.094 0.022 0.000 1.053 131 V CA 2.298 64.572 62.300 -0.043 0.000 1.027 131 V CB -0.759 31.029 31.823 -0.058 0.000 0.646 131 V HN 0.599 nan 8.190 nan 0.000 0.447 132 Q N -0.239 119.584 119.800 0.038 0.000 2.084 132 Q HA -0.196 4.180 4.340 0.060 0.000 0.202 132 Q C 2.437 178.495 176.000 0.096 0.000 0.978 132 Q CA 1.789 57.627 55.803 0.058 0.000 0.844 132 Q CB -0.472 28.298 28.738 0.055 0.000 0.898 132 Q HN 0.676 nan 8.270 nan 0.000 0.426 133 A N 1.109 124.017 122.820 0.147 0.000 1.908 133 A HA -0.185 4.171 4.320 0.060 0.000 0.218 133 A C 2.104 179.831 177.584 0.239 0.000 1.181 133 A CA 1.238 53.416 52.037 0.234 0.000 0.627 133 A CB -0.747 18.517 19.000 0.439 0.000 0.818 133 A HN 0.286 nan 8.150 nan 0.000 0.445 134 L N -0.893 120.466 121.223 0.225 0.000 2.017 134 L HA -0.222 4.154 4.340 0.060 0.000 0.208 134 L C 2.643 179.586 176.870 0.121 0.000 1.073 134 L CA 1.898 56.854 54.840 0.193 0.000 0.745 134 L CB -0.518 41.627 42.059 0.143 0.000 0.894 134 L HN 0.376 nan 8.230 nan 0.000 0.432 135 K N 0.112 120.565 120.400 0.089 0.000 2.026 135 K HA -0.182 4.174 4.320 0.060 0.000 0.208 135 K C 1.967 178.605 176.600 0.063 0.000 1.048 135 K CA 1.486 57.811 56.287 0.064 0.000 0.929 135 K CB -0.163 32.365 32.500 0.046 0.000 0.713 135 K HN 0.362 nan 8.250 nan 0.000 0.439 136 E N 0.402 120.645 120.200 0.071 0.000 2.160 136 E HA -0.172 4.214 4.350 0.060 0.000 0.195 136 E C 1.712 178.348 176.600 0.059 0.000 0.991 136 E CA 1.096 57.533 56.400 0.061 0.000 0.810 136 E CB -0.063 29.675 29.700 0.065 0.000 0.742 136 E HN 0.327 nan 8.360 nan 0.000 0.466 137 A N 0.838 123.702 122.820 0.073 0.000 2.251 137 A HA 0.000 4.356 4.320 0.060 0.000 0.209 137 A C 0.358 177.976 177.584 0.056 0.000 1.187 137 A CA -0.082 51.993 52.037 0.062 0.000 0.823 137 A CB -0.108 18.935 19.000 0.072 0.000 0.846 137 A HN 0.094 nan 8.150 nan 0.000 0.486 138 K N -0.253 120.182 120.400 0.058 0.000 3.257 138 K HA -0.127 4.229 4.320 0.060 0.000 0.270 138 K C -0.503 176.126 176.600 0.048 0.000 0.984 138 K CA 0.483 56.799 56.287 0.049 0.000 0.739 138 K CB -2.020 30.503 32.500 0.037 0.000 1.351 138 K HN 0.292 nan 8.250 nan 0.000 0.463 139 V N 1.113 121.066 119.914 0.066 0.000 2.715 139 V HA -0.029 4.127 4.120 0.060 0.000 0.299 139 V C 1.483 177.609 176.094 0.053 0.000 1.054 139 V CA 0.186 62.525 62.300 0.066 0.000 1.077 139 V CB 1.285 33.173 31.823 0.109 0.000 0.972 139 V HN 0.311 nan 8.190 nan 0.000 0.484 140 D N 1.829 122.245 120.400 0.026 0.000 2.431 140 D HA 0.142 4.818 4.640 0.060 0.000 0.235 140 D C 0.037 176.353 176.300 0.027 0.000 0.980 140 D CA 0.939 54.949 54.000 0.015 0.000 0.912 140 D CB 0.921 41.700 40.800 -0.034 0.000 1.056 140 D HN 0.365 nan 8.370 nan 0.000 0.494 141 V N 1.810 121.730 119.914 0.010 0.000 2.686 141 V HA 0.343 4.499 4.120 0.060 0.000 0.306 141 V C -0.594 175.512 176.094 0.020 0.000 1.065 141 V CA -0.859 61.446 62.300 0.009 0.000 0.894 141 V CB 2.957 34.748 31.823 -0.053 0.000 1.004 141 V HN 0.003 nan 8.190 nan 0.000 0.424 142 L N 5.317 126.562 121.223 0.038 0.000 2.287 142 L HA 0.729 5.105 4.340 0.060 0.000 0.287 142 L C -0.972 175.764 176.870 -0.223 0.000 1.022 142 L CA -0.460 54.393 54.840 0.022 0.000 0.814 142 L CB 1.580 43.754 42.059 0.192 0.000 1.217 142 L HN 0.502 nan 8.230 nan 0.000 0.420 143 V N 4.000 123.747 119.914 -0.279 0.000 2.394 143 V HA 0.305 4.460 4.120 0.060 0.000 0.282 143 V C 0.234 175.936 176.094 -0.652 0.000 1.031 143 V CA -0.334 61.644 62.300 -0.537 0.000 0.881 143 V CB 1.502 33.014 31.823 -0.520 0.000 0.982 143 V HN 0.811 nan 8.190 nan 0.000 0.451 144 S N 4.202 119.435 115.700 -0.778 0.000 2.422 144 S HA 0.518 5.023 4.470 0.060 0.000 0.308 144 S C -0.527 173.797 174.600 -0.461 0.000 1.097 144 S CA -0.367 57.502 58.200 -0.551 0.000 1.099 144 S CB 0.189 63.144 63.200 -0.409 0.000 0.976 144 S HN 0.567 nan 8.310 nan 0.000 0.471 145 Y N 4.458 124.660 120.300 -0.164 0.000 2.734 145 Y HA 0.399 4.985 4.550 0.060 0.000 0.278 145 Y C -0.019 175.825 175.900 -0.093 0.000 1.108 145 Y CA -0.880 57.151 58.100 -0.114 0.000 1.211 145 Y CB -0.040 38.362 38.460 -0.095 0.000 1.182 145 Y HN 0.445 nan 8.280 nan 0.000 0.547 146 L N 1.851 123.084 121.223 0.017 0.000 2.483 146 L HA 0.130 4.506 4.340 0.060 0.000 0.275 146 L C -1.878 175.000 176.870 0.012 0.000 1.220 146 L CA -2.006 52.832 54.840 -0.004 0.000 0.833 146 L CB -0.216 41.840 42.059 -0.004 0.000 1.102 146 L HN 0.050 nan 8.230 nan 0.000 0.490 147 P HA 0.080 nan 4.420 nan 0.000 0.272 147 P C -0.651 176.644 177.300 -0.009 0.000 1.230 147 P CA -0.510 62.604 63.100 0.023 0.000 0.788 147 P CB 0.447 32.168 31.700 0.035 0.000 0.949 148 V N 2.001 121.904 119.914 -0.019 0.000 2.788 148 V HA 0.198 4.354 4.120 0.060 0.000 0.307 148 V C 1.682 177.736 176.094 -0.068 0.000 1.069 148 V CA 2.131 64.394 62.300 -0.060 0.000 1.173 148 V CB -0.399 31.377 31.823 -0.078 0.000 0.925 148 V HN 1.044 nan 8.190 nan 0.000 0.492 149 G N 3.817 112.564 108.800 -0.089 0.000 2.195 149 G HA2 -0.246 3.750 3.960 0.060 0.000 0.246 149 G HA3 -0.246 3.750 3.960 0.060 0.000 0.246 149 G C 0.528 175.391 174.900 -0.062 0.000 0.984 149 G CA 0.151 45.201 45.100 -0.083 0.000 0.633 149 G HN 0.774 nan 8.290 nan 0.000 0.525 150 S N 0.987 116.658 115.700 -0.049 0.000 4.069 150 S HA 0.321 4.827 4.470 0.060 0.000 0.192 150 S C 1.245 175.832 174.600 -0.021 0.000 1.441 150 S CA 0.625 58.811 58.200 -0.023 0.000 0.994 150 S CB 0.868 64.068 63.200 -0.001 0.000 1.456 150 S HN 0.612 nan 8.310 nan 0.000 0.458 151 E N 2.168 122.343 120.200 -0.041 0.000 2.031 151 E HA -0.224 4.162 4.350 0.060 0.000 0.193 151 E C 1.939 178.528 176.600 -0.018 0.000 0.994 151 E CA 1.115 57.485 56.400 -0.050 0.000 0.800 151 E CB -0.013 29.658 29.700 -0.048 0.000 0.752 151 E HN 0.714 nan 8.360 nan 0.000 0.447 152 E N -0.250 119.954 120.200 0.007 0.000 2.077 152 E HA -0.213 4.172 4.350 0.060 0.000 0.193 152 E C 1.920 178.563 176.600 0.072 0.000 0.989 152 E CA 1.008 57.428 56.400 0.033 0.000 0.800 152 E CB -0.131 29.576 29.700 0.011 0.000 0.746 152 E HN 0.331 nan 8.360 nan 0.000 0.452 153 A N 0.966 123.835 122.820 0.081 0.000 1.898 153 A HA -0.210 4.146 4.320 0.060 0.000 0.216 153 A C 1.956 179.739 177.584 0.332 0.000 1.181 153 A CA 1.844 53.997 52.037 0.194 0.000 0.620 153 A CB -0.567 18.543 19.000 0.184 0.000 0.819 153 A HN 0.322 nan 8.150 nan 0.000 0.442 154 D N -0.548 119.960 120.400 0.180 0.000 2.144 154 D HA -0.083 4.593 4.640 0.060 0.000 0.200 154 D C 1.929 178.228 176.300 -0.002 0.000 0.978 154 D CA 1.256 55.352 54.000 0.160 0.000 0.833 154 D CB -0.100 40.730 40.800 0.049 0.000 0.961 154 D HN 0.453 nan 8.370 nan 0.000 0.470 155 K N -0.886 119.435 120.400 -0.132 0.000 2.217 155 K HA -0.075 4.281 4.320 0.060 0.000 0.202 155 K C 1.959 178.489 176.600 -0.118 0.000 1.051 155 K CA 0.444 56.500 56.287 -0.384 0.000 0.952 155 K CB -0.178 32.142 32.500 -0.302 0.000 0.736 155 K HN 0.176 nan 8.250 nan 0.000 0.453 156 F N 0.704 120.595 119.950 -0.098 0.000 2.084 156 F HA -0.220 4.343 4.527 0.059 0.000 0.296 156 F C 1.747 177.436 175.800 -0.185 0.000 1.111 156 F CA 1.417 59.335 58.000 -0.137 0.000 1.224 156 F CB -0.442 38.419 39.000 -0.230 0.000 0.991 156 F HN -0.063 nan 8.300 nan 0.000 0.471 157 Y N 0.545 120.676 120.300 -0.282 0.000 2.224 157 Y HA -0.098 4.488 4.550 0.060 0.000 