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 3g7n_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATADAAAFPD LHRAAKLSSA AYTGcIGKAF DVTIVKRIYD LVTDTNGFVG DATA SEQUENCE YSTEKKTIAV IMRGSTTITD FVNDIDIALI TPELSGVTFP SDVKIMRGVH DATA SEQUENCE RPWSAVHDTI ITEVKALIAK YPDYTLEAVG HSLGGALTSI AHVALAQNFP DATA SEQUENCE DKSLVSNALN AFPIGNQAWA DFGTAQAGTF NRGNNVLDGV PNMYSSPLVN DATA SEQUENCE FKHYGTEYYS SGTEASTVKc EGQRDKScSA GNGMYAVTPG HIASFGVVML DATA SEQUENCE TAGcGYL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 T N -0.064 114.490 114.554 0.001 0.000 2.909 2 T HA 0.693 5.044 4.350 0.002 0.000 0.299 2 T C 0.037 174.763 174.700 0.044 0.000 1.073 2 T CA 0.383 62.494 62.100 0.017 0.000 0.999 2 T CB 1.190 70.064 68.868 0.011 0.000 1.098 2 T HN 2.259 nan 8.240 nan 0.000 0.477 3 A N 2.782 125.630 122.820 0.045 0.000 2.546 3 A HA 0.396 4.717 4.320 0.002 0.000 0.243 3 A C 0.270 177.902 177.584 0.080 0.000 1.063 3 A CA 0.234 52.308 52.037 0.061 0.000 0.757 3 A CB -0.109 18.916 19.000 0.041 0.000 0.991 3 A HN 0.768 nan 8.150 nan 0.000 0.503 4 D N 1.685 122.155 120.400 0.117 0.000 2.968 4 D HA 0.420 5.062 4.640 0.002 0.000 0.301 4 D C 0.939 177.324 176.300 0.142 0.000 1.226 4 D CA 0.330 54.414 54.000 0.141 0.000 0.746 4 D CB 0.298 41.231 40.800 0.221 0.000 1.278 4 D HN 0.488 nan 8.370 nan 0.000 0.544 5 A N 0.794 123.671 122.820 0.095 0.000 1.978 5 A HA -0.019 4.302 4.320 0.002 0.000 0.220 5 A C 2.139 179.781 177.584 0.097 0.000 1.170 5 A CA 1.781 53.868 52.037 0.082 0.000 0.636 5 A CB -0.213 18.801 19.000 0.023 0.000 0.810 5 A HN 0.442 nan 8.150 nan 0.000 0.448 6 A N -0.518 122.343 122.820 0.068 0.000 2.121 6 A HA 0.279 4.600 4.320 0.002 0.000 0.218 6 A C 2.237 179.829 177.584 0.014 0.000 1.154 6 A CA 1.517 53.579 52.037 0.042 0.000 0.679 6 A CB -0.627 18.388 19.000 0.025 0.000 0.795 6 A HN 0.989 nan 8.150 nan 0.000 0.458 7 A N -1.486 121.338 122.820 0.008 0.000 2.119 7 A HA 0.127 4.448 4.320 0.002 0.000 0.216 7 A C 1.795 179.274 177.584 -0.174 0.000 1.152 7 A CA 0.975 52.911 52.037 -0.169 0.000 0.708 7 A CB -0.610 18.204 19.000 -0.309 0.000 0.805 7 A HN 0.624 nan 8.150 nan 0.000 0.460 8 F N 1.511 121.399 119.950 -0.104 0.000 2.146 8 F HA -0.023 4.505 4.527 0.002 0.000 0.298 8 F C -0.795 174.959 175.800 -0.076 0.000 1.096 8 F CA 1.649 59.627 58.000 -0.037 0.000 1.275 8 F CB -0.770 38.261 39.000 0.052 0.000 1.008 8 F HN 0.156 nan 8.300 nan 0.000 0.480 9 P HA -0.138 nan 4.420 nan 0.000 0.215 9 P C 1.059 178.241 177.300 -0.197 0.000 1.153 9 P CA 1.923 64.986 63.100 -0.061 0.000 0.853 9 P CB -0.035 31.673 31.700 0.012 0.000 0.788 10 D N -1.144 119.114 120.400 -0.237 0.000 2.178 10 D HA -0.061 4.580 4.640 0.002 0.000 0.202 10 D C 1.939 178.006 176.300 -0.389 0.000 0.974 10 D CA 0.906 54.744 54.000 -0.270 0.000 0.841 10 D CB -0.580 40.065 40.800 -0.257 0.000 0.953 10 D HN 0.165 nan 8.370 nan 0.000 0.478 11 L N -0.378 120.500 121.223 -0.576 0.000 2.179 11 L HA -0.108 4.233 4.340 0.002 0.000 0.208 11 L C 2.294 178.783 176.870 -0.634 0.000 1.096 11 L CA 0.692 55.042 54.840 -0.817 0.000 0.779 11 L CB -0.272 40.854 42.059 -1.556 0.000 0.922 11 L HN 0.090 nan 8.230 nan 0.000 0.443 12 H N 0.423 119.060 119.070 -0.723 0.000 2.353 12 H HA -0.186 4.371 4.556 0.002 0.000 0.300 12 H C 2.432 177.535 175.328 -0.375 0.000 1.090 12 H CA 1.822 57.537 56.048 -0.555 0.000 1.327 12 H CB 0.116 29.434 29.762 -0.739 0.000 1.383 12 H HN 0.076 nan 8.280 nan 0.000 0.508 13 R N 0.079 120.366 120.500 -0.354 0.000 2.081 13 R HA -0.113 4.228 4.340 0.002 0.000 0.235 13 R C 2.358 178.450 176.300 -0.346 0.000 1.131 13 R CA 1.275 57.155 56.100 -0.368 0.000 0.960 13 R CB -0.467 29.692 30.300 -0.236 0.000 0.856 13 R HN 0.395 nan 8.270 nan 0.000 0.436 14 A N 0.813 123.453 122.820 -0.298 0.000 1.908 14 A HA -0.137 4.184 4.320 0.002 0.000 0.218 14 A C 2.382 179.848 177.584 -0.196 0.000 1.181 14 A CA 1.793 53.695 52.037 -0.224 0.000 0.627 14 A CB -0.824 18.033 19.000 -0.238 0.000 0.818 14 A HN 0.572 nan 8.150 nan 0.000 0.445 15 A N -0.335 122.342 122.820 -0.237 0.000 1.930 15 A HA -0.138 4.183 4.320 0.002 0.000 0.217 15 A C 2.094 179.530 177.584 -0.248 0.000 1.175 15 A CA 1.799 53.730 52.037 -0.177 0.000 0.627 15 A CB -0.391 18.533 19.000 -0.126 0.000 0.815 15 A HN 0.556 nan 8.150 nan 0.000 0.443 16 K N -0.287 119.847 120.400 -0.443 0.000 2.057 16 K HA -0.008 4.314 4.320 0.002 0.000 0.207 16 K C 1.797 178.230 176.600 -0.279 0.000 1.049 16 K CA 1.316 57.261 56.287 -0.569 0.000 0.931 16 K CB -0.357 31.421 32.500 -1.203 0.000 0.714 16 K HN 0.457 nan 8.250 nan 0.000 0.440 17 L N 0.566 121.674 121.223 -0.191 0.000 2.083 17 L HA -0.181 4.160 4.340 0.002 0.000 0.209 17 L C 2.333 179.249 176.870 0.076 0.000 1.083 17 L CA 1.027 55.893 54.840 0.044 0.000 0.752 17 L CB -0.381 41.687 42.059 0.015 0.000 0.899 17 L HN 0.118 nan 8.230 nan 0.000 0.433 18 S N -0.847 114.858 115.700 0.008 0.000 2.382 18 S HA -0.195 4.276 4.470 0.002 0.000 0.228 18 S C 2.209 176.862 174.600 0.087 0.000 1.027 18 S CA 1.562 59.777 58.200 0.025 0.000 0.991 18 S CB -0.168 63.066 63.200 0.057 0.000 0.823 18 S HN 0.398 nan 8.310 nan 0.000 0.469 19 S N 1.531 117.288 115.700 0.096 0.000 2.368 19 S HA -0.076 4.395 4.470 0.002 0.000 0.225 19 S C 2.088 176.808 174.600 0.201 0.000 1.030 19 S CA 1.179 59.474 58.200 0.159 0.000 0.999 19 S CB -0.484 62.740 63.200 0.040 0.000 0.844 19 S HN 0.532 nan 8.310 nan 0.000 0.459 20 A N 1.219 124.173 122.820 0.223 0.000 1.978 20 A HA 0.128 4.449 4.320 0.002 0.000 0.220 20 A C 2.419 180.179 177.584 0.294 0.000 1.170 20 A CA 1.907 54.102 52.037 0.264 0.000 0.636 20 A CB -1.268 17.927 19.000 0.324 0.000 0.810 20 A HN 0.752 nan 8.150 nan 0.000 0.448 21 A N -1.348 121.557 122.820 0.141 0.000 1.902 21 A HA -0.053 4.268 4.320 0.002 0.000 0.217 21 A C 2.059 179.539 177.584 -0.172 0.000 1.181 21 A CA 1.518 53.414 52.037 -0.234 0.000 0.623 21 A CB -0.786 17.964 19.000 -0.417 0.000 0.818 21 A HN 0.562 nan 8.150 nan 0.000 0.443 22 Y N 0.614 120.890 120.300 -0.039 0.000 2.181 22 Y HA -0.160 4.391 4.550 0.002 0.000 0.288 22 Y C 2.935 178.835 175.900 -0.001 0.000 1.146 22 Y CA 1.865 59.948 58.100 -0.028 0.000 1.164 22 Y CB -0.988 37.453 38.460 -0.033 0.000 0.982 22 Y HN 0.266 nan 8.280 nan 0.000 0.515 23 T N -1.377 113.290 114.554 0.187 0.000 2.881 23 T HA -0.011 4.340 4.350 0.002 0.000 0.270 23 T C 1.600 176.374 174.700 0.122 0.000 1.068 23 T CA 1.347 63.523 62.100 0.126 0.000 1.131 23 T CB -0.919 68.007 68.868 0.095 0.000 0.871 23 T HN 0.617 nan 8.240 nan 0.000 0.479 24 G N 0.871 109.771 108.800 0.167 0.000 2.212 24 G HA2 -0.270 3.691 3.960 0.002 0.000 0.255 24 G HA3 -0.270 3.691 3.960 0.002 0.000 0.255 24 G C 0.295 175.347 174.900 0.254 0.000 1.062 24 G CA -0.262 44.967 45.100 0.214 0.000 0.815 24 G HN 0.626 nan 8.290 nan 0.000 0.497 25 c N -0.067 118.692 118.600 0.265 0.000 2.465 25 c HA 0.234 4.805 4.570 0.002 0.000 0.402 25 c C 1.466 175.559 174.090 0.006 0.000 1.448 25 c CA 0.055 56.421 56.329 0.061 0.000 1.589 25 c CB -0.879 41.561 42.510 -0.117 0.000 2.535 25 c HN 0.481 nan 8.230 nan 0.000 0.600 26 I N 3.480 124.091 120.570 0.067 0.000 2.365 26 I HA 0.492 4.663 4.170 0.002 0.000 0.291 26 I C 1.330 177.445 176.117 -0.004 0.000 1.004 26 I CA 1.348 62.660 61.300 