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 1zdq_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLM HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGGNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAFEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.698 174.700 -0.003 0.000 1.109 5 T CA 0.000 62.104 62.100 0.006 0.000 1.349 5 T CB 0.000 68.869 68.868 0.001 0.000 0.612 6 A N 0.521 123.335 122.820 -0.009 0.000 1.898 6 A HA 0.437 4.759 4.320 0.003 0.000 0.216 6 A C 2.589 180.154 177.584 -0.032 0.000 1.181 6 A CA 2.249 54.274 52.037 -0.020 0.000 0.620 6 A CB -1.522 17.468 19.000 -0.016 0.000 0.819 6 A HN 1.635 nan 8.150 nan 0.000 0.442 7 A N -0.206 122.599 122.820 -0.025 0.000 1.930 7 A HA -0.147 4.175 4.320 0.003 0.000 0.217 7 A C 1.894 179.457 177.584 -0.036 0.000 1.175 7 A CA 1.644 53.663 52.037 -0.029 0.000 0.627 7 A CB -0.469 18.518 19.000 -0.021 0.000 0.815 7 A HN 0.637 nan 8.150 nan 0.000 0.443 8 E N -0.314 119.869 120.200 -0.029 0.000 2.072 8 E HA -0.123 4.229 4.350 0.003 0.000 0.191 8 E C 1.833 178.403 176.600 -0.050 0.000 0.985 8 E CA 1.215 57.599 56.400 -0.027 0.000 0.801 8 E CB -0.254 29.442 29.700 -0.007 0.000 0.750 8 E HN 0.711 nan 8.360 nan 0.000 0.452 9 I N 1.042 121.568 120.570 -0.073 0.000 2.252 9 I HA -0.229 3.943 4.170 0.003 0.000 0.245 9 I C 2.507 178.517 176.117 -0.178 0.000 1.102 9 I CA 0.875 62.078 61.300 -0.163 0.000 1.385 9 I CB -0.276 37.603 38.000 -0.201 0.000 1.064 9 I HN 0.069 nan 8.210 nan 0.000 0.414 10 A N 0.689 123.436 122.820 -0.122 0.000 2.019 10 A HA -0.093 4.229 4.320 0.003 0.000 0.219 10 A C 2.398 179.930 177.584 -0.087 0.000 1.164 10 A CA 1.768 53.742 52.037 -0.103 0.000 0.644 10 A CB -0.626 18.330 19.000 -0.073 0.000 0.805 10 A HN 0.442 nan 8.150 nan 0.000 0.449 11 A N -0.852 121.924 122.820 -0.073 0.000 2.169 11 A HA 0.404 4.726 4.320 0.003 0.000 0.212 11 A C 0.918 178.467 177.584 -0.058 0.000 1.153 11 A CA -0.215 51.788 52.037 -0.056 0.000 0.756 11 A CB -0.323 18.653 19.000 -0.040 0.000 0.813 11 A HN 0.430 nan 8.150 nan 0.000 0.471 12 L N 1.706 122.883 121.223 -0.076 0.000 2.485 12 L HA 0.158 4.500 4.340 0.003 0.000 0.275 12 L C -1.876 174.954 176.870 -0.067 0.000 1.207 12 L CA -1.598 53.203 54.840 -0.065 0.000 0.855 12 L CB 0.228 42.239 42.059 -0.080 0.000 1.114 12 L HN 0.154 nan 8.230 nan 0.000 0.485 13 P HA 0.144 nan 4.420 nan 0.000 0.269 13 P C -0.995 176.267 177.300 -0.063 0.000 1.215 13 P CA -0.318 62.751 63.100 -0.050 0.000 0.780 13 P CB 0.631 32.308 31.700 -0.039 0.000 0.898 14 R N 1.074 121.532 120.500 -0.069 0.000 2.437 14 R HA 0.418 4.760 4.340 0.003 0.000 0.310 14 R C -0.190 176.058 176.300 -0.087 0.000 0.955 14 R CA -0.378 55.672 56.100 -0.084 0.000 0.851 14 R CB 1.291 31.540 30.300 -0.085 0.000 1.161 14 R HN 0.445 nan 8.270 nan 0.000 0.446 15 Q N 2.666 122.400 119.800 -0.111 0.000 2.310 15 Q HA 0.339 4.681 4.340 0.003 0.000 0.270 15 Q C -1.072 174.813 176.000 -0.192 0.000 1.025 15 Q CA -0.765 54.965 55.803 -0.121 0.000 0.772 15 Q CB 1.363 30.042 28.738 -0.098 0.000 1.253 15 Q HN 0.383 nan 8.270 nan 0.000 0.450 16 K N 1.879 122.178 120.400 -0.168 0.000 2.205 16 K HA 0.460 4.782 4.320 0.003 0.000 0.279 16 K C -0.960 175.508 176.600 -0.220 0.000 1.027 16 K CA -0.422 55.739 56.287 -0.210 0.000 0.932 16 K CB 1.576 33.999 32.500 -0.128 0.000 1.032 16 K HN 0.295 nan 8.250 nan 0.000 0.466 17 V N 2.810 122.523 119.914 -0.335 0.000 2.604 17 V HA 0.180 4.302 4.120 0.003 0.000 0.305 17 V C -0.451 175.568 176.094 -0.125 0.000 1.043 17 V CA -0.946 61.193 62.300 -0.269 0.000 0.888 17 V CB 1.767 33.293 31.823 -0.495 0.000 0.995 17 V HN 0.725 nan 8.190 nan 0.000 0.429 18 E N 3.993 124.178 120.200 -0.025 0.000 2.229 18 E HA 0.464 4.816 4.350 0.003 0.000 0.283 18 E C -0.812 175.845 176.600 0.094 0.000 1.030 18 E CA -0.365 56.060 56.400 0.041 0.000 0.836 18 E CB 1.463 31.192 29.700 0.049 0.000 1.068 18 E HN 0.467 nan 8.360 nan 0.000 0.401 19 L N 2.789 124.086 121.223 0.124 0.000 2.453 19 L HA 0.330 4.672 4.340 0.003 0.000 0.261 19 L C 0.131 177.110 176.870 0.182 0.000 1.179 19 L CA -0.535 54.406 54.840 0.168 0.000 0.813 19 L CB 0.672 42.824 42.059 0.155 0.000 1.110 19 L HN 0.356 nan 8.230 nan 0.000 0.466 20 V N -2.321 117.731 119.914 0.231 0.000 3.001 20 V HA 0.538 4.660 4.120 0.003 0.000 0.314 20 V C -0.881 175.353 176.094 0.232 0.000 1.099 20 V CA -1.037 61.388 62.300 0.209 0.000 0.989 20 V CB 2.034 33.987 31.823 0.216 0.000 1.040 20 V HN 0.550 nan 8.190 nan 0.000 0.434 21 D N 3.222 123.755 120.400 0.222 0.000 2.345 21 D HA 0.440 5.082 4.640 0.003 0.000 0.247 21 D C -2.546 173.921 176.300 0.279 0.000 1.108 21 D CA -1.226 52.908 54.000 0.223 0.000 0.894 21 D CB 1.139 42.050 40.800 0.185 0.000 1.203 21 D HN 0.525 nan 8.370 nan 0.000 0.430 22 P HA 0.079 nan 4.420 nan 0.000 0.269 22 P C -1.901 175.420 177.300 0.035 0.000 1.215 22 P CA -0.936 62.234 63.100 0.116 0.000 0.780 22 P CB 0.097 31.800 31.700 0.005 0.000 0.898 23 P HA 0.067 nan 4.420 nan 0.000 0.253 23 P C -0.286 176.930 177.300 -0.141 0.000 1.260 23 P CA 0.260 63.225 63.100 -0.225 0.000 0.800 23 P CB 0.049 31.516 31.700 -0.389 0.000 1.162 24 F N 0.005 120.061 119.950 0.175 0.000 2.378 24 F HA 0.285 4.814 4.527 0.003 0.000 0.319 24 F C 1.110 176.987 175.800 0.129 0.000 1.155 24 F CA -0.534 57.546 58.000 0.134 0.000 1.157 24 F CB 0.449 39.516 39.000 0.111 0.000 1.252 24 F HN -0.355 nan 8.300 nan 0.000 0.550 25 V N 0.234 120.313 119.914 0.275 0.000 2.789 25 V HA 0.227 4.348 4.120 0.003 0.000 0.311 25 V C -0.077 176.130 176.094 0.187 0.000 1.073 25 V CA -1.089 61.315 62.300 0.174 0.000 0.921 25 V CB 1.609 33.472 31.823 0.068 0.000 1.009 25 V HN 0.815 nan 8.190 nan 0.000 0.426 26 H N 2.563 121.766 119.070 0.222 0.000 2.730 26 H HA 0.553 5.111 4.556 0.003 0.000 0.376 26 H C 0.187 175.695 175.328 0.300 0.000 1.299 26 H CA -0.014 56.170 56.048 0.227 0.000 1.447 26 H CB 1.006 30.905 29.762 0.227 0.000 1.493 26 H HN 0.786 nan 8.280 nan 0.000 0.619 27 A N 2.691 125.725 122.820 0.356 0.000 2.520 27 A HA 0.199 4.521 4.320 0.003 0.000 0.245 27 A C 0.090 177.864 177.584 0.317 0.000 1.072 27 A CA 0.312 52.491 52.037 0.237 0.000 0.761 27 A CB -0.545 18.561 19.000 0.175 0.000 1.004 27 A HN 1.030 nan 8.150 nan 0.000 0.499 28 H N -0.082 119.031 119.070 0.072 0.000 3.003 28 H HA 0.655 5.213 4.556 0.004 0.000 0.327 28 H C -1.355 174.020 175.328 0.080 0.000 1.353 28 H CA -0.153 55.952 56.048 0.095 0.000 1.142 28 H CB 0.817 30.604 29.762 0.041 0.000 1.864 28 H HN 0.597 nan 8.280 nan 0.000 0.529 29 S N -0.240 115.556 115.700 0.161 0.000 2.501 29 S HA 0.196 4.667 4.470 0.003 0.000 0.301 29 S C 0.759 175.494 174.600 0.225 0.000 1.096 29 S CA -0.467 57.769 58.200 0.061 0.000 1.063 29 S CB 1.901 65.121 63.200 0.034 0.000 1.042 29 S HN 0.690 nan 8.310 nan 0.000 0.494 30 Q N 1.653 121.482 119.800 0.048 0.000 2.049 30 Q HA 0.069 4.410 4.340 0.003 0.000 0.198 30 Q C 0.153 176.252 176.000 0.165 0.000 0.971 30 Q CA 0.985 56.820 55.803 0.054 0.000 0.833 30 Q CB -0.042 28.549 28.738 -0.246 0.000 0.896 30 Q HN 0.573 nan 8.270 nan 0.000 0.434 31 V N 1.818 121.749 119.914 0.028 0.000 2.530 31 V HA 0.220 4.342 4.120 0.003 0.000 0.282 31 V C 0.085 176.090 176.094 -0.148 0.000 1.048 31 V CA -0.607 61.682 62.300 -0.018 0.000 0.997 31 V CB 0.893 32.682 31.823 -0.057 0.000 0.987 31 V HN 0.271 nan 8.190 nan 0.000 0.477 32 A N 4.646 127.239 122.820 -0.378 0.000 2.540 32 A HA 0.165 4.487 4.320 0.003 0.000 0.239 32 A C 0.415 177.824 177.584 -0.291 0.000 1.061 32 A CA 0.006 51.638 52.037 -0.676 0.000 0.758 32 A CB -0.149 18.532 19.000 -0.532 0.000 0.991 32 A HN 0.881 nan 8.150 nan 0.000 0.502 33 E N 1.792 121.852 120.200 -0.234 0.000 2.028 33 E HA 0.474 4.826 4.350 0.003 0.000 0.266 33 E C 0.677 177.220 176.600 -0.095 0.000 0.962 33 E CA 0.478 56.806 56.400 -0.119 0.000 0.784 33 E CB 0.681 30.336 29.700 -0.076 0.000 1.114 33 E HN 1.302 nan 8.360 nan 0.000 0.414 34 G N 2.276 111.028 108.800 -0.080 0.000 2.627 34 G HA2 -0.142 3.820 3.960 0.003 0.000 0.214 34 G HA3 -0.142 3.820 3.960 0.003 0.000 0.214 34 G C 0.215 175.080 174.900 -0.057 0.000 1.331 34 G CA -0.747 44.318 45.100 -0.057 0.000 0.891 34 G HN 0.662 nan 8.290 nan 0.000 0.539 35 G N -0.316 108.463 108.800 -0.035 0.000 2.532 35 G HA2 0.725 4.687 3.960 0.003 0.000 0.291 35 G HA3 0.725 4.687 3.960 0.003 0.000 0.291 35 G C -2.359 172.536 174.900 -0.009 0.000 1.349 35 G CA -0.462 44.625 45.100 -0.021 0.000 1.038 35 G HN 0.691 nan 8.290 nan 0.000 0.518 36 P HA 0.138 nan 4.420 nan 0.000 0.263 36 P C -0.534 176.800 177.300 0.058 0.000 1.175 36 P CA 0.649 63.779 63.100 0.050 0.000 0.761 36 P CB 0.437 32.191 31.700 0.091 0.000 0.794 37 K N 1.046 121.488 120.400 0.069 0.000 2.443 37 K HA 0.541 4.863 4.320 0.003 0.000 0.251 37 K C -1.132 175.514 176.600 0.076 0.000 0.972 37 K CA -1.092 55.220 56.287 0.042 0.000 0.833 37 K CB 1.936 34.440 32.500 0.006 0.000 1.317 37 K HN 0.005 nan 8.250 nan 0.000 0.441 38 V N 2.614 122.530 119.914 0.004 0.000 2.368 38 V HA 0.168 4.290 4.120 0.003 0.000 0.266 38 V C -0.455 175.584 176.094 -0.092 0.000 1.045 38 V CA -0.755 61.526 62.300 -0.030 0.000 0.899 38 V CB 1.016 32.774 31.823 -0.109 0.000 1.006 38 V HN 0.418 nan 8.190 nan 0.000 0.470 39 V N 5.394 125.239 119.914 -0.116 0.000 2.364 39 V HA 0.336 4.458 4.120 0.003 0.000 0.272 39 V C 0.225 176.082 176.094 -0.395 0.000 1.036 39 V CA -0.584 61.563 62.300 -0.255 0.000 0.880 39 V CB 1.142 32.850 31.823 -0.192 0.000 0.991 39 V HN 0.885 nan 8.190 nan 0.000 0.460 40 E N 4.538 124.449 120.200 -0.482 0.000 2.175 40 E HA 0.622 4.974 4.350 0.003 0.000 0.278 40 E C -1.337 174.913 176.600 -0.584 0.000 0.969 40 E CA -0.237 55.942 56.400 -0.369 0.000 0.796 40 E CB 1.617 31.190 29.700 -0.211 0.000 1.104 40 E HN 0.547 nan 8.360 nan 0.000 0.395 41 F N 0.453 120.358 119.950 -0.076 0.000 2.577 41 F HA 0.466 4.995 4.527 0.003 0.000 0.318 41 F C 0.227 176.008 175.800 -0.031 0.000 1.065 41 F CA -0.779 57.181 58.000 -0.067 0.000 0.929 41 F CB 2.393 41.347 39.000 -0.077 0.000 1.237 41 F HN 0.157 nan 8.300 nan 0.000 0.468 42 T N 3.247 117.910 114.554 0.182 0.000 2.848 42 T HA 0.639 4.991 4.350 0.003 0.000 0.285 42 T C -0.701 174.072 174.700 0.121 0.000 0.995 42 T CA -0.645 61.526 62.100 0.119 0.000 0.970 42 T CB 1.196 70.107 68.868 0.072 0.000 0.976 42 T HN 0.405 nan 8.240 nan 0.000 0.441 43 M N 2.966 122.634 119.600 0.113 0.000 2.267 43 M HA 0.438 4.920 4.480 0.003 0.000 0.289 43 M C -1.008 175.364 176.300 0.120 0.000 1.043 43 M CA -0.943 54.432 55.300 0.125 0.000 0.928 43 M CB 2.416 35.103 32.600 0.145 0.000 1.613 43 M HN 0.249 nan 8.290 nan 0.000 0.450 44 V N 4.401 124.372 119.914 0.095 0.000 2.465 44 V HA 0.396 4.518 4.120 0.003 0.000 0.279 44 V C 0.084 176.201 176.094 0.038 0.000 1.045 44 V CA -0.476 61.861 62.300 0.061 0.000 0.938 44 V CB 1.454 33.302 31.823 0.042 0.000 0.986 44 V HN 0.686 nan 8.190 nan 0.000 0.467 45 I N 4.563 125.117 120.570 -0.027 0.000 2.371 45 I HA 0.281 4.453 4.170 0.003 0.000 0.290 45 I C 0.365 176.383 176.117 -0.165 0.000 1.028 45 I CA 0.086 61.279 61.300 -0.178 0.000 1.345 45 I CB 0.659 38.440 38.000 -0.365 0.000 1.407 45 I HN 0.642 nan 8.210 nan 0.000 0.501 46 E N 6.445 126.549 120.200 -0.160 0.000 2.129 46 E HA 0.266 4.618 4.350 0.003 0.000 0.268 46 E C -0.983 175.534 176.600 -0.139 0.000 0.900 46 E CA -0.590 55.746 56.400 -0.107 0.000 0.755 46 E CB 1.338 31.007 29.700 -0.052 0.000 1.117 46 E HN 0.501 nan 8.360 nan 0.000 0.410 47 E N 4.112 124.250 120.200 -0.104 0.000 2.180 47 E HA 0.110 4.462 4.350 0.003 0.000 0.283 47 E C -0.406 176.178 176.600 -0.026 0.000 1.061 47 E CA 0.033 56.397 56.400 -0.060 0.000 0.861 47 E CB 0.544 30.250 29.700 0.010 0.000 1.056 47 E HN 0.346 nan 8.360 nan 0.000 0.407 48 K N 1.717 122.091 120.400 -0.042 0.000 2.532 48 K HA 0.418 4.740 4.320 0.003 0.000 0.265 48 K C -1.029 175.499 176.600 -0.119 0.000 0.948 48 K CA -1.108 55.145 56.287 -0.057 0.000 0.842 48 K CB 1.601 34.069 32.500 -0.052 0.000 1.392 48 K HN 0.028 nan 8.250 nan 0.000 0.436 49 K N 2.559 122.848 120.400 -0.185 0.000 2.349 49 K HA 0.277 4.599 4.320 0.003 0.000 0.288 49 K C 0.055 176.543 176.600 -0.186 0.000 1.058 49 K CA -0.332 55.783 56.287 -0.286 0.000 0.953 49 K CB 0.274 32.574 32.500 -0.334 0.000 0.997 49 K HN 0.580 nan 8.250 nan 0.000 0.477 50 I N -1.062 119.390 120.570 -0.197 0.000 2.797 50 I HA 0.502 4.674 4.170 0.003 0.000 0.307 50 I C -0.591 175.400 176.117 -0.209 0.000 1.033 50 I CA -1.341 59.859 61.300 -0.167 0.000 1.071 50 I CB 1.807 39.725 38.000 -0.137 0.000 1.255 50 I HN 0.079 nan 8.210 nan 0.000 0.445 51 V N 5.079 124.892 119.914 -0.169 0.000 2.394 51 V HA 0.288 4.410 4.120 0.003 0.000 0.282 51 V C 0.853 176.832 176.094 -0.192 0.000 1.031 51 V CA -0.365 61.828 62.300 -0.178 0.000 0.881 51 V CB 1.346 33.100 31.823 -0.115 0.000 0.982 51 V HN 0.831 nan 8.190 nan 0.000 0.451 52 I N 0.301 120.707 120.570 -0.272 0.000 4.082 52 I HA 0.453 4.625 4.170 0.003 0.000 0.337 52 I C 0.209 176.242 176.117 -0.139 0.000 1.352 52 I CA -0.039 61.100 61.300 -0.268 0.000 1.097 52 I CB 0.543 38.208 38.000 -0.559 0.000 1.048 52 I HN 0.668 nan 8.210 nan 0.000 0.393 53 D N -0.157 120.181 120.400 -0.103 0.000 2.759 53 D HA 0.103 4.745 4.640 0.003 0.000 0.321 53 D C -0.071 176.218 176.300 -0.017 0.000 1.267 53 D CA -0.159 53.833 54.000 -0.014 0.000 0.933 53 D CB 0.344 41.196 40.800 0.086 0.000 1.431 53 D HN 0.027 nan 8.370 nan 0.000 0.504 54 D N -1.068 119.334 120.400 0.003 0.000 2.349 54 D HA 0.159 4.801 4.640 0.003 0.000 0.224 54 D C 0.977 177.283 176.300 0.010 0.000 1.029 54 D CA 0.431 54.432 54.000 0.001 0.000 0.879 54 D CB -0.239 40.563 40.800 0.003 0.000 0.906 54 D HN 0.437 nan 8.370 nan 0.000 0.528 55 A N -0.168 122.667 122.820 0.025 0.000 2.500 55 A HA 0.619 4.941 4.320 0.003 0.000 0.267 55 A C 1.682 179.282 177.584 0.027 0.000 1.290 55 A CA 0.058 52.119 52.037 0.040 0.000 0.928 55 A CB -0.512 18.541 19.000 0.088 0.000 1.066 55 A HN 0.432 nan 8.150 nan 0.000 0.516 56 G N -0.315 108.480 108.800 -0.008 0.000 2.153 56 G HA2 -0.246 3.716 3.960 0.003 0.000 0.252 56 G HA3 -0.246 3.716 3.960 0.003 0.000 0.252 56 G C 0.352 175.219 174.900 -0.056 0.000 0.994 56 G CA 0.488 45.569 45.100 -0.032 0.000 0.698 56 G HN 0.608 nan 8.290 nan 0.000 0.521 57 T N 1.315 115.819 114.554 -0.082 0.000 2.902 57 T HA 0.380 4.732 4.350 0.003 0.000 0.301 57 T C 0.445 174.997 174.700 -0.247 0.000 1.012 57 T CA 0.503 62.502 62.100 -0.168 0.000 1.151 57 T CB 0.996 69.660 68.868 -0.341 0.000 0.946 57 T HN 0.449 nan 8.240 nan 0.000 0.542 58 E N 1.697 121.777 120.200 -0.200 0.000 2.202 58 E HA 0.588 4.940 4.350 0.003 0.000 0.272 58 E C -0.911 175.544 176.600 -0.241 0.000 0.951 58 E CA -0.837 55.437 56.400 -0.212 0.000 0.813 58 E CB 1.931 31.553 29.700 -0.130 0.000 1.151 58 E HN 0.250 nan 8.360 nan 0.000 0.398 59 V N 2.417 122.150 119.914 -0.303 0.000 2.709 59 V HA 0.120 4.242 4.120 0.003 0.000 0.308 59 V C -0.523 175.464 176.094 -0.178 0.000 1.062 59 V CA -0.850 61.304 62.300 -0.245 0.000 0.901 59 V CB 1.865 33.379 31.823 -0.515 0.000 1.003 59 V HN 0.691 nan 8.190 nan 0.000 0.425 60 H N 3.558 122.589 119.070 -0.066 0.000 3.089 60 H HA 0.431 4.989 4.556 0.003 0.000 0.262 60 H C 0.365 175.626 175.328 -0.111 0.000 1.160 60 H CA 0.224 56.235 56.048 -0.061 0.000 1.482 60 H CB 1.067 30.820 29.762 -0.015 0.000 1.511 60 H HN 0.795 nan 8.280 nan 0.000 0.483 61 A N 4.330 127.124 122.820 -0.044 0.000 2.293 61 A HA 0.334 4.656 4.320 0.003 0.000 0.302 61 A C 0.372 177.891 177.584 -0.109 0.000 1.119 61 A CA -0.681 51.325 52.037 -0.051 0.000 0.823 61 A CB 0.829 19.814 19.000 -0.024 0.000 1.097 61 A HN 0.747 nan 8.150 nan 0.000 0.491 62 M N 2.955 122.462 119.600 -0.156 0.000 2.069 62 M HA 0.517 4.999 4.480 0.003 0.000 0.349 62 M C -0.320 175.841 176.300 -0.231 0.000 1.194 62 M CA -0.266 54.881 55.300 -0.255 0.000 1.081 62 M CB 0.514 32.936 32.600 -0.297 0.000 1.500 62 M HN 0.720 nan 8.290 nan 0.000 0.438 63 A N 5.995 128.684 122.820 -0.218 0.000 2.394 63 A HA 0.525 4.847 4.320 0.003 0.000 0.333 63 A C -0.964 176.570 177.584 -0.084 0.000 1.397 63 A CA -0.565 51.418 52.037 -0.091 0.000 0.884 63 A CB -0.103 18.878 19.000 -0.030 0.000 1.147 63 A HN 0.798 nan 8.150 nan 0.000 0.505 64 F N 2.089 122.049 119.950 0.017 0.000 2.593 64 F HA 0.028 4.557 4.527 0.003 0.000 0.393 64 F C 1.500 177.336 175.800 0.061 0.000 1.037 64 F CA 1.577 59.606 58.000 0.049 0.000 1.195 64 F CB 0.041 39.134 39.000 0.154 0.000 1.034 64 F HN 0.827 nan 8.300 nan 0.000 0.552 65 N N 2.049 120.885 118.700 0.226 0.000 2.753 65 N HA -0.228 4.514 4.740 0.003 0.000 0.251 65 N C 0.932 176.508 175.510 0.109 0.000 1.097 65 N CA 1.446 54.588 53.050 0.154 0.000 0.786 65 N CB -1.110 37.480 38.487 0.172 0.000 1.137 65 N HN 1.159 nan 8.380 nan 0.000 0.566 66 G N -2.572 106.274 108.800 0.077 0.000 2.159 66 G HA2 -0.269 3.693 3.960 0.003 0.000 0.256 66 G HA3 -0.269 3.693 3.960 0.003 0.000 0.256 66 G C 0.107 175.042 174.900 0.058 0.000 0.977 66 G CA 1.335 46.464 45.100 0.048 0.000 0.652 66 G HN 1.435 nan 8.290 nan 0.000 0.531 67 T N -2.821 111.788 114.554 0.093 0.000 2.907 67 T HA 0.724 5.076 4.350 0.003 0.000 0.292 67 T C -0.693 174.067 174.700 0.100 0.000 1.043 67 T CA -0.490 61.665 62.100 0.091 0.000 1.003 67 T CB 3.002 71.936 68.868 0.109 0.000 1.084 67 T HN 0.863 nan 8.240 nan 0.000 0.483 68 V N 3.821 123.779 119.914 0.074 0.000 2.378 68 V HA 0.496 4.618 4.120 0.003 0.000 0.288 68 V C -2.066 174.040 176.094 0.020 0.000 1.016 68 V CA -1.846 60.495 62.300 0.068 0.000 0.840 68 V CB 1.311 33.192 31.823 0.097 0.000 0.994 68 V HN 0.845 nan 8.190 nan 0.000 0.431 69 P HA 0.224 nan 4.420 nan 0.000 0.275 69 P C 0.370 177.747 177.300 0.128 0.000 1.266 69 P CA -0.011 63.104 63.100 0.025 0.000 0.793 69 P CB 0.843 32.518 31.700 -0.041 0.000 1.074 70 G N 0.533 109.448 108.800 0.191 0.000 2.664 70 G HA2 0.272 4.234 3.960 0.003 0.000 0.242 70 G HA3 0.272 4.234 3.960 0.003 0.000 0.242 70 G C -2.270 172.808 174.900 0.298 0.000 1.225 70 G CA -0.829 44.450 45.100 0.298 0.000 0.849 70 G HN 0.417 nan 8.290 nan 0.000 0.581 71 P HA 0.106 nan 4.420 nan 0.000 0.272 71 P C -0.310 177.113 177.300 0.205 0.000 1.223 71 P CA -0.587 62.672 63.100 0.265 0.000 0.784 71 P CB 1.083 32.904 31.700 0.201 0.000 0.923 72 L N 2.795 124.094 121.223 0.126 0.000 2.360 72 L HA 0.230 4.572 4.340 0.003 0.000 0.276 72 L C 0.264 177.142 176.870 0.013 0.000 1.121 72 L CA 0.367 55.153 54.840 -0.090 0.000 0.845 72 L CB -0.292 41.634 42.059 -0.221 0.000 1.143 72 L HN 0.306 nan 8.230 nan 0.000 0.452 73 M N 4.869 124.418 119.600 -0.086 0.000 2.363 73 M HA 0.505 4.987 4.480 0.003 0.000 0.343 73 M C -1.037 175.267 176.300 0.007 0.000 1.165 73 M CA -0.657 54.510 55.300 -0.222 0.000 1.046 73 M CB 1.829 33.950 32.600 -0.799 0.000 1.648 73 M HN 0.272 nan 8.290 nan 0.000 0.452 74 V N 4.130 124.220 119.914 0.295 0.000 2.482 74 V HA 0.658 4.780 4.120 0.003 0.000 0.295 74 V C -0.353 175.871 176.094 0.216 0.000 1.026 74 V CA -0.723 61.621 62.300 0.074 0.000 0.856 74 V CB 1.557 33.184 31.823 -0.327 0.000 1.001 74 V HN 0.762 nan 8.190 nan 0.000 0.424 75 V N 1.838 121.794 119.914 0.070 0.000 3.119 75 V HA 0.759 4.881 4.120 0.003 0.000 0.311 75 V C -0.924 175.108 176.094 -0.103 0.000 1.259 75 V CA -0.851 61.499 62.300 0.083 0.000 1.067 75 V CB 2.295 34.163 31.823 0.075 0.000 1.123 75 V HN 0.805 nan 8.190 nan 0.000 0.463 76 H N -0.348 118.751 119.070 0.048 0.000 2.616 76 H HA 0.541 5.098 4.556 0.003 0.000 0.353 76 H C -0.233 175.101 175.328 0.011 0.000 1.170 76 H CA -0.318 55.754 56.048 0.040 0.000 1.212 76 H CB 1.318 31.100 29.762 0.033 0.000 1.653 76 H HN 0.888 nan 8.280 nan 0.000 0.537 77 Q N 1.435 121.316 119.800 0.136 0.000 2.286 77 Q HA -0.093 4.249 4.340 0.003 0.000 0.290 77 Q C -0.393 175.617 176.000 0.017 0.000 1.049 77 Q CA 0.573 56.416 55.803 0.066 0.000 0.923 77 Q CB 0.155 28.945 28.738 0.087 0.000 1.183 77 Q HN 0.735 nan 8.270 nan 0.000 0.383 78 D N 1.776 122.134 120.400 -0.069 0.000 3.028 78 D HA -0.170 4.472 4.640 0.003 0.000 0.207 78 D C -0.801 175.381 176.300 -0.197 0.000 1.100 78 D CA 1.070 54.975 54.000 -0.157 0.000 0.995 78 D CB -0.599 40.151 40.800 -0.082 0.000 1.108 78 D HN 0.600 nan 8.370 nan 0.000 0.421 79 D N -0.620 119.707 120.400 -0.123 0.000 2.371 79 D HA 0.227 4.869 4.640 0.003 0.000 0.242 79 D C 0.451 176.569 176.300 -0.304 0.000 1.218 79 D CA 0.310 54.259 54.000 -0.086 0.000 0.945 79 D CB 0.264 41.065 40.800 0.002 0.000 1.137 79 D HN 0.050 nan 8.370 nan 0.000 0.464 80 Y N -0.067 120.133 120.300 -0.168 0.000 2.360 80 Y HA 0.403 4.955 4.550 0.003 0.000 0.337 80 Y C 0.207 175.891 175.900 -0.360 0.000 1.039 80 Y CA -0.826 57.105 58.100 -0.283 0.000 1.109 80 Y CB 1.227 39.567 38.460 -0.201 0.000 1.201 80 Y HN 0.111 nan 8.280 nan 0.000 0.458 81 L N 3.363 124.266 121.223 -0.534 0.000 2.272 81 L HA 0.474 4.816 4.340 0.003 0.000 0.289 81 L C -0.590 176.053 176.870 -0.378 0.000 1.032 81 L CA -0.394 54.150 54.840 -0.492 0.000 0.810 81 L CB 0.979 42.518 42.059 -0.866 0.000 1.205 81 L HN 0.740 nan 8.230 nan 0.000 0.422 82 E N 5.155 125.271 120.200 -0.140 0.000 2.207 82 E HA 0.280 4.632 4.350 0.003 0.000 0.250 82 E C -1.579 175.033 176.600 0.020 0.000 0.890 82 E CA -0.788 55.570 56.400 -0.069 0.000 0.749 82 E CB 1.414 31.071 29.700 -0.073 0.000 1.193 82 E HN 0.496 nan 8.360 nan 0.000 0.423 83 L N 4.041 125.304 121.223 0.066 0.000 2.275 83 L HA 0.435 4.777 4.340 0.003 0.000 0.288 83 L C -0.654 176.281 176.870 0.108 0.000 1.046 83 L CA 0.042 54.963 54.840 0.136 0.000 0.805 83 L CB 1.733 43.912 42.059 0.200 0.000 1.193 83 L HN 0.362 nan 8.230 nan 0.000 0.426 84 T N 6.507 121.118 114.554 0.096 0.000 2.728 84 T HA 0.465 4.817 4.350 0.003 0.000 0.296 84 T C -0.648 174.110 174.700 0.097 0.000 0.940 84 T CA -0.044 62.104 62.100 0.080 0.000 1.013 84 T CB 0.477 69.378 68.868 0.056 0.000 0.912 84 T HN 0.453 nan 8.240 nan 0.000 0.484 85 L N 5.761 127.045 121.223 0.101 0.000 2.333 85 L HA 0.672 5.014 4.340 0.003 0.000 0.280 85 L C -1.144 175.784 176.870 0.097 0.000 1.004 85 L CA -0.508 54.402 54.840 0.118 0.000 0.820 85 L CB 0.922 43.068 42.059 0.145 0.000 1.247 85 L HN 0.594 nan 8.230 nan 0.000 0.416 86 I N 4.526 125.148 120.570 0.087 0.000 2.433 86 I HA 0.407 4.579 4.170 0.003 0.000 0.292 86 I C -0.551 175.598 176.117 0.053 0.000 1.001 86 I CA -0.528 60.811 61.300 0.065 0.000 1.119 86 I CB 1.805 39.838 38.000 0.054 0.000 1.289 86 I HN 0.538 nan 8.210 nan 0.000 0.438 87 N N 8.196 126.930 118.700 0.057 0.000 2.626 87 N HA 0.419 5.160 4.740 0.003 0.000 0.242 87 N C -2.734 172.807 175.510 0.053 0.000 1.005 87 N CA -2.216 50.868 53.050 0.058 0.000 0.905 87 N CB 1.284 39.837 38.487 0.110 0.000 1.128 87 N HN 0.129 nan 8.380 nan 0.000 0.512 88 P HA 0.064 nan 4.420 nan 0.000 0.269 88 P C 0.508 177.832 177.300 0.040 0.000 1.215 88 P CA 0.062 63.182 63.100 0.033 0.000 0.780 88 P CB 0.621 32.335 31.700 0.023 0.000 0.898 89 E N 0.388 120.609 120.200 0.035 0.000 2.333 89 E HA -0.166 4.185 4.350 0.003 0.000 0.198 89 E C 0.875 177.497 176.600 0.036 0.000 1.007 89 E CA 1.494 57.915 56.400 0.036 0.000 0.845 89 E CB -0.978 28.740 29.700 0.029 0.000 0.766 89 E HN 0.484 nan 8.360 nan 0.000 0.507 90 