0.289 157 Y C 2.666 178.323 175.900 -0.405 0.000 1.146 157 Y CA 1.393 59.291 58.100 -0.338 0.000 1.182 157 Y CB -1.237 37.246 38.460 0.038 0.000 0.983 157 Y HN 0.205 nan 8.280 nan 0.000 0.524 158 A N -0.336 122.210 122.820 -0.456 0.000 1.902 158 A HA -0.227 4.128 4.320 0.060 0.000 0.217 158 A C 2.200 179.545 177.584 -0.399 0.000 1.181 158 A CA 1.618 53.117 52.037 -0.897 0.000 0.623 158 A CB -0.565 17.906 19.000 -0.882 0.000 0.818 158 A HN 0.333 nan 8.150 nan 0.000 0.443 159 Q N -0.461 119.199 119.800 -0.232 0.000 2.096 159 Q HA -0.182 4.194 4.340 0.060 0.000 0.204 159 Q C 2.421 178.249 176.000 -0.288 0.000 0.982 159 Q CA 1.752 57.455 55.803 -0.166 0.000 0.850 159 Q CB -0.847 27.845 28.738 -0.076 0.000 0.901 159 Q HN 0.741 nan 8.270 nan 0.000 0.422 160 C N 0.109 119.153 119.300 -0.427 0.000 2.413 160 C HA -0.138 4.358 4.460 0.060 0.000 0.276 160 C C 2.814 177.695 174.990 -0.182 0.000 1.248 160 C CA 0.727 59.526 59.018 -0.364 0.000 1.742 160 C CB -1.289 26.138 27.740 -0.522 0.000 2.017 160 C HN 0.599 nan 8.230 nan 0.000 0.481 161 A N 0.576 123.321 122.820 -0.125 0.000 1.883 161 A HA -0.170 4.186 4.320 0.060 0.000 0.217 161 A C 2.026 179.596 177.584 -0.025 0.000 1.186 161 A CA 1.863 53.915 52.037 0.025 0.000 0.624 161 A CB -0.663 18.450 19.000 0.190 0.000 0.822 161 A HN 0.597 nan 8.150 nan 0.000 0.444 162 I N -0.034 120.428 120.570 -0.180 0.000 2.163 162 I HA -0.280 3.926 4.170 0.060 0.000 0.243 162 I C 1.882 177.911 176.117 -0.147 0.000 1.085 162 I CA 1.752 62.898 61.300 -0.258 0.000 1.347 162 I CB -0.568 37.138 38.000 -0.489 0.000 1.044 162 I HN 0.274 nan 8.210 nan 0.000 0.408 163 D N 1.012 121.324 120.400 -0.146 0.000 2.178 163 D HA -0.131 4.545 4.640 0.060 0.000 0.201 163 D C 1.981 178.247 176.300 -0.057 0.000 0.980 163 D CA 1.465 55.403 54.000 -0.103 0.000 0.842 163 D CB -0.135 40.597 40.800 -0.112 0.000 0.948 163 D HN 0.378 nan 8.370 nan 0.000 0.472 164 A N -0.358 122.438 122.820 -0.040 0.000 2.251 164 A HA 0.437 4.793 4.320 0.060 0.000 0.209 164 A C 1.646 179.243 177.584 0.021 0.000 1.187 164 A CA 0.808 52.845 52.037 -0.001 0.000 0.823 164 A CB -0.212 18.799 19.000 0.019 0.000 0.846 164 A HN 0.212 nan 8.150 nan 0.000 0.486 165 G N -0.830 107.981 108.800 0.018 0.000 2.246 165 G HA2 -0.156 3.840 3.960 0.060 0.000 0.273 165 G HA3 -0.156 3.840 3.960 0.060 0.000 0.273 165 G C -0.052 174.895 174.900 0.078 0.000 1.055 165 G CA 0.295 45.421 45.100 0.043 0.000 0.851 165 G HN 0.820 nan 8.290 nan 0.000 0.500 166 V N 0.381 120.356 119.914 0.102 0.000 2.435 166 V HA 0.786 4.942 4.120 0.060 0.000 0.290 166 V C 0.941 177.160 176.094 0.208 0.000 1.030 166 V CA -0.482 61.899 62.300 0.135 0.000 0.881 166 V CB 1.567 33.473 31.823 0.137 0.000 0.983 166 V HN 1.150 nan 8.190 nan 0.000 0.445 167 A N 4.512 127.437 122.820 0.176 0.000 2.483 167 A HA 0.521 4.876 4.320 0.060 0.000 0.238 167 A C -0.802 176.929 177.584 0.245 0.000 1.070 167 A CA 0.240 52.394 52.037 0.195 0.000 0.770 167 A CB -0.022 19.040 19.000 0.103 0.000 1.008 167 A HN 0.705 nan 8.150 nan 0.000 0.497 168 F N 2.142 122.112 119.950 0.033 0.000 2.482 168 F HA 0.547 5.110 4.527 0.060 0.000 0.331 168 F C -0.517 175.205 175.800 -0.131 0.000 1.115 168 F CA -0.679 57.306 58.000 -0.025 0.000 0.955 168 F CB 2.055 41.079 39.000 0.040 0.000 1.136 168 F HN 0.279 nan 8.300 nan 0.000 0.452 169 V N 6.187 125.728 119.914 -0.622 0.000 2.326 169 V HA 0.233 4.389 4.120 0.060 0.000 0.281 169 V C -0.366 175.261 176.094 -0.779 0.000 1.015 169 V CA -0.868 61.125 62.300 -0.512 0.000 0.823 169 V CB 1.265 32.866 31.823 -0.370 0.000 1.009 169 V HN 0.765 nan 8.190 nan 0.000 0.436 170 N N 3.603 121.992 118.700 -0.519 0.000 2.521 170 N HA 0.329 5.104 4.740 0.060 0.000 0.236 170 N C 0.985 176.361 175.510 -0.224 0.000 1.067 170 N CA 0.103 52.935 53.050 -0.363 0.000 0.939 170 N CB 1.316 39.793 38.487 -0.017 0.000 1.201 170 N HN 0.779 nan 8.380 nan 0.000 0.511 171 A N 4.159 126.828 122.820 -0.251 0.000 2.123 171 A HA 0.064 4.420 4.320 0.060 0.000 0.214 171 A C 0.743 178.302 177.584 -0.042 0.000 1.152 171 A CA 0.362 52.329 52.037 -0.116 0.000 0.728 171 A CB -0.116 18.845 19.000 -0.065 0.000 0.814 171 A HN 0.614 nan 8.150 nan 0.000 0.464 172 L N -3.017 118.171 121.223 -0.058 0.000 2.358 172 L HA 0.525 4.901 4.340 0.060 0.000 0.268 172 L C -2.810 174.007 176.870 -0.089 0.000 1.032 172 L CA -2.509 52.301 54.840 -0.051 0.000 0.805 172 L CB -0.052 41.981 42.059 -0.043 0.000 1.253 172 L HN -0.125 nan 8.230 nan 0.000 0.452 173 P HA 0.109 nan 4.420 nan 0.000 0.232 173 P C -0.494 176.542 177.300 -0.441 0.000 1.738 173 P CA 0.096 63.058 63.100 -0.229 0.000 0.948 173 P CB 0.183 31.769 31.700 -0.191 0.000 1.943 174 V N 2.862 122.569 119.914 -0.344 0.000 2.409 174 V HA 0.277 4.433 4.120 0.060 0.000 0.291 174 V C 0.105 176.030 176.094 -0.282 0.000 1.020 174 V CA -0.735 61.340 62.300 -0.376 0.000 0.848 174 V CB 0.970 32.676 31.823 -0.196 0.000 0.990 174 V HN 0.044 nan 8.190 nan 0.000 0.430 175 F N 6.125 126.045 119.950 -0.050 0.000 2.494 175 F HA 0.412 4.974 4.527 0.059 0.000 0.369 175 F C 0.906 176.657 175.800 -0.081 0.000 1.098 175 F CA -0.157 57.822 58.000 -0.036 0.000 1.154 175 F CB -0.092 38.910 39.000 0.004 0.000 1.103 175 F HN 0.330 nan 8.300 nan 0.000 0.549 176 I N 1.126 121.763 120.570 0.111 0.000 3.685 176 I HA 0.089 4.295 4.170 0.060 0.000 0.258 176 I C 2.109 178.329 176.117 0.170 0.000 1.135 176 I CA 0.434 61.733 61.300 -0.002 0.000 1.436 176 I CB -0.552 37.347 38.000 -0.169 0.000 1.670 176 I HN 0.488 nan 8.210 nan 0.000 0.424 177 A N 1.083 123.956 122.820 0.088 0.000 1.972 177 A HA -0.163 4.193 4.320 0.060 0.000 0.219 177 A C 2.160 179.793 177.584 0.082 0.000 1.169 177 A CA 2.175 54.240 52.037 0.046 0.000 0.635 177 A CB -0.665 18.321 19.000 -0.024 0.000 0.810 177 A HN 0.539 nan 8.150 nan 0.000 0.446 178 S N -0.986 114.775 115.700 0.102 0.000 2.605 178 S HA 0.099 4.605 4.470 0.060 0.000 0.217 178 S C 0.078 174.705 174.600 0.045 0.000 0.958 178 S CA 0.190 58.415 58.200 0.043 0.000 0.919 178 S CB -0.120 63.068 63.200 -0.021 0.000 0.780 178 S HN 0.406 nan 8.310 nan 0.000 0.507 179 D N 2.054 122.547 120.400 0.155 0.000 2.392 179 D HA 0.395 5.071 4.640 0.060 0.000 0.228 179 D C -1.992 174.426 176.300 0.196 0.000 1.074 179 D CA -2.418 51.698 54.000 0.193 0.000 0.838 179 D CB 1.880 42.886 40.800 0.344 0.000 1.067 179 D HN -0.088 nan 8.370 nan 0.000 0.511 180 P HA -0.220 nan 4.420 nan 0.000 0.218 180 P C 1.559 178.911 177.300 0.087 0.000 1.152 180 P CA 0.801 63.952 63.100 0.084 0.000 0.857 180 P CB 0.403 32.130 31.700 0.045 0.000 0.787 181 V N -2.335 117.628 119.914 0.083 0.000 2.295 181 V HA -0.214 3.942 4.120 0.060 0.000 0.246 181 V C 2.054 178.105 176.094 -0.070 0.000 1.049 181 V CA 1.830 64.118 62.300 -0.020 0.000 1.024 181 V CB -1.384 30.404 31.823 -0.059 0.000 0.648 181 V HN 0.160 nan 8.190 nan 0.000 0.447 182 W N -0.219 121.133 121.300 0.087 0.000 2.476 182 W HA 0.120 4.816 4.660 0.061 0.000 0.281 182 W C 2.569 179.236 176.519 0.247 0.000 1.230 182 W CA 1.108 58.543 57.345 0.149 0.000 1.287 182 W CB -0.517 29.053 29.460 0.184 0.000 1.108 182 W HN 0.167 nan 8.180 nan 0.000 0.567 183 A N 0.386 123.420 122.820 0.358 0.000 1.902 183 A HA -0.244 4.112 4.320 0.060 0.000 0.217 183 A C 1.966 179.681 177.584 0.218 0.000 