0.020 0.000 1.311 26 I CB 0.933 38.956 38.000 0.038 0.000 1.401 26 I HN 0.976 nan 8.210 nan 0.000 0.491 27 G N 5.259 114.001 108.800 -0.096 0.000 2.708 27 G HA2 -0.251 3.710 3.960 0.002 0.000 0.229 27 G HA3 -0.251 3.710 3.960 0.002 0.000 0.229 27 G C 0.327 175.142 174.900 -0.142 0.000 1.236 27 G CA 0.007 45.050 45.100 -0.095 0.000 0.749 27 G HN 0.535 nan 8.290 nan 0.000 0.515 28 K N -0.002 120.330 120.400 -0.112 0.000 2.527 28 K HA 0.688 5.009 4.320 0.002 0.000 0.260 28 K C -1.076 175.343 176.600 -0.302 0.000 0.937 28 K CA -0.161 56.013 56.287 -0.188 0.000 0.826 28 K CB 2.386 34.836 32.500 -0.082 0.000 1.359 28 K HN 0.851 nan 8.250 nan 0.000 0.434 29 A N 3.175 125.802 122.820 -0.321 0.000 2.431 29 A HA 0.622 4.943 4.320 0.002 0.000 0.318 29 A C -0.217 177.306 177.584 -0.102 0.000 1.330 29 A CA -0.416 51.471 52.037 -0.249 0.000 0.804 29 A CB -0.539 18.401 19.000 -0.099 0.000 1.135 29 A HN 0.773 nan 8.150 nan 0.000 0.483 30 F N 0.551 120.398 119.950 -0.172 0.000 2.756 30 F HA -0.419 4.109 4.527 0.002 0.000 0.240 30 F C 2.016 177.749 175.800 -0.112 0.000 1.487 30 F CA 2.321 60.244 58.000 -0.128 0.000 1.859 30 F CB -0.557 38.374 39.000 -0.114 0.000 1.319 30 F HN 0.691 nan 8.300 nan 0.000 0.230 31 D N 0.950 121.411 120.400 0.102 0.000 2.349 31 D HA 0.074 4.716 4.640 0.002 0.000 0.224 31 D C 0.247 176.496 176.300 -0.085 0.000 1.029 31 D CA 0.752 54.749 54.000 -0.005 0.000 0.879 31 D CB -0.228 40.572 40.800 0.000 0.000 0.906 31 D HN 0.124 nan 8.370 nan 0.000 0.528 32 V N 1.625 121.479 119.914 -0.099 0.000 2.406 32 V HA 0.124 4.245 4.120 0.002 0.000 0.272 32 V C 0.435 176.350 176.094 -0.297 0.000 1.043 32 V CA -0.387 61.798 62.300 -0.192 0.000 0.915 32 V CB 1.341 33.096 31.823 -0.115 0.000 0.988 32 V HN 0.030 nan 8.190 nan 0.000 0.466 33 T N 6.989 121.243 114.554 -0.501 0.000 2.761 33 T HA 0.453 4.804 4.350 0.002 0.000 0.296 33 T C 0.135 174.576 174.700 -0.432 0.000 0.934 33 T CA 0.049 61.830 62.100 -0.531 0.000 1.091 33 T CB 0.166 68.536 68.868 -0.831 0.000 0.896 33 T HN 0.373 nan 8.240 nan 0.000 0.515 34 I N 4.137 124.530 120.570 -0.295 0.000 2.396 34 I HA 0.106 4.277 4.170 0.002 0.000 0.289 34 I C 1.393 177.460 176.117 -0.083 0.000 1.056 34 I CA -0.246 60.920 61.300 -0.223 0.000 1.365 34 I CB 1.136 38.912 38.000 -0.373 0.000 1.407 34 I HN 0.518 nan 8.210 nan 0.000 0.509 35 V N 2.263 122.184 119.914 0.012 0.000 3.621 35 V HA 0.319 4.440 4.120 0.002 0.000 0.263 35 V C 0.307 176.447 176.094 0.077 0.000 1.272 35 V CA 0.321 62.671 62.300 0.084 0.000 1.080 35 V CB -0.121 31.805 31.823 0.173 0.000 0.816 35 V HN 0.709 nan 8.190 nan 0.000 0.451 36 K N 1.341 121.791 120.400 0.084 0.000 2.553 36 K HA 0.508 4.829 4.320 0.002 0.000 0.250 36 K C -0.869 175.819 176.600 0.148 0.000 0.953 36 K CA -0.452 55.894 56.287 0.098 0.000 0.800 36 K CB 1.784 34.338 32.500 0.089 0.000 1.243 36 K HN 0.303 nan 8.250 nan 0.000 0.435 37 R N 4.563 125.153 120.500 0.150 0.000 2.202 37 R HA 0.387 4.728 4.340 0.002 0.000 0.334 37 R C -0.119 176.274 176.300 0.154 0.000 1.036 37 R CA -0.786 55.441 56.100 0.212 0.000 0.878 37 R CB 0.493 30.901 30.300 0.181 0.000 1.067 37 R HN 0.447 nan 8.270 nan 0.000 0.457 38 I N 4.243 124.894 120.570 0.135 0.000 2.371 38 I HA 0.150 4.321 4.170 0.002 0.000 0.290 38 I C -0.434 175.766 176.117 0.139 0.000 1.028 38 I CA -0.409 60.942 61.300 0.084 0.000 1.345 38 I CB 0.369 38.384 38.000 0.024 0.000 1.407 38 I HN 0.566 nan 8.210 nan 0.000 0.501 39 Y N 5.314 125.598 120.300 -0.027 0.000 2.358 39 Y HA 0.384 4.935 4.550 0.002 0.000 0.324 39 Y C -1.389 174.493 175.900 -0.029 0.000 1.123 39 Y CA -1.536 56.548 58.100 -0.027 0.000 1.067 39 Y CB 1.489 39.945 38.460 -0.007 0.000 1.230 39 Y HN 0.625 nan 8.280 nan 0.000 0.429 40 D N 5.598 125.695 120.400 -0.505 0.000 2.440 40 D HA 0.227 4.868 4.640 0.002 0.000 0.239 40 D C 0.491 176.327 176.300 -0.774 0.000 1.084 40 D CA -0.353 53.317 54.000 -0.550 0.000 0.843 40 D CB 1.377 42.017 40.800 -0.266 0.000 1.097 40 D HN 0.738 nan 8.370 nan 0.000 0.531 41 L N 3.924 124.633 121.223 -0.856 0.000 2.046 41 L HA -0.101 4.240 4.340 0.002 0.000 0.208 41 L C 1.522 178.259 176.870 -0.222 0.000 1.077 41 L CA 1.140 55.648 54.840 -0.553 0.000 0.747 41 L CB 0.038 41.953 42.059 -0.240 0.000 0.896 41 L HN 0.390 nan 8.230 nan 0.000 0.432 42 V N -0.123 119.682 119.914 -0.181 0.000 2.295 42 V HA -0.277 3.844 4.120 0.002 0.000 0.246 42 V C 2.467 178.520 176.094 -0.068 0.000 1.049 42 V CA 2.316 64.561 62.300 -0.092 0.000 1.024 42 V CB -0.976 30.801 31.823 -0.076 0.000 0.648 42 V HN 0.761 nan 8.190 nan 0.000 0.447 43 T N -3.625 110.875 114.554 -0.091 0.000 3.086 43 T HA 0.076 4.427 4.350 0.002 0.000 0.250 43 T C 0.814 175.498 174.700 -0.026 0.000 1.074 43 T CA 0.494 62.568 62.100 -0.044 0.000 0.988 43 T CB -0.352 68.489 68.868 -0.044 0.000 0.988 43 T HN 0.420 nan 8.240 nan 0.000 0.530 44 D N 1.393 121.764 120.400 -0.049 0.000 2.692 44 D HA -0.143 4.498 4.640 0.002 0.000 0.233 44 D C -0.763 175.557 176.300 0.032 0.000 1.172 44 D CA 0.795 54.806 54.000 0.019 0.000 0.636 44 D CB -1.555 39.291 40.800 0.078 0.000 1.028 44 D HN 0.488 nan 8.370 nan 0.000 0.419 45 T N 1.835 116.374 114.554 -0.026 0.000 2.771 45 T HA 0.428 4.779 4.350 0.002 0.000 0.291 45 T C 0.165 174.886 174.700 0.034 0.000 0.954 45 T CA -0.676 61.420 62.100 -0.007 0.000 1.045 45 T CB 0.896 69.740 68.868 -0.041 0.000 0.917 45 T HN 0.147 nan 8.240 nan 0.000 0.484 46 N N 1.353 120.061 118.700 0.014 0.000 2.225 46 N HA 0.732 5.473 4.740 0.002 0.000 0.298 46 N C -0.232 175.193 175.510 -0.142 0.000 1.076 46 N CA -0.579 52.465 53.050 -0.011 0.000 0.792 46 N CB 2.695 41.157 38.487 -0.041 0.000 1.498 46 N HN 0.838 nan 8.380 nan 0.000 0.474 47 G N 0.252 108.926 108.800 -0.209 0.000 2.427 47 G HA2 0.571 4.532 3.960 0.002 0.000 0.306 47 G HA3 0.571 4.532 3.960 0.002 0.000 0.306 47 G C -2.193 172.526 174.900 -0.302 0.000 1.280 47 G CA -0.484 44.404 45.100 -0.353 0.000 0.837 47 G HN 0.280 nan 8.290 nan 0.000 0.482 48 F N -0.836 119.133 119.950 0.033 0.000 2.599 48 F HA 0.764 5.292 4.527 0.002 0.000 0.311 48 F C 0.018 175.842 175.800 0.040 0.000 1.076 48 F CA -1.168 56.848 58.000 0.027 0.000 0.937 48 F CB 2.375 41.382 39.000 0.011 0.000 1.282 48 F HN 0.326 nan 8.300 nan 0.000 0.460 49 V N 0.910 120.971 119.914 0.246 0.000 2.680 49 V HA 1.004 5.125 4.120 0.002 0.000 0.309 49 V C 0.003 176.164 176.094 0.112 0.000 1.052 49 V CA -0.407 61.989 62.300 0.160 0.000 0.908 49 V CB 1.355 33.253 31.823 0.124 0.000 1.001 49 V HN 1.081 nan 8.190 nan 0.000 0.431 50 G N 2.467 111.316 108.800 0.083 0.000 2.494 50 G HA2 0.600 4.561 3.960 0.002 0.000 0.308 50 G HA3 0.600 4.561 3.960 0.002 0.000 0.308 50 G C -1.913 173.018 174.900 0.051 0.000 1.263 50 G CA -0.270 44.854 45.100 0.039 0.000 0.840 50 G HN 1.038 nan 8.290 nan 0.000 0.479 51 Y N -1.214 119.034 120.300 -0.087 0.000 2.553 51 Y HA 0.849 5.400 4.550 0.002 0.000 0.347 51 Y C -0.352 175.489 175.900 -0.099 0.000 1.019 51 Y CA -1.266 56.755 58.100 -0.132 0.000 1.032 51 Y CB 2.112 40.322 38.460 -0.416 0.000 1.284 51 Y HN 0.722 nan 8.280 nan 0.000 0.466 52 S N 1.010 116.705 115.700 -0.007 0.000 2.596 52 S HA 0.281 4.752 4.470 0.002 0.000 0.318 52 S C 0.650 175.238 174.600 -0.021 0.000 1.097 52 S CA 0.038 58.193 