T N -1.411 113.163 114.554 0.033 0.000 3.035 90 T HA -0.024 4.328 4.350 0.003 0.000 0.268 90 T C 0.800 175.525 174.700 0.042 0.000 1.109 90 T CA 0.037 62.157 62.100 0.034 0.000 1.119 90 T CB -0.261 68.624 68.868 0.027 0.000 0.900 90 T HN -0.031 nan 8.240 nan 0.000 0.503 91 N N 2.286 121.017 118.700 0.051 0.000 2.444 91 N HA 0.208 4.950 4.740 0.003 0.000 0.255 91 N C 1.450 177.005 175.510 0.076 0.000 1.255 91 N CA 0.586 53.681 53.050 0.074 0.000 0.933 91 N CB 1.328 39.877 38.487 0.105 0.000 1.143 91 N HN 0.496 nan 8.380 nan 0.000 0.453 92 T N -2.443 112.161 114.554 0.082 0.000 3.014 92 T HA 0.301 4.653 4.350 0.003 0.000 0.250 92 T C 0.666 175.395 174.700 0.048 0.000 1.060 92 T CA 0.185 62.321 62.100 0.060 0.000 1.040 92 T CB 0.032 68.933 68.868 0.055 0.000 0.971 92 T HN 0.231 nan 8.240 nan 0.000 0.497 93 L N 1.608 122.856 121.223 0.042 0.000 2.333 93 L HA 0.584 4.926 4.340 0.003 0.000 0.269 93 L C 0.177 176.958 176.870 -0.149 0.000 1.010 93 L CA -1.367 53.434 54.840 -0.064 0.000 0.818 93 L CB 1.987 43.939 42.059 -0.178 0.000 1.306 93 L HN 0.146 nan 8.230 nan 0.000 0.430 94 M N 2.510 122.028 119.600 -0.138 0.000 2.245 94 M HA 0.224 4.706 4.480 0.003 0.000 0.344 94 M C -0.928 175.177 176.300 -0.325 0.000 1.170 94 M CA 0.622 55.851 55.300 -0.118 0.000 1.135 94 M CB 0.093 32.659 32.600 -0.056 0.000 1.574 94 M HN 0.563 nan 8.290 nan 0.000 0.452 95 H N 2.751 121.851 119.070 0.050 0.000 2.949 95 H HA 0.592 5.150 4.556 0.003 0.000 0.356 95 H C -0.877 174.471 175.328 0.033 0.000 1.212 95 H CA -0.719 55.350 56.048 0.034 0.000 1.136 95 H CB 1.939 31.713 29.762 0.021 0.000 1.869 95 H HN 0.798 nan 8.280 nan 0.000 0.556 96 N N 0.354 119.170 118.700 0.193 0.000 3.449 96 N HA 0.367 5.109 4.740 0.003 0.000 0.312 96 N C -1.506 174.132 175.510 0.213 0.000 1.582 96 N CA -0.659 52.486 53.050 0.158 0.000 0.850 96 N CB 1.879 40.415 38.487 0.081 0.000 1.822 96 N HN 0.636 nan 8.380 nan 0.000 0.577 97 I N -0.667 119.967 120.570 0.107 0.000 2.692 97 I HA 0.344 4.516 4.170 0.003 0.000 0.293 97 I C -1.909 174.123 176.117 -0.142 0.000 1.200 97 I CA -0.481 60.803 61.300 -0.028 0.000 1.036 97 I CB 2.020 39.907 38.000 -0.189 0.000 1.258 97 I HN 0.603 nan 8.210 nan 0.000 0.421 98 D N 7.116 127.338 120.400 -0.297 0.000 2.471 98 D HA 0.318 4.960 4.640 0.003 0.000 0.245 98 D C -1.490 174.584 176.300 -0.376 0.000 1.116 98 D CA -0.107 53.724 54.000 -0.282 0.000 0.853 98 D CB 0.763 41.342 40.800 -0.368 0.000 1.123 98 D HN 0.195 nan 8.370 nan 0.000 0.540 99 F N 3.024 122.836 119.950 -0.229 0.000 2.413 99 F HA 0.230 4.759 4.527 0.003 0.000 0.359 99 F C 1.980 177.676 175.800 -0.174 0.000 1.122 99 F CA -0.402 57.442 58.000 -0.261 0.000 1.160 99 F CB 0.942 39.594 39.000 -0.581 0.000 1.146 99 F HN 0.503 nan 8.300 nan 0.000 0.514 100 H N 2.059 121.123 119.070 -0.011 0.000 2.489 100 H HA -0.136 4.422 4.556 0.003 0.000 0.293 100 H C 1.938 177.187 175.328 -0.131 0.000 1.066 100 H CA 0.593 56.664 56.048 0.037 0.000 1.305 100 H CB 0.429 30.324 29.762 0.221 0.000 1.386 100 H HN 0.763 nan 8.280 nan 0.000 0.551 101 A N 1.051 123.666 122.820 -0.343 0.000 2.067 101 A HA 0.234 4.556 4.320 0.003 0.000 0.217 101 A C 1.438 178.617 177.584 -0.675 0.000 1.156 101 A CA 0.592 51.983 52.037 -1.077 0.000 0.683 101 A CB -0.043 18.446 19.000 -0.853 0.000 0.808 101 A HN 0.322 nan 8.150 nan 0.000 0.455 102 A N -0.886 121.508 122.820 -0.710 0.000 2.264 102 A HA 0.616 4.938 4.320 0.003 0.000 0.304 102 A C -0.039 177.358 177.584 -0.312 0.000 1.100 102 A CA -0.151 51.438 52.037 -0.745 0.000 0.839 102 A CB 0.443 18.698 19.000 -1.241 0.000 1.121 102 A HN 0.155 nan 8.150 nan 0.000 0.496 103 T N 0.525 114.969 114.554 -0.184 0.000 2.815 103 T HA 0.678 5.030 4.350 0.003 0.000 0.289 103 T C -0.021 174.648 174.700 -0.052 0.000 1.000 103 T CA 0.491 62.538 62.100 -0.088 0.000 0.958 103 T CB 0.905 69.746 68.868 -0.045 0.000 0.944 103 T HN 2.116 nan 8.240 nan 0.000 0.442 104 G N 1.801 110.575 108.800 -0.043 0.000 2.428 104 G HA2 0.452 4.414 3.960 0.003 0.000 0.681 104 G HA3 0.452 4.414 3.960 0.003 0.000 0.681 104 G C 0.075 174.966 174.900 -0.015 0.000 1.340 104 G CA -0.278 44.812 45.100 -0.017 0.000 0.915 104 G HN 1.662 nan 8.290 nan 0.000 0.645 105 A N -0.144 122.676 122.820 0.000 0.000 2.511 105 A HA 0.098 4.420 4.320 0.003 0.000 0.297 105 A C 1.455 179.042 177.584 0.005 0.000 1.476 105 A CA 1.650 53.691 52.037 0.008 0.000 0.757 105 A CB -1.882 17.129 19.000 0.018 0.000 1.072 105 A HN 2.535 nan 8.150 nan 0.000 0.413 106 L N -3.536 117.687 121.223 -0.000 0.000 3.678 106 L HA -0.266 4.076 4.340 0.003 0.000 0.425 106 L C 1.583 178.447 176.870 -0.009 0.000 1.240 106 L CA 0.807 55.649 54.840 0.003 0.000 0.876 106 L CB -2.020 40.050 42.059 0.017 0.000 1.766 106 L HN 2.372 nan 8.230 nan 0.000 0.917 107 G N -1.742 107.039 108.800 -0.032 0.000 2.148 107 G HA2 0.036 3.998 3.960 0.003 0.000 0.254 107 G HA3 0.036 3.998 3.960 0.003 0.000 0.254 107 G C 1.161 176.040 174.900 -0.036 0.000 0.981 107 G CA 0.682 45.746 45.100 -0.060 0.000 0.670 107 G HN 1.856 nan 8.290 nan 0.000 0.528 108 G N -1.771 107.028 108.800 -0.001 0.000 2.238 108 G HA2 0.097 4.059 3.960 0.003 0.000 0.217 108 G HA3 0.097 4.059 3.960 0.003 0.000 0.217 108 G C 2.013 176.943 174.900 0.050 0.000 0.996 108 G CA 1.057 46.191 45.100 0.056 0.000 0.632 108 G HN 1.861 nan 8.290 nan 0.000 0.503 109 G N 0.897 109.709 108.800 0.020 0.000 2.442 109 G HA2 0.182 4.144 3.960 0.003 0.000 0.219 109 G HA3 0.182 4.144 3.960 0.003 0.000 0.219 109 G C 1.760 176.678 174.900 0.031 0.000 1.141 109 G CA 1.886 46.999 45.100 0.023 0.000 0.763 109 G HN 1.521 nan 8.290 nan 0.000 0.554 110 G N 0.225 109.042 108.800 0.028 0.000 2.509 110 G HA2 0.039 4.001 3.960 0.003 0.000 0.218 110 G HA3 0.039 4.001 3.960 0.003 0.000 0.218 110 G C 1.477 176.396 174.900 0.033 0.000 1.124 110 G CA 0.416 45.532 45.100 0.027 0.000 0.776 110 G HN 0.456 nan 8.290 nan 0.000 0.547 111 L N 0.485 121.734 121.223 0.043 0.000 2.693 111 L HA 0.193 4.535 4.340 0.003 0.000 0.235 111 L C 1.745 178.651 176.870 0.059 0.000 1.127 111 L CA 0.852 55.722 54.840 0.049 0.000 0.914 111 L CB 0.495 42.587 42.059 0.055 0.000 1.193 111 L HN 0.238 nan 8.230 nan 0.000 0.502 112 T N -4.786 109.807 114.554 0.065 0.000 3.200 112 T HA 0.199 4.551 4.350 0.003 0.000 0.284 112 T C 0.353 175.099 174.700 0.077 0.000 1.009 112 T CA -0.415 61.733 62.100 0.080 0.000 0.907 112 T CB -0.063 68.867 68.868 0.103 0.000 1.120 112 T HN 0.092 nan 8.240 nan 0.000 0.534 113 E N 2.779 123.013 120.200 0.057 0.000 2.081 113 E HA 0.275 4.627 4.350 0.003 0.000 0.270 113 E C -0.022 176.609 176.600 0.052 0.000 1.180 113 E CA -0.164 56.264 56.400 0.047 0.000 0.926 113 E CB 0.096 29.811 29.700 0.026 0.000 1.035 113 E HN 0.712 nan 8.360 nan 0.000 0.418 114 I N 0.587 121.200 120.570 0.071 0.000 2.389 114 I HA 0.353 4.525 4.170 0.003 0.000 0.288 114 I C -0.289 175.873 176.117 0.075 0.000 0.999 114 I CA -1.010 60.334 61.300 0.074 0.000 1.129 114 I CB 1.197 39.250 38.000 0.088 0.000 1.288 114 I HN 0.138 nan 8.210 nan 0.000 0.444 115 N N 6.296 125.029 118.700 0.054 0.000 2.399 115 N HA 0.299 5.041 4.740 0.003 0.000 0.250 115 N C -2.566 172.984 175.510 0.066 0.000 1.272 115 N CA -1.078 52.002 53.050 0.050 0.000 0.928 115 N CB 0.162 38.669 38.487 0.033 0.000 1.158 115 N HN 0.451 nan 8.380 nan 0.000 0.463 116 P HA 0.005 nan 4.420 nan 0.000 0.262 116 P C 0.612 177.942 177.300 0.050 0.000 1.182 116 P CA 0.973 64.113 63.100 0.068 0.000 0.761 116 P CB 0.346 32.083 31.700 0.062 0.000 0.795 117 G N 1.468 110.296 108.800 0.047 0.000 2.157 117 G HA2 -0.210 3.752 3.960 0.003 0.000 0.248 117 G HA3 -0.210 3.752 3.960 0.003 0.000 0.248 117 G C -0.097 174.826 174.900 0.038 0.000 0.979 117 G CA -0.263 44.860 45.100 0.038 0.000 0.650 117 G HN 0.554 nan 8.290 nan 0.000 0.529 118 E N -0.142 120.086 120.200 0.046 0.000 2.299 118 E HA 0.626 4.978 4.350 0.003 0.000 0.265 118 E C 0.034 176.665 176.600 0.052 0.000 0.911 118 E CA -0.849 55.578 56.400 0.046 0.000 0.789 118 E CB 1.676 31.403 29.700 0.046 0.000 1.246 118 E HN 0.479 nan 8.360 nan 0.000 0.427 119 K N -0.275 120.155 120.400 0.049 0.000 2.433 119 K HA 0.740 5.062 4.320 0.003 0.000 0.252 119 K C -0.913 175.720 176.600 0.055 0.000 1.015 119 K CA -0.703 55.617 56.287 0.055 0.000 0.860 119 K CB 2.405 34.934 32.500 0.048 0.000 1.359 119 K HN 0.395 nan 8.250 nan 0.000 0.452 120 T N 0.191 114.783 114.554 0.064 0.000 2.853 120 T HA 0.536 4.888 4.350 0.003 0.000 0.311 120 T C -1.724 173.016 174.700 0.067 0.000 1.307 120 T CA -0.843 61.295 62.100 0.063 0.000 1.019 120 T CB 1.001 69.912 68.868 0.071 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.567 124.172 120.570 0.059 0.000 2.447 121 I HA 0.524 4.696 4.170 0.003 0.000 0.287 121 I C -1.162 174.994 176.117 0.065 0.000 1.023 121 I CA -0.930 60.405 61.300 0.058 0.000 1.083 121 I CB 1.859 39.879 38.000 0.033 0.000 1.245 121 I HN 0.415 nan 8.210 nan 0.000 0.434 122 L N 7.280 128.557 121.223 0.090 0.000 2.346 122 L HA 0.613 4.955 4.340 0.003 0.000 0.276 122 L C -0.585 176.336 176.870 0.085 0.000 1.006 122 L CA -0.182 54.724 54.840 0.109 0.000 0.817 122 L CB 1.576 43.739 42.059 0.174 0.000 1.272 122 L HN 0.594 nan 8.230 nan 0.000 0.421 123 R N 4.524 125.071 120.500 0.077 0.000 2.599 123 R HA 0.660 5.002 4.340 0.003 0.000 0.295 123 R C -1.848 174.532 176.300 0.133 0.000 0.963 123 R CA -0.579 55.543 56.100 0.036 0.000 0.883 123 R CB 1.311 31.614 30.300 0.006 0.000 1.171 123 R HN 0.662 nan 8.270 nan 0.000 0.450 124 F N 0.788 120.715 119.950 -0.039 0.000 2.601 124 F HA 0.487 5.016 4.527 0.003 0.000 0.309 124 F C -1.208 174.541 175.800 -0.084 0.000 1.089 124 F CA -1.243 56.722 58.000 -0.058 0.000 0.940 124 F CB 1.318 40.221 39.000 -0.161 0.000 1.273 124 F HN 0.312 nan 8.300 nan 0.000 0.450 125 K N 2.505 122.898 120.400 -0.011 0.000 2.312 125 K HA 0.635 4.957 4.320 0.003 0.000 0.287 125 K C -0.273 176.243 176.600 -0.140 0.000 1.062 125 K CA -0.362 55.691 56.287 -0.390 0.000 0.934 125 K CB 1.016 33.260 32.500 -0.427 0.000 1.027 125 K HN 0.921 nan 8.250 nan 0.000 0.478 126 A N 4.088 126.745 122.820 -0.271 0.000 2.990 126 A HA 0.069 4.391 4.320 0.003 0.000 0.282 126 A C 1.029 178.560 177.584 -0.088 0.000 1.688 126 A CA -0.322 51.659 52.037 -0.094 0.000 1.391 126 A CB -0.613 18.304 19.000 -0.139 0.000 1.112 126 A HN 0.929 nan 8.150 nan 0.000 0.588 127 T N -1.282 113.234 114.554 -0.063 0.000 3.055 127 T HA 0.091 4.443 4.350 0.003 0.000 0.265 127 T C 0.634 175.342 174.700 0.013 0.000 1.111 127 T CA 0.830 62.905 62.100 -0.042 0.000 1.118 127 T CB -0.154 68.693 68.868 -0.035 0.000 0.909 127 T HN 0.508 nan 8.240 nan 0.000 0.501 128 K N 2.604 123.025 120.400 0.035 0.000 2.376 128 K HA 0.440 4.762 4.320 0.003 0.000 0.257 128 K C -3.081 173.669 176.600 0.251 0.000 0.939 128 K CA -2.390 53.982 56.287 0.142 0.000 0.809 128 K CB 2.207 34.828 32.500 0.202 0.000 1.121 128 K HN 0.085 nan 8.250 nan 0.000 0.425 129 P HA 0.313 nan 4.420 nan 0.000 0.285 129 P C -0.258 177.095 177.300 0.088 0.000 1.259 129 P CA -0.033 63.222 63.100 0.258 0.000 0.794 129 P CB 1.551 33.411 31.700 0.267 0.000 0.940 130 G N 1.098 109.841 108.800 -0.095 0.000 2.337 130 G HA2 0.336 4.298 3.960 0.003 0.000 0.298 130 G HA3 0.336 4.298 3.960 0.003 0.000 0.298 130 G C -1.118 173.437 174.900 -0.575 0.000 1.335 130 G CA -0.394 44.103 45.100 -1.005 0.000 0.875 130 G HN 0.493 nan 8.290 nan 0.000 0.579 131 V N -2.054 117.406 119.914 -0.756 0.000 2.567 131 V HA 0.930 5.052 4.120 0.003 0.000 0.289 131 V C -0.539 175.291 176.094 -0.440 0.000 1.049 131 V CA -0.885 61.223 62.300 -0.320 0.000 