1.181 183 A CA 1.982 54.178 52.037 0.265 0.000 0.623 183 A CB -0.735 18.356 19.000 0.152 0.000 0.818 183 A HN 0.305 nan 8.150 nan 0.000 0.443 184 K N -0.137 120.338 120.400 0.124 0.000 2.097 184 K HA -0.130 4.226 4.320 0.060 0.000 0.205 184 K C 1.899 178.512 176.600 0.021 0.000 1.050 184 K CA 1.318 57.638 56.287 0.053 0.000 0.938 184 K CB -0.105 32.394 32.500 -0.002 0.000 0.718 184 K HN 0.418 nan 8.250 nan 0.000 0.442 185 K N -0.144 120.241 120.400 -0.026 0.000 2.026 185 K HA -0.143 4.212 4.320 0.060 0.000 0.208 185 K C 2.091 178.620 176.600 -0.117 0.000 1.048 185 K CA 1.444 57.638 56.287 -0.156 0.000 0.929 185 K CB -0.306 31.979 32.500 -0.358 0.000 0.713 185 K HN 0.121 nan 8.250 nan 0.000 0.439 186 F N 1.861 121.830 119.950 0.031 0.000 2.113 186 F HA -0.174 4.389 4.527 0.060 0.000 0.297 186 F C 2.763 178.584 175.800 0.035 0.000 1.103 186 F CA 1.395 59.424 58.000 0.049 0.000 1.248 186 F CB -0.861 38.191 39.000 0.088 0.000 0.999 186 F HN 0.018 nan 8.300 nan 0.000 0.475 187 T N -0.480 114.205 114.554 0.220 0.000 2.652 187 T HA -0.213 4.173 4.350 0.060 0.000 0.267 187 T C 1.463 176.206 174.700 0.072 0.000 1.039 187 T CA 1.791 63.968 62.100 0.129 0.000 1.153 187 T CB -0.459 68.466 68.868 0.095 0.000 0.863 187 T HN 0.172 nan 8.240 nan 0.000 0.428 188 D N 1.307 121.726 120.400 0.033 0.000 2.218 188 D HA -0.004 4.672 4.640 0.060 0.000 0.204 188 D C 1.968 178.262 176.300 -0.009 0.000 0.976 188 D CA 0.995 54.995 54.000 -0.001 0.000 0.853 188 D CB -0.231 40.550 40.800 -0.033 0.000 0.939 188 D HN 0.462 nan 8.370 nan 0.000 0.481 189 A N 0.145 122.958 122.820 -0.013 0.000 2.275 189 A HA 0.052 4.408 4.320 0.060 0.000 0.212 189 A C 0.646 178.245 177.584 0.025 0.000 1.201 189 A CA -0.043 51.980 52.037 -0.022 0.000 0.843 189 A CB 0.129 19.080 19.000 -0.083 0.000 0.873 189 A HN -0.017 nan 8.150 nan 0.000 0.492 190 R N -1.735 118.801 120.500 0.059 0.000 3.656 190 R HA -0.125 4.251 4.340 0.060 0.000 0.297 190 R C -0.740 175.629 176.300 0.115 0.000 1.166 190 R CA 0.872 57.020 56.100 0.081 0.000 0.799 190 R CB -3.051 27.284 30.300 0.057 0.000 1.285 190 R HN 0.321 nan 8.270 nan 0.000 0.477 191 V N 1.421 121.436 119.914 0.168 0.000 2.417 191 V HA 0.394 4.550 4.120 0.060 0.000 0.291 191 V C -1.884 174.411 176.094 0.334 0.000 1.024 191 V CA -1.915 60.532 62.300 0.245 0.000 0.861 191 V CB 2.259 34.241 31.823 0.264 0.000 0.985 191 V HN -0.073 nan 8.190 nan 0.000 0.436 192 P HA 0.489 nan 4.420 nan 0.000 0.277 192 P C -0.755 176.559 177.300 0.023 0.000 1.240 192 P CA -0.277 62.901 63.100 0.130 0.000 0.798 192 P CB 1.096 32.864 31.700 0.113 0.000 0.979 193 I N 1.106 121.586 120.570 -0.149 0.000 2.644 193 I HA 0.376 4.582 4.170 0.060 0.000 0.291 193 I C -1.699 174.304 176.117 -0.190 0.000 1.180 193 I CA -1.040 60.066 61.300 -0.322 0.000 1.040 193 I CB 1.808 39.242 38.000 -0.944 0.000 1.255 193 I HN -0.062 nan 8.210 nan 0.000 0.422 194 V N 7.086 126.911 119.914 -0.149 0.000 2.409 194 V HA 0.978 5.134 4.120 0.060 0.000 0.291 194 V C 0.321 176.343 176.094 -0.120 0.000 1.020 194 V CA -0.013 62.213 62.300 -0.123 0.000 0.848 194 V CB 0.856 32.609 31.823 -0.116 0.000 0.990 194 V HN 1.002 nan 8.190 nan 0.000 0.430 195 G N 2.658 111.408 108.800 -0.083 0.000 2.428 195 G HA2 0.581 4.577 3.960 0.060 0.000 0.304 195 G HA3 0.581 4.577 3.960 0.060 0.000 0.304 195 G C -1.888 173.007 174.900 -0.008 0.000 1.303 195 G CA -0.466 44.598 45.100 -0.060 0.000 0.825 195 G HN 0.558 nan 8.290 nan 0.000 0.484 196 D N 0.091 120.493 120.400 0.003 0.000 4.260 196 D HA 0.145 4.821 4.640 0.060 0.000 0.245 196 D C -0.437 175.886 176.300 0.038 0.000 1.060 196 D CA 1.739 55.772 54.000 0.055 0.000 1.146 196 D CB -0.858 40.044 40.800 0.170 0.000 0.837 196 D HN 0.952 nan 8.370 nan 0.000 0.390 197 D N 0.163 120.559 120.400 -0.007 0.000 4.669 197 D HA -0.191 4.485 4.640 0.060 0.000 0.240 197 D C -0.333 175.958 176.300 -0.016 0.000 1.111 197 D CA 0.007 54.001 54.000 -0.010 0.000 1.179 197 D CB -0.401 40.407 40.800 0.014 0.000 0.750 197 D HN 0.471 nan 8.370 nan 0.000 0.360 198 I N 2.448 123.005 120.570 -0.022 0.000 2.692 198 I HA 0.045 4.251 4.170 0.060 0.000 0.284 198 I C 1.048 177.151 176.117 -0.024 0.000 1.159 198 I CA 0.326 61.610 61.300 -0.026 0.000 1.423 198 I CB 0.376 38.374 38.000 -0.004 0.000 1.380 198 I HN 0.172 nan 8.210 nan 0.000 0.580 199 K N 4.186 124.557 120.400 -0.048 0.000 2.138 199 K HA 0.351 4.707 4.320 0.060 0.000 0.251 199 K C -0.177 176.400 176.600 -0.039 0.000 1.015 199 K CA -0.515 55.738 56.287 -0.056 0.000 0.917 199 K CB 0.632 33.066 32.500 -0.111 0.000 1.021 199 K HN 0.625 nan 8.250 nan 0.000 0.485 200 S N 0.625 116.307 115.700 -0.030 0.000 2.621 200 S HA 0.143 4.649 4.470 0.060 0.000 0.302 200 S C 0.754 175.340 174.600 -0.023 0.000 1.093 200 S CA -0.788 57.406 58.200 -0.010 0.000 1.017 200 S CB 1.796 65.001 63.200 0.009 0.000 1.077 200 S HN 0.528 nan 8.310 nan 0.000 0.517 201 Q N 0.281 120.077 119.800 -0.007 0.000 1.916 201 Q HA 0.027 4.402 4.340 0.060 0.000 0.203 201 Q C -0.223 175.773 176.000 -0.006 0.000 0.983 201 Q CA 1.067 56.864 55.803 -0.011 0.000 0.846 201 Q CB -0.013 28.731 28.738 0.010 0.000 0.909 201 Q HN 0.407 nan 8.270 nan 0.000 0.427 202 V N 0.925 120.845 119.914 0.010 0.000 2.357 202 V HA 0.517 4.672 4.120 0.060 0.000 0.281 202 V C -0.046 176.062 176.094 0.023 0.000 1.015 202 V CA -0.482 61.824 62.300 0.010 0.000 0.827 202 V CB 1.027 32.853 31.823 0.006 0.000 1.018 202 V HN 0.391 nan 8.190 nan 0.000 0.432 203 G N 2.275 111.091 108.800 0.026 0.000 2.932 203 G HA2 0.639 4.635 3.960 0.060 0.000 0.283 203 G HA3 0.639 4.635 3.960 0.060 0.000 0.283 203 G C 0.885 175.823 174.900 0.063 0.000 1.336 203 G CA 0.086 45.212 45.100 0.043 0.000 1.056 203 G HN 0.719 nan 8.290 nan 0.000 0.522 204 A N -0.833 122.036 122.820 0.083 0.000 1.902 204 A HA -0.010 4.346 4.320 0.060 0.000 0.217 204 A C 2.440 180.099 177.584 0.125 0.000 1.181 204 A CA 2.733 54.846 52.037 0.127 0.000 0.623 204 A CB -1.195 17.869 19.000 0.106 0.000 0.818 204 A HN 0.599 nan 8.150 nan 0.000 0.443 205 T N 0.092 114.687 114.554 0.069 0.000 2.607 205 T HA -0.190 4.196 4.350 0.060 0.000 0.267 205 T C 1.869 176.618 174.700 0.083 0.000 1.049 205 T CA 1.617 63.751 62.100 0.056 0.000 1.162 205 T CB -0.430 68.450 68.868 0.020 0.000 0.863 205 T HN 0.441 nan 8.240 nan 0.000 0.424 206 I N 0.636 121.238 120.570 0.053 0.000 2.286 206 I HA -0.202 4.003 4.170 0.060 0.000 0.248 206 I C 2.338 178.479 176.117 0.040 0.000 1.115 206 I CA 1.222 62.545 61.300 0.039 0.000 1.392 206 I CB -0.215 37.792 38.000 0.012 0.000 1.065 206 I HN 0.257 nan 8.210 nan 0.000 0.418 207 T N -0.388 114.193 114.554 0.045 0.000 2.708 207 T HA -0.261 4.125 4.350 0.060 0.000 0.266 207 T C 1.912 176.631 174.700 0.031 0.000 1.037 207 T CA 1.599 63.694 62.100 -0.010 0.000 1.146 207 T CB -0.487 68.356 68.868 -0.041 0.000 0.865 207 T HN 0.477 nan 8.240 nan 0.000 0.435 208 H N 1.471 120.585 119.070 0.073 0.000 2.389 208 H HA 0.041 4.630 4.556 0.056 0.000 0.299 208 H C 2.559 177.895 175.328 0.013 0.000 1.081 208 H CA 1.511 57.612 56.048 0.089 0.000 1.345 208 H CB -0.096 29.721 29.762 0.092 0.000 1.393 208 H HN 0.273 nan 8.280 nan 0.000 0.520 209 R N 0.339 120.933 120.500 0.157 0.000 2.070 209 R HA -0.100 4.276 4.340 0.060 0.000 0.233 209 R C 2.408 