58.200 -0.075 0.000 1.080 52 S CB 0.722 63.861 63.200 -0.101 0.000 0.991 52 S HN 1.039 nan 8.310 nan 0.000 0.471 53 T N 1.526 116.133 114.554 0.088 0.000 2.951 53 T HA -0.035 4.316 4.350 0.002 0.000 0.268 53 T C 1.391 176.066 174.700 -0.042 0.000 1.073 53 T CA 1.114 63.277 62.100 0.104 0.000 1.134 53 T CB -0.364 68.637 68.868 0.221 0.000 0.884 53 T HN 0.744 nan 8.240 nan 0.000 0.479 54 E N 0.986 121.158 120.200 -0.046 0.000 2.051 54 E HA -0.154 4.197 4.350 0.002 0.000 0.192 54 E C 1.784 178.321 176.600 -0.105 0.000 0.991 54 E CA 0.883 57.250 56.400 -0.055 0.000 0.799 54 E CB 0.087 29.766 29.700 -0.035 0.000 0.748 54 E HN 0.258 nan 8.360 nan 0.000 0.449 55 K N 0.395 120.707 120.400 -0.146 0.000 2.379 55 K HA 0.061 4.382 4.320 0.002 0.000 0.194 55 K C 0.101 176.532 176.600 -0.281 0.000 1.031 55 K CA 0.208 56.395 56.287 -0.166 0.000 1.037 55 K CB 0.351 32.774 32.500 -0.129 0.000 0.824 55 K HN 0.100 nan 8.250 nan 0.000 0.516 56 K N 1.784 121.876 120.400 -0.513 0.000 3.244 56 K HA -0.140 4.181 4.320 0.002 0.000 0.270 56 K C -0.399 175.750 176.600 -0.753 0.000 1.016 56 K CA 0.880 56.494 56.287 -1.121 0.000 0.754 56 K CB -2.043 30.046 32.500 -0.685 0.000 1.326 56 K HN 0.477 nan 8.250 nan 0.000 0.465 57 T N -2.413 111.870 114.554 -0.451 0.000 2.916 57 T HA 0.771 5.122 4.350 0.002 0.000 0.292 57 T C -0.001 174.766 174.700 0.111 0.000 1.055 57 T CA -1.068 60.980 62.100 -0.087 0.000 1.009 57 T CB 2.095 70.924 68.868 -0.065 0.000 1.118 57 T HN 0.178 nan 8.240 nan 0.000 0.497 58 I N 1.663 122.308 120.570 0.126 0.000 2.362 58 I HA 0.629 4.800 4.170 0.002 0.000 0.289 58 I C 0.164 176.320 176.117 0.065 0.000 0.994 58 I CA -0.905 60.460 61.300 0.108 0.000 1.158 58 I CB 1.481 39.525 38.000 0.073 0.000 1.315 58 I HN 0.975 nan 8.210 nan 0.000 0.451 59 A N 6.294 129.154 122.820 0.067 0.000 2.350 59 A HA 0.840 5.162 4.320 0.002 0.000 0.324 59 A C -0.895 176.753 177.584 0.106 0.000 1.118 59 A CA -0.532 51.548 52.037 0.072 0.000 0.783 59 A CB 1.547 20.576 19.000 0.050 0.000 1.236 59 A HN 0.422 nan 8.150 nan 0.000 0.457 60 V N 3.316 123.307 119.914 0.128 0.000 2.378 60 V HA 0.406 4.527 4.120 0.002 0.000 0.288 60 V C -0.598 175.589 176.094 0.155 0.000 1.016 60 V CA -0.039 62.361 62.300 0.167 0.000 0.840 60 V CB 0.941 32.898 31.823 0.222 0.000 0.994 60 V HN 0.700 nan 8.190 nan 0.000 0.431 61 I N 5.868 126.531 120.570 0.156 0.000 2.382 61 I HA 0.477 4.649 4.170 0.002 0.000 0.286 61 I C -0.451 175.669 176.117 0.003 0.000 1.002 61 I CA -0.381 60.983 61.300 0.106 0.000 1.135 61 I CB 1.674 39.793 38.000 0.197 0.000 1.288 61 I HN 0.360 nan 8.210 nan 0.000 0.448 62 M N 5.487 125.083 119.600 -0.006 0.000 2.363 62 M HA 0.467 4.948 4.480 0.002 0.000 0.343 62 M C -0.096 176.092 176.300 -0.188 0.000 1.165 62 M CA -0.473 54.793 55.300 -0.057 0.000 1.046 62 M CB 1.624 34.264 32.600 0.065 0.000 1.648 62 M HN 0.525 nan 8.290 nan 0.000 0.452 63 R N 0.135 120.465 120.500 -0.282 0.000 2.490 63 R HA 0.568 4.909 4.340 0.002 0.000 0.278 63 R C 0.500 176.578 176.300 -0.370 0.000 1.069 63 R CA -0.058 55.759 56.100 -0.471 0.000 1.080 63 R CB 0.944 30.980 30.300 -0.441 0.000 1.030 63 R HN 0.919 nan 8.270 nan 0.000 0.491 64 G N 0.911 109.385 108.800 -0.544 0.000 2.516 64 G HA2 0.067 4.028 3.960 0.002 0.000 0.276 64 G HA3 0.067 4.028 3.960 0.002 0.000 0.276 64 G C -0.648 174.225 174.900 -0.045 0.000 1.390 64 G CA -0.566 44.443 45.100 -0.152 0.000 1.050 64 G HN 0.592 nan 8.290 nan 0.000 0.519 65 S N -1.080 114.605 115.700 -0.026 0.000 2.585 65 S HA 0.238 4.709 4.470 0.002 0.000 0.273 65 S C 2.056 176.746 174.600 0.150 0.000 1.339 65 S CA 0.178 58.365 58.200 -0.021 0.000 1.028 65 S CB 1.388 64.459 63.200 -0.216 0.000 0.906 65 S HN 0.881 nan 8.310 nan 0.000 0.528 66 T N -0.126 114.504 114.554 0.127 0.000 2.720 66 T HA -0.105 4.246 4.350 0.002 0.000 0.268 66 T C 0.684 175.470 174.700 0.143 0.000 1.037 66 T CA 1.242 63.426 62.100 0.140 0.000 1.144 66 T CB -0.426 68.510 68.868 0.114 0.000 0.864 66 T HN 0.508 nan 8.240 nan 0.000 0.444 67 T N 1.521 116.172 114.554 0.161 0.000 3.060 67 T HA 0.515 4.866 4.350 0.002 0.000 0.367 67 T C 0.637 175.491 174.700 0.257 0.000 1.229 67 T CA -0.551 61.650 62.100 0.170 0.000 1.104 67 T CB 1.134 70.090 68.868 0.147 0.000 1.083 67 T HN 0.157 nan 8.240 nan 0.000 0.524 68 I N 3.325 124.045 120.570 0.249 0.000 2.454 68 I HA -0.149 4.022 4.170 0.002 0.000 0.254 68 I C 2.581 178.951 176.117 0.422 0.000 1.156 68 I CA 1.668 63.197 61.300 0.382 0.000 1.433 68 I CB 0.126 38.300 38.000 0.291 0.000 1.082 68 I HN 0.704 nan 8.210 nan 0.000 0.432 69 T N -3.839 110.857 114.554 0.237 0.000 3.014 69 T HA -0.017 4.334 4.350 0.002 0.000 0.263 69 T C 1.473 176.216 174.700 0.071 0.000 1.078 69 T CA 1.021 63.200 62.100 0.133 0.000 1.135 69 T CB -0.256 68.663 68.868 0.085 0.000 0.895 69 T HN 0.203 nan 8.240 nan 0.000 0.480 70 D N 0.863 121.339 120.400 0.127 0.000 2.327 70 D HA 0.169 4.810 4.640 0.002 0.000 0.205 70 D C 1.566 177.902 176.300 0.059 0.000 0.989 70 D CA 0.140 54.183 54.000 0.072 0.000 0.873 70 D CB -0.376 40.479 40.800 0.091 0.000 0.955 70 D HN 0.610 nan 8.370 nan 0.000 0.515 71 F N 1.208 121.187 119.950 0.049 0.000 2.216 71 F HA -0.179 4.349 4.527 0.002 0.000 0.300 71 F C 1.963 177.769 175.800 0.010 0.000 1.085 71 F CA 0.768 58.798 58.000 0.050 0.000 1.326 71 F CB -1.002 38.054 39.000 0.092 0.000 1.027 71 F HN -0.082 nan 8.300 nan 0.000 0.497 72 V N -0.583 118.761 119.914 -0.950 0.000 2.594 72 V HA -0.218 3.903 4.120 0.002 0.000 0.253 72 V C 1.906 177.830 176.094 -0.283 0.000 1.069 72 V CA 2.114 63.965 62.300 -0.749 0.000 1.082 72 V CB -1.163 30.210 31.823 -0.750 0.000 0.680 72 V HN 0.407 nan 8.190 nan 0.000 0.469 73 N N 0.435 119.030 118.700 -0.174 0.000 2.457 73 N HA -0.059 4.682 4.740 0.002 0.000 0.180 73 N C 1.350 176.843 175.510 -0.028 0.000 1.050 73 N CA 1.422 54.426 53.050 -0.076 0.000 0.906 73 N CB -0.083 38.376 38.487 -0.048 0.000 0.968 73 N HN 0.595 nan 8.380 nan 0.000 0.445 74 D N 0.094 120.490 120.400 -0.006 0.000 2.422 74 D HA 0.129 4.770 4.640 0.002 0.000 0.218 74 D C 0.676 177.004 176.300 0.047 0.000 1.047 74 D CA -0.241 53.779 54.000 0.033 0.000 0.885 74 D CB 1.128 41.968 40.800 0.065 0.000 1.035 74 D HN 0.154 nan 8.370 nan 0.000 0.502 75 I N 1.726 122.328 120.570 0.053 0.000 2.710 75 I HA -0.090 4.081 4.170 0.002 0.000 0.286 75 I C 0.022 176.173 176.117 0.057 0.000 1.181 75 I CA -0.016 61.340 61.300 0.095 0.000 1.430 75 I CB 0.664 38.747 38.000 0.138 0.000 1.367 75 I HN -0.231 nan 8.210 nan 0.000 0.577 76 D N 7.409 127.847 120.400 0.063 0.000 2.336 76 D HA 0.103 4.744 4.640 0.002 0.000 0.249 76 D C 0.792 177.104 176.300 0.020 0.000 1.213 76 D CA -0.161 53.859 54.000 0.034 0.000 0.870 76 D CB 0.729 41.550 40.800 0.036 0.000 1.076 76 D HN 0.479 nan 8.370 nan 0.000 0.483 77 I N 1.074 121.638 120.570 -0.011 0.000 3.793 77 I HA 0.360 4.531 4.170 0.002 0.000 0.315 77 I C 0.785 176.931 176.117 0.048 0.000 1.275 77 I CA -0.619 60.668 61.300 -0.022 0.000 1.214 77 I CB 0.127 38.015 38.000 -0.187 0.000 1.018 77 I HN 0.206 nan 8.210 nan 0.000 0.439 78 A N 2.263 125.089 122.820 0.010 0.000 2.546 78 A HA 0.337 4.658 4.320 0.002 0.000 0.243 78 A C 0.098 177.662 177.584 -0.033 0.000 1.063 78 A CA -0.028 52.009 52.037 -0.000 