0.969 131 V CB 0.951 32.653 31.823 -0.202 0.000 0.995 131 V HN 0.798 nan 8.190 nan 0.000 0.471 132 F N 1.436 121.350 119.950 -0.060 0.000 2.591 132 F HA 0.600 5.129 4.527 0.003 0.000 0.309 132 F C 0.025 175.810 175.800 -0.024 0.000 1.098 132 F CA -0.924 57.083 58.000 0.011 0.000 0.937 132 F CB 2.213 41.257 39.000 0.073 0.000 1.250 132 F HN 0.441 nan 8.300 nan 0.000 0.447 133 V N 2.977 122.957 119.914 0.110 0.000 2.843 133 V HA 0.065 4.187 4.120 0.003 0.000 0.305 133 V C -0.677 175.294 176.094 -0.206 0.000 1.065 133 V CA -0.045 62.167 62.300 -0.146 0.000 1.116 133 V CB 0.556 32.224 31.823 -0.258 0.000 0.968 133 V HN 0.630 nan 8.190 nan 0.000 0.487 134 Y N 3.011 123.136 120.300 -0.291 0.000 2.485 134 Y HA 0.871 5.423 4.550 0.003 0.000 0.345 134 Y C -0.516 175.186 175.900 -0.330 0.000 0.998 134 Y CA -1.401 56.401 58.100 -0.497 0.000 1.059 134 Y CB 1.459 39.439 38.460 -0.800 0.000 1.234 134 Y HN 0.853 nan 8.280 nan 0.000 0.461 135 H N -0.015 118.992 119.070 -0.105 0.000 3.042 135 H HA 0.478 5.036 4.556 0.003 0.000 0.346 135 H C -1.455 173.989 175.328 0.193 0.000 1.294 135 H CA -1.560 54.525 56.048 0.062 0.000 1.141 135 H CB 0.715 30.474 29.762 -0.004 0.000 1.872 135 H HN 1.132 nan 8.280 nan 0.000 0.541 136 C N 1.784 121.405 119.300 0.536 0.000 2.676 136 C HA 0.708 5.170 4.460 0.003 0.000 0.416 136 C C 0.811 176.017 174.990 0.361 0.000 1.299 136 C CA 0.784 60.045 59.018 0.405 0.000 2.048 136 C CB -1.128 26.831 27.740 0.366 0.000 2.713 136 C HN 0.988 nan 8.230 nan 0.000 0.624 137 A N 6.225 129.149 122.820 0.174 0.000 3.399 137 A HA 0.485 4.807 4.320 0.003 0.000 0.262 137 A C -2.913 174.676 177.584 0.008 0.000 1.145 137 A CA -0.625 51.496 52.037 0.141 0.000 0.916 137 A CB 0.162 19.289 19.000 0.211 0.000 1.360 137 A HN 0.700 nan 8.150 nan 0.000 0.628 138 P HA 0.360 nan 4.420 nan 0.000 0.276 138 P C -2.674 174.592 177.300 -0.057 0.000 1.253 138 P CA -1.032 61.976 63.100 -0.153 0.000 0.766 138 P CB 0.234 31.707 31.700 -0.379 0.000 0.845 139 P HA -0.021 nan 4.420 nan 0.000 0.260 139 P C 1.164 178.475 177.300 0.018 0.000 1.172 139 P CA 1.529 64.635 63.100 0.011 0.000 0.760 139 P CB 0.016 31.721 31.700 0.008 0.000 0.773 140 G N 2.860 111.684 108.800 0.040 0.000 2.225 140 G HA2 -0.312 3.650 3.960 0.003 0.000 0.254 140 G HA3 -0.312 3.650 3.960 0.003 0.000 0.254 140 G C 0.439 175.401 174.900 0.104 0.000 0.988 140 G CA 0.295 45.426 45.100 0.051 0.000 0.625 140 G HN 0.527 nan 8.290 nan 0.000 0.527 141 M N 0.558 120.241 119.600 0.138 0.000 3.017 141 M HA 0.306 4.788 4.480 0.003 0.000 0.423 141 M C 1.607 178.087 176.300 0.299 0.000 1.395 141 M CA -0.216 55.266 55.300 0.304 0.000 0.816 141 M CB 1.286 34.143 32.600 0.427 0.000 1.440 141 M HN 0.021 nan 8.290 nan 0.000 0.506 142 V N 1.655 121.673 119.914 0.175 0.000 2.237 142 V HA -0.143 3.979 4.120 0.003 0.000 0.245 142 V C -0.562 175.635 176.094 0.173 0.000 1.046 142 V CA 2.049 64.436 62.300 0.145 0.000 1.007 142 V CB -1.490 30.402 31.823 0.114 0.000 0.638 142 V HN 0.347 nan 8.190 nan 0.000 0.445 143 P HA -0.204 nan 4.420 nan 0.000 0.216 143 P C 1.432 178.846 177.300 0.190 0.000 1.150 143 P CA 1.707 64.864 63.100 0.095 0.000 0.837 143 P CB -0.208 31.508 31.700 0.026 0.000 0.786 144 W N 1.193 122.537 121.300 0.073 0.000 2.338 144 W HA -0.173 4.489 4.660 0.003 0.000 0.304 144 W C 2.460 179.060 176.519 0.135 0.000 1.212 144 W CA 1.605 58.996 57.345 0.077 0.000 1.264 144 W CB -1.354 28.201 29.460 0.158 0.000 1.142 144 W HN 0.109 nan 8.180 nan 0.000 0.512 145 H N -1.369 117.712 119.070 0.018 0.000 2.389 145 H HA -0.126 4.432 4.556 0.003 0.000 0.299 145 H C 2.173 177.470 175.328 -0.052 0.000 1.081 145 H CA 1.956 57.926 56.048 -0.130 0.000 1.345 145 H CB -0.360 29.400 29.762 -0.003 0.000 1.393 145 H HN 0.014 nan 8.280 nan 0.000 0.520 146 V N 1.217 121.207 119.914 0.127 0.000 2.307 146 V HA -0.182 3.940 4.120 0.003 0.000 0.245 146 V C 2.694 178.790 176.094 0.003 0.000 1.045 146 V CA 1.609 63.937 62.300 0.047 0.000 1.024 146 V CB -0.428 31.358 31.823 -0.062 0.000 0.651 146 V HN 0.379 nan 8.190 nan 0.000 0.449 147 V N -2.634 117.299 119.914 0.032 0.000 3.510 147 V HA 0.080 4.202 4.120 0.003 0.000 0.270 147 V C 1.601 177.759 176.094 0.107 0.000 1.201 147 V CA 1.436 63.775 62.300 0.064 0.000 1.166 147 V CB -0.220 31.727 31.823 0.206 0.000 0.825 147 V HN 0.421 nan 8.190 nan 0.000 0.484 148 S N 0.819 116.540 115.700 0.035 0.000 2.634 148 S HA 0.494 4.966 4.470 0.003 0.000 0.221 148 S C 1.560 176.220 174.600 0.100 0.000 0.952 148 S CA 0.640 58.878 58.200 0.063 0.000 0.930 148 S CB 0.273 63.314 63.200 -0.265 0.000 0.780 148 S HN 1.310 nan 8.310 nan 0.000 0.498 149 G N 1.156 109.974 108.800 0.030 0.000 2.176 149 G HA2 -0.177 3.785 3.960 0.003 0.000 0.232 149 G HA3 -0.177 3.785 3.960 0.003 0.000 0.232 149 G C 0.413 175.336 174.900 0.039 0.000 0.986 149 G CA -0.384 44.727 45.100 0.017 0.000 0.643 149 G HN 0.685 nan 8.290 nan 0.000 0.522 150 G N 0.665 109.488 108.800 0.039 0.000 3.102 150 G HA2 0.530 4.492 3.960 0.003 0.000 0.264 150 G HA3 0.530 4.492 3.960 0.003 0.000 0.264 150 G C 0.110 175.235 174.900 0.375 0.000 0.788 150 G CA 0.551 45.725 45.100 0.122 0.000 2.029 150 G HN 1.496 nan 8.290 nan 0.000 0.608 151 N N -0.638 118.244 118.700 0.304 0.000 2.859 151 N HA 0.715 5.457 4.740 0.003 0.000 0.250 151 N C -0.113 175.257 175.510 -0.234 0.000 1.341 151 N CA -0.389 52.690 53.050 0.049 0.000 0.881 151 N CB 1.110 39.595 38.487 -0.004 0.000 1.516 151 N HN 0.257 nan 8.380 nan 0.000 0.503 152 G N -0.745 107.531 108.800 -0.872 0.000 2.772 152 G HA2 0.903 4.865 3.960 0.003 0.000 0.284 152 G HA3 0.903 4.865 3.960 0.003 0.000 0.284 152 G C -1.756 172.602 174.900 -0.903 0.000 1.217 152 G CA -0.303 44.270 45.100 -0.877 0.000 0.831 152 G HN 1.048 nan 8.290 nan 0.000 0.523 153 A N -1.008 121.385 122.820 -0.712 0.000 2.593 153 A HA 0.837 5.159 4.320 0.003 0.000 0.290 153 A C -0.952 176.593 177.584 -0.065 0.000 1.126 153 A CA -0.226 51.595 52.037 -0.361 0.000 0.695 153 A CB 1.284 20.043 19.000 -0.403 0.000 1.290 153 A HN 1.857 nan 8.150 nan 0.000 0.414 154 I N -1.849 118.775 120.570 0.090 0.000 2.957 154 I HA 0.862 5.034 4.170 0.003 0.000 0.310 154 I C -0.693 175.457 176.117 0.055 0.000 1.063 154 I CA -1.168 60.181 61.300 0.083 0.000 1.033 154 I CB 2.206 40.325 38.000 0.199 0.000 1.230 154 I HN 0.769 nan 8.210 nan 0.000 0.447 155 M N 4.465 124.073 119.600 0.015 0.000 2.253 155 M HA 0.547 5.029 4.480 0.003 0.000 0.314 155 M C -1.858 174.482 176.300 0.067 0.000 1.019 155 M CA -0.688 54.637 55.300 0.040 0.000 0.932 155 M CB 1.807 34.385 32.600 -0.037 0.000 1.606 155 M HN 0.531 nan 8.290 nan 0.000 0.430 156 V N 6.797 126.809 119.914 0.163 0.000 2.277 156 V HA 0.329 4.451 4.120 0.003 0.000 0.269 156 V C -0.003 176.195 176.094 0.173 0.000 1.036 156 V CA -0.585 61.791 62.300 0.128 0.000 0.821 156 V CB 0.610 32.541 31.823 0.179 0.000 1.052 156 V HN 0.832 nan 8.190 nan 0.000 0.462 157 L N 6.912 128.117 121.223 -0.031 0.000 2.439 157 L HA 0.332 4.674 4.340 0.003 0.000 0.269 157 L C -2.018 174.873 176.870 0.035 0.000 1.179 157 L CA -1.563 53.234 54.840 -0.072 0.000 0.828 157 L CB 0.918 42.769 42.059 -0.347 0.000 1.106 157 L HN 0.363 nan 8.230 nan 0.000 0.467 158 P HA 0.067 nan 4.420 nan 0.000 0.269 158 P C 0.030 177.440 177.300 0.183 0.000 1.209 158 P CA -0.143 63.017 63.100 0.100 0.000 0.776 158 P CB 0.462 32.191 31.700 0.048 0.000 0.876 159 R N 2.313 122.918 120.500 0.175 0.000 2.139 159 R HA -0.164 4.178 4.340 0.003 0.000 0.243 159 R C 1.419 177.770 176.300 0.084 0.000 1.145 159 R CA 1.369 57.554 56.100 0.141 0.000 0.976 159 R CB -0.237 30.097 30.300 0.057 0.000 0.866 159 R HN 0.649 nan 8.270 nan 0.000 0.449 160 E N 0.634 120.888 120.200 0.090 0.000 2.419 160 E HA 0.113 4.465 4.350 0.003 0.000 0.190 160 E C 0.574 177.196 176.600 0.038 0.000 1.040 160 E CA 0.543 56.995 56.400 0.087 0.000 0.900 160 E CB 0.171 29.960 29.700 0.149 0.000 1.054 160 E HN 0.272 nan 8.360 nan 0.000 0.462 161 G N 1.148 109.945 108.800 -0.005 0.000 2.782 161 G HA2 -0.251 3.711 3.960 0.003 0.000 0.228 161 G HA3 -0.251 3.711 3.960 0.003 0.000 0.228 161 G C -0.447 174.279 174.900 -0.290 0.000 1.372 161 G CA -0.214 44.797 45.100 -0.150 0.000 0.862 161 G HN 0.231 nan 8.290 nan 0.000 0.547 162 L N 0.273 121.247 121.223 -0.416 0.000 2.418 162 L HA 0.688 5.030 4.340 0.003 0.000 0.265 162 L C 0.654 177.209 176.870 -0.525 0.000 1.143 162 L CA -0.517 54.039 54.840 -0.473 0.000 0.809 162 L CB 1.147 42.927 42.059 -0.465 0.000 1.124 162 L HN 0.710 nan 8.230 nan 0.000 0.456 163 H N -1.264 117.744 119.070 -0.102 0.000 2.980 163 H HA 0.270 4.828 4.556 0.003 0.000 0.367 163 H C -0.963 174.348 175.328 -0.028 0.000 1.206 163 H CA -0.914 55.086 56.048 -0.079 0.000 1.126 163 H CB 1.644 31.380 29.762 -0.044 0.000 1.838 163 H HN 0.661 nan 8.280 nan 0.000 0.552 164 D N 0.152 120.536 120.400 -0.026 0.000 2.447 164 D HA 0.108 4.750 4.640 0.003 0.000 0.265 164 D C 1.577 177.903 176.300 0.043 0.000 1.250 164 D CA -0.229 53.714 54.000 -0.095 0.000 1.046 164 D CB 0.074 40.743 40.800 -0.219 0.000 1.095 164 D HN 0.646 nan 8.370 nan 0.000 0.555 165 G N -0.944 107.880 108.800 0.040 0.000 2.470 165 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 165 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 165 G C 1.253 176.170 174.900 0.029 0.000 1.121 165 G CA 0.508 45.634 45.100 0.043 0.000 0.766 165 G HN 0.489 nan 8.290 nan 0.000 0.553 166 K N -0.735 119.678 120.400 0.022 0.000 2.393 166 K HA 0.312 4.634 4.320 0.003 0.000 0.193 166 K C 1.479 178.074 176.600 -0.007 0.000 1.026 166 K CA 0.444 56.735 56.287 0.007 0.000 1.064 166 K CB 0.523 33.028 32.500 0.009 0.000 0.833 166 K HN 0.290 nan 8.250 nan 0.000 0.521 167 G N 1.514 110.313 108.800 -0.002 0.000 2.148 167 G HA2 -0.170 3.792 3.960 0.003 0.000 0.203 167 G HA3 -0.170 3.792 3.960 0.003 0.000 0.203 167 G C -0.387 174.542 174.900 0.048 0.000 0.993 167 G CA -0.429 44.638 45.100 -0.055 0.000 0.661 167 G HN -0.018 nan 8.290 nan 0.000 0.518 168 K N 0.686 121.139 120.400 0.089 0.000 2.118 168 K HA 0.766 5.088 4.320 0.003 0.000 0.264 168 K C 0.679 177.331 176.600 0.087 0.000 1.000 168 K CA 0.057 56.399 56.287 0.092 0.000 0.929 168 K CB 1.300 33.803 32.500 0.005 0.000 1.021 168 K HN 0.740 nan 8.250 nan 0.000 0.463 169 A N 2.788 125.604 122.820 -0.007 0.000 2.477 169 A HA 0.329 4.651 4.320 0.003 0.000 0.246 169 A C -0.224 177.182 177.584 -0.297 0.000 1.078 169 A CA -0.219 51.668 52.037 -0.249 0.000 0.770 169 A CB -0.191 18.691 19.000 -0.196 0.000 1.011 169 A HN 0.592 nan 8.150 nan 0.000 0.494 170 L N 2.864 123.838 121.223 -0.414 0.000 2.316 170 L HA 0.392 4.734 4.340 0.003 0.000 0.280 170 L C -0.337 176.406 176.870 -0.213 0.000 1.006 170 L CA -0.166 54.381 54.840 -0.489 0.000 0.836 170 L CB 1.873 43.413 42.059 -0.865 0.000 1.221 170 L HN 0.690 nan 8.230 nan 0.000 0.418 171 T N 1.872 116.428 114.554 0.003 0.000 2.791 171 T HA 0.432 4.784 4.350 0.003 0.000 0.288 171 T C -0.589 174.242 174.700 0.218 0.000 0.999 171 T CA -0.447 61.649 62.100 -0.006 0.000 0.952 171 T CB 0.582 69.394 68.868 -0.093 0.000 0.938 171 T HN 0.286 nan 8.240 nan 0.000 0.444 172 Y N 0.809 121.249 120.300 0.234 0.000 2.301 172 Y HA 0.514 5.066 4.550 0.003 0.000 0.325 172 Y C 0.765 176.664 175.900 -0.000 0.000 1.203 172 Y CA -1.155 56.986 58.100 0.068 0.000 1.255 172 Y CB 0.535 38.997 38.460 0.003 0.000 1.232 172 Y HN 0.412 nan 8.280 nan 0.000 0.501 173 D N 1.040 121.525 120.400 0.142 0.000 2.213 173 D HA -0.015 4.627 4.640 0.003 0.000 0.205 173 D C 0.132 176.501 176.300 0.116 0.000 0.961 173 D CA 1.139 55.187 54.000 