178.711 176.300 0.004 0.000 1.137 209 R CA 1.714 57.869 56.100 0.092 0.000 0.945 209 R CB -0.348 29.998 30.300 0.077 0.000 0.845 209 R HN 0.141 nan 8.270 nan 0.000 0.430 210 V N 1.547 121.456 119.914 -0.009 0.000 2.332 210 V HA -0.266 3.890 4.120 0.060 0.000 0.248 210 V C 2.405 178.472 176.094 -0.046 0.000 1.055 210 V CA 1.857 64.143 62.300 -0.023 0.000 1.038 210 V CB -0.372 31.433 31.823 -0.029 0.000 0.651 210 V HN 0.356 nan 8.190 nan 0.000 0.450 211 L N -0.232 120.926 121.223 -0.108 0.000 2.093 211 L HA -0.093 4.283 4.340 0.060 0.000 0.208 211 L C 2.701 179.445 176.870 -0.211 0.000 1.085 211 L CA 1.391 56.147 54.840 -0.140 0.000 0.755 211 L CB -0.781 41.150 42.059 -0.213 0.000 0.904 211 L HN 0.345 nan 8.230 nan 0.000 0.435 212 A N 0.286 122.921 122.820 -0.308 0.000 1.933 212 A HA -0.255 4.101 4.320 0.060 0.000 0.218 212 A C 2.405 179.965 177.584 -0.040 0.000 1.175 212 A CA 1.981 53.855 52.037 -0.272 0.000 0.628 212 A CB -0.436 18.436 19.000 -0.214 0.000 0.814 212 A HN 0.360 nan 8.150 nan 0.000 0.444 213 K N -0.306 120.090 120.400 -0.007 0.000 2.097 213 K HA -0.040 4.316 4.320 0.060 0.000 0.205 213 K C 1.955 178.605 176.600 0.083 0.000 1.050 213 K CA 1.135 57.447 56.287 0.042 0.000 0.938 213 K CB -0.272 32.246 32.500 0.030 0.000 0.718 213 K HN 0.461 nan 8.250 nan 0.000 0.442 214 L N 0.565 121.848 121.223 0.101 0.000 1.989 214 L HA -0.204 4.172 4.340 0.060 0.000 0.211 214 L C 2.157 179.166 176.870 0.231 0.000 1.071 214 L CA 1.689 56.618 54.840 0.149 0.000 0.749 214 L CB -0.449 41.714 42.059 0.173 0.000 0.890 214 L HN 0.283 nan 8.230 nan 0.000 0.431 215 F N 0.483 120.426 119.950 -0.011 0.000 2.065 215 F HA -0.354 4.206 4.527 0.054 0.000 0.298 215 F C 2.716 178.521 175.800 0.008 0.000 1.112 215 F CA 1.763 59.763 58.000 0.000 0.000 1.212 215 F CB -0.253 38.746 39.000 -0.003 0.000 0.975 215 F HN 0.250 nan 8.300 nan 0.000 0.476 216 E N 0.529 120.862 120.200 0.222 0.000 2.049 216 E HA -0.276 4.110 4.350 0.060 0.000 0.198 216 E C 1.723 178.371 176.600 0.081 0.000 1.007 216 E CA 1.879 58.353 56.400 0.123 0.000 0.809 216 E CB -0.116 29.641 29.700 0.095 0.000 0.749 216 E HN 0.298 nan 8.360 nan 0.000 0.450 217 D N -0.259 120.185 120.400 0.073 0.000 2.218 217 D HA -0.121 4.555 4.640 0.060 0.000 0.204 217 D C 1.479 177.799 176.300 0.033 0.000 0.976 217 D CA 0.725 54.753 54.000 0.047 0.000 0.853 217 D CB -0.020 40.806 40.800 0.042 0.000 0.939 217 D HN 0.076 nan 8.370 nan 0.000 0.481 218 R N -0.319 120.198 120.500 0.029 0.000 2.388 218 R HA 0.237 4.613 4.340 0.060 0.000 0.247 218 R C 1.046 177.340 176.300 -0.010 0.000 0.931 218 R CA 0.234 56.332 56.100 -0.004 0.000 1.082 218 R CB -0.032 30.248 30.300 -0.033 0.000 1.135 218 R HN 0.134 nan 8.270 nan 0.000 0.525 219 G N 0.793 109.602 108.800 0.015 0.000 2.176 219 G HA2 -0.248 3.748 3.960 0.060 0.000 0.252 219 G HA3 -0.248 3.748 3.960 0.060 0.000 0.252 219 G C -0.080 174.827 174.900 0.011 0.000 1.024 219 G CA 0.276 45.390 45.100 0.023 0.000 0.755 219 G HN 0.154 nan 8.290 nan 0.000 0.507 220 V N 1.622 121.527 119.914 -0.015 0.000 2.370 220 V HA 0.375 4.531 4.120 0.060 0.000 0.283 220 V C 0.329 176.468 176.094 0.074 0.000 1.023 220 V CA -0.910 61.357 62.300 -0.055 0.000 0.857 220 V CB 1.744 33.364 31.823 -0.338 0.000 0.985 220 V HN 0.370 nan 8.190 nan 0.000 0.443 221 Q N 4.391 124.239 119.800 0.079 0.000 2.296 221 Q HA 0.251 4.627 4.340 0.060 0.000 0.263 221 Q C -0.397 175.708 176.000 0.176 0.000 1.026 221 Q CA -0.349 55.521 55.803 0.112 0.000 0.912 221 Q CB 1.582 30.361 28.738 0.068 0.000 1.198 221 Q HN 0.506 nan 8.270 nan 0.000 0.407 222 L N 4.419 125.769 121.223 0.210 0.000 2.325 222 L HA 0.065 4.441 4.340 0.060 0.000 0.284 222 L C 0.202 177.142 176.870 0.118 0.000 1.089 222 L CA 0.535 55.496 54.840 0.202 0.000 0.836 222 L CB 0.535 42.662 42.059 0.114 0.000 1.184 222 L HN 0.527 nan 8.230 nan 0.000 0.444 223 D N 4.571 125.036 120.400 0.110 0.000 2.201 223 D HA 0.120 4.795 4.640 0.060 0.000 0.209 223 D C 0.351 176.690 176.300 0.064 0.000 0.961 223 D CA 1.014 55.059 54.000 0.075 0.000 0.861 223 D CB 0.525 41.364 40.800 0.066 0.000 0.997 223 D HN 0.512 nan 8.370 nan 0.000 0.486 224 R N -1.064 119.477 120.500 0.068 0.000 2.725 224 R HA 0.623 4.999 4.340 0.060 0.000 0.277 224 R C -0.868 175.469 176.300 0.062 0.000 0.987 224 R CA -0.513 55.622 56.100 0.059 0.000 0.901 224 R CB 2.616 32.945 30.300 0.048 0.000 1.207 224 R HN -0.161 nan 8.270 nan 0.000 0.463 225 T N 1.921 116.518 114.554 0.071 0.000 2.956 225 T HA 0.555 4.941 4.350 0.060 0.000 0.312 225 T C -1.524 173.230 174.700 0.090 0.000 1.151 225 T CA -0.679 61.475 62.100 0.090 0.000 1.024 225 T CB 1.406 70.380 68.868 0.175 0.000 1.140 225 T HN 0.562 nan 8.240 nan 0.000 0.473 226 M N 4.262 123.909 119.600 0.079 0.000 2.393 226 M HA 0.558 5.074 4.480 0.060 0.000 0.299 226 M C -1.887 174.459 176.300 0.077 0.000 1.103 226 M CA -0.560 54.803 55.300 0.104 0.000 0.910 226 M CB 2.137 34.771 32.600 0.055 0.000 1.659 226 M HN 0.739 nan 8.290 nan 0.000 0.445 227 Q N 5.309 125.178 119.800 0.115 0.000 2.303 227 Q HA 0.548 4.924 4.340 0.060 0.000 0.267 227 Q C -2.224 173.850 176.000 0.122 0.000 1.011 227 Q CA -0.535 55.297 55.803 0.049 0.000 0.740 227 Q CB 1.748 30.457 28.738 -0.048 0.000 1.250 227 Q HN 0.842 nan 8.270 nan 0.000 0.458 228 L N 3.350 124.663 121.223 0.150 0.000 2.296 228 L HA 0.575 4.950 4.340 0.060 0.000 0.286 228 L C -0.752 176.255 176.870 0.227 0.000 1.023 228 L CA -0.852 54.107 54.840 0.199 0.000 0.812 228 L CB 1.575 43.746 42.059 0.187 0.000 1.223 228 L HN 0.593 nan 8.230 nan 0.000 0.421 229 N N 1.860 120.701 118.700 0.236 0.000 2.284 229 N HA 0.671 5.446 4.740 0.060 0.000 0.300 229 N C -1.146 174.597 175.510 0.388 0.000 1.047 229 N CA -0.548 52.679 53.050 0.294 0.000 0.821 229 N CB 2.709 41.368 38.487 0.287 0.000 1.337 229 N HN 0.370 nan 8.380 nan 0.000 0.482 230 V N -1.411 118.564 119.914 0.103 0.000 2.789 230 V HA 1.065 5.221 4.120 0.060 0.000 0.311 230 V C 0.123 175.623 176.094 -0.990 0.000 1.073 230 V CA -0.641 61.409 62.300 -0.417 0.000 0.921 230 V CB 1.415 33.085 31.823 -0.255 0.000 1.009 230 V HN 0.698 nan 8.190 nan 0.000 0.426 231 G N 0.999 108.695 108.800 -1.840 0.000 2.645 231 G HA2 0.670 4.665 3.960 0.060 0.000 0.292 231 G HA3 0.670 4.665 3.960 0.060 0.000 0.292 231 G C -0.094 174.073 174.900 -1.221 0.000 1.415 231 G CA -0.268 44.002 45.100 -1.383 0.000 0.785 231 G HN 1.511 nan 8.290 nan 0.000 0.483 232 G N -0.446 107.861 108.800 -0.822 0.000 4.238 232 G HA2 0.412 4.408 3.960 0.060 0.000 0.292 232 G HA3 0.412 4.408 3.960 0.060 0.000 0.292 232 G C -0.025 174.742 174.900 -0.223 0.000 1.036 232 G CA 0.008 44.628 45.100 -0.801 0.000 0.812 232 G HN 0.838 nan 8.290 nan 0.000 0.489 233 N N -1.321 117.372 118.700 -0.012 0.000 2.619 233 N HA 0.416 5.191 4.740 0.060 0.000 0.294 233 N C 1.271 176.871 175.510 0.150 0.000 1.279 233 N CA -1.127 51.977 53.050 0.091 0.000 0.867 233 N CB 0.674 39.185 38.487 0.040 0.000 1.329 233 N HN -0.252 nan 8.380 nan 0.000 0.557 234 M N -0.381 119.229 119.600 0.018 0.000 2.296 234 M HA -0.067 4.449 4.480 0.060 0.000 0.265 234 M C 0.946 177.246 176.300 0.000 0.000 1.064 234 M CA 1.273 56.496 55.300 -0.127 0.000 1.109 234 M CB -1.340 31.047 32.600 -0.355 0.000 1.396 234 M HN 0.782 nan 8.290 nan 0.000 