0.000 0.757 78 A CB -0.067 18.923 19.000 -0.017 0.000 0.991 78 A HN 0.493 nan 8.150 nan 0.000 0.503 79 L N 3.205 124.407 121.223 -0.035 0.000 2.319 79 L HA 0.369 4.710 4.340 0.002 0.000 0.280 79 L C -0.130 176.652 176.870 -0.146 0.000 1.099 79 L CA -0.357 54.408 54.840 -0.125 0.000 0.828 79 L CB 0.570 42.574 42.059 -0.092 0.000 1.150 79 L HN 0.761 nan 8.230 nan 0.000 0.442 80 I N -0.471 119.968 120.570 -0.219 0.000 2.957 80 I HA 0.493 4.664 4.170 0.002 0.000 0.310 80 I C 0.056 175.975 176.117 -0.331 0.000 1.063 80 I CA -0.594 60.564 61.300 -0.237 0.000 1.033 80 I CB 1.640 39.503 38.000 -0.228 0.000 1.230 80 I HN 0.196 nan 8.210 nan 0.000 0.447 81 T N 4.895 119.265 114.554 -0.306 0.000 2.737 81 T HA 0.419 4.770 4.350 0.002 0.000 0.296 81 T C -2.267 172.126 174.700 -0.511 0.000 0.922 81 T CA -0.570 61.315 62.100 -0.358 0.000 1.079 81 T CB 0.077 68.806 68.868 -0.232 0.000 0.892 81 T HN 0.560 nan 8.240 nan 0.000 0.514 82 P HA 0.354 nan 4.420 nan 0.000 0.276 82 P C -0.665 176.381 177.300 -0.424 0.000 1.252 82 P CA -0.533 61.991 63.100 -0.960 0.000 0.802 82 P CB 1.006 31.980 31.700 -1.210 0.000 1.035 83 E N 0.992 121.214 120.200 0.035 0.000 2.307 83 E HA 0.512 4.864 4.350 0.002 0.000 0.280 83 E C -1.892 174.885 176.600 0.296 0.000 0.900 83 E CA -0.513 56.018 56.400 0.218 0.000 0.790 83 E CB 0.915 30.675 29.700 0.100 0.000 1.261 83 E HN 0.328 nan 8.360 nan 0.000 0.405 84 L N 2.936 124.313 121.223 0.256 0.000 2.482 84 L HA 0.374 4.715 4.340 0.002 0.000 0.263 84 L C -0.174 176.694 176.870 -0.003 0.000 0.957 84 L CA -1.150 53.663 54.840 -0.045 0.000 0.836 84 L CB 2.286 44.250 42.059 -0.159 0.000 1.324 84 L HN 0.661 nan 8.230 nan 0.000 0.406 85 S N 0.683 116.407 115.700 0.041 0.000 2.546 85 S HA 0.371 4.842 4.470 0.002 0.000 0.290 85 S C 1.137 175.856 174.600 0.198 0.000 1.290 85 S CA 0.405 58.702 58.200 0.160 0.000 1.069 85 S CB 0.977 64.291 63.200 0.191 0.000 0.846 85 S HN 1.209 nan 8.310 nan 0.000 0.495 86 G N 1.434 110.280 108.800 0.076 0.000 2.179 86 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 86 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 86 G C -0.013 174.876 174.900 -0.019 0.000 0.977 86 G CA 0.017 45.124 45.100 0.012 0.000 0.641 86 G HN 1.302 nan 8.290 nan 0.000 0.533 87 V N 1.253 121.154 119.914 -0.022 0.000 2.459 87 V HA 0.658 4.779 4.120 0.002 0.000 0.295 87 V C 0.207 176.185 176.094 -0.192 0.000 1.029 87 V CA -0.111 62.099 62.300 -0.150 0.000 0.874 87 V CB 1.906 33.561 31.823 -0.280 0.000 0.985 87 V HN 0.247 nan 8.190 nan 0.000 0.438 88 T N 5.691 120.141 114.554 -0.173 0.000 2.853 88 T HA 0.536 4.887 4.350 0.002 0.000 0.317 88 T C -0.433 174.112 174.700 -0.258 0.000 1.059 88 T CA -0.055 61.972 62.100 -0.121 0.000 0.954 88 T CB -0.181 68.667 68.868 -0.033 0.000 0.994 88 T HN 0.271 nan 8.240 nan 0.000 0.479 89 F N 3.572 123.376 119.950 -0.242 0.000 2.399 89 F HA 0.408 4.935 4.527 0.001 0.000 0.342 89 F C -1.694 173.842 175.800 -0.440 0.000 1.106 89 F CA -2.473 55.167 58.000 -0.599 0.000 1.196 89 F CB 0.169 38.934 39.000 -0.391 0.000 1.163 89 F HN 0.304 nan 8.300 nan 0.000 0.547 90 P HA 0.082 nan 4.420 nan 0.000 0.269 90 P C 0.289 177.527 177.300 -0.103 0.000 1.215 90 P CA 0.045 63.050 63.100 -0.159 0.000 0.780 90 P CB 0.690 32.302 31.700 -0.147 0.000 0.898 91 S N 1.220 116.880 115.700 -0.067 0.000 2.383 91 S HA -0.197 4.275 4.470 0.002 0.000 0.229 91 S C 1.233 175.789 174.600 -0.074 0.000 1.030 91 S CA 1.784 59.946 58.200 -0.063 0.000 1.002 91 S CB -0.827 62.346 63.200 -0.044 0.000 0.829 91 S HN 0.680 nan 8.310 nan 0.000 0.467 92 D N 1.473 121.837 120.400 -0.059 0.000 2.347 92 D HA 0.010 4.651 4.640 0.002 0.000 0.215 92 D C 0.419 176.685 176.300 -0.056 0.000 0.976 92 D CA 0.032 54.004 54.000 -0.048 0.000 0.884 92 D CB -0.734 40.053 40.800 -0.022 0.000 0.915 92 D HN 0.201 nan 8.370 nan 0.000 0.526 93 V N 0.810 120.677 119.914 -0.078 0.000 2.585 93 V HA 0.067 4.188 4.120 0.002 0.000 0.296 93 V C 0.536 176.531 176.094 -0.166 0.000 1.035 93 V CA 0.269 62.531 62.300 -0.063 0.000 1.084 93 V CB 0.343 32.129 31.823 -0.062 0.000 0.953 93 V HN 0.076 nan 8.190 nan 0.000 0.483 94 K N 5.628 125.943 120.400 -0.142 0.000 2.426 94 K HA 0.737 5.059 4.320 0.002 0.000 0.251 94 K C -1.228 175.155 176.600 -0.362 0.000 0.941 94 K CA -0.715 55.416 56.287 -0.260 0.000 0.808 94 K CB 2.712 35.097 32.500 -0.192 0.000 1.265 94 K HN 0.448 nan 8.250 nan 0.000 0.432 95 I N 2.733 123.008 120.570 -0.492 0.000 2.730 95 I HA 0.342 4.513 4.170 0.002 0.000 0.298 95 I C 0.066 175.896 176.117 -0.479 0.000 1.089 95 I CA -1.369 59.554 61.300 -0.629 0.000 1.041 95 I CB 2.136 39.712 38.000 -0.707 0.000 1.235 95 I HN 0.574 nan 8.210 nan 0.000 0.423 96 M N 3.279 122.587 119.600 -0.486 0.000 2.248 96 M HA 0.275 4.756 4.480 0.002 0.000 0.345 96 M C 0.931 177.162 176.300 -0.116 0.000 1.243 96 M CA 0.150 55.293 55.300 -0.262 0.000 1.090 96 M CB 0.778 33.279 32.600 -0.165 0.000 1.683 96 M HN 0.668 nan 8.290 nan 0.000 0.450 97 R N 2.912 123.376 120.500 -0.061 0.000 2.120 97 R HA -0.075 4.266 4.340 0.002 0.000 0.234 97 R C 1.881 178.220 176.300 0.065 0.000 1.123 97 R CA 1.847 57.952 56.100 0.008 0.000 0.975 97 R CB -0.564 29.736 30.300 0.001 0.000 0.866 97 R HN 1.091 nan 8.270 nan 0.000 0.446 98 G N -0.755 108.089 108.800 0.074 0.000 2.559 98 G HA2 -0.096 3.866 3.960 0.002 0.000 0.216 98 G HA3 -0.096 3.866 3.960 0.002 0.000 0.216 98 G C 1.045 176.053 174.900 0.180 0.000 1.126 98 G CA 0.614 45.791 45.100 0.128 0.000 0.778 98 G HN 0.244 nan 8.290 nan 0.000 0.543 99 V N -1.120 118.889 119.914 0.158 0.000 3.013 99 V HA 0.060 4.181 4.120 0.002 0.000 0.238 99 V C 2.176 178.354 176.094 0.140 0.000 1.161 99 V CA 0.735 63.130 62.300 0.159 0.000 1.170 99 V CB -0.219 31.680 31.823 0.126 0.000 0.917 99 V HN 0.461 nan 8.190 nan 0.000 0.478 100 H N 0.989 120.056 119.070 -0.005 0.000 2.353 100 H HA -0.143 4.414 4.556 0.002 0.000 0.300 100 H C 2.521 177.893 175.328 0.074 0.000 1.090 100 H CA 1.776 57.833 56.048 0.014 0.000 1.327 100 H CB 0.156 29.857 29.762 -0.103 0.000 1.383 100 H HN 0.116 nan 8.280 nan 0.000 0.508 101 R N 0.645 121.195 120.500 0.083 0.000 2.070 101 R HA -0.078 4.263 4.340 0.002 0.000 0.233 101 R C -0.761 175.526 176.300 -0.021 0.000 1.137 101 R CA 1.492 57.605 56.100 0.021 0.000 0.945 101 R CB -1.463 28.872 30.300 0.057 0.000 0.845 101 R HN 0.422 nan 8.270 nan 0.000 0.430 102 P HA -0.191 nan 4.420 nan 0.000 0.217 102 P C 1.564 178.866 177.300 0.002 0.000 1.150 102 P CA 1.015 64.127 63.100 0.020 0.000 0.832 102 P CB -0.620 31.123 31.700 0.072 0.000 0.787 103 W N 2.264 123.522 121.300 -0.069 0.000 2.358 103 W HA -0.151 4.511 4.660 0.002 0.000 0.303 103 W C 2.098 178.572 176.519 -0.076 0.000 1.208 103 W CA 2.409 59.723 57.345 -0.051 0.000 1.274 103 W CB -0.732 28.703 29.460 -0.042 0.000 1.138 103 W HN 0.088 nan 8.180 nan 0.000 0.515 104 S N 0.805 116.356 115.700 -0.250 0.000 2.442 104 S HA -0.098 4.373 4.470 0.002 0.000 0.236 104 S C 1.991 176.449 174.600 -0.236 0.000 1.007 104 S CA 1.239 59.254 58.200 -0.308 0.000 0.965 104 S CB -0.726 62.230 63.200 -0.406 0.000 0.773 104 S HN 0.218 nan 8.310 nan 0.000 0.504 105 A N 1.394 124.087 122.820 -0.212 0.000 2.015 105 A HA 0.157 4.478 4.320 0.002 0.000 0.219 105 A C 2.274 179.733 