0.080 0.000 0.853 173 D CB 0.306 41.135 40.800 0.048 0.000 0.967 173 D HN 0.752 nan 8.370 nan 0.000 0.496 174 K N -0.383 120.105 120.400 0.147 0.000 2.548 174 K HA 0.583 4.905 4.320 0.003 0.000 0.282 174 K C -1.439 175.113 176.600 -0.080 0.000 1.006 174 K CA -0.831 55.486 56.287 0.049 0.000 0.892 174 K CB 2.385 34.839 32.500 -0.077 0.000 1.499 174 K HN -0.076 nan 8.250 nan 0.000 0.433 175 I N 1.126 121.547 120.570 -0.249 0.000 2.656 175 I HA 0.469 4.641 4.170 0.003 0.000 0.292 175 I C -1.929 173.950 176.117 -0.396 0.000 1.144 175 I CA -0.852 60.249 61.300 -0.331 0.000 1.038 175 I CB 1.666 39.444 38.000 -0.370 0.000 1.244 175 I HN 0.696 nan 8.210 nan 0.000 0.420 176 Y N 6.086 126.357 120.300 -0.049 0.000 2.485 176 Y HA 0.435 4.987 4.550 0.003 0.000 0.345 176 Y C -1.046 174.847 175.900 -0.012 0.000 0.998 176 Y CA -0.545 57.508 58.100 -0.079 0.000 1.059 176 Y CB 1.759 40.133 38.460 -0.144 0.000 1.234 176 Y HN 0.421 nan 8.280 nan 0.000 0.461 177 Y N 2.358 122.663 120.300 0.008 0.000 2.345 177 Y HA 0.649 5.201 4.550 0.003 0.000 0.331 177 Y C -1.452 174.363 175.900 -0.141 0.000 0.959 177 Y CA -1.914 56.152 58.100 -0.057 0.000 1.204 177 Y CB 0.753 39.188 38.460 -0.041 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.586 126.243 119.914 -0.428 0.000 2.333 178 V HA 0.535 4.657 4.120 0.003 0.000 0.274 178 V C 0.601 176.168 176.094 -0.878 0.000 1.028 178 V CA -0.431 61.431 62.300 -0.730 0.000 0.851 178 V CB 0.958 32.301 31.823 -0.800 0.000 1.000 178 V HN 0.991 nan 8.190 nan 0.000 0.456 179 G N 3.539 111.784 108.800 -0.925 0.000 2.325 179 G HA2 0.527 4.489 3.960 0.003 0.000 0.298 179 G HA3 0.527 4.489 3.960 0.003 0.000 0.298 179 G C -0.519 174.245 174.900 -0.226 0.000 1.134 179 G CA -0.311 44.471 45.100 -0.529 0.000 0.876 179 G HN 0.713 nan 8.290 nan 0.000 0.452 180 E N 1.328 121.490 120.200 -0.064 0.000 2.166 180 E HA 0.417 4.769 4.350 0.003 0.000 0.275 180 E C -0.867 175.717 176.600 -0.026 0.000 0.941 180 E CA -0.718 55.758 56.400 0.128 0.000 0.784 180 E CB 1.322 31.244 29.700 0.370 0.000 1.115 180 E HN 0.318 nan 8.360 nan 0.000 0.399 181 Q N 3.585 123.306 119.800 -0.131 0.000 2.325 181 Q HA 0.197 4.539 4.340 0.003 0.000 0.270 181 Q C -1.731 174.021 176.000 -0.414 0.000 1.020 181 Q CA -0.820 54.770 55.803 -0.356 0.000 0.785 181 Q CB 1.297 29.672 28.738 -0.606 0.000 1.259 181 Q HN 0.548 nan 8.270 nan 0.000 0.452 182 D N 3.381 123.576 120.400 -0.341 0.000 2.295 182 D HA 0.255 4.897 4.640 0.003 0.000 0.248 182 D C -0.777 175.263 176.300 -0.433 0.000 1.154 182 D CA -0.100 53.709 54.000 -0.318 0.000 0.857 182 D CB 0.355 41.070 40.800 -0.142 0.000 1.117 182 D HN 0.211 nan 8.370 nan 0.000 0.468 183 F N 1.109 120.884 119.950 -0.291 0.000 2.492 183 F HA 0.366 4.895 4.527 0.003 0.000 0.327 183 F C -0.387 175.137 175.800 -0.461 0.000 1.079 183 F CA -1.022 56.848 58.000 -0.216 0.000 0.967 183 F CB 1.535 40.417 39.000 -0.197 0.000 1.169 183 F HN 0.195 nan 8.300 nan 0.000 0.472 184 Y N 1.681 122.141 120.300 0.267 0.000 2.749 184 Y HA 0.488 5.040 4.550 0.003 0.000 0.343 184 Y C -0.698 175.304 175.900 0.171 0.000 1.015 184 Y CA -0.947 57.264 58.100 0.187 0.000 1.270 184 Y CB 1.033 39.571 38.460 0.130 0.000 1.097 184 Y HN 0.142 nan 8.280 nan 0.000 0.571 185 V N 4.528 124.589 119.914 0.245 0.000 2.383 185 V HA 0.358 4.480 4.120 0.003 0.000 0.275 185 V C -2.152 174.160 176.094 0.364 0.000 1.036 185 V CA -2.374 60.055 62.300 0.214 0.000 0.889 185 V CB 1.157 32.950 31.823 -0.050 0.000 0.985 185 V HN 0.409 nan 8.190 nan 0.000 0.459 186 P HA 0.241 nan 4.420 nan 0.000 0.267 186 P C -0.400 177.074 177.300 0.291 0.000 1.200 186 P CA 0.025 63.300 63.100 0.293 0.000 0.772 186 P CB 0.550 32.441 31.700 0.318 0.000 0.855 187 R N 1.445 122.036 120.500 0.152 0.000 2.740 187 R HA 0.354 4.696 4.340 0.003 0.000 0.282 187 R C -0.061 176.245 176.300 0.010 0.000 0.969 187 R CA -0.858 55.251 56.100 0.014 0.000 0.918 187 R CB 1.232 31.456 30.300 -0.127 0.000 1.175 187 R HN 0.505 nan 8.270 nan 0.000 0.464 188 D N -0.077 120.308 120.400 -0.026 0.000 2.447 188 D HA -0.067 4.575 4.640 0.003 0.000 0.265 188 D C 0.774 177.055 176.300 -0.032 0.000 1.250 188 D CA -0.469 53.519 54.000 -0.021 0.000 1.046 188 D CB 0.418 41.199 40.800 -0.031 0.000 1.095 188 D HN 0.646 nan 8.370 nan 0.000 0.555 189 E N -0.812 119.374 120.200 -0.024 0.000 2.338 189 E HA -0.197 4.155 4.350 0.003 0.000 0.197 189 E C 0.579 177.158 176.600 -0.035 0.000 1.007 189 E CA 0.589 56.974 56.400 -0.024 0.000 0.849 189 E CB -0.421 29.269 29.700 -0.016 0.000 0.774 189 E HN 0.275 nan 8.360 nan 0.000 0.506 190 N N 0.543 119.217 118.700 -0.044 0.000 2.398 190 N HA 0.032 4.774 4.740 0.003 0.000 0.188 190 N C 0.991 176.456 175.510 -0.074 0.000 1.122 190 N CA 0.944 53.964 53.050 -0.050 0.000 0.866 190 N CB 1.058 39.519 38.487 -0.044 0.000 0.970 190 N HN 0.472 nan 8.380 nan 0.000 0.462 191 G N 0.622 109.362 108.800 -0.099 0.000 2.157 191 G HA2 -0.236 3.726 3.960 0.003 0.000 0.248 191 G HA3 -0.236 3.726 3.960 0.003 0.000 0.248 191 G C -0.134 174.613 174.900 -0.254 0.000 0.979 191 G CA -0.021 44.984 45.100 -0.159 0.000 0.650 191 G HN 0.132 nan 8.290 nan 0.000 0.529 192 K N 0.278 120.564 120.400 -0.190 0.000 2.156 192 K HA 0.510 4.832 4.320 0.003 0.000 0.271 192 K C 0.096 176.596 176.600 -0.167 0.000 0.995 192 K CA -0.945 55.232 56.287 -0.183 0.000 0.890 192 K CB 0.766 33.222 32.500 -0.073 0.000 1.073 192 K HN 0.271 nan 8.250 nan 0.000 0.454 193 Y N 1.469 121.780 120.300 0.018 0.000 2.497 193 Y HA 0.004 4.556 4.550 0.003 0.000 0.334 193 Y C 1.087 176.982 175.900 -0.008 0.000 1.199 193 Y CA 0.344 58.462 58.100 0.030 0.000 1.425 193 Y CB 0.604 39.092 38.460 0.047 0.000 1.291 193 Y HN 0.223 nan 8.280 nan 0.000 0.562 194 K N 3.540 124.035 120.400 0.158 0.000 2.118 194 K HA 0.382 4.704 4.320 0.003 0.000 0.264 194 K C -0.700 175.835 176.600 -0.108 0.000 1.000 194 K CA -0.845 55.407 56.287 -0.059 0.000 0.929 194 K CB 0.972 33.381 32.500 -0.152 0.000 1.021 194 K HN 0.508 nan 8.250 nan 0.000 0.463 195 K N 1.858 122.089 120.400 -0.282 0.000 2.259 195 K HA 0.413 4.735 4.320 0.003 0.000 0.249 195 K C -1.218 175.146 176.600 -0.393 0.000 0.942 195 K CA -0.815 55.373 56.287 -0.164 0.000 0.816 195 K CB 1.410 33.876 32.500 -0.057 0.000 1.155 195 K HN 0.388 nan 8.250 nan 0.000 0.428 196 Y N 0.106 120.503 120.300 0.161 0.000 2.512 196 Y HA 0.148 4.700 4.550 0.003 0.000 0.348 196 Y C 1.109 177.149 175.900 0.234 0.000 0.990 196 Y CA -0.822 57.370 58.100 0.154 0.000 1.033 196 Y CB 1.954 40.476 38.460 0.104 0.000 1.259 196 Y HN 0.641 nan 8.280 nan 0.000 0.461 197 E N 1.648 122.006 120.200 0.264 0.000 2.047 197 E HA 0.018 4.370 4.350 0.003 0.000 0.191 197 E C 0.090 176.812 176.600 0.203 0.000 0.987 197 E CA 1.229 57.749 56.400 0.199 0.000 0.799 197 E CB 0.163 29.933 29.700 0.116 0.000 0.752 197 E HN 0.562 nan 8.360 nan 0.000 0.449 198 A N -0.097 122.737 122.820 0.023 0.000 2.469 198 A HA 0.404 4.726 4.320 0.003 0.000 0.299 198 A C -2.245 175.056 177.584 -0.473 0.000 1.098 198 A CA -1.403 50.544 52.037 -0.149 0.000 0.737 198 A CB 1.046 20.037 19.000 -0.016 0.000 1.312 198 A HN -0.202 nan 8.150 nan 0.000 0.414 199 P HA -0.135 nan 4.420 nan 0.000 0.215 199 P C 1.646 179.003 177.300 0.095 0.000 1.157 199 P CA 2.311 65.254 63.100 -0.262 0.000 0.874 199 P CB 0.150 31.832 31.700 -0.031 0.000 0.790 200 G N -0.309 108.560 108.800 0.115 0.000 2.448 200 G HA2 -0.233 3.729 3.960 0.003 0.000 0.219 200 G HA3 -0.233 3.729 3.960 0.003 0.000 0.219 200 G C 1.122 175.995 174.900 -0.046 0.000 1.127 200 G CA 0.730 45.872 45.100 0.069 0.000 0.766 200 G HN 0.190 nan 8.290 nan 0.000 0.552 201 D N 1.062 121.431 120.400 -0.053 0.000 2.221 201 D HA -0.052 4.590 4.640 0.003 0.000 0.204 201 D C 2.564 178.738 176.300 -0.211 0.000 0.982 201 D CA 1.167 55.153 54.000 -0.024 0.000 0.857 201 D CB -0.171 40.703 40.800 0.124 0.000 0.934 201 D HN 0.381 nan 8.370 nan 0.000 0.475 202 A N -0.539 121.982 122.820 -0.498 0.000 2.218 202 A HA -0.034 4.288 4.320 0.003 0.000 0.209 202 A C 1.819 179.145 177.584 -0.430 0.000 1.168 202 A CA -0.050 51.427 52.037 -0.933 0.000 0.804 202 A CB -0.496 17.919 19.000 -0.975 0.000 0.834 202 A HN 0.203 nan 8.150 nan 0.000 0.482 203 Y N 0.778 120.802 120.300 -0.461 0.000 2.053 203 Y HA -0.288 4.264 4.550 0.003 0.000 0.277 203 Y C 2.333 177.969 175.900 -0.439 0.000 1.159 203 Y CA 2.545 60.233 58.100 -0.686 0.000 1.125 203 Y CB -0.169 37.779 38.460 -0.854 0.000 0.969 203 Y HN 0.468 nan 8.280 nan 0.000 0.492 204 E N -0.362 119.758 120.200 -0.134 0.000 2.058 204 E HA -0.245 4.107 4.350 0.003 0.000 0.194 204 E C 1.776 178.294 176.600 -0.138 0.000 0.997 204 E CA 1.576 57.915 56.400 -0.102 0.000 0.801 204 E CB -0.134 29.558 29.700 -0.014 0.000 0.746 204 E HN 0.514 nan 8.360 nan 0.000 0.450 205 D N -0.583 119.758 120.400 -0.098 0.000 2.144 205 D HA -0.115 4.527 4.640 0.003 0.000 0.199 205 D C 1.885 178.158 176.300 -0.045 0.000 0.984 205 D CA 1.327 55.316 54.000 -0.019 0.000 0.834 205 D CB -0.363 40.496 40.800 0.098 0.000 0.955 205 D HN 0.163 nan 8.370 nan 0.000 0.465 206 T N 0.195 114.665 114.554 -0.140 0.000 2.812 206 T HA -0.056 4.296 4.350 0.003 0.000 0.264 206 T C 2.239 176.845 174.700 -0.156 0.000 1.042 206 T CA 0.529 62.576 62.100 -0.088 0.000 1.140 206 T CB -0.224 68.600 68.868 -0.073 0.000 0.870 206 T HN -0.034 nan 8.240 nan 0.000 0.445 207 V N 1.743 121.454 119.914 -0.340 0.000 2.407 207 V HA -0.178 3.944 4.120 0.003 0.000 0.248 207 V C 2.481 178.477 176.094 -0.164 0.000 1.055 207 V CA 1.602 63.711 62.300 -0.318 0.000 1.049 207 V CB -0.549 31.016 31.823 -0.430 0.000 0.662 207 V HN 0.450 nan 8.190 nan 0.000 0.455 208 K N 0.123 120.458 120.400 -0.107 0.000 2.026 208 K HA -0.169 4.153 4.320 0.003 0.000 0.208 208 K C 2.029 178.626 176.600 -0.006 0.000 1.048 208 K CA 1.803 58.065 56.287 -0.043 0.000 0.929 208 K CB -0.184 32.308 32.500 -0.015 0.000 0.713 208 K HN 0.353 nan 8.250 nan 0.000 0.439 209 V N 1.484 121.417 119.914 0.032 0.000 2.343 209 V HA -0.282 3.840 4.120 0.003 0.000 0.247 209 V C 2.382 178.534 176.094 0.097 0.000 1.051 209 V CA 1.987 64.359 62.300 0.120 0.000 1.036 209 V CB -0.460 31.498 31.823 0.225 0.000 0.654 209 V HN 0.385 nan 8.190 nan 0.000 0.451 210 M N -0.534 119.010 119.600 -0.094 0.000 2.108 210 M HA -0.212 4.270 4.480 0.003 0.000 0.261 210 M C 2.376 178.554 176.300 -0.202 0.000 1.066 210 M CA 1.886 56.944 55.300 -0.402 0.000 1.107 210 M CB -0.501 31.837 32.600 -0.436 0.000 1.356 210 M HN 0.165 nan 8.290 nan 0.000 0.406 211 R N -0.231 120.208 120.500 -0.102 0.000 2.237 211 R HA -0.086 4.256 4.340 0.003 0.000 0.219 211 R C 2.190 178.487 176.300 -0.006 0.000 1.080 211 R CA 1.647 57.715 56.100 -0.053 0.000 0.995 211 R CB -0.568 29.707 30.300 -0.042 0.000 0.875 211 R HN 0.548 nan 8.270 nan 0.000 0.462 212 T N -1.581 112.991 114.554 0.030 0.000 3.035 212 T HA 0.004 4.356 4.350 0.003 0.000 0.268 212 T C 1.132 175.882 174.700 0.082 0.000 1.109 212 T CA 0.380 62.517 62.100 0.062 0.000 1.119 212 T CB -0.181 68.742 68.868 0.092 0.000 0.900 212 T HN 0.302 nan 8.240 nan 0.000 0.503 213 L N 0.362 121.640 121.223 0.091 0.000 4.001 213 L HA -0.140 4.202 4.340 0.003 0.000 0.413 213 L C -0.477 176.518 176.870 0.207 0.000 1.185 213 L CA 0.583 55.501 54.840 0.130 0.000 0.963 213 L CB -2.797 39.306 42.059 0.073 0.000 1.976 213 L HN 0.384 nan 8.230 nan 0.000 0.939 214 T N 0.242 114.956 114.554 0.265 0.000 2.934 214 T HA 0.432 4.784 4.350 0.003 0.000 0.328 214 T C -2.285 172.501 174.700 0.143 0.000 1.068 214 T CA -1.089 61.114 62.100 0.170 0.000 1.018 214 T CB 1.797 70.728 68.868 0.106 0.000 