0.430 235 D N 0.054 120.503 120.400 0.082 0.000 2.117 235 D HA -0.194 4.482 4.640 0.060 0.000 0.197 235 D C 1.864 178.210 176.300 0.076 0.000 0.987 235 D CA 1.196 55.247 54.000 0.085 0.000 0.829 235 D CB -0.157 40.686 40.800 0.072 0.000 0.961 235 D HN 0.247 nan 8.370 nan 0.000 0.460 236 F N 0.534 120.488 119.950 0.007 0.000 2.113 236 F HA -0.006 4.557 4.527 0.059 0.000 0.297 236 F C 2.244 178.068 175.800 0.040 0.000 1.103 236 F CA 0.963 58.977 58.000 0.024 0.000 1.248 236 F CB -0.296 38.725 39.000 0.035 0.000 0.999 236 F HN 0.003 nan 8.300 nan 0.000 0.475 237 L N 0.153 121.536 121.223 0.268 0.000 2.042 237 L HA -0.307 4.069 4.340 0.060 0.000 0.210 237 L C 2.178 179.063 176.870 0.025 0.000 1.076 237 L CA 2.062 56.960 54.840 0.097 0.000 0.749 237 L CB -0.639 41.336 42.059 -0.140 0.000 0.893 237 L HN 0.246 nan 8.230 nan 0.000 0.432 238 N N -0.079 118.601 118.700 -0.033 0.000 2.120 238 N HA -0.219 4.556 4.740 0.060 0.000 0.188 238 N C 1.832 177.236 175.510 -0.177 0.000 1.024 238 N CA 1.611 54.612 53.050 -0.081 0.000 0.852 238 N CB -0.093 38.419 38.487 0.042 0.000 1.003 238 N HN 0.245 nan 8.380 nan 0.000 0.424 239 M N -0.422 119.072 119.600 -0.178 0.000 2.394 239 M HA -0.026 4.490 4.480 0.060 0.000 0.264 239 M C 1.585 177.729 176.300 -0.259 0.000 1.073 239 M CA 0.695 55.853 55.300 -0.236 0.000 1.111 239 M CB -0.057 32.364 32.600 -0.299 0.000 1.401 239 M HN 0.208 nan 8.290 nan 0.000 0.448 240 L N -0.309 120.775 121.223 -0.231 0.000 2.217 240 L HA -0.084 4.292 4.340 0.060 0.000 0.211 240 L C 1.550 178.303 176.870 -0.195 0.000 1.107 240 L CA 0.519 55.278 54.840 -0.137 0.000 0.783 240 L CB -0.362 41.733 42.059 0.060 0.000 0.919 240 L HN 0.345 nan 8.230 nan 0.000 0.442 269 V N 0.037 119.980 119.914 0.049 0.000 2.628 269 V HA 0.795 4.950 4.120 0.060 0.000 0.306 269 V C -0.767 175.371 176.094 0.074 0.000 1.045 269 V CA -0.503 61.826 62.300 0.048 0.000 0.905 269 V CB 1.516 33.345 31.823 0.009 0.000 0.997 269 V HN 0.949 nan 8.190 nan 0.000 0.436 270 H N 3.313 122.363 119.070 -0.032 0.000 2.771 270 H HA 0.844 5.434 4.556 0.057 0.000 0.361 270 H C -1.488 173.805 175.328 -0.060 0.000 1.108 270 H CA -0.541 55.486 56.048 -0.036 0.000 1.201 270 H CB 1.754 31.503 29.762 -0.022 0.000 1.681 270 H HN 0.655 nan 8.280 nan 0.000 0.534 271 I N 3.595 123.740 120.570 -0.709 0.000 2.800 271 I HA 0.636 4.842 4.170 0.060 0.000 0.294 271 I C -1.058 174.805 176.117 -0.423 0.000 1.538 271 I CA 0.985 62.017 61.300 -0.445 0.000 1.010 271 I CB 1.758 39.596 38.000 -0.268 0.000 1.381 271 I HN 1.038 nan 8.210 nan 0.000 0.462 272 G N 4.714 113.360 108.800 -0.256 0.000 2.339 272 G HA2 0.271 4.267 3.960 0.060 0.000 0.381 272 G HA3 0.271 4.267 3.960 0.060 0.000 0.381 272 G C -3.402 171.420 174.900 -0.129 0.000 1.400 272 G CA -0.846 44.137 45.100 -0.195 0.000 1.002 272 G HN 0.522 nan 8.290 nan 0.000 0.633 273 P HA 0.310 nan 4.420 nan 0.000 0.267 273 P C 0.491 177.782 177.300 -0.015 0.000 1.209 273 P CA 0.211 63.137 63.100 -0.289 0.000 0.763 273 P CB 1.309 32.586 31.700 -0.705 0.000 0.816 274 S N 1.122 116.955 115.700 0.223 0.000 2.384 274 S HA 0.067 4.572 4.470 0.060 0.000 0.217 274 S C 0.388 175.131 174.600 0.239 0.000 1.041 274 S CA 0.786 59.114 58.200 0.214 0.000 0.948 274 S CB 0.059 63.381 63.200 0.204 0.000 0.872 274 S HN 0.520 nan 8.310 nan 0.000 0.512 275 D N -0.420 120.176 120.400 0.327 0.000 2.837 275 D HA 0.242 4.918 4.640 0.060 0.000 0.220 275 D C -1.790 174.585 176.300 0.125 0.000 1.236 275 D CA -0.422 53.711 54.000 0.222 0.000 0.838 275 D CB 1.626 42.467 40.800 0.069 0.000 1.647 275 D HN 0.200 nan 8.370 nan 0.000 0.486 276 H N 1.554 120.657 119.070 0.054 0.000 2.742 276 H HA 0.465 5.058 4.556 0.062 0.000 0.302 276 H C -0.851 174.317 175.328 -0.266 0.000 1.069 276 H CA 0.013 55.975 56.048 -0.144 0.000 1.446 276 H CB 0.626 30.404 29.762 0.026 0.000 1.462 276 H HN -0.068 nan 8.280 nan 0.000 0.499 277 V N 6.974 126.389 119.914 -0.831 0.000 2.284 277 V HA 0.184 4.339 4.120 0.060 0.000 0.274 277 V C 1.551 177.116 176.094 -0.882 0.000 1.023 277 V CA 0.228 62.073 62.300 -0.758 0.000 0.808 277 V CB 0.877 32.161 31.823 -0.898 0.000 1.035 277 V HN 1.167 nan 8.190 nan 0.000 0.445 278 G N 5.021 113.504 108.800 -0.529 0.000 2.732 278 G HA2 -0.273 3.723 3.960 0.060 0.000 0.222 278 G HA3 -0.273 3.723 3.960 0.060 0.000 0.222 278 G C 1.183 175.929 174.900 -0.258 0.000 1.203 278 G CA 1.609 46.532 45.100 -0.294 0.000 0.780 278 G HN 0.927 nan 8.290 nan 0.000 0.621 279 W N 0.557 121.723 121.300 -0.223 0.000 2.632 279 W HA 0.194 4.883 4.660 0.048 0.000 0.248 279 W C 1.589 177.933 176.519 -0.292 0.000 1.259 279 W CA 0.141 57.366 57.345 -0.199 0.000 1.288 279 W CB -0.911 28.463 29.460 -0.143 0.000 1.136 279 W HN 0.203 nan 8.180 nan 0.000 0.640 280 L N 0.883 121.652 121.223 -0.757 0.000 2.217 280 L HA -0.149 4.227 4.340 0.060 0.000 0.211 280 L C 1.276 177.804 176.870 -0.570 0.000 1.107 280 L CA 1.325 55.630 54.840 -0.891 0.000 0.783 280 L CB -0.766 40.542 42.059 -1.251 0.000 0.919 280 L HN -0.150 nan 8.230 nan 0.000 0.442 281 D N -0.456 119.712 120.400 -0.387 0.000 3.528 281 D HA -0.361 4.314 4.640 0.060 0.000 0.163 281 D C 0.696 176.860 176.300 -0.226 0.000 1.069 281 D CA 1.815 55.701 54.000 -0.191 0.000 1.082 281 D CB -0.695 40.106 40.800 0.002 0.000 0.538 281 D HN 0.220 nan 8.370 nan 0.000 0.579 282 D N 0.683 121.051 120.400 -0.054 0.000 2.363 282 D HA -0.000 4.675 4.640 0.060 0.000 0.226 282 D C 0.498 176.678 176.300 -0.201 0.000 1.020 282 D CA 0.511 54.510 54.000 -0.003 0.000 0.892 282 D CB 0.207 41.170 40.800 0.272 0.000 0.900 282 D HN 0.123 nan 8.370 nan 0.000 0.531 283 R N 0.531 120.656 120.500 -0.625 0.000 2.641 283 R HA 0.274 4.650 4.340 0.060 0.000 0.269 283 R C 0.068 176.015 176.300 -0.588 0.000 1.074 283 R CA -0.036 55.583 56.100 -0.803 0.000 1.133 283 R CB 0.861 30.468 30.300 -1.155 0.000 1.029 283 R HN -0.050 nan 8.270 nan 0.000 0.488 284 K N 2.186 122.363 120.400 -0.371 0.000 2.471 284 K HA 0.246 4.602 4.320 0.060 0.000 0.252 284 K C -1.666 174.942 176.600 0.014 0.000 0.938 284 K CA -0.617 55.531 56.287 -0.232 0.000 0.796 284 K CB 1.104 33.578 32.500 -0.043 0.000 1.161 284 K HN 0.359 nan 8.250 nan 0.000 0.425 285 W N 2.330 123.488 121.300 -0.238 0.000 2.529 285 W HA 0.567 5.291 4.660 0.107 0.000 0.321 285 W C -0.555 175.846 176.519 -0.197 0.000 1.047 285 W CA -1.165 56.025 57.345 -0.259 0.000 1.216 285 W CB 1.717 30.992 29.460 -0.309 0.000 1.357 285 W HN 0.641 nan 8.180 nan 0.000 0.489 286 A N 3.979 126.785 122.820 -0.022 0.000 2.304 286 A HA 0.716 5.072 4.320 0.060 0.000 0.314 286 A C -1.922 175.542 177.584 -0.200 0.000 1.187 286 A CA -0.551 51.479 52.037 -0.012 0.000 0.810 286 A CB 0.415 19.450 19.000 0.059 0.000 1.183 286 A HN 0.469 nan 8.150 nan 0.000 0.487 287 Y N 1.857 122.146 120.300 -0.019 0.000 2.342 287 Y HA 0.506 5.044 4.550 -0.019 0.000 0.338 287 Y C 0.066 175.846 175.900 -0.201 0.000 0.965 287 Y CA -0.309 57.732 58.100 -0.098 0.000 1.159 287 Y CB 1.818 40.256 38.460 -0.037 0.000 1.157 287 Y HN 0.408 nan 8.280 nan 0.000 0.486 288 V N 4.704 124.407 119.914 -0.352 0.000 2.735 288 V HA 0.588 4.744 4.120 0.060 0.000 0.310 288 V C -0.704 175.163 176.094 -0.378 0.000 1.061 288 V CA -1.172 60.843 62.300 -0.475 0.000 0.913 288 V CB 2.272 33.507 31.823 -0.979 0.000 1.005 288 V HN 0.687 nan 8.190 nan 0.000 0.428 289 R N 3.209 123.619 120.500 -0.151 0.000 2.575 289 R HA 0.734 5.110 4.340 0.060 0.000 0.293 289 R C -2.232 174.060 176.300 -0.014 0.000 0.983 289 R CA -0.682 55.383 56.100 -0.057 0.000 0.887 289 R CB 1.610 31.903 30.300 -0.011 0.000 1.184 289 R HN 0.559 nan 8.270 nan 0.000 0.445 290 L N 3.438 124.660 121.223 -0.001 0.000 2.333 290 L HA 0.455 4.831 4.340 0.060 0.000 0.280 290 L C -0.544 176.383 176.870 0.094 0.000 1.004 290 L CA -0.205 54.616 54.840 -0.032 0.000 0.820 290 L CB 1.923 43.811 42.059 -0.286 0.000 1.247 290 L HN 0.588 nan 8.230 nan 0.000 0.416 291 E N 2.014 122.280 120.200 0.110 0.000 2.191 291 E HA 0.726 5.112 4.350 0.060 0.000 0.263 291 E C -0.334 176.384 176.600 0.196 0.000 0.881 291 E CA -0.573 55.917 56.400 0.150 0.000 0.757 291 E CB 2.320 32.074 29.700 0.090 0.000 1.147 291 E HN 0.738 nan 8.360 nan 0.000 0.414 292 G N 2.157 111.103 108.800 0.244 0.000 2.949 292 G HA2 0.631 4.627 3.960 0.060 0.000 0.285 292 G HA3 0.631 4.627 3.960 0.060 0.000 0.285 292 G C -0.954 174.004 174.900 0.096 0.000 1.395 292 G CA -0.786 44.442 45.100 0.213 0.000 0.901 292 G HN 0.305 nan 8.290 nan 0.000 0.519 293 R N -0.547 119.990 120.500 0.061 0.000 2.561 293 R HA 0.677 5.053 4.340 0.060 0.000 0.297 293 R C -0.087 176.212 176.300 -0.003 0.000 0.969 293 R CA -0.457 55.655 56.100 0.020 0.000 0.879 293 R CB 2.129 32.438 30.300 0.016 0.000 1.178 293 R HN 0.720 nan 8.270 nan 0.000 0.445 294 A N 2.517 125.332 122.820 -0.009 0.000 2.452 294 A HA 0.488 4.844 4.320 0.060 0.000 0.285 294 A C -0.659 176.962 177.584 0.063 0.000 1.209 294 A CA -0.622 51.422 52.037 0.011 0.000 0.940 294 A CB 0.148 19.146 19.000 -0.004 0.000 1.440 294 A HN 0.680 nan 8.150 nan 0.000 0.480 295 F N 0.675 120.603 119.950 -0.037 0.000 2.604 295 F HA 0.307 4.869 4.527 0.058 0.000 0.390 295 F C 1.474 177.263 175.800 -0.017 0.000 1.053 295 F CA 1.771 59.757 58.000 -0.024 0.000 1.256 295 F CB -0.006 38.979 39.000 -0.024 0.000 0.996 295 F HN 1.346 nan 8.300 nan 0.000 0.564 296 G N 3.923 112.282 108.800 -0.734 0.000 2.148 296 G HA2 -0.317 3.678 3.960 0.060 0.000 0.254 296 G HA3 -0.317 3.678 3.960 0.060 0.000 0.254 296 G C 0.211 174.984 174.900 -0.211 0.000 0.981 296 G CA 0.148 44.943 45.100 -0.509 0.000 0.670 296 G HN 1.017 nan 8.290 nan 0.000 0.528 297 D N -2.064 118.247 120.400 -0.149 0.000 2.870 297 D HA -0.166 4.510 4.640 0.060 0.000 0.228 297 D C 0.754 177.032 176.300 -0.038 0.000 1.147 297 D CA 1.213 55.170 54.000 -0.072 0.000 0.757 297 D CB -1.587 39.171 40.800 -0.070 0.000 1.091 297 D HN 0.750 nan 8.370 nan 0.000 0.429 298 V N 0.933 120.833 119.914 -0.024 0.000 2.555 298 V HA 0.186 4.342 4.120 0.060 0.000 0.286 298 V C -1.662 174.436 176.094 0.006 0.000 1.044 298 V CA -0.941 61.360 62.300 0.001 0.000 1.026 298 V CB 1.113 32.951 31.823 0.026 0.000 0.981 298 V HN -0.080 nan 8.190 nan 0.000 0.480 299 P HA 0.253 nan 4.420 nan 0.000 0.268 299 P C -0.787 176.524 177.300 0.019 0.000 1.204 299 P CA 0.027 63.140 63.100 0.022 0.000 0.768 299 P CB 0.478 32.192 31.700 0.025 0.000 0.842 300 L N 3.822 125.061 121.223 0.027 0.000 2.482 300 L HA 0.445 4.821 4.340 0.060 0.000 0.269 300 L C -1.126 175.799 176.870 0.092 0.000 0.967 300 L CA -0.467 54.379 54.840 0.010 0.000 0.851 300 L CB 1.204 43.207 42.059 -0.093 0.000 1.242 300 L HN 0.318 nan 8.230 nan 0.000 0.404 301 N N 4.634 123.401 118.700 0.111 0.000 2.328 301 N HA 0.675 5.451 4.740 0.060 0.000 0.299 301 N C -1.678 173.952 175.510 0.201 0.000 1.179 301 N CA -0.589 52.562 53.050 0.169 0.000 0.793 301 N CB 2.958 41.509 38.487 0.108 0.000 1.366 301 N HN 0.374 nan 8.380 nan 0.000 0.493 302 L N 0.429 121.788 121.223 0.227 0.000 2.516 302 L HA 0.428 4.803 4.340 0.060 0.000 0.267 302 L C -0.985 175.985 176.870 0.167 0.000 0.957 302 L CA -0.301 54.671 54.840 0.221 0.000 0.860 302 L CB 1.750 43.998 42.059 0.315 0.000 1.265 302 L HN 0.657 nan 8.230 nan 0.000 0.403 303 E N 3.703 123.993 120.200 0.150 0.000 2.248 303 E HA 0.648 5.034 4.350 0.060 0.000 0.267 303 E C -1.895 174.806 176.600 0.169 0.000 0.877 303 E CA -0.562 55.894 56.400 0.094 0.000 0.759 303 E CB 1.590 31.327 29.700 0.062 0.000 1.182 303 E HN 0.542 nan 8.360 nan 0.000 0.418 304 Y N 1.194 121.514 120.300 0.033 0.000 2.655 304 Y HA 0.596 5.172 4.550 0.044 0.000 0.336 304 Y C -1.600 174.271 175.900 -0.048 0.000 1.154 304 Y CA -1.302 56.794 58.100 -0.007 0.000 1.055 304 Y CB 1.342 39.790 38.460 -0.019 0.000 1.295 304 Y HN 0.331 nan 8.280 nan 0.000 0.465 305 K N 2.452 122.921 120.400 0.116 0.000 2.541 305 K HA 0.567 4.923 4.320 0.060 0.000 0.250 305 K C -2.395 174.154 176.600 -0.087 0.000 0.950 305 K CA -0.804 55.373 56.287 -0.183 0.000 0.805 305 K CB 1.880 34.135 32.500 -0.409 0.000 1.166 305 K HN 0.835 nan 8.250 nan 0.000 0.430 306 L N 3.838 125.029 121.223 -0.053 0.000 2.282 306 L HA 0.403 4.779 4.340 0.060 0.000 0.288 306 L C -1.068 175.740 176.870 -0.102 0.000 1.033 306 L CA 0.198 55.025 54.840 -0.021 0.000 0.807 306 L CB 1.343 43.460 42.059 0.097 0.000 1.209 306 L HN 0.607 nan 8.230 nan 0.000 0.423 307 E N 5.386 125.516 120.200 -0.117 0.000 2.129 307 E HA 0.575 4.960 4.350 0.060 0.000 0.268 307 E C -1.054 175.573 176.600 0.045 0.000 0.900 307 E CA -0.620 55.743 56.400 -0.063 0.000 0.755 307 E CB 2.049 31.600 29.700 -0.248 0.000 1.117 307 E HN 0.547 nan 8.360 nan 0.000 0.410 308 V N -0.400 119.561 119.914 0.078 0.000 3.130 308 V HA 0.585 4.741 4.120 0.060 0.000 0.310 308 V C -1.576 174.500 176.094 -0.030 0.000 1.158 308 V CA -1.173 61.167 62.300 0.066 0.000 1.029 308 V CB 1.557 33.427 31.823 0.078 0.000 1.057 308 V HN 0.651 nan 8.190 nan 0.000 0.436 309 W N 1.806 123.131 121.300 0.042 0.000 2.288 309 W HA 0.482 5.183 4.660 0.068 0.000 0.325 309 W C 1.102 177.620 176.519 -0.002 0.000 1.019 309 W CA 0.204 57.555 57.345 0.010 0.000 1.403 309 W CB 1.414 30.875 29.460 0.002 0.000 1.226 309 W HN 0.924 nan 8.180 nan 0.000 0.391 310 D N 0.901 121.378 120.400 0.128 0.000 2.127 310 D HA -0.224 4.452 4.640 0.060 0.000 0.190 310 D C 1.947 178.297 176.300 0.084 0.000 1.000 310 D CA 2.107 56.158 54.000 0.086 0.000 0.839 310 D CB 0.093 40.921 40.800 0.047 0.000 0.955 310 D HN 0.238 nan 8.370 nan 0.000 0.446 311 S N 0.164 115.914 115.700 0.083 0.000 2.356 311 S HA -0.087 4.419 4.470 0.060 0.000 0.223 311 S C -0.907 173.703 174.600 0.017 0.000 1.032 311 S CA 1.493 59.703 58.200 0.017 0.000 1.005 311 S CB -0.968 62.217 63.200 -0.024 0.000 0.867 311 S HN 0.328 nan 8.310 nan 0.000 0.449 312 P HA -0.014 nan 4.420 nan 0.000 0.222 312 P C 0.884 178.212 177.300 0.047 0.000 1.147 312 P CA 0.758 63.873 63.100 0.025 0.000 0.790 312 P CB -0.156 31.547 31.700 0.005 0.000 0.780 313 N N -1.089 117.653 118.700 0.070 0.000 2.585 313 N HA -0.053 4.723 4.740 0.060 0.000 0.188 313 N C 0.842 176.373 175.510 0.035 0.000 1.102 313 N CA 0.993 54.079 53.050 0.060 0.000 0.920 313 N CB -0.317 38.211 38.487 0.069 0.000 0.963 313 N HN -0.038 nan 8.380 nan 0.000 0.447 314 S N -1.722 113.996 115.700 0.030 0.000 2.687 314 S HA 0.340 4.846 4.470 0.060 0.000 0.247 314 S C 1.550 176.173 174.600 0.037 0.000 1.050 314 S CA 0.052 58.267 58.200 0.025 0.000 1.063 314 S CB 0.530 63.747 63.200 0.028 0.000 1.039 314 S HN 0.396 nan 8.310 nan 0.000 0.580 315 A N 1.868 