177.584 -0.208 0.000 1.163 105 A CA 1.454 53.389 52.037 -0.169 0.000 0.646 105 A CB -0.663 18.255 19.000 -0.137 0.000 0.806 105 A HN 1.214 nan 8.150 nan 0.000 0.448 106 V N -4.742 114.971 119.914 -0.334 0.000 3.605 106 V HA 0.121 4.243 4.120 0.002 0.000 0.284 106 V C 1.806 177.607 176.094 -0.487 0.000 1.386 106 V CA 0.903 62.981 62.300 -0.369 0.000 1.053 106 V CB -0.931 30.668 31.823 -0.373 0.000 0.857 106 V HN 0.658 nan 8.190 nan 0.000 0.436 107 H N 1.813 120.455 119.070 -0.712 0.000 2.267 107 H HA -0.199 4.358 4.556 0.002 0.000 0.297 107 H C 1.799 176.990 175.328 -0.227 0.000 1.080 107 H CA 2.619 58.288 56.048 -0.633 0.000 1.278 107 H CB -0.074 29.458 29.762 -0.384 0.000 1.365 107 H HN 0.449 nan 8.280 nan 0.000 0.489 108 D N -0.278 120.080 120.400 -0.070 0.000 2.144 108 D HA -0.105 4.537 4.640 0.002 0.000 0.199 108 D C 2.078 178.326 176.300 -0.087 0.000 0.984 108 D CA 1.478 55.443 54.000 -0.059 0.000 0.834 108 D CB -0.393 40.421 40.800 0.023 0.000 0.955 108 D HN 0.422 nan 8.370 nan 0.000 0.465 109 T N 1.464 115.959 114.554 -0.098 0.000 2.684 109 T HA -0.127 4.224 4.350 0.002 0.000 0.267 109 T C 2.261 176.926 174.700 -0.058 0.000 1.036 109 T CA 0.735 62.794 62.100 -0.068 0.000 1.148 109 T CB -0.199 68.624 68.868 -0.074 0.000 0.863 109 T HN 0.157 nan 8.240 nan 0.000 0.436 110 I N 0.587 121.090 120.570 -0.112 0.000 2.202 110 I HA -0.121 4.051 4.170 0.002 0.000 0.242 110 I C 2.188 178.320 176.117 0.025 0.000 1.091 110 I CA 0.843 62.116 61.300 -0.044 0.000 1.368 110 I CB -0.295 37.657 38.000 -0.080 0.000 1.058 110 I HN 0.178 nan 8.210 nan 0.000 0.410 111 I N 0.611 121.157 120.570 -0.040 0.000 2.286 111 I HA -0.243 3.928 4.170 0.002 0.000 0.248 111 I C 2.563 178.777 176.117 0.161 0.000 1.115 111 I CA 1.745 63.096 61.300 0.084 0.000 1.392 111 I CB -1.664 36.254 38.000 -0.136 0.000 1.065 111 I HN 0.253 nan 8.210 nan 0.000 0.418 112 T N 0.200 114.790 114.554 0.061 0.000 2.777 112 T HA -0.183 4.168 4.350 0.002 0.000 0.266 112 T C 1.837 176.580 174.700 0.072 0.000 1.040 112 T CA 1.565 63.706 62.100 0.068 0.000 1.141 112 T CB -0.071 68.816 68.868 0.031 0.000 0.868 112 T HN 0.243 nan 8.240 nan 0.000 0.444 113 E N 0.992 121.227 120.200 0.058 0.000 2.072 113 E HA -0.083 4.268 4.350 0.002 0.000 0.191 113 E C 2.107 178.736 176.600 0.048 0.000 0.985 113 E CA 0.886 57.320 56.400 0.056 0.000 0.801 113 E CB -0.588 29.147 29.700 0.059 0.000 0.750 113 E HN 0.238 nan 8.360 nan 0.000 0.452 114 V N 1.098 121.039 119.914 0.045 0.000 2.407 114 V HA -0.254 3.867 4.120 0.002 0.000 0.248 114 V C 2.489 178.484 176.094 -0.165 0.000 1.055 114 V CA 2.140 64.398 62.300 -0.071 0.000 1.049 114 V CB -0.564 31.190 31.823 -0.115 0.000 0.662 114 V HN 0.308 nan 8.190 nan 0.000 0.455 115 K N 0.220 120.631 120.400 0.018 0.000 2.057 115 K HA -0.174 4.148 4.320 0.002 0.000 0.207 115 K C 2.186 178.795 176.600 0.014 0.000 1.049 115 K CA 1.531 57.862 56.287 0.073 0.000 0.931 115 K CB -0.295 32.357 32.500 0.253 0.000 0.714 115 K HN 0.438 nan 8.250 nan 0.000 0.440 116 A N 1.136 123.969 122.820 0.022 0.000 1.930 116 A HA -0.098 4.223 4.320 0.002 0.000 0.217 116 A C 2.073 179.650 177.584 -0.011 0.000 1.175 116 A CA 1.141 53.181 52.037 0.005 0.000 0.627 116 A CB -0.493 18.518 19.000 0.019 0.000 0.815 116 A HN 0.305 nan 8.150 nan 0.000 0.443 117 L N -0.666 120.564 121.223 0.012 0.000 2.093 117 L HA -0.125 4.216 4.340 0.002 0.000 0.208 117 L C 2.380 179.267 176.870 0.028 0.000 1.085 117 L CA 0.966 55.849 54.840 0.072 0.000 0.755 117 L CB -0.454 41.669 42.059 0.108 0.000 0.904 117 L HN 0.353 nan 8.230 nan 0.000 0.435 118 I N -0.039 120.493 120.570 -0.062 0.000 2.335 118 I HA -0.301 3.870 4.170 0.002 0.000 0.251 118 I C 2.733 178.800 176.117 -0.084 0.000 1.129 118 I CA 1.145 62.394 61.300 -0.086 0.000 1.402 118 I CB -0.370 37.538 38.000 -0.153 0.000 1.069 118 I HN 0.218 nan 8.210 nan 0.000 0.424 119 A N 0.592 123.361 122.820 -0.084 0.000 1.930 119 A HA -0.180 4.141 4.320 0.002 0.000 0.217 119 A C 2.300 179.766 177.584 -0.196 0.000 1.175 119 A CA 1.403 53.377 52.037 -0.104 0.000 0.627 119 A CB -0.303 18.652 19.000 -0.075 0.000 0.815 119 A HN 0.319 nan 8.150 nan 0.000 0.443 120 K N -2.023 118.209 120.400 -0.281 0.000 2.228 120 K HA -0.007 4.314 4.320 0.002 0.000 0.202 120 K C -0.530 175.516 176.600 -0.924 0.000 1.051 120 K CA 0.801 56.732 56.287 -0.592 0.000 0.960 120 K CB 0.025 32.104 32.500 -0.701 0.000 0.743 120 K HN 0.597 nan 8.250 nan 0.000 0.458 121 Y N 0.246 120.316 120.300 -0.384 0.000 2.511 121 Y HA 0.202 4.753 4.550 0.002 0.000 0.356 121 Y C -2.042 173.632 175.900 -0.376 0.000 1.002 121 Y CA -2.161 55.567 58.100 -0.620 0.000 1.127 121 Y CB 0.986 38.758 38.460 -1.148 0.000 1.137 121 Y HN 0.004 nan 8.280 nan 0.000 0.652 122 P HA -0.077 nan 4.420 nan 0.000 0.226 122 P C 0.390 177.709 177.300 0.031 0.000 1.153 122 P CA 1.336 64.406 63.100 -0.050 0.000 0.777 122 P CB 0.570 32.234 31.700 -0.059 0.000 0.794 123 D N -2.150 118.307 120.400 0.094 0.000 2.339 123 D HA 0.021 4.662 4.640 0.002 0.000 0.217 123 D C 0.401 176.876 176.300 0.292 0.000 1.050 123 D CA 0.151 54.253 54.000 0.170 0.000 0.856 123 D CB -0.274 40.625 40.800 0.164 0.000 0.922 123 D HN 0.128 nan 8.370 nan 0.000 0.518 124 Y N 1.665 121.993 120.300 0.046 0.000 2.336 124 Y HA 0.163 4.714 4.550 0.002 0.000 0.331 124 Y C 1.664 177.568 175.900 0.007 0.000 1.211 124 Y CA -1.005 57.113 58.100 0.030 0.000 1.346 124 Y CB 0.388 38.870 38.460 0.037 0.000 1.271 124 Y HN -0.208 nan 8.280 nan 0.000 0.538 125 T N 0.633 115.255 114.554 0.113 0.000 2.884 125 T HA 0.759 5.111 4.350 0.002 0.000 0.277 125 T C -0.374 174.355 174.700 0.049 0.000 0.976 125 T CA -0.972 61.163 62.100 0.058 0.000 0.956 125 T CB 0.831 69.713 68.868 0.024 0.000 1.113 125 T HN 0.421 nan 8.240 nan 0.000 0.554 126 L N 1.011 122.256 121.223 0.037 0.000 2.334 126 L HA 0.678 5.019 4.340 0.002 0.000 0.273 126 L C 0.059 176.960 176.870 0.051 0.000 1.013 126 L CA -0.912 53.951 54.840 0.038 0.000 0.816 126 L CB 1.622 43.703 42.059 0.037 0.000 1.278 126 L HN 0.948 nan 8.230 nan 0.000 0.431 127 E N 1.823 122.058 120.200 0.058 0.000 2.383 127 E HA 0.838 5.189 4.350 0.002 0.000 0.275 127 E C -1.746 174.910 176.600 0.092 0.000 0.918 127 E CA -1.083 55.357 56.400 0.067 0.000 0.764 127 E CB 2.507 32.223 29.700 0.026 0.000 1.252 127 E HN 0.574 nan 8.360 nan 0.000 0.449 128 A N 1.636 124.522 122.820 0.111 0.000 2.449 128 A HA 0.772 5.093 4.320 0.002 0.000 0.302 128 A C -1.370 176.270 177.584 0.093 0.000 1.048 128 A CA -0.705 51.406 52.037 0.124 0.000 0.708 128 A CB 2.211 21.307 19.000 0.159 0.000 1.274 128 A HN 0.661 nan 8.150 nan 0.000 0.410 129 V N 0.670 120.630 119.914 0.077 0.000 3.120 129 V HA 0.950 5.071 4.120 0.002 0.000 0.303 129 V C -0.228 175.890 176.094 0.040 0.000 1.238 129 V CA 0.701 63.023 62.300 0.037 0.000 1.008 129 V CB 2.206 34.031 31.823 0.002 0.000 1.064 129 V HN 2.322 nan 8.190 nan 0.000 0.434 130 G N 2.820 111.639 108.800 0.030 0.000 2.368 130 G HA2 0.422 4.383 3.960 0.002 0.000 0.293 130 G HA3 0.422 4.383 3.960 0.002 0.000 0.293 130 G C -2.119 172.826 174.900 0.076 0.000 1.467 130 G CA -0.437 44.679 45.100 0.026 0.000 0.804 130 G HN 1.256 nan 8.290 nan 0.000 0.535 131 H N 0.378 119.436 119.070 -0.020 0.000 2.524 131 H HA 