1.009 214 T HN -0.089 nan 8.240 nan 0.000 0.471 215 P HA 0.135 nan 4.420 nan 0.000 0.268 215 P C 1.198 178.392 177.300 -0.176 0.000 1.205 215 P CA -0.216 62.589 63.100 -0.492 0.000 0.771 215 P CB 0.660 32.047 31.700 -0.521 0.000 0.858 216 T N -0.773 113.730 114.554 -0.085 0.000 2.985 216 T HA -0.037 4.315 4.350 0.003 0.000 0.266 216 T C 0.270 174.901 174.700 -0.115 0.000 1.076 216 T CA 1.038 63.174 62.100 0.060 0.000 1.135 216 T CB -0.568 68.496 68.868 0.327 0.000 0.890 216 T HN 0.476 nan 8.240 nan 0.000 0.480 217 H N -0.657 118.341 119.070 -0.119 0.000 2.806 217 H HA 0.706 5.264 4.556 0.003 0.000 0.367 217 H C -1.416 173.833 175.328 -0.131 0.000 1.136 217 H CA -0.942 55.051 56.048 -0.092 0.000 1.178 217 H CB 2.200 31.945 29.762 -0.029 0.000 1.718 217 H HN 0.023 nan 8.280 nan 0.000 0.540 218 V N 3.537 123.411 119.914 -0.065 0.000 2.409 218 V HA 0.532 4.654 4.120 0.003 0.000 0.290 218 V C -0.481 175.473 176.094 -0.233 0.000 1.017 218 V CA -0.771 61.436 62.300 -0.156 0.000 0.841 218 V CB 1.325 33.038 31.823 -0.184 0.000 1.003 218 V HN 0.683 nan 8.190 nan 0.000 0.426 219 V N 1.400 121.187 119.914 -0.211 0.000 3.040 219 V HA 0.784 4.906 4.120 0.003 0.000 0.312 219 V C -1.257 174.726 176.094 -0.184 0.000 1.115 219 V CA -0.826 61.324 62.300 -0.250 0.000 0.998 219 V CB 2.464 34.272 31.823 -0.026 0.000 1.042 219 V HN 0.421 nan 8.190 nan 0.000 0.433 220 F N 1.291 121.179 119.950 -0.103 0.000 2.422 220 F HA 0.570 5.099 4.527 0.003 0.000 0.333 220 F C 1.279 176.991 175.800 -0.147 0.000 1.095 220 F CA -0.781 57.126 58.000 -0.156 0.000 1.038 220 F CB 0.629 39.533 39.000 -0.159 0.000 1.156 220 F HN 0.933 nan 8.300 nan 0.000 0.483 221 N N 1.359 120.064 118.700 0.007 0.000 2.721 221 N HA -0.246 4.496 4.740 0.003 0.000 0.249 221 N C 1.011 176.523 175.510 0.005 0.000 1.072 221 N CA 0.656 53.676 53.050 -0.050 0.000 0.710 221 N CB -0.680 37.761 38.487 -0.075 0.000 0.993 221 N HN 1.172 nan 8.380 nan 0.000 0.547 222 G N -2.129 106.697 108.800 0.043 0.000 2.176 222 G HA2 -0.043 3.919 3.960 0.003 0.000 0.253 222 G HA3 -0.043 3.919 3.960 0.003 0.000 0.253 222 G C -0.026 174.944 174.900 0.116 0.000 0.979 222 G CA 0.654 45.825 45.100 0.120 0.000 0.641 222 G HN 1.323 nan 8.290 nan 0.000 0.530 223 A N -1.415 121.438 122.820 0.055 0.000 2.605 223 A HA 0.752 5.074 4.320 0.003 0.000 0.294 223 A C -0.199 177.373 177.584 -0.020 0.000 1.062 223 A CA 0.085 52.127 52.037 0.008 0.000 0.682 223 A CB 1.013 19.998 19.000 -0.026 0.000 1.278 223 A HN 1.457 nan 8.150 nan 0.000 0.410 224 V N 1.553 121.452 119.914 -0.026 0.000 2.557 224 V HA 0.386 4.508 4.120 0.003 0.000 0.301 224 V C 1.689 177.746 176.094 -0.061 0.000 1.026 224 V CA 2.029 64.295 62.300 -0.057 0.000 1.137 224 V CB 0.325 32.129 31.823 -0.032 0.000 0.917 224 V HN 2.483 nan 8.190 nan 0.000 0.484 225 G N 3.987 112.734 108.800 -0.089 0.000 2.168 225 G HA2 -0.257 3.705 3.960 0.003 0.000 0.263 225 G HA3 -0.257 3.705 3.960 0.003 0.000 0.263 225 G C 0.996 175.855 174.900 -0.068 0.000 0.977 225 G CA 0.508 45.556 45.100 -0.087 0.000 0.659 225 G HN 1.406 nan 8.290 nan 0.000 0.533 226 A N -0.548 122.242 122.820 -0.050 0.000 2.024 226 A HA 0.302 4.624 4.320 0.003 0.000 0.220 226 A C 1.884 179.435 177.584 -0.056 0.000 1.164 226 A CA 1.649 53.664 52.037 -0.037 0.000 0.643 226 A CB -0.140 18.848 19.000 -0.020 0.000 0.806 226 A HN 0.972 nan 8.150 nan 0.000 0.451 227 L N 0.604 121.783 121.223 -0.073 0.000 3.062 227 L HA 0.203 4.545 4.340 0.003 0.000 0.255 227 L C 0.394 177.176 176.870 -0.146 0.000 1.274 227 L CA -0.014 54.748 54.840 -0.129 0.000 1.047 227 L CB -0.049 41.914 42.059 -0.160 0.000 1.402 227 L HN 0.434 nan 8.230 nan 0.000 0.550 228 T N -4.411 110.063 114.554 -0.135 0.000 2.858 228 T HA 0.801 5.153 4.350 0.003 0.000 0.285 228 T C 0.780 175.472 174.700 -0.013 0.000 1.052 228 T CA 0.050 62.052 62.100 -0.163 0.000 1.009 228 T CB 2.437 71.079 68.868 -0.377 0.000 1.241 228 T HN 0.255 nan 8.240 nan 0.000 0.542 229 G N 1.216 110.078 108.800 0.103 0.000 2.622 229 G HA2 -0.315 3.647 3.960 0.003 0.000 0.307 229 G HA3 -0.315 3.647 3.960 0.003 0.000 0.307 229 G C 0.466 175.409 174.900 0.071 0.000 1.226 229 G CA 0.731 45.890 45.100 0.098 0.000 0.997 229 G HN 0.811 nan 8.290 nan 0.000 0.551 230 D N 1.127 121.555 120.400 0.046 0.000 2.348 230 D HA 0.036 4.678 4.640 0.003 0.000 0.216 230 D C 2.044 178.367 176.300 0.039 0.000 0.970 230 D CA 1.082 55.108 54.000 0.042 0.000 0.889 230 D CB -0.000 40.822 40.800 0.036 0.000 0.912 230 D HN 0.549 nan 8.370 nan 0.000 0.524 231 K N 0.366 120.778 120.400 0.020 0.000 2.437 231 K HA 0.319 4.641 4.320 0.003 0.000 0.205 231 K C 0.386 176.947 176.600 -0.065 0.000 1.026 231 K CA -0.307 55.980 56.287 0.001 0.000 1.153 231 K CB 1.148 33.644 32.500 -0.006 0.000 0.863 231 K HN -0.064 nan 8.250 nan 0.000 0.502 232 A N 1.400 124.193 122.820 -0.045 0.000 2.520 232 A HA 0.129 4.451 4.320 0.003 0.000 0.235 232 A C 0.333 177.771 177.584 -0.244 0.000 1.065 232 A CA 0.002 51.972 52.037 -0.112 0.000 0.764 232 A CB 0.035 19.051 19.000 0.027 0.000 1.002 232 A HN 0.244 nan 8.150 nan 0.000 0.502 233 M N 1.439 120.691 119.600 -0.580 0.000 2.226 233 M HA 0.322 4.804 4.480 0.003 0.000 0.324 233 M C 0.781 176.863 176.300 -0.365 0.000 1.112 233 M CA 0.443 55.239 55.300 -0.839 0.000 1.176 233 M CB 0.765 32.206 32.600 -1.932 0.000 1.430 233 M HN 0.871 nan 8.290 nan 0.000 0.462 234 T N -0.710 113.832 114.554 -0.020 0.000 2.916 234 T HA 0.945 5.297 4.350 0.003 0.000 0.292 234 T C -0.831 173.979 174.700 0.183 0.000 1.055 234 T CA -0.873 61.296 62.100 0.115 0.000 1.009 234 T CB 2.067 71.009 68.868 0.123 0.000 1.118 234 T HN 0.883 nan 8.240 nan 0.000 0.497 235 A N 0.447 123.267 122.820 0.001 0.000 2.536 235 A HA 0.983 5.305 4.320 0.003 0.000 0.293 235 A C -1.233 176.275 177.584 -0.127 0.000 1.119 235 A CA -0.689 51.286 52.037 -0.104 0.000 0.654 235 A CB 0.828 19.570 19.000 -0.430 0.000 1.291 235 A HN 1.794 nan 8.150 nan 0.000 0.439 236 A N -0.512 122.258 122.820 -0.083 0.000 2.423 236 A HA 0.714 5.036 4.320 0.003 0.000 0.304 236 A C -0.466 177.126 177.584 0.013 0.000 1.104 236 A CA -0.503 51.520 52.037 -0.023 0.000 0.757 236 A CB 0.985 19.997 19.000 0.019 0.000 1.313 236 A HN 1.650 nan 8.150 nan 0.000 0.423 237 V N 1.325 121.272 119.914 0.055 0.000 2.617 237 V HA 0.371 4.493 4.120 0.003 0.000 0.304 237 V C 1.614 177.745 176.094 0.061 0.000 1.040 237 V CA 2.238 64.591 62.300 0.089 0.000 1.149 237 V CB 0.295 32.170 31.823 0.086 0.000 0.914 237 V HN 2.149 nan 8.190 nan 0.000 0.487 238 G N 3.539 112.371 108.800 0.054 0.000 2.234 238 G HA2 -0.190 3.772 3.960 0.003 0.000 0.235 238 G HA3 -0.190 3.772 3.960 0.003 0.000 0.235 238 G C 0.107 175.025 174.900 0.030 0.000 0.997 238 G CA 0.089 45.206 45.100 0.028 0.000 0.623 238 G HN 0.650 nan 8.290 nan 0.000 0.514 239 E N 0.984 121.218 120.200 0.058 0.000 2.331 239 E HA 0.417 4.769 4.350 0.003 0.000 0.272 239 E C -0.092 176.530 176.600 0.036 0.000 1.036 239 E CA -0.152 56.283 56.400 0.058 0.000 0.864 239 E CB 0.717 30.463 29.700 0.076 0.000 1.035 239 E HN 0.306 nan 8.360 nan 0.000 0.408 240 K N 1.868 122.252 120.400 -0.026 0.000 2.240 240 K HA 0.384 4.706 4.320 0.003 0.000 0.271 240 K C -0.906 175.556 176.600 -0.230 0.000 1.018 240 K CA -0.490 55.669 56.287 -0.214 0.000 0.874 240 K CB 1.534 33.950 32.500 -0.140 0.000 1.098 240 K HN 0.153 nan 8.250 nan 0.000 0.458 241 V N 4.184 123.906 119.914 -0.320 0.000 2.604 241 V HA 0.344 4.466 4.120 0.003 0.000 0.305 241 V C -0.883 175.047 176.094 -0.274 0.000 1.043 241 V CA -1.051 61.169 62.300 -0.133 0.000 0.888 241 V CB 1.746 33.675 31.823 0.176 0.000 0.995 241 V HN 0.564 nan 8.190 nan 0.000 0.429 242 L N 5.841 126.932 121.223 -0.220 0.000 2.307 242 L HA 0.651 4.993 4.340 0.003 0.000 0.284 242 L C -0.632 176.227 176.870 -0.019 0.000 1.023 242 L CA 0.168 54.922 54.840 -0.143 0.000 0.810 242 L CB 1.197 43.026 42.059 -0.382 0.000 1.231 242 L HN 0.556 nan 8.230 nan 0.000 0.423 243 I N 5.962 126.593 120.570 0.101 0.000 2.390 243 I HA 0.316 4.488 4.170 0.003 0.000 0.283 243 I C -0.647 175.601 176.117 0.217 0.000 1.016 243 I CA -0.737 60.655 61.300 0.154 0.000 1.151 243 I CB 1.566 39.643 38.000 0.128 0.000 1.293 243 I HN 0.218 nan 8.210 nan 0.000 0.458 244 V N 5.766 125.795 119.914 0.192 0.000 2.498 244 V HA 0.241 4.363 4.120 0.003 0.000 0.279 244 V C -0.369 175.932 176.094 0.344 0.000 1.048 244 V CA -0.327 62.117 62.300 0.241 0.000 0.967 244 V CB 1.051 32.960 31.823 0.143 0.000 0.988 244 V HN 0.642 nan 8.190 nan 0.000 0.473 245 H N 2.713 121.936 119.070 0.254 0.000 2.667 245 H HA 0.655 5.213 4.556 0.003 0.000 0.353 245 H C -0.297 175.144 175.328 0.189 0.000 1.072 245 H CA -0.212 55.967 56.048 0.217 0.000 1.214 245 H CB 1.602 31.517 29.762 0.254 0.000 1.600 245 H HN 0.796 nan 8.280 nan 0.000 0.527 246 S N 4.566 120.487 115.700 0.368 0.000 2.599 246 S HA 0.467 4.939 4.470 0.003 0.000 0.294 246 S C -1.202 173.520 174.600 0.203 0.000 1.094 246 S CA -0.920 57.435 58.200 0.259 0.000 0.931 246 S CB 2.478 65.807 63.200 0.216 0.000 1.093 246 S HN 0.614 nan 8.310 nan 0.000 0.488 247 Q N 0.648 120.513 119.800 0.109 0.000 2.406 247 Q HA 0.484 4.826 4.340 0.003 0.000 0.244 247 Q C 0.084 176.088 176.000 0.008 0.000 0.884 247 Q CA -0.291 55.542 55.803 0.050 0.000 0.813 247 Q CB 1.582 30.346 28.738 0.043 0.000 1.368 247 Q HN 0.976 nan 8.270 nan 0.000 0.439 248 A N 3.073 125.878 122.820 -0.025 0.000 2.119 248 A HA -0.042 4.280 4.320 0.003 0.000 0.216 248 A C 1.209 178.750 177.584 -0.071 0.000 1.152 248 A CA 1.637 53.641 52.037 -0.055 0.000 0.708 248 A CB 0.158 19.102 19.000 -0.094 0.000 0.805 248 A HN 0.616 nan 8.150 nan 0.000 0.460 249 N N -1.919 116.755 118.700 -0.043 0.000 2.218 249 N HA 0.140 4.882 4.740 0.003 0.000 0.224 249 N C 0.119 175.636 175.510 0.010 0.000 1.248 249 N CA 0.021 53.055 53.050 -0.026 0.000 0.875 249 N CB 0.549 39.026 38.487 -0.016 0.000 1.165 249 N HN 0.363 nan 8.380 nan 0.000 0.485 250 R N 0.113 120.618 120.500 0.008 0.000 2.643 250 R HA 0.257 4.599 4.340 0.003 0.000 0.269 250 R C -1.553 174.730 176.300 -0.027 0.000 1.037 250 R CA -0.624 55.487 56.100 0.018 0.000 0.894 250 R CB 0.880 31.210 30.300 0.050 0.000 1.238 250 R HN -0.028 nan 8.270 nan 0.000 0.459 251 D N 1.298 121.677 120.400 -0.035 0.000 2.449 251 D HA 0.116 4.758 4.640 0.003 0.000 0.236 251 D C -0.170 176.034 176.300 -0.159 0.000 1.149 251 D CA 0.806 54.710 54.000 -0.159 0.000 0.878 251 D CB 1.434 42.228 40.800 -0.010 0.000 1.198 251 D HN 0.455 nan 8.370 nan 0.000 0.446 252 T N -0.357 114.006 114.554 -0.319 0.000 2.841 252 T HA 0.598 4.950 4.350 0.003 0.000 0.296 252 T C -1.435 173.087 174.700 -0.298 0.000 1.166 252 T CA -1.001 60.965 62.100 -0.223 0.000 1.007 252 T CB 1.064 69.840 68.868 -0.152 0.000 1.253 252 T HN 0.515 nan 8.240 nan 0.000 0.511 253 R N 1.842 122.223 120.500 -0.199 0.000 2.718 253 R HA 0.393 4.735 4.340 0.003 0.000 0.266 253 R C -3.224 172.842 176.300 -0.389 0.000 1.776 253 R CA -1.758 54.243 56.100 -0.165 0.000 1.567 253 R CB 0.705 31.046 30.300 0.068 0.000 1.336 253 R HN 0.321 nan 8.270 nan 0.000 0.619 254 P HA 0.041 nan 4.420 nan 0.000 0.269 254 P C -1.079 175.446 177.300 -1.292 0.000 1.209 254 P CA 0.166 62.633 63.100 -1.054 0.000 0.776 254 P CB 0.456 31.468 31.700 -1.147 0.000 0.876 255 H N 1.310 119.763 119.070 -1.029 0.000 3.026 255 H HA 0.482 5.040 4.556 0.003 0.000 0.352 255 H C -1.665 173.477 175.328 -0.310 0.000 1.090 255 H CA -1.006 54.646 56.048 -0.661 0.000 1.268 255 H CB 0.830 30.451 29.762 -0.235 0.000 1.816 255 H HN 0.195 nan 8.280 nan 0.000 0.518 256 L N 6.894 128.119 121.223 