124.711 122.820 0.039 0.000 1.908 315 A HA 0.032 4.388 4.320 0.060 0.000 0.218 315 A C 2.188 179.813 177.584 0.068 0.000 1.181 315 A CA 1.972 54.045 52.037 0.060 0.000 0.627 315 A CB -1.358 17.672 19.000 0.051 0.000 0.818 315 A HN 0.503 nan 8.150 nan 0.000 0.445 316 G N -0.618 108.216 108.800 0.056 0.000 2.422 316 G HA2 -0.093 3.902 3.960 0.060 0.000 0.218 316 G HA3 -0.093 3.902 3.960 0.060 0.000 0.218 316 G C 1.487 176.395 174.900 0.013 0.000 1.146 316 G CA 1.278 46.402 45.100 0.039 0.000 0.769 316 G HN 0.357 nan 8.290 nan 0.000 0.547 317 V N 1.553 121.471 119.914 0.006 0.000 2.343 317 V HA -0.140 4.015 4.120 0.060 0.000 0.247 317 V C 2.766 178.842 176.094 -0.031 0.000 1.051 317 V CA 1.030 63.319 62.300 -0.018 0.000 1.036 317 V CB -0.392 31.410 31.823 -0.035 0.000 0.654 317 V HN 0.257 nan 8.190 nan 0.000 0.451 318 I N -0.137 120.432 120.570 -0.002 0.000 2.226 318 I HA -0.212 3.994 4.170 0.060 0.000 0.245 318 I C 2.387 178.479 176.117 -0.042 0.000 1.100 318 I CA 1.906 63.201 61.300 -0.007 0.000 1.374 318 I CB -0.783 37.269 38.000 0.085 0.000 1.057 318 I HN 0.279 nan 8.210 nan 0.000 0.413 319 I N 0.671 121.232 120.570 -0.014 0.000 2.286 319 I HA -0.306 3.899 4.170 0.060 0.000 0.248 319 I C 2.052 178.058 176.117 -0.185 0.000 1.115 319 I CA 1.304 62.577 61.300 -0.045 0.000 1.392 319 I CB -0.379 37.633 38.000 0.020 0.000 1.065 319 I HN 0.198 nan 8.210 nan 0.000 0.418 320 D N 0.899 121.169 120.400 -0.216 0.000 2.149 320 D HA -0.081 4.594 4.640 0.060 0.000 0.201 320 D C 2.283 178.251 176.300 -0.554 0.000 0.972 320 D CA 1.392 55.090 54.000 -0.503 0.000 0.835 320 D CB -0.104 40.591 40.800 -0.176 0.000 0.966 320 D HN 0.317 nan 8.370 nan 0.000 0.476 321 A N 0.718 123.384 122.820 -0.257 0.000 1.877 321 A HA -0.140 4.216 4.320 0.060 0.000 0.216 321 A C 2.533 179.999 177.584 -0.197 0.000 1.186 321 A CA 1.182 53.107 52.037 -0.187 0.000 0.620 321 A CB -0.830 18.090 19.000 -0.133 0.000 0.822 321 A HN 0.128 nan 8.150 nan 0.000 0.443 322 V N 0.017 119.814 119.914 -0.194 0.000 2.287 322 V HA -0.319 3.837 4.120 0.060 0.000 0.248 322 V C 2.713 178.699 176.094 -0.180 0.000 1.053 322 V CA 2.536 64.736 62.300 -0.167 0.000 1.027 322 V CB -0.797 30.944 31.823 -0.137 0.000 0.646 322 V HN 0.574 nan 8.190 nan 0.000 0.447 323 R N 0.094 120.440 120.500 -0.257 0.000 2.115 323 R HA 0.037 4.412 4.340 0.060 0.000 0.226 323 R C 2.360 178.690 176.300 0.050 0.000 1.100 323 R CA 1.257 57.261 56.100 -0.159 0.000 0.980 323 R CB -0.639 29.573 30.300 -0.146 0.000 0.875 323 R HN 0.522 nan 8.270 nan 0.000 0.445 324 A N 1.248 124.033 122.820 -0.058 0.000 1.902 324 A HA -0.075 4.281 4.320 0.060 0.000 0.217 324 A C 2.352 180.106 177.584 0.283 0.000 1.181 324 A CA 1.620 53.873 52.037 0.360 0.000 0.623 324 A CB -0.758 18.371 19.000 0.216 0.000 0.818 324 A HN 0.365 nan 8.150 nan 0.000 0.443 325 A N -0.717 122.151 122.820 0.080 0.000 1.972 325 A HA -0.126 4.230 4.320 0.060 0.000 0.219 325 A C 2.148 179.791 177.584 0.099 0.000 1.169 325 A CA 1.867 53.943 52.037 0.065 0.000 0.635 325 A CB -0.340 18.650 19.000 -0.015 0.000 0.810 325 A HN 0.317 nan 8.150 nan 0.000 0.446 326 K N 0.139 120.571 120.400 0.054 0.000 2.057 326 K HA -0.013 4.343 4.320 0.060 0.000 0.206 326 K C 1.800 178.500 176.600 0.166 0.000 1.050 326 K CA 1.331 57.624 56.287 0.010 0.000 0.935 326 K CB -0.484 31.862 32.500 -0.256 0.000 0.715 326 K HN 0.578 nan 8.250 nan 0.000 0.439 327 I N 0.782 121.532 120.570 0.299 0.000 2.179 327 I HA -0.276 3.929 4.170 0.060 0.000 0.242 327 I C 2.383 178.644 176.117 0.241 0.000 1.088 327 I CA 1.226 62.702 61.300 0.294 0.000 1.357 327 I CB -0.371 37.787 38.000 0.264 0.000 1.051 327 I HN 0.079 nan 8.210 nan 0.000 0.409 328 A N 0.607 123.661 122.820 0.390 0.000 1.940 328 A HA -0.278 4.077 4.320 0.060 0.000 0.219 328 A C 2.384 180.089 177.584 0.200 0.000 1.176 328 A CA 1.993 54.243 52.037 0.355 0.000 0.631 328 A CB -0.535 18.668 19.000 0.338 0.000 0.814 328 A HN 0.368 nan 8.150 nan 0.000 0.446 329 K N -0.540 119.960 120.400 0.166 0.000 2.057 329 K HA -0.171 4.185 4.320 0.060 0.000 0.206 329 K C 1.213 177.878 176.600 0.108 0.000 1.050 329 K CA 1.486 57.847 56.287 0.123 0.000 0.935 329 K CB -0.182 32.378 32.500 0.100 0.000 0.715 329 K HN 0.368 nan 8.250 nan 0.000 0.439 330 D N 0.531 121.003 120.400 0.120 0.000 2.182 330 D HA -0.144 4.532 4.640 0.060 0.000 0.201 330 D C 1.623 177.967 176.300 0.073 0.000 0.986 330 D CA 1.137 55.199 54.000 0.103 0.000 0.847 330 D CB 0.018 40.894 40.800 0.127 0.000 0.942 330 D HN 0.270 nan 8.370 nan 0.000 0.467 331 R N -0.499 120.047 120.500 0.076 0.000 2.297 331 R HA 0.202 4.577 4.340 0.060 0.000 0.197 331 R C 1.264 177.605 176.300 0.067 0.000 0.943 331 R CA 0.522 56.656 56.100 0.057 0.000 1.038 331 R CB 0.364 30.694 30.300 0.050 0.000 0.957 331 R HN 0.087 nan 8.270 nan 0.000 0.484 332 G N 1.868 110.717 108.800 0.080 0.000 2.221 332 G HA2 -0.270 3.726 3.960 0.060 0.000 0.265 332 G HA3 -0.270 3.726 3.960 0.060 0.000 0.265 332 G C 0.018 174.970 174.900 0.085 0.000 1.041 332 G CA -0.068 45.078 45.100 0.076 0.000 0.807 332 G HN 0.267 nan 8.290 nan 0.000 0.502 333 I N 1.481 122.117 120.570 0.109 0.000 2.307 333 I HA 0.505 4.711 4.170 0.060 0.000 0.289 333 I C 1.264 177.457 176.117 0.125 0.000 1.021 333 I CA -0.190 61.180 61.300 0.117 0.000 1.224 333 I CB 1.136 39.225 38.000 0.149 0.000 1.376 333 I HN 0.165 nan 8.210 nan 0.000 0.470 334 G N 3.624 112.492 108.800 0.114 0.000 2.543 334 G HA2 0.674 4.670 3.960 0.060 0.000 0.290 334 G HA3 0.674 4.670 3.960 0.060 0.000 0.290 334 G C 0.122 175.102 174.900 0.133 0.000 1.310 334 G CA 0.058 45.240 45.100 0.137 0.000 1.025 334 G HN 0.965 nan 8.290 nan 0.000 0.502 335 G N -1.071 107.837 108.800 0.180 0.000 2.760 335 G HA2 -0.048 3.948 3.960 0.060 0.000 0.246 335 G HA3 -0.048 3.948 3.960 0.060 0.000 0.246 335 G C -2.991 171.941 174.900 0.053 0.000 1.359 335 G CA -0.406 44.783 45.100 0.149 0.000 0.861 335 G HN 0.711 nan 8.290 nan 0.000 0.541 336 P HA 0.354 nan 4.420 nan 0.000 0.268 336 P C 0.259 177.531 177.300 -0.047 0.000 1.204 336 P CA -0.376 62.697 63.100 -0.044 0.000 0.768 336 P CB 0.964 32.650 31.700 -0.023 0.000 0.842 337 V N 6.025 125.884 119.914 -0.092 0.000 2.352 337 V HA -0.019 4.137 4.120 0.060 0.000 0.253 337 V C 1.855 177.850 176.094 -0.165 0.000 1.083 337 V CA 0.099 62.298 62.300 -0.169 0.000 0.993 337 V CB -0.457 31.214 31.823 -0.254 0.000 1.111 337 V HN 0.527 nan 8.190 nan 0.000 0.490 338 I N 6.432 126.932 120.570 -0.117 0.000 2.091 338 I HA -0.131 4.075 4.170 0.060 0.000 0.239 338 I C 0.099 176.171 176.117 -0.075 0.000 1.061 338 I CA 1.816 63.072 61.300 -0.072 0.000 1.317 338 I CB -2.228 35.752 38.000 -0.033 0.000 1.031 338 I HN 0.452 nan 8.210 nan 0.000 0.401 339 P HA -0.110 nan 4.420 nan 0.000 0.215 339 P C 1.747 179.033 177.300 -0.024 0.000 1.157 339 P CA 2.127 65.191 63.100 -0.060 0.000 0.868 339 P CB -0.053 31.601 31.700 -0.077 0.000 0.788 340 A N -0.686 122.063 122.820 -0.118 0.000 1.877 340 A HA -0.177 4.178 4.320 0.060 0.000 0.216 340 A C 2.371 179.959 177.584 0.007 0.000 1.186 340 A CA 2.266 54.288 52.037 -0.025 0.000 0.620 340 A CB -1.558 17.371 19.000 -0.118 0.000 0.822 340 A HN 0.125 nan 8.150 nan 0.000 0.443 341 S N -0.199 115.477 115.700 -0.039 0.000 2.368 341 S HA 0.003 4.509 4.470 