0.719 5.276 4.556 0.002 0.000 0.353 131 H C 0.754 176.133 175.328 0.086 0.000 1.136 131 H CA 0.743 56.825 56.048 0.055 0.000 1.193 131 H CB 1.971 31.815 29.762 0.136 0.000 1.558 131 H HN 1.255 nan 8.280 nan 0.000 0.515 132 S N 2.156 117.611 115.700 -0.409 0.000 4.116 132 S HA -0.334 4.137 4.470 0.002 0.000 0.623 132 S C 1.480 176.098 174.600 0.029 0.000 1.933 132 S CA 1.323 59.477 58.200 -0.076 0.000 4.224 132 S CB -1.336 61.900 63.200 0.060 0.000 0.208 132 S HN 0.666 nan 8.310 nan 0.000 0.527 133 L N 2.867 124.108 121.223 0.030 0.000 2.187 133 L HA 0.174 4.515 4.340 0.002 0.000 0.213 133 L C 2.344 179.196 176.870 -0.029 0.000 1.100 133 L CA 2.991 57.850 54.840 0.031 0.000 0.765 133 L CB -1.283 40.736 42.059 -0.068 0.000 0.904 133 L HN 0.707 nan 8.230 nan 0.000 0.437 134 G N -1.202 107.571 108.800 -0.044 0.000 2.422 134 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 134 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 134 G C 1.462 176.357 174.900 -0.010 0.000 1.140 134 G CA 0.492 45.571 45.100 -0.036 0.000 0.775 134 G HN 0.580 nan 8.290 nan 0.000 0.545 135 G N 0.965 109.747 108.800 -0.030 0.000 2.394 135 G HA2 0.134 4.095 3.960 0.002 0.000 0.215 135 G HA3 0.134 4.095 3.960 0.002 0.000 0.215 135 G C 2.035 176.911 174.900 -0.040 0.000 1.165 135 G CA 1.322 46.414 45.100 -0.014 0.000 0.784 135 G HN 0.554 nan 8.290 nan 0.000 0.535 136 A N 0.750 123.442 122.820 -0.213 0.000 1.908 136 A HA 0.043 4.364 4.320 0.002 0.000 0.218 136 A C 2.419 179.940 177.584 -0.104 0.000 1.181 136 A CA 1.321 53.177 52.037 -0.301 0.000 0.627 136 A CB -0.447 18.069 19.000 -0.807 0.000 0.818 136 A HN 0.351 nan 8.150 nan 0.000 0.445 137 L N -0.887 120.314 121.223 -0.037 0.000 2.083 137 L HA -0.151 4.190 4.340 0.002 0.000 0.209 137 L C 2.728 179.539 176.870 -0.099 0.000 1.083 137 L CA 1.671 56.522 54.840 0.018 0.000 0.752 137 L CB -0.811 41.357 42.059 0.181 0.000 0.899 137 L HN 0.326 nan 8.230 nan 0.000 0.433 138 T N -0.854 113.696 114.554 -0.007 0.000 2.833 138 T HA -0.172 4.179 4.350 0.002 0.000 0.269 138 T C 2.107 176.838 174.700 0.052 0.000 1.054 138 T CA 1.561 63.682 62.100 0.036 0.000 1.135 138 T CB -0.209 68.734 68.868 0.125 0.000 0.869 138 T HN 0.560 nan 8.240 nan 0.000 0.466 139 S N 1.073 116.807 115.700 0.057 0.000 2.423 139 S HA 0.005 4.476 4.470 0.002 0.000 0.231 139 S C 2.001 176.668 174.600 0.112 0.000 1.014 139 S CA 0.671 58.821 58.200 -0.083 0.000 0.965 139 S CB -0.635 62.597 63.200 0.054 0.000 0.785 139 S HN 0.552 nan 8.310 nan 0.000 0.495 140 I N 1.701 122.241 120.570 -0.050 0.000 2.400 140 I HA 0.059 4.230 4.170 0.002 0.000 0.248 140 I C 3.071 178.905 176.117 -0.471 0.000 1.109 140 I CA 0.737 61.928 61.300 -0.182 0.000 1.425 140 I CB -0.732 36.958 38.000 -0.515 0.000 1.094 140 I HN 0.391 nan 8.210 nan 0.000 0.425 141 A N 0.722 123.072 122.820 -0.784 0.000 1.917 141 A HA -0.339 3.982 4.320 0.002 0.000 0.219 141 A C 2.182 179.704 177.584 -0.104 0.000 1.182 141 A CA 2.358 54.027 52.037 -0.614 0.000 0.633 141 A CB -1.110 17.660 19.000 -0.384 0.000 0.819 141 A HN 0.529 nan 8.150 nan 0.000 0.448 142 H N -0.340 118.674 119.070 -0.094 0.000 2.319 142 H HA -0.120 4.437 4.556 0.001 0.000 0.297 142 H C 1.835 177.145 175.328 -0.030 0.000 1.097 142 H CA 2.324 58.370 56.048 -0.004 0.000 1.285 142 H CB -0.237 29.521 29.762 -0.007 0.000 1.368 142 H HN 0.147 nan 8.280 nan 0.000 0.495 143 V N 0.533 120.419 119.914 -0.048 0.000 2.427 143 V HA -0.195 3.926 4.120 0.002 0.000 0.248 143 V C 2.728 178.774 176.094 -0.080 0.000 1.051 143 V CA 1.456 63.668 62.300 -0.147 0.000 1.048 143 V CB -1.186 30.628 31.823 -0.014 0.000 0.666 143 V HN 0.692 nan 8.190 nan 0.000 0.456 144 A N -0.151 122.689 122.820 0.034 0.000 1.902 144 A HA -0.155 4.166 4.320 0.002 0.000 0.217 144 A C 2.212 179.866 177.584 0.116 0.000 1.181 144 A CA 1.810 53.961 52.037 0.190 0.000 0.623 144 A CB -0.461 18.815 19.000 0.459 0.000 0.818 144 A HN 0.509 nan 8.150 nan 0.000 0.443 145 L N -1.177 120.105 121.223 0.099 0.000 2.095 145 L HA -0.072 4.269 4.340 0.002 0.000 0.204 145 L C 3.089 180.003 176.870 0.074 0.000 1.080 145 L CA 0.808 55.761 54.840 0.188 0.000 0.759 145 L CB -0.542 41.634 42.059 0.195 0.000 0.914 145 L HN 0.412 nan 8.230 nan 0.000 0.439 146 A N -0.466 122.292 122.820 -0.104 0.000 1.908 146 A HA -0.226 4.095 4.320 0.002 0.000 0.218 146 A C 2.263 179.776 177.584 -0.119 0.000 1.181 146 A CA 1.469 53.412 52.037 -0.155 0.000 0.627 146 A CB -0.360 18.449 19.000 -0.319 0.000 0.818 146 A HN 0.415 nan 8.150 nan 0.000 0.445 147 Q N -0.519 119.198 119.800 -0.138 0.000 2.137 147 Q HA -0.051 4.290 4.340 0.002 0.000 0.198 147 Q C 1.607 177.509 176.000 -0.164 0.000 0.960 147 Q CA 1.009 56.735 55.803 -0.130 0.000 0.847 147 Q CB -0.341 28.328 28.738 -0.115 0.000 0.915 147 Q HN 0.684 nan 8.270 nan 0.000 0.448 148 N N -0.341 118.201 118.700 -0.263 0.000 2.354 148 N HA -0.037 4.704 4.740 0.002 0.000 0.179 148 N C -0.267 174.755 175.510 -0.814 0.000 1.021 148 N CA 0.683 53.371 53.050 -0.602 0.000 0.887 148 N CB 0.297 38.251 38.487 -0.888 0.000 0.974 148 N HN 0.091 nan 8.380 nan 0.000 0.437 149 F N 0.210 120.159 119.950 -0.002 0.000 2.584 149 F HA 0.354 4.883 4.527 0.002 0.000 0.328 149 F C -1.824 173.968 175.800 -0.013 0.000 1.407 149 F CA -1.907 56.093 58.000 -0.000 0.000 1.145 149 F CB 1.503 40.510 39.000 0.011 0.000 1.440 149 F HN -0.127 nan 8.300 nan 0.000 0.580 150 P HA -0.075 nan 4.420 nan 0.000 0.237 150 P C 0.687 178.020 177.300 0.055 0.000 1.178 150 P CA 0.943 64.066 63.100 0.038 0.000 0.766 150 P CB 0.208 31.907 31.700 -0.001 0.000 0.876 151 D N -1.058 119.393 120.400 0.086 0.000 2.340 151 D HA -0.003 4.638 4.640 0.002 0.000 0.220 151 D C 0.300 176.642 176.300 0.070 0.000 1.039 151 D CA 0.406 54.448 54.000 0.070 0.000 0.866 151 D CB 0.012 40.853 40.800 0.070 0.000 0.913 151 D HN 0.054 nan 8.370 nan 0.000 0.523 152 K N 0.549 121.000 120.400 0.085 0.000 2.270 152 K HA 0.362 4.683 4.320 0.002 0.000 0.255 152 K C -0.260 176.373 176.600 0.055 0.000 0.936 152 K CA -0.710 55.618 56.287 0.068 0.000 0.809 152 K CB 2.246 34.786 32.500 0.068 0.000 1.131 152 K HN -0.138 nan 8.250 nan 0.000 0.427 153 S N 1.670 117.397 115.700 0.045 0.000 2.562 153 S HA 0.245 4.716 4.470 0.002 0.000 0.281 153 S C -0.158 174.470 174.600 0.046 0.000 1.333 153 S CA -0.404 57.821 58.200 0.041 0.000 1.052 153 S CB 0.185 63.405 63.200 0.034 0.000 0.884 153 S HN 0.430 nan 8.310 nan 0.000 0.506 154 L N 3.850 125.107 121.223 0.057 0.000 2.464 154 L HA 0.700 5.041 4.340 0.002 0.000 0.266 154 L C -1.543 175.405 176.870 0.130 0.000 0.965 154 L CA -0.342 54.546 54.840 0.079 0.000 0.833 154 L CB 1.803 43.887 42.059 0.041 0.000 1.296 154 L HN 0.435 nan 8.230 nan 0.000 0.405 155 V N 3.427 123.415 119.914 0.124 0.000 2.577 155 V HA 0.709 4.830 4.120 0.002 0.000 0.303 155 V C -0.398 175.780 176.094 0.140 0.000 1.042 155 V CA -0.406 61.966 62.300 0.120 0.000 0.872 155 V CB 1.973 33.813 31.823 0.029 0.000 0.998 155 V HN 0.844 nan 8.190 nan 0.000 0.423 156 S N 3.654 119.460 115.700 0.176 0.000 2.500 156 S HA 0.567 5.038 4.470 0.002 0.000 0.301 156 S C -0.533 174.041 174.600 -0.044 0.000 1.092 156 S CA -0.749 57.554 58.200 0.172 0.000 1.030 156 S CB 1.293 64.757 63.200 0.440 0.000 1.031 156 S HN 