0.003 0.000 2.270 256 L HA 0.385 4.727 4.340 0.003 0.000 0.286 256 L C -0.943 176.108 176.870 0.301 0.000 1.059 256 L CA -0.145 54.850 54.840 0.258 0.000 0.839 256 L CB -0.044 42.065 42.059 0.082 0.000 1.221 256 L HN 0.589 nan 8.230 nan 0.000 0.431 257 I N 6.347 127.220 120.570 0.504 0.000 2.505 257 I HA 0.275 4.447 4.170 0.003 0.000 0.287 257 I C 1.398 177.687 176.117 0.287 0.000 1.104 257 I CA 0.910 62.459 61.300 0.414 0.000 1.387 257 I CB 0.248 38.417 38.000 0.280 0.000 1.404 257 I HN 0.898 nan 8.210 nan 0.000 0.528 258 G N 3.997 112.898 108.800 0.168 0.000 2.194 258 G HA2 -0.158 3.804 3.960 0.003 0.000 0.236 258 G HA3 -0.158 3.804 3.960 0.003 0.000 0.236 258 G C 0.292 175.304 174.900 0.188 0.000 0.987 258 G CA -0.211 44.934 45.100 0.075 0.000 0.635 258 G HN 0.974 nan 8.290 nan 0.000 0.520 259 G N -1.412 107.400 108.800 0.020 0.000 3.243 259 G HA2 0.773 4.735 3.960 0.003 0.000 0.248 259 G HA3 0.773 4.735 3.960 0.003 0.000 0.248 259 G C -0.906 173.454 174.900 -0.900 0.000 1.267 259 G CA -0.186 44.701 45.100 -0.355 0.000 0.906 259 G HN 0.610 nan 8.290 nan 0.000 0.592 260 H N -2.534 116.058 119.070 -0.797 0.000 2.960 260 H HA 0.555 5.112 4.556 0.003 0.000 0.323 260 H C -0.062 175.012 175.328 -0.423 0.000 1.326 260 H CA -0.158 55.657 56.048 -0.388 0.000 1.124 260 H CB 1.789 31.463 29.762 -0.148 0.000 1.853 260 H HN 0.786 nan 8.280 nan 0.000 0.536 261 G N 0.294 109.048 108.800 -0.076 0.000 2.504 261 G HA2 0.128 4.090 3.960 0.003 0.000 0.326 261 G HA3 0.128 4.090 3.960 0.003 0.000 0.326 261 G C -0.174 174.601 174.900 -0.208 0.000 1.073 261 G CA -0.377 44.482 45.100 -0.402 0.000 1.030 261 G HN 0.580 nan 8.290 nan 0.000 0.448 262 D N 1.226 121.617 120.400 -0.014 0.000 2.104 262 D HA -0.074 4.568 4.640 0.003 0.000 0.194 262 D C -0.088 175.831 176.300 -0.634 0.000 0.994 262 D CA 1.615 55.488 54.000 -0.212 0.000 0.830 262 D CB 0.085 40.869 40.800 -0.026 0.000 0.959 262 D HN 0.504 nan 8.370 nan 0.000 0.452 263 Y N -0.968 119.219 120.300 -0.187 0.000 2.373 263 Y HA 0.477 5.029 4.550 0.003 0.000 0.336 263 Y C -0.463 175.104 175.900 -0.555 0.000 0.979 263 Y CA -0.941 56.894 58.100 -0.442 0.000 1.080 263 Y CB 2.280 40.377 38.460 -0.607 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.661 122.271 119.914 -0.507 0.000 2.482 264 V HA 0.204 4.326 4.120 0.003 0.000 0.295 264 V C -0.978 174.904 176.094 -0.355 0.000 1.026 264 V CA -1.167 60.855 62.300 -0.463 0.000 0.856 264 V CB 1.412 32.859 31.823 -0.626 0.000 1.001 264 V HN 0.783 nan 8.190 nan 0.000 0.424 265 W N 4.069 125.370 121.300 0.001 0.000 2.081 265 W HA 0.316 4.978 4.660 0.003 0.000 0.433 265 W C 1.111 177.626 176.519 -0.007 0.000 0.876 265 W CA -0.210 57.155 57.345 0.033 0.000 1.631 265 W CB 0.483 30.007 29.460 0.106 0.000 1.757 265 W HN 0.820 nan 8.180 nan 0.000 0.298 266 A N 1.808 124.704 122.820 0.126 0.000 2.015 266 A HA -0.184 4.138 4.320 0.003 0.000 0.219 266 A C 2.108 179.770 177.584 0.131 0.000 1.163 266 A CA 2.153 54.279 52.037 0.148 0.000 0.646 266 A CB -0.539 18.560 19.000 0.165 0.000 0.806 266 A HN 0.477 nan 8.150 nan 0.000 0.448 267 T N -4.583 110.032 114.554 0.102 0.000 3.088 267 T HA 0.358 4.710 4.350 0.003 0.000 0.259 267 T C 1.478 176.145 174.700 -0.054 0.000 1.122 267 T CA 1.164 63.287 62.100 0.038 0.000 1.095 267 T CB -0.087 68.801 68.868 0.033 0.000 0.930 267 T HN 1.671 nan 8.240 nan 0.000 0.508 268 G N 1.367 110.144 108.800 -0.038 0.000 2.179 268 G HA2 -0.204 3.758 3.960 0.003 0.000 0.260 268 G HA3 -0.204 3.758 3.960 0.003 0.000 0.260 268 G C -0.107 174.451 174.900 -0.569 0.000 0.977 268 G CA 0.089 45.045 45.100 -0.239 0.000 0.641 268 G HN 0.618 nan 8.290 nan 0.000 0.533 269 K N -0.028 120.156 120.400 -0.359 0.000 2.307 269 K HA 0.577 4.899 4.320 0.003 0.000 0.263 269 K C 0.580 177.077 176.600 -0.172 0.000 0.973 269 K CA -1.143 54.899 56.287 -0.408 0.000 0.846 269 K CB 0.925 33.303 32.500 -0.202 0.000 1.100 269 K HN 0.130 nan 8.250 nan 0.000 0.438 270 F N 0.655 120.531 119.950 -0.123 0.000 2.558 270 F HA -0.066 4.464 4.527 0.004 0.000 0.298 270 F C 1.438 177.277 175.800 0.065 0.000 1.119 270 F CA 0.178 58.078 58.000 -0.167 0.000 1.451 270 F CB 0.204 39.020 39.000 -0.307 0.000 1.091 270 F HN 0.426 nan 8.300 nan 0.000 0.563 271 N N -0.358 118.468 118.700 0.210 0.000 2.463 271 N HA -0.022 4.720 4.740 0.003 0.000 0.181 271 N C 0.202 175.811 175.510 0.165 0.000 1.078 271 N CA 0.578 53.730 53.050 0.170 0.000 0.902 271 N CB -0.163 38.394 38.487 0.117 0.000 0.970 271 N HN -0.016 nan 8.380 nan 0.000 0.451 272 T N 3.480 118.148 114.554 0.190 0.000 2.728 272 T HA 0.279 4.631 4.350 0.003 0.000 0.296 272 T C -2.475 172.376 174.700 0.252 0.000 0.940 272 T CA -1.274 60.932 62.100 0.176 0.000 1.013 272 T CB 1.691 70.642 68.868 0.138 0.000 0.912 272 T HN -0.014 nan 8.240 nan 0.000 0.484 273 P HA 0.147 nan 4.420 nan 0.000 0.266 273 P C -2.381 174.925 177.300 0.009 0.000 1.195 273 P CA -1.201 61.974 63.100 0.125 0.000 0.768 273 P CB -0.357 31.381 31.700 0.062 0.000 0.838 274 P HA 0.106 nan 4.420 nan 0.000 0.275 274 P C -0.432 176.707 177.300 -0.268 0.000 1.227 274 P CA 0.062 62.850 63.100 -0.520 0.000 0.781 274 P CB 0.639 31.628 31.700 -1.184 0.000 0.906 275 D N 0.357 120.620 120.400 -0.229 0.000 2.368 275 D HA 0.227 4.869 4.640 0.003 0.000 0.240 275 D C 0.253 176.407 176.300 -0.242 0.000 1.169 275 D CA 0.171 54.068 54.000 -0.170 0.000 0.906 275 D CB 0.698 41.432 40.800 -0.109 0.000 1.187 275 D HN 0.188 nan 8.370 nan 0.000 0.435 276 V N -2.573 117.211 119.914 -0.217 0.000 2.914 276 V HA 0.436 4.558 4.120 0.003 0.000 0.314 276 V C -0.441 175.508 176.094 -0.242 0.000 1.084 276 V CA -0.985 61.128 62.300 -0.311 0.000 0.963 276 V CB 2.096 33.716 31.823 -0.339 0.000 1.025 276 V HN 0.509 nan 8.190 nan 0.000 0.432 277 D N 0.203 120.433 120.400 -0.283 0.000 2.870 277 D HA -0.135 4.507 4.640 0.003 0.000 0.228 277 D C 0.214 176.456 176.300 -0.097 0.000 1.147 277 D CA 1.011 54.881 54.000 -0.217 0.000 0.757 277 D CB -0.663 40.010 40.800 -0.212 0.000 1.091 277 D HN 0.806 nan 8.370 nan 0.000 0.429 278 Q N 0.146 119.912 119.800 -0.057 0.000 2.352 278 Q HA 0.122 4.464 4.340 0.003 0.000 0.260 278 Q C 1.771 177.906 176.000 0.224 0.000 0.976 278 Q CA 0.268 56.120 55.803 0.080 0.000 0.881 278 Q CB 1.011 29.793 28.738 0.073 0.000 1.235 278 Q HN 0.605 nan 8.270 nan 0.000 0.419 279 E N 0.925 121.236 120.200 0.185 0.000 2.057 279 E HA 0.034 4.386 4.350 0.003 0.000 0.190 279 E C -0.314 176.243 176.600 -0.072 0.000 0.969 279 E CA 0.556 56.986 56.400 0.050 0.000 0.812 279 E CB 0.373 30.101 29.700 0.046 0.000 0.777 279 E HN 0.361 nan 8.360 nan 0.000 0.455 280 T N 1.172 115.774 114.554 0.079 0.000 3.011 280 T HA 0.377 4.729 4.350 0.003 0.000 0.303 280 T C -1.443 173.353 174.700 0.160 0.000 0.997 280 T CA -0.861 61.214 62.100 -0.041 0.000 1.007 280 T CB 0.760 69.598 68.868 -0.050 0.000 1.017 280 T HN 0.361 nan 8.240 nan 0.000 0.443 281 W N 2.287 123.603 121.300 0.026 0.000 2.594 281 W HA 0.874 5.536 4.660 0.003 0.000 0.365 281 W C -1.151 175.444 176.519 0.128 0.000 1.196 281 W CA -1.442 55.941 57.345 0.063 0.000 1.258 281 W CB 0.625 30.109 29.460 0.040 0.000 1.405 281 W HN 0.504 nan 8.180 nan 0.000 0.640 282 F N 2.003 122.064 119.950 0.186 0.000 2.536 282 F HA 0.602 5.131 4.527 0.003 0.000 0.322 282 F C -1.213 174.642 175.800 0.090 0.000 1.144 282 F CA -1.655 56.382 58.000 0.061 0.000 0.924 282 F CB 0.948 39.975 39.000 0.045 0.000 1.181 282 F HN 0.249 nan 8.300 nan 0.000 0.438 283 I N 8.442 128.683 120.570 -0.548 0.000 2.410 283 I HA 0.367 4.539 4.170 0.003 0.000 0.286 283 I C -2.310 173.412 176.117 -0.659 0.000 1.009 283 I CA -2.117 58.952 61.300 -0.385 0.000 1.111 283 I CB 1.936 39.832 38.000 -0.175 0.000 1.262 283 I HN 0.371 nan 8.210 nan 0.000 0.443 284 P HA 0.099 nan 4.420 nan 0.000 0.274 284 P C 0.189 177.415 177.300 -0.123 0.000 1.231 284 P CA -0.118 62.827 63.100 -0.258 0.000 0.790 284 P CB 0.722 32.429 31.700 0.012 0.000 0.951 285 G N 0.538 109.297 108.800 -0.067 0.000 2.265 285 G HA2 0.273 4.235 3.960 0.003 0.000 0.240 285 G HA3 0.273 4.235 3.960 0.003 0.000 0.240 285 G C 1.020 175.942 174.900 0.036 0.000 1.270 285 G CA 0.377 45.470 45.100 -0.012 0.000 0.901 285 G HN 0.912 nan 8.290 nan 0.000 0.507 286 G N -0.185 108.652 108.800 0.062 0.000 2.132 286 G HA2 0.285 4.246 3.960 0.003 0.000 0.234 286 G HA3 0.285 4.246 3.960 0.003 0.000 0.234 286 G C 0.302 175.339 174.900 0.227 0.000 0.989 286 G CA 0.680 45.887 45.100 0.179 0.000 0.676 286 G HN 2.136 nan 8.290 nan 0.000 0.522 287 A N -1.278 121.607 122.820 0.109 0.000 2.594 287 A HA 1.100 5.422 4.320 0.003 0.000 0.291 287 A C -0.079 177.534 177.584 0.047 0.000 1.105 287 A CA 0.281 52.372 52.037 0.090 0.000 0.694 287 A CB 1.249 20.276 19.000 0.044 0.000 1.291 287 A HN 2.075 nan 8.150 nan 0.000 0.410 288 A N -0.331 122.499 122.820 0.017 0.000 2.337 288 A HA 0.923 5.244 4.320 0.003 0.000 0.331 288 A C 0.242 177.833 177.584 0.012 0.000 1.137 288 A CA -0.036 52.020 52.037 0.032 0.000 0.807 288 A CB 1.368 20.368 19.000 -0.000 0.000 1.250 288 A HN 2.155 nan 8.150 nan 0.000 0.468 289 G N -1.141 107.724 108.800 0.108 0.000 2.730 289 G HA2 0.821 4.783 3.960 0.003 0.000 0.289 289 G HA3 0.821 4.783 3.960 0.003 0.000 0.289 289 G C -0.887 174.147 174.900 0.223 0.000 1.341 289 G CA -0.120 45.069 45.100 0.149 0.000 0.932 289 G HN 1.807 nan 8.290 nan 0.000 0.481 290 A N -1.101 121.884 122.820 0.276 0.000 2.488 290 A HA 0.898 5.220 4.320 0.003 0.000 0.298 290 A C -0.506 177.289 177.584 0.351 0.000 1.044 290 A CA 0.041 52.284 52.037 0.344 0.000 0.693 290 A CB 1.518 20.735 19.000 0.363 0.000 1.272 290 A HN 2.143 nan 8.150 nan 0.000 0.402 291 A N 1.263 124.226 122.820 0.239 0.000 2.355 291 A HA 0.795 5.117 4.320 0.003 0.000 0.317 291 A C -1.360 176.354 177.584 0.217 0.000 1.094 291 A CA -0.401 51.643 52.037 0.011 0.000 0.764 291 A CB 0.834 19.627 19.000 -0.345 0.000 1.230 291 A HN 1.494 nan 8.150 nan 0.000 0.448 292 F N 2.614 122.617 119.950 0.088 0.000 2.426 292 F HA 0.665 5.194 4.527 0.003 0.000 0.348 292 F C -1.280 174.613 175.800 0.155 0.000 1.124 292 F CA -0.629 57.478 58.000 0.179 0.000 1.008 292 F CB 1.268 40.438 39.000 0.283 0.000 1.139 292 F HN 0.591 nan 8.300 nan 0.000 0.452 293 Y N 3.773 123.952 120.300 -0.202 0.000 2.442 293 Y HA 0.491 5.043 4.550 0.004 0.000 0.344 293 Y C -0.897 174.797 175.900 -0.343 0.000 0.976 293 Y CA -1.070 56.881 58.100 -0.249 0.000 1.040 293 Y CB 2.008 40.187 38.460 -0.469 0.000 1.228 293 Y HN 0.517 nan 8.280 nan 0.000 0.451 294 T N 7.143 121.239 114.554 -0.763 0.000 2.743 294 T HA 0.364 4.716 4.350 0.003 0.000 0.292 294 T C -0.655 173.428 174.700 -1.028 0.000 0.972 294 T CA -0.217 61.512 62.100 -0.618 0.000 0.967 294 T CB -0.361 68.361 68.868 -0.244 0.000 0.926 294 T HN 0.364 nan 8.240 nan 0.000 0.459 295 F N 2.736 122.341 119.950 -0.575 0.000 2.529 295 F HA 0.150 4.679 4.527 0.003 0.000 0.365 295 F C 1.783 177.461 175.800 -0.203 0.000 1.102 295 F CA 0.118 57.895 58.000 -0.372 0.000 1.271 295 F CB 0.904 39.805 39.000 -0.165 0.000 1.120 295 F HN 0.476 nan 8.300 nan 0.000 0.579 296 Q N 1.147 120.994 119.800 0.078 0.000 2.322 296 Q HA 0.163 4.505 4.340 0.003 0.000 0.250 296 Q C -0.193 175.846 176.000 0.066 0.000 0.853 296 Q CA 0.424 56.250 55.803 0.040 0.000 0.951 296 Q CB 0.859 29.594 28.738 -0.005 0.000 1.114 296 Q HN 0.600 nan 8.270 nan 0.000 0.523 297 Q N 1.080 121.008 119.800 0.213 0.000 2.375 297 Q HA 0.476 4.818 4.340 0.003 0.000 0.271 297 Q C -2.433 173.797 176.000 0.383 0.000 1.074 297 Q CA -1.842 54.055 55.803 0.156 0.000 0.808 297 Q CB 2.791 31.535 28.738 