0.060 0.000 0.224 341 S C 2.302 176.905 174.600 0.006 0.000 1.029 341 S CA 1.080 59.265 58.200 -0.026 0.000 0.988 341 S CB -0.450 62.726 63.200 -0.040 0.000 0.838 341 S HN 0.792 nan 8.310 nan 0.000 0.462 342 A N 0.162 122.999 122.820 0.027 0.000 1.933 342 A HA -0.122 4.233 4.320 0.060 0.000 0.218 342 A C 1.987 179.632 177.584 0.102 0.000 1.175 342 A CA 1.516 53.585 52.037 0.054 0.000 0.628 342 A CB -0.706 18.329 19.000 0.058 0.000 0.814 342 A HN 0.584 nan 8.150 nan 0.000 0.444 343 Y N -0.400 119.898 120.300 -0.005 0.000 2.397 343 Y HA 0.232 4.818 4.550 0.060 0.000 0.292 343 Y C 1.608 177.514 175.900 0.010 0.000 1.115 343 Y CA 0.997 59.103 58.100 0.010 0.000 1.208 343 Y CB 0.143 38.618 38.460 0.026 0.000 1.046 343 Y HN 0.172 nan 8.280 nan 0.000 0.552 344 L N -0.517 120.664 121.223 -0.070 0.000 2.590 344 L HA 0.174 4.550 4.340 0.060 0.000 0.227 344 L C -0.073 176.735 176.870 -0.102 0.000 1.099 344 L CA 0.006 54.766 54.840 -0.132 0.000 0.872 344 L CB 0.079 42.113 42.059 -0.041 0.000 1.088 344 L HN 0.002 nan 8.230 nan 0.000 0.479 345 M N -0.552 119.007 119.600 -0.067 0.000 2.598 345 M HA 0.291 4.807 4.480 0.060 0.000 0.317 345 M C 0.533 176.816 176.300 -0.029 0.000 1.179 345 M CA -0.248 55.026 55.300 -0.043 0.000 0.936 345 M CB 2.176 34.761 32.600 -0.026 0.000 1.713 345 M HN -0.123 nan 8.290 nan 0.000 0.460 346 K N 0.388 120.783 120.400 -0.010 0.000 2.116 346 K HA 0.074 4.430 4.320 0.060 0.000 0.203 346 K C 0.210 176.829 176.600 0.032 0.000 1.052 346 K CA 0.858 57.149 56.287 0.006 0.000 0.952 346 K CB 0.267 32.776 32.500 0.015 0.000 0.729 346 K HN 0.466 nan 8.250 nan 0.000 0.446 347 S N 2.517 118.254 115.700 0.061 0.000 2.150 347 S HA 0.240 4.745 4.470 0.060 0.000 0.171 347 S C -2.493 172.135 174.600 0.047 0.000 1.620 347 S CA -1.178 57.069 58.200 0.080 0.000 1.190 347 S CB 1.163 64.508 63.200 0.242 0.000 1.102 347 S HN 0.097 nan 8.310 nan 0.000 0.464 348 P HA 0.336 nan 4.420 nan 0.000 0.278 348 P C -2.389 174.905 177.300 -0.010 0.000 1.258 348 P CA -1.543 61.559 63.100 0.002 0.000 0.811 348 P CB 0.741 32.442 31.700 0.001 0.000 1.063 349 P HA -0.071 nan 4.420 nan 0.000 0.215 349 P C 0.252 177.544 177.300 -0.014 0.000 1.153 349 P CA 1.823 64.919 63.100 -0.008 0.000 0.853 349 P CB 0.215 31.915 31.700 0.001 0.000 0.788 350 E N -0.465 119.729 120.200 -0.009 0.000 2.246 350 E HA 0.209 4.594 4.350 0.060 0.000 0.266 350 E C -0.415 176.185 176.600 -0.000 0.000 0.880 350 E CA -0.538 55.858 56.400 -0.006 0.000 0.762 350 E CB 1.314 31.014 29.700 -0.000 0.000 1.180 350 E HN 0.072 nan 8.360 nan 0.000 0.416 351 Q N 2.300 122.099 119.800 -0.002 0.000 2.314 351 Q HA 0.437 4.813 4.340 0.060 0.000 0.258 351 Q C -0.159 175.850 176.000 0.015 0.000 0.954 351 Q CA 0.053 55.860 55.803 0.006 0.000 0.890 351 Q CB 1.134 29.872 28.738 0.000 0.000 1.210 351 Q HN 0.429 nan 8.270 nan 0.000 0.410 352 L N 3.022 124.261 121.223 0.027 0.000 2.472 352 L HA 0.401 4.777 4.340 0.060 0.000 0.260 352 L C -2.393 174.506 176.870 0.049 0.000 0.963 352 L CA -2.186 52.675 54.840 0.035 0.000 0.829 352 L CB 2.398 44.480 42.059 0.038 0.000 1.348 352 L HN 0.358 nan 8.230 nan 0.000 0.408 353 P HA 0.033 nan 4.420 nan 0.000 0.266 353 P C -0.133 177.217 177.300 0.084 0.000 1.195 353 P CA -0.131 63.001 63.100 0.053 0.000 0.768 353 P CB 0.639 32.362 31.700 0.039 0.000 0.838 354 D N 2.070 122.536 120.400 0.111 0.000 2.126 354 D HA -0.211 4.465 4.640 0.060 0.000 0.190 354 D C 1.320 177.730 176.300 0.183 0.000 1.001 354 D CA 1.866 55.993 54.000 0.212 0.000 0.841 354 D CB -0.455 40.467 40.800 0.202 0.000 0.949 354 D HN 0.566 nan 8.370 nan 0.000 0.446 355 D N 0.559 121.015 120.400 0.093 0.000 2.144 355 D HA -0.149 4.527 4.640 0.060 0.000 0.199 355 D C 2.249 178.539 176.300 -0.017 0.000 0.984 355 D CA 0.621 54.633 54.000 0.021 0.000 0.834 355 D CB -0.862 39.949 40.800 0.019 0.000 0.955 355 D HN 0.316 nan 8.370 nan 0.000 0.465 356 I N 0.768 121.344 120.570 0.011 0.000 2.252 356 I HA -0.167 4.039 4.170 0.060 0.000 0.245 356 I C 2.588 178.702 176.117 -0.006 0.000 1.102 356 I CA 1.047 62.347 61.300 0.001 0.000 1.385 356 I CB -0.342 37.667 38.000 0.015 0.000 1.064 356 I HN 0.059 nan 8.210 nan 0.000 0.414 357 A N 0.704 123.540 122.820 0.027 0.000 1.933 357 A HA -0.235 4.120 4.320 0.060 0.000 0.218 357 A C 2.434 179.977 177.584 -0.069 0.000 1.175 357 A CA 1.575 53.640 52.037 0.046 0.000 0.628 357 A CB -0.604 18.491 19.000 0.159 0.000 0.814 357 A HN 0.331 nan 8.150 nan 0.000 0.444 358 R N -0.519 119.832 120.500 -0.248 0.000 2.075 358 R HA -0.062 4.314 4.340 0.060 0.000 0.232 358 R C 2.325 178.452 176.300 -0.288 0.000 1.126 358 R CA 1.330 57.056 56.100 -0.624 0.000 0.963 358 R CB -0.360 29.495 30.300 -0.742 0.000 0.858 358 R HN 0.441 nan 8.270 nan 0.000 0.435 359 A N 0.614 123.341 122.820 -0.155 0.000 1.898 359 A HA -0.182 4.173 4.320 0.060 0.000 0.216 359 A C 2.014 179.572 177.584 -0.042 0.000 1.181 359 A CA 1.252 53.239 52.037 -0.083 0.000 0.620 359 A CB -0.398 18.572 19.000 -0.050 0.000 0.819 359 A HN 0.460 nan 8.150 nan 0.000 0.442 360 Q N -1.238 118.546 119.800 -0.027 0.000 2.167 360 Q HA -0.126 4.249 4.340 0.060 0.000 0.202 360 Q C 2.009 178.040 176.000 0.052 0.000 0.970 360 Q CA 1.292 57.104 55.803 0.016 0.000 0.855 360 Q CB -0.250 28.498 28.738 0.018 0.000 0.911 360 Q HN 0.574 nan 8.270 nan 0.000 0.438 361 L N 1.078 122.312 121.223 0.018 0.000 2.109 361 L HA -0.126 4.250 4.340 0.060 0.000 0.207 361 L C 1.911 178.844 176.870 0.105 0.000 1.086 361 L CA 1.728 56.620 54.840 0.087 0.000 0.760 361 L CB -0.269 41.825 42.059 0.058 0.000 0.910 361 L HN 0.068 nan 8.230 nan 0.000 0.437 362 E N 0.056 120.260 120.200 0.008 0.000 2.106 362 E HA -0.211 4.175 4.350 0.060 0.000 0.192 362 E C 2.009 178.603 176.600 -0.010 0.000 0.984 362 E CA 1.340 57.733 56.400 -0.013 0.000 0.806 362 E CB -0.050 29.634 29.700 -0.027 0.000 0.750 362 E HN 0.680 nan 8.360 nan 0.000 0.458 363 E N 0.038 120.253 120.200 0.024 0.000 2.107 363 E HA -0.139 4.247 4.350 0.060 0.000 0.191 363 E C 1.930 178.557 176.600 0.045 0.000 0.982 363 E CA 0.530 56.942 56.400 0.020 0.000 0.809 363 E CB -0.271 29.449 29.700 0.033 0.000 0.756 363 E HN 0.169 nan 8.360 nan 0.000 0.459 364 F N 1.919 121.852 119.950 -0.028 0.000 2.126 364 F HA -0.204 4.359 4.527 0.060 0.000 0.299 364 F C 1.978 177.764 175.800 -0.024 0.000 1.096 364 F CA 1.337 59.335 58.000 -0.003 0.000 1.255 364 F CB -0.146 38.875 39.000 0.035 0.000 0.997 364 F HN -0.111 nan 8.300 nan 0.000 0.479 365 I N 0.393 120.917 120.570 -0.077 0.000 2.163 365 I HA -0.345 3.861 4.170 0.060 0.000 0.243 365 I C 2.402 178.344 176.117 -0.292 0.000 1.085 365 I CA 1.796 62.939 61.300 -0.262 0.000 1.347 365 I CB -0.576 37.214 38.000 -0.351 0.000 1.044 365 I HN 0.166 nan 8.210 nan 0.000 0.408 366 I N 0.225 120.667 120.570 -0.214 0.000 2.361 366 I HA -0.085 4.121 4.170 0.060 0.000 0.251 366 I C 1.330 177.338 176.117 -0.182 0.000 1.133 366 I CA 0.804 61.995 61.300 -0.183 0.000 1.413 366 I CB -0.884 37.039 38.000 -0.130 0.000 1.073 366 I HN 0.493 nan 8.210 nan 0.000 0.424 367 G N 0.000 108.678 108.800 -0.204 0.000 5.446 367 G HA2 0.000 3.996 3.960 0.060 0.000 0.244 367 G HA3 0.000 3.996 3.960 0.060 0.000 0.244 367 G CA 0.000 44.982 45.100 -0.197 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925