0.834 nan 8.310 nan 0.000 0.483 157 N N 1.541 120.198 118.700 -0.073 0.000 2.569 157 N HA 0.511 5.252 4.740 0.002 0.000 0.254 157 N C -0.962 174.468 175.510 -0.134 0.000 1.004 157 N CA -0.342 52.589 53.050 -0.198 0.000 0.904 157 N CB 1.434 39.800 38.487 -0.201 0.000 1.165 157 N HN 0.674 nan 8.380 nan 0.000 0.513 158 A N 2.987 125.678 122.820 -0.214 0.000 2.269 158 A HA 0.482 4.803 4.320 0.002 0.000 0.302 158 A C -0.271 177.269 177.584 -0.074 0.000 1.266 158 A CA -0.459 51.537 52.037 -0.068 0.000 0.894 158 A CB 0.111 19.144 19.000 0.053 0.000 1.147 158 A HN 0.609 nan 8.150 nan 0.000 0.537 159 L N 2.434 123.660 121.223 0.005 0.000 2.295 159 L HA 0.329 4.670 4.340 0.002 0.000 0.285 159 L C -0.056 176.835 176.870 0.035 0.000 1.035 159 L CA -0.738 54.148 54.840 0.075 0.000 0.806 159 L CB 0.809 42.976 42.059 0.180 0.000 1.214 159 L HN 0.860 nan 8.230 nan 0.000 0.426 160 N N 1.108 119.858 118.700 0.083 0.000 2.727 160 N HA -0.186 4.555 4.740 0.002 0.000 0.249 160 N C -0.446 175.143 175.510 0.131 0.000 1.048 160 N CA 1.047 54.157 53.050 0.099 0.000 0.714 160 N CB -0.953 37.529 38.487 -0.008 0.000 0.959 160 N HN 0.777 nan 8.380 nan 0.000 0.544 161 A N 0.105 122.988 122.820 0.105 0.000 2.306 161 A HA 0.670 4.991 4.320 0.002 0.000 0.314 161 A C 0.346 178.077 177.584 0.245 0.000 1.164 161 A CA -0.834 51.247 52.037 0.074 0.000 0.822 161 A CB 0.409 19.420 19.000 0.019 0.000 1.130 161 A HN 0.323 nan 8.150 nan 0.000 0.496 162 F N 1.542 121.654 119.950 0.269 0.000 2.382 162 F HA 0.657 5.185 4.527 0.002 0.000 0.331 162 F C -2.237 173.759 175.800 0.326 0.000 1.121 162 F CA -2.970 55.189 58.000 0.265 0.000 1.183 162 F CB -0.085 39.012 39.000 0.161 0.000 1.207 162 F HN 0.294 nan 8.300 nan 0.000 0.555 163 P HA 0.210 nan 4.420 nan 0.000 0.276 163 P C 0.096 177.661 177.300 0.443 0.000 1.244 163 P CA -0.203 62.972 63.100 0.125 0.000 0.801 163 P CB 1.811 33.358 31.700 -0.254 0.000 1.006 164 I N -2.569 118.116 120.570 0.191 0.000 4.338 164 I HA 0.556 4.727 4.170 0.002 0.000 0.329 164 I C 0.338 176.042 176.117 -0.689 0.000 1.378 164 I CA -0.263 60.966 61.300 -0.118 0.000 1.170 164 I CB 0.743 38.646 38.000 -0.163 0.000 1.206 164 I HN 0.374 nan 8.210 nan 0.000 0.432 165 G N 1.403 109.857 108.800 -0.577 0.000 2.619 165 G HA2 0.321 4.282 3.960 0.002 0.000 0.305 165 G HA3 0.321 4.282 3.960 0.002 0.000 0.305 165 G C -1.359 173.466 174.900 -0.125 0.000 1.330 165 G CA -0.491 44.246 45.100 -0.606 0.000 0.789 165 G HN 0.281 nan 8.290 nan 0.000 0.487 166 N N -0.897 117.803 118.700 -0.001 0.000 2.366 166 N HA 0.213 4.954 4.740 0.002 0.000 0.277 166 N C 1.147 176.776 175.510 0.199 0.000 1.275 166 N CA -0.356 52.769 53.050 0.125 0.000 0.964 166 N CB 0.492 39.022 38.487 0.072 0.000 1.167 166 N HN 0.483 nan 8.380 nan 0.000 0.568 167 Q N -0.639 119.251 119.800 0.150 0.000 2.124 167 Q HA 0.034 4.375 4.340 0.002 0.000 0.202 167 Q C 1.774 177.830 176.000 0.094 0.000 0.977 167 Q CA 2.123 58.000 55.803 0.123 0.000 0.850 167 Q CB -0.779 28.016 28.738 0.096 0.000 0.901 167 Q HN 0.731 nan 8.270 nan 0.000 0.429 168 A N 0.563 123.438 122.820 0.092 0.000 1.902 168 A HA -0.197 4.124 4.320 0.002 0.000 0.217 168 A C 1.983 179.634 177.584 0.112 0.000 1.181 168 A CA 1.445 53.527 52.037 0.075 0.000 0.623 168 A CB -1.539 17.490 19.000 0.048 0.000 0.818 168 A HN 0.811 nan 8.150 nan 0.000 0.443 169 W N 0.874 122.172 121.300 -0.003 0.000 2.317 169 W HA -0.249 4.412 4.660 0.002 0.000 0.318 169 W C 2.144 178.667 176.519 0.007 0.000 1.227 169 W CA 2.323 59.679 57.345 0.018 0.000 1.269 169 W CB -0.533 28.899 29.460 -0.046 0.000 1.155 169 W HN 0.412 nan 8.180 nan 0.000 0.484 170 A N 1.108 123.740 122.820 -0.314 0.000 1.908 170 A HA -0.258 4.063 4.320 0.002 0.000 0.218 170 A C 1.658 179.018 177.584 -0.374 0.000 1.181 170 A CA 2.204 54.003 52.037 -0.397 0.000 0.627 170 A CB -1.120 17.898 19.000 0.029 0.000 0.818 170 A HN 0.336 nan 8.150 nan 0.000 0.445 171 D N -1.192 119.108 120.400 -0.167 0.000 2.144 171 D HA -0.117 4.524 4.640 0.002 0.000 0.199 171 D C 1.567 177.783 176.300 -0.139 0.000 0.984 171 D CA 1.039 54.975 54.000 -0.105 0.000 0.834 171 D CB -0.429 40.364 40.800 -0.011 0.000 0.955 171 D HN 0.444 nan 8.370 nan 0.000 0.465 172 F N 1.769 121.518 119.950 -0.335 0.000 2.134 172 F HA -0.021 4.506 4.527 0.001 0.000 0.299 172 F C 2.274 177.731 175.800 -0.573 0.000 1.097 172 F CA 1.643 59.441 58.000 -0.336 0.000 1.264 172 F CB -0.666 38.226 39.000 -0.181 0.000 1.001 172 F HN -0.039 nan 8.300 nan 0.000 0.479 173 G N -0.828 107.284 108.800 -1.146 0.000 2.459 173 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 173 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 173 G C 1.671 175.998 174.900 -0.954 0.000 1.183 173 G CA 1.523 45.532 45.100 -1.817 0.000 0.776 173 G HN 0.379 nan 8.290 nan 0.000 0.552 174 T N 1.580 115.782 114.554 -0.587 0.000 2.803 174 T HA 0.006 4.357 4.350 0.002 0.000 0.269 174 T C 2.601 177.217 174.700 -0.140 0.000 1.052 174 T CA 1.402 63.414 62.100 -0.147 0.000 1.136 174 T CB -0.275 68.557 68.868 -0.061 0.000 0.864 174 T HN 0.391 nan 8.240 nan 0.000 0.467 175 A N 0.833 123.518 122.820 -0.226 0.000 2.206 175 A HA 0.074 4.395 4.320 0.002 0.000 0.211 175 A C 1.102 178.556 177.584 -0.216 0.000 1.158 175 A CA 0.335 52.270 52.037 -0.171 0.000 0.761 175 A CB -0.067 18.861 19.000 -0.120 0.000 0.801 175 A HN 0.291 nan 8.150 nan 0.000 0.473 176 Q N 0.189 119.813 119.800 -0.293 0.000 2.327 176 Q HA 0.513 4.854 4.340 0.002 0.000 0.254 176 Q C 0.205 176.150 176.000 -0.092 0.000 0.952 176 Q CA 0.136 55.781 55.803 -0.262 0.000 0.884 176 Q CB 0.908 29.437 28.738 -0.348 0.000 1.224 176 Q HN 0.360 nan 8.270 nan 0.000 0.422 177 A N 1.182 123.948 122.820 -0.090 0.000 2.483 177 A HA 0.549 4.870 4.320 0.002 0.000 0.238 177 A C 0.656 178.242 177.584 0.002 0.000 1.070 177 A CA 0.899 52.919 52.037 -0.027 0.000 0.770 177 A CB -0.153 18.829 19.000 -0.030 0.000 1.008 177 A HN 0.898 nan 8.150 nan 0.000 0.497 178 G N 0.037 108.883 108.800 0.076 0.000 2.515 178 G HA2 0.292 4.253 3.960 0.002 0.000 0.686 178 G HA3 0.292 4.253 3.960 0.002 0.000 0.686 178 G C -0.538 174.535 174.900 0.289 0.000 1.274 178 G CA -0.347 44.852 45.100 0.166 0.000 0.874 178 G HN 1.259 nan 8.290 nan 0.000 0.631 179 T N 1.037 115.765 114.554 0.291 0.000 2.770 179 T HA 0.550 4.901 4.350 0.002 0.000 0.283 179 T C -0.856 173.900 174.700 0.094 0.000 0.988 179 T CA -0.128 62.073 62.100 0.168 0.000 0.957 179 T CB 1.141 70.060 68.868 0.085 0.000 0.930 179 T HN 0.811 nan 8.240 nan 0.000 0.443 180 F N 4.135 123.923 119.950 -0.269 0.000 2.411 180 F HA 0.509 5.037 4.527 0.002 0.000 0.352 180 F C -0.127 175.511 175.800 -0.270 0.000 1.123 180 F CA -1.203 56.493 58.000 -0.507 0.000 1.044 180 F CB 0.606 39.098 39.000 -0.847 0.000 1.135 180 F HN 0.487 nan 8.300 nan 0.000 0.461 181 N N 5.069 123.289 118.700 -0.801 0.000 2.361 181 N HA 0.494 5.235 4.740 0.002 0.000 0.302 181 N C -1.279 173.733 175.510 -0.831 0.000 1.074 181 N CA -0.985 51.729 53.050 -0.560 0.000 0.850 181 N CB 1.470 39.801 38.487 -0.261 0.000 1.228 181 N HN 0.467 nan 8.380 nan 0.000 0.491 182 R N 1.018 121.211 120.500 -0.512 0.000 2.272 182 R HA 0.338 4.679 4.340 0.002 0.000 0.323 182 R C -0.349 175.917 176.300 -0.056 0.000 1.002 182 R CA -0.695 