0.010 0.000 1.327 297 Q HN 0.003 nan 8.270 nan 0.000 0.441 298 P HA 0.542 nan 4.420 nan 0.000 0.279 298 P C -0.001 177.527 177.300 0.381 0.000 1.276 298 P CA 0.221 63.529 63.100 0.347 0.000 0.801 298 P CB 1.124 32.990 31.700 0.277 0.000 1.127 299 G N -0.541 108.431 108.800 0.287 0.000 2.373 299 G HA2 -0.072 3.890 3.960 0.003 0.000 0.634 299 G HA3 -0.072 3.890 3.960 0.003 0.000 0.634 299 G C -1.418 173.607 174.900 0.208 0.000 1.267 299 G CA -0.546 44.666 45.100 0.187 0.000 1.008 299 G HN 0.663 nan 8.290 nan 0.000 0.497 300 I N 0.462 121.086 120.570 0.090 0.000 2.395 300 I HA 0.656 4.828 4.170 0.003 0.000 0.289 300 I C -0.503 175.663 176.117 0.081 0.000 1.023 300 I CA -0.791 60.566 61.300 0.097 0.000 1.350 300 I CB 0.418 38.381 38.000 -0.063 0.000 1.409 300 I HN 0.476 nan 8.210 nan 0.000 0.507 301 Y N 5.598 125.999 120.300 0.169 0.000 2.509 301 Y HA 0.706 5.258 4.550 0.003 0.000 0.341 301 Y C 0.225 176.306 175.900 0.301 0.000 1.038 301 Y CA -0.918 57.337 58.100 0.258 0.000 1.089 301 Y CB 1.843 40.528 38.460 0.374 0.000 1.241 301 Y HN 0.543 nan 8.280 nan 0.000 0.468 302 A N 2.194 125.303 122.820 0.482 0.000 2.317 302 A HA 0.578 4.900 4.320 0.003 0.000 0.327 302 A C -2.036 175.877 177.584 0.549 0.000 1.178 302 A CA -0.595 51.772 52.037 0.550 0.000 0.817 302 A CB 0.309 19.593 19.000 0.475 0.000 1.189 302 A HN 0.707 nan 8.150 nan 0.000 0.489 303 Y N 3.162 123.709 120.300 0.411 0.000 2.328 303 Y HA 0.539 5.091 4.550 0.003 0.000 0.337 303 Y C -0.302 175.765 175.900 0.279 0.000 0.966 303 Y CA -0.568 57.733 58.100 0.336 0.000 1.136 303 Y CB 1.500 40.207 38.460 0.411 0.000 1.170 303 Y HN 0.860 nan 8.280 nan 0.000 0.470 304 V N 3.180 122.980 119.914 -0.190 0.000 3.130 304 V HA 0.539 4.661 4.120 0.003 0.000 0.310 304 V C -0.964 175.004 176.094 -0.211 0.000 1.158 304 V CA -1.240 60.975 62.300 -0.142 0.000 1.029 304 V CB 1.959 33.587 31.823 -0.324 0.000 1.057 304 V HN 0.828 nan 8.190 nan 0.000 0.436 305 N N 1.638 120.290 118.700 -0.080 0.000 2.420 305 N HA 0.097 4.839 4.740 0.003 0.000 0.262 305 N C 0.359 175.767 175.510 -0.170 0.000 1.144 305 N CA 0.176 53.154 53.050 -0.121 0.000 0.952 305 N CB 0.168 38.605 38.487 -0.083 0.000 1.081 305 N HN 0.958 nan 8.380 nan 0.000 0.480 306 H N 3.189 122.143 119.070 -0.195 0.000 2.607 306 H HA 0.046 4.604 4.556 0.003 0.000 0.288 306 H C -0.277 174.993 175.328 -0.097 0.000 1.058 306 H CA 0.009 55.957 56.048 -0.167 0.000 1.178 306 H CB -0.077 29.582 29.762 -0.172 0.000 1.340 306 H HN 0.520 nan 8.280 nan 0.000 0.591 307 N N 1.503 120.203 118.700 -0.000 0.000 2.415 307 N HA -0.020 4.722 4.740 0.003 0.000 0.250 307 N C 1.063 176.515 175.510 -0.096 0.000 1.127 307 N CA -0.137 52.905 53.050 -0.013 0.000 0.945 307 N CB 0.417 38.899 38.487 -0.008 0.000 1.196 307 N HN 0.355 nan 8.380 nan 0.000 0.499 308 L N 3.861 125.029 121.223 -0.092 0.000 2.275 308 L HA -0.070 4.272 4.340 0.003 0.000 0.215 308 L C 1.938 178.804 176.870 -0.006 0.000 1.119 308 L CA 0.655 55.444 54.840 -0.086 0.000 0.790 308 L CB -0.098 41.949 42.059 -0.020 0.000 0.919 308 L HN 0.571 nan 8.230 nan 0.000 0.443 309 I N -0.191 120.367 120.570 -0.020 0.000 2.202 309 I HA -0.257 3.915 4.170 0.003 0.000 0.242 309 I C 2.385 178.459 176.117 -0.073 0.000 1.091 309 I CA 1.370 62.657 61.300 -0.021 0.000 1.368 309 I CB -0.321 37.668 38.000 -0.019 0.000 1.058 309 I HN 0.250 nan 8.210 nan 0.000 0.410 310 E N 1.087 121.224 120.200 -0.106 0.000 2.110 310 E HA -0.212 4.140 4.350 0.003 0.000 0.193 310 E C 2.345 178.792 176.600 -0.254 0.000 0.988 310 E CA 1.314 57.620 56.400 -0.155 0.000 0.804 310 E CB -0.201 29.419 29.700 -0.134 0.000 0.745 310 E HN 0.539 nan 8.360 nan 0.000 0.458 311 A N 0.493 123.111 122.820 -0.335 0.000 1.855 311 A HA -0.102 4.220 4.320 0.003 0.000 0.215 311 A C 1.750 178.958 177.584 -0.627 0.000 1.191 311 A CA 1.168 52.843 52.037 -0.603 0.000 0.613 311 A CB -0.472 18.000 19.000 -0.879 0.000 0.829 311 A HN 0.215 nan 8.150 nan 0.000 0.442 312 F N -1.263 118.602 119.950 -0.142 0.000 2.717 312 F HA 0.171 4.700 4.527 0.003 0.000 0.295 312 F C 2.265 178.003 175.800 -0.102 0.000 1.117 312 F CA 0.237 58.169 58.000 -0.113 0.000 1.361 312 F CB 0.512 39.453 39.000 -0.097 0.000 1.112 312 F HN 0.113 nan 8.300 nan 0.000 0.594 313 E N 0.072 120.288 120.200 0.028 0.000 2.244 313 E HA 0.175 4.527 4.350 0.003 0.000 0.196 313 E C 1.997 178.544 176.600 -0.088 0.000 0.939 313 E CA 0.657 57.045 56.400 -0.020 0.000 0.884 313 E CB 0.286 29.973 29.700 -0.022 0.000 0.850 313 E HN 0.381 nan 8.360 nan 0.000 0.481 314 L N -0.917 120.228 121.223 -0.131 0.000 2.590 314 L HA 0.297 4.639 4.340 0.003 0.000 0.227 314 L C 1.262 178.017 176.870 -0.190 0.000 1.099 314 L CA 0.612 55.347 54.840 -0.176 0.000 0.872 314 L CB 0.532 42.494 42.059 -0.161 0.000 1.088 314 L HN 0.242 nan 8.230 nan 0.000 0.479 315 G N 0.136 108.802 108.800 -0.224 0.000 2.205 315 G HA2 -0.166 3.796 3.960 0.003 0.000 0.180 315 G HA3 -0.166 3.796 3.960 0.003 0.000 0.180 315 G C 0.402 175.027 174.900 -0.459 0.000 1.004 315 G CA -0.140 44.806 45.100 -0.256 0.000 0.670 315 G HN 0.285 nan 8.290 nan 0.000 0.496 316 A N 0.237 122.704 122.820 -0.589 0.000 3.091 316 A HA 0.856 5.178 4.320 0.003 0.000 0.264 316 A C 0.664 177.700 177.584 -0.913 0.000 1.673 316 A CA 1.081 52.489 52.037 -1.049 0.000 1.362 316 A CB -0.594 17.965 19.000 -0.735 0.000 1.137 316 A HN 2.021 nan 8.150 nan 0.000 0.617 317 A N 0.442 122.859 122.820 -0.670 0.000 2.427 317 A HA 0.827 5.148 4.320 0.003 0.000 0.298 317 A C -0.207 177.405 177.584 0.047 0.000 1.036 317 A CA 0.191 52.093 52.037 -0.225 0.000 0.701 317 A CB 1.085 19.848 19.000 -0.395 0.000 1.250 317 A HN 1.688 nan 8.150 nan 0.000 0.412 318 A N 1.616 124.623 122.820 0.313 0.000 2.437 318 A HA 0.911 5.233 4.320 0.003 0.000 0.292 318 A C -0.702 177.017 177.584 0.225 0.000 1.173 318 A CA -0.548 51.598 52.037 0.182 0.000 0.785 318 A CB 0.980 20.109 19.000 0.215 0.000 1.351 318 A HN 0.957 nan 8.150 nan 0.000 0.431 319 H N -1.262 117.842 119.070 0.057 0.000 2.622 319 H HA 0.571 5.129 4.556 0.003 0.000 0.363 319 H C -1.721 173.559 175.328 -0.081 0.000 1.151 319 H CA -0.410 55.703 56.048 0.108 0.000 1.184 319 H CB 1.938 31.752 29.762 0.086 0.000 1.643 319 H HN 0.507 nan 8.280 nan 0.000 0.531 320 F N 1.495 121.580 119.950 0.224 0.000 2.458 320 F HA 0.345 4.874 4.527 0.003 0.000 0.336 320 F C -0.031 175.829 175.800 0.101 0.000 1.114 320 F CA -0.813 57.227 58.000 0.067 0.000 0.987 320 F CB 1.561 40.557 39.000 -0.006 0.000 1.130 320 F HN 0.195 nan 8.300 nan 0.000 0.458 321 K N 3.241 123.742 120.400 0.168 0.000 2.265 321 K HA 0.624 4.946 4.320 0.003 0.000 0.267 321 K C -1.293 175.358 176.600 0.084 0.000 0.994 321 K CA -0.634 55.734 56.287 0.135 0.000 0.860 321 K CB 1.980 34.532 32.500 0.087 0.000 1.099 321 K HN 0.316 nan 8.250 nan 0.000 0.448 322 V N 2.790 122.766 119.914 0.103 0.000 2.487 322 V HA 0.249 4.371 4.120 0.003 0.000 0.298 322 V C 0.278 176.420 176.094 0.079 0.000 1.028 322 V CA -0.893 61.410 62.300 0.004 0.000 0.860 322 V CB 1.609 33.383 31.823 -0.082 0.000 0.991 322 V HN 0.904 nan 8.190 nan 0.000 0.427 323 T N 1.344 115.927 114.554 0.048 0.000 2.902 323 T HA 0.909 5.261 4.350 0.003 0.000 0.280 323 T C 0.324 175.075 174.700 0.085 0.000 0.992 323 T CA 0.206 62.349 62.100 0.071 0.000 1.015 323 T CB 1.768 70.668 68.868 0.054 0.000 1.044 323 T HN 1.775 nan 8.240 nan 0.000 0.520 324 G N 0.645 109.503 108.800 0.097 0.000 2.315 324 G HA2 0.151 4.113 3.960 0.003 0.000 0.296 324 G HA3 0.151 4.113 3.960 0.003 0.000 0.296 324 G C -1.620 173.358 174.900 0.129 0.000 1.289 324 G CA -1.024 44.135 45.100 0.098 0.000 0.996 324 G HN 0.881 nan 8.290 nan 0.000 0.487 325 E N 0.065 120.338 120.200 0.121 0.000 2.197 325 E HA 0.289 4.641 4.350 0.003 0.000 0.281 325 E C -0.207 176.506 176.600 0.188 0.000 0.995 325 E CA -0.709 55.779 56.400 0.146 0.000 0.808 325 E CB 1.769 31.530 29.700 0.102 0.000 1.093 325 E HN 0.509 nan 8.360 nan 0.000 0.394 326 W N 3.828 125.161 121.300 0.056 0.000 2.170 326 W HA 0.087 4.748 4.660 0.002 0.000 0.336 326 W C -0.451 176.102 176.519 0.056 0.000 1.283 326 W CA -0.024 57.357 57.345 0.060 0.000 1.224 326 W CB 0.869 30.358 29.460 0.048 0.000 1.132 326 W HN 0.434 nan 8.180 nan 0.000 0.571 327 N N 4.158 122.448 118.700 -0.682 0.000 2.558 327 N HA 0.050 4.792 4.740 0.003 0.000 0.242 327 N C 0.209 175.448 175.510 -0.450 0.000 0.979 327 N CA -0.101 52.704 53.050 -0.409 0.000 0.931 327 N CB 0.625 38.917 38.487 -0.324 0.000 1.122 327 N HN 0.366 nan 8.380 nan 0.000 0.508 328 D N 1.446 121.819 120.400 -0.046 0.000 2.317 328 D HA -0.121 4.521 4.640 0.003 0.000 0.211 328 D C 0.726 177.062 176.300 0.061 0.000 0.966 328 D CA 0.521 54.608 54.000 0.145 0.000 0.876 328 D CB 0.518 41.458 40.800 0.233 0.000 0.927 328 D HN 0.615 nan 8.370 nan 0.000 0.519 329 D N 0.983 121.382 120.400 -0.001 0.000 2.084 329 D HA -0.103 4.539 4.640 0.003 0.000 0.194 329 D C 2.304 178.591 176.300 -0.021 0.000 0.990 329 D CA 0.743 54.740 54.000 -0.005 0.000 0.826 329 D CB -0.132 40.659 40.800 -0.016 0.000 0.971 329 D HN 0.138 nan 8.370 nan 0.000 0.453 330 L N -1.156 120.019 121.223 -0.080 0.000 2.056 330 L HA 0.018 4.360 4.340 0.003 0.000 0.207 330 L C 1.284 178.131 176.870 -0.038 0.000 1.078 330 L CA 0.578 55.370 54.840 -0.080 0.000 0.749 330 L CB -0.106 41.864 42.059 -0.148 0.000 0.901 330 L HN 0.193 nan 8.230 nan 0.000 0.433 331 M N -1.489 118.090 119.600 -0.035 0.000 2.414 331 M HA 0.318 4.800 4.480 0.003 0.000 0.287 331 M C -1.444 175.065 176.300 0.349 0.000 1.181 331 M CA -0.161 55.224 55.300 0.141 0.000 0.933 331 M CB 2.440 35.154 32.600 0.191 0.000 1.732 331 M HN -0.236 nan 8.290 nan 0.000 0.486 332 T N 1.318 116.047 114.554 0.293 0.000 2.932 332 T HA 0.374 4.726 4.350 0.003 0.000 0.318 332 T C -1.581 173.213 174.700 0.156 0.000 1.265 332 T CA -0.381 61.891 62.100 0.287 0.000 1.036 332 T CB 1.869 70.873 68.868 0.226 0.000 1.209 332 T HN 0.666 nan 8.240 nan 0.000 0.484 333 S N 3.099 118.854 115.700 0.092 0.000 2.416 333 S HA 0.296 4.768 4.470 0.003 0.000 0.302 333 S C 1.441 176.062 174.600 0.034 0.000 1.120 333 S CA -0.626 57.598 58.200 0.039 0.000 1.067 333 S CB -0.142 63.050 63.200 -0.013 0.000 1.057 333 S HN 0.540 nan 8.310 nan 0.000 0.518 334 V N 5.210 125.148 119.914 0.039 0.000 2.358 334 V HA 0.066 4.188 4.120 0.003 0.000 0.246 334 V C 0.676 176.780 176.094 0.018 0.000 1.047 334 V CA 1.108 63.427 62.300 0.032 0.000 1.035 334 V CB -0.406 31.437 31.823 0.033 0.000 0.658 334 V HN 0.719 nan 8.190 nan 0.000 0.452 335 L N 0.109 121.340 121.223 0.013 0.000 2.441 335 L HA 0.765 5.107 4.340 0.003 0.000 0.270 335 L C -0.112 176.757 176.870 -0.002 0.000 0.973 335 L CA -0.424 54.418 54.840 0.005 0.000 0.842 335 L CB 1.128 43.190 42.059 0.006 0.000 1.239 335 L HN 0.045 nan 8.230 nan 0.000 0.406 336 A N 5.663 128.477 122.820 -0.010 0.000 2.351 336 A HA 0.678 5.000 4.320 0.003 0.000 0.257 336 A C -2.242 175.333 177.584 -0.015 0.000 1.087 336 A CA -1.126 50.899 52.037 -0.019 0.000 0.798 336 A CB -0.640 18.343 19.000 -0.029 0.000 1.033 336 A HN 0.655 nan 8.150 nan 0.000 0.488 337 P HA 0.048 nan 4.420 nan 0.000 0.257 337 P C -0.418 176.873 177.300 -0.015 0.000 1.153 337 P CA 1.058 64.149 63.100 -0.016 0.000 0.762 337 P CB 0.107 31.795 31.700 -0.020 0.000 0.743 338 S N 1.453 117.146 115.700 -0.011 0.000 2.537 338 S HA 0.685 5.157 4.470 0.003 0.000 0.271 338 S C 0.069 174.664 174.600 -0.008 0.000 1.148 338 S CA -0.718 57.476 58.200 -0.010 0.000 0.868 338 S CB 1.386 64.581 63.200 -0.009 0.000 1.115 338 S HN 0.475 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925