55.192 56.100 -0.355 0.000 0.900 182 R CB 1.284 31.386 30.300 -0.330 0.000 1.151 182 R HN 0.563 nan 8.270 nan 0.000 0.507 183 G N 3.033 111.831 108.800 -0.004 0.000 2.356 183 G HA2 0.200 4.161 3.960 0.002 0.000 0.312 183 G HA3 0.200 4.161 3.960 0.002 0.000 0.312 183 G C -0.416 174.737 174.900 0.422 0.000 1.096 183 G CA -0.383 44.866 45.100 0.248 0.000 0.950 183 G HN 0.434 nan 8.290 nan 0.000 0.428 184 N N 0.837 119.783 118.700 0.409 0.000 2.402 184 N HA 0.403 5.144 4.740 0.002 0.000 0.294 184 N C -0.829 174.587 175.510 -0.157 0.000 1.203 184 N CA -0.795 52.373 53.050 0.198 0.000 0.838 184 N CB 2.076 40.737 38.487 0.289 0.000 1.306 184 N HN 0.505 nan 8.380 nan 0.000 0.510 185 N N -0.611 117.945 118.700 -0.241 0.000 2.292 185 N HA 0.372 5.113 4.740 0.002 0.000 0.303 185 N C -0.816 174.376 175.510 -0.530 0.000 1.140 185 N CA -0.733 52.031 53.050 -0.477 0.000 0.788 185 N CB 1.345 39.695 38.487 -0.229 0.000 1.361 185 N HN 0.302 nan 8.380 nan 0.000 0.489 186 V N 1.695 121.244 119.914 -0.609 0.000 2.928 186 V HA 0.126 4.247 4.120 0.002 0.000 0.307 186 V C 1.092 177.153 176.094 -0.056 0.000 1.105 186 V CA -0.128 62.018 62.300 -0.257 0.000 1.223 186 V CB -0.519 31.206 31.823 -0.162 0.000 0.930 186 V HN 0.866 nan 8.190 nan 0.000 0.499 187 L N -0.876 120.378 121.223 0.051 0.000 4.496 187 L HA -0.137 4.204 4.340 0.002 0.000 0.419 187 L C 0.107 177.020 176.870 0.071 0.000 1.139 187 L CA 1.257 56.130 54.840 0.056 0.000 0.975 187 L CB -1.703 40.372 42.059 0.027 0.000 2.099 187 L HN 1.087 nan 8.230 nan 0.000 0.818 188 D N 0.278 120.735 120.400 0.095 0.000 2.408 188 D HA 0.524 5.165 4.640 0.002 0.000 0.243 188 D C 1.028 177.382 176.300 0.090 0.000 1.075 188 D CA 0.418 54.489 54.000 0.118 0.000 0.832 188 D CB 1.807 42.710 40.800 0.172 0.000 1.162 188 D HN 0.106 nan 8.370 nan 0.000 0.515 189 G N 2.084 110.890 108.800 0.011 0.000 3.042 189 G HA2 -0.005 3.956 3.960 0.002 0.000 0.212 189 G HA3 -0.005 3.956 3.960 0.002 0.000 0.212 189 G C 1.393 176.178 174.900 -0.192 0.000 1.166 189 G CA 0.049 45.107 45.100 -0.069 0.000 0.767 189 G HN 0.458 nan 8.290 nan 0.000 0.546 190 V N 1.549 121.371 119.914 -0.153 0.000 2.407 190 V HA -0.088 4.033 4.120 0.002 0.000 0.248 190 V C 0.011 176.104 176.094 -0.001 0.000 1.055 190 V CA 1.764 63.954 62.300 -0.183 0.000 1.049 190 V CB -0.583 31.089 31.823 -0.251 0.000 0.662 190 V HN 0.224 nan 8.190 nan 0.000 0.455 191 P HA -0.024 nan 4.420 nan 0.000 0.230 191 P C 0.976 178.420 177.300 0.239 0.000 1.158 191 P CA 0.943 64.189 63.100 0.242 0.000 0.769 191 P CB -0.086 31.718 31.700 0.173 0.000 0.807 192 N N -1.392 117.328 118.700 0.033 0.000 2.336 192 N HA 0.089 4.830 4.740 0.002 0.000 0.189 192 N C 0.644 176.072 175.510 -0.137 0.000 1.113 192 N CA 0.243 53.303 53.050 0.018 0.000 0.858 192 N CB -0.375 38.138 38.487 0.043 0.000 0.970 192 N HN 0.269 nan 8.380 nan 0.000 0.471 193 M N 0.501 119.841 119.600 -0.433 0.000 2.250 193 M HA -0.098 4.383 4.480 0.002 0.000 0.337 193 M C 0.018 176.144 176.300 -0.290 0.000 1.161 193 M CA 0.475 55.340 55.300 -0.724 0.000 1.088 193 M CB -0.045 31.840 32.600 -1.191 0.000 1.639 193 M HN 0.162 nan 8.290 nan 0.000 0.447 194 Y N -1.093 119.253 120.300 0.075 0.000 4.569 194 Y HA -0.255 4.296 4.550 0.002 0.000 0.237 194 Y C 1.568 177.433 175.900 -0.058 0.000 1.090 194 Y CA 0.721 58.744 58.100 -0.129 0.000 2.052 194 Y CB -3.061 35.213 38.460 -0.311 0.000 1.621 194 Y HN 0.848 nan 8.280 nan 0.000 0.682 195 S N -2.676 113.125 115.700 0.169 0.000 2.548 195 S HA 0.224 4.695 4.470 0.002 0.000 0.215 195 S C 0.968 175.619 174.600 0.086 0.000 0.976 195 S CA 0.216 58.499 58.200 0.139 0.000 0.908 195 S CB 0.384 63.681 63.200 0.160 0.000 0.781 195 S HN 0.468 nan 8.310 nan 0.000 0.519 196 S N 2.737 118.469 115.700 0.052 0.000 2.568 196 S HA 0.220 4.691 4.470 0.002 0.000 0.282 196 S C -1.676 172.927 174.600 0.005 0.000 1.338 196 S CA -1.044 57.158 58.200 0.003 0.000 1.045 196 S CB 0.616 63.792 63.200 -0.040 0.000 0.873 196 S HN 0.078 nan 8.310 nan 0.000 0.516 197 P HA -0.036 nan 4.420 nan 0.000 0.222 197 P C 1.136 178.436 177.300 0.000 0.000 1.147 197 P CA 0.532 63.640 63.100 0.013 0.000 0.790 197 P CB 0.089 31.797 31.700 0.012 0.000 0.780 198 L N -1.736 119.474 121.223 -0.020 0.000 2.376 198 L HA -0.038 4.303 4.340 0.002 0.000 0.219 198 L C 1.913 178.751 176.870 -0.053 0.000 1.133 198 L CA 1.431 56.253 54.840 -0.030 0.000 0.816 198 L CB -1.135 40.901 42.059 -0.038 0.000 0.933 198 L HN -0.033 nan 8.230 nan 0.000 0.449 199 V N -1.454 118.407 119.914 -0.089 0.000 2.840 199 V HA 0.171 4.293 4.120 0.002 0.000 0.234 199 V C 1.137 177.143 176.094 -0.146 0.000 1.159 199 V CA 0.538 62.703 62.300 -0.225 0.000 1.194 199 V CB -0.239 31.350 31.823 -0.390 0.000 0.971 199 V HN 0.410 nan 8.190 nan 0.000 0.494 200 N N -0.201 118.466 118.700 -0.056 0.000 2.815 200 N HA -0.165 4.576 4.740 0.002 0.000 0.248 200 N C -0.738 174.949 175.510 0.296 0.000 1.110 200 N CA 0.160 53.275 53.050 0.107 0.000 0.699 200 N CB -1.423 37.127 38.487 0.105 0.000 1.040 200 N HN 0.270 nan 8.380 nan 0.000 0.555 201 F N 0.662 120.682 119.950 0.116 0.000 2.410 201 F HA 0.432 4.959 4.527 0.001 0.000 0.334 201 F C 1.301 177.168 175.800 0.112 0.000 1.134 201 F CA -0.172 57.898 58.000 0.118 0.000 1.227 201 F CB 0.640 39.725 39.000 0.141 0.000 1.194 201 F HN -0.134 nan 8.300 nan 0.000 0.571 202 K N 1.795 122.398 120.400 0.339 0.000 2.324 202 K HA 0.301 4.622 4.320 0.002 0.000 0.253 202 K C -0.440 176.321 176.600 0.269 0.000 0.932 202 K CA -0.701 55.738 56.287 0.253 0.000 0.799 202 K CB 1.838 34.484 32.500 0.243 0.000 1.154 202 K HN 0.535 nan 8.250 nan 0.000 0.425 203 H N 1.496 120.752 119.070 0.311 0.000 2.547 203 H HA 0.240 4.797 4.556 0.002 0.000 0.362 203 H C -0.215 175.295 175.328 0.303 0.000 1.181 203 H CA 0.092 56.322 56.048 0.302 0.000 1.376 203 H CB 0.965 30.852 29.762 0.208 0.000 1.488 203 H HN 0.609 nan 8.280 nan 0.000 0.583 204 Y N -1.748 118.727 120.300 0.292 0.000 2.665 204 Y HA 0.602 5.153 4.550 0.002 0.000 0.336 204 Y C 0.405 176.483 175.900 0.297 0.000 1.085 204 Y CA -0.488 57.705 58.100 0.154 0.000 1.096 204 Y CB 0.808 39.227 38.460 -0.069 0.000 1.301 204 Y HN 0.910 nan 8.280 nan 0.000 0.493 205 G N 0.089 109.018 108.800 0.214 0.000 2.526 205 G HA2 0.133 4.094 3.960 0.002 0.000 0.250 205 G HA3 0.133 4.094 3.960 0.002 0.000 0.250 205 G C -1.249 173.623 174.900 -0.047 0.000 1.289 205 G CA -0.534 44.609 45.100 0.070 0.000 0.947 205 G HN 0.931 nan 8.290 nan 0.000 0.517 206 T N 1.049 115.516 114.554 -0.145 0.000 2.770 206 T HA 0.547 4.898 4.350 0.002 0.000 0.283 206 T C 0.095 174.621 174.700 -0.290 0.000 0.988 206 T CA -0.159 61.819 62.100 -0.203 0.000 0.957 206 T CB 1.659 70.419 68.868 -0.179 0.000 0.930 206 T HN 0.674 nan 8.240 nan 0.000 0.443 207 E N 2.747 122.766 120.200 -0.301 0.000 2.283 207 E HA 0.340 4.691 4.350 0.002 0.000 0.278 207 E C -1.182 175.204 176.600 -0.356 0.000 1.027 207 E CA -0.440 55.823 56.400 -0.229 0.000 0.843 207 E CB 0.627 30.230 29.700 -0.161 0.000 1.062 207 E HN 0.557 nan 8.360 nan 0.000 0.401 208 Y N 2.388 122.717 120.300 0.049 0.000 2.562 208 Y HA 0.466 5.018 4.550 0.002 0.000 0.343 208 Y C -0.994 175.126 175.900 0.367 0.000 1.025 208 Y CA -0.811 57.392 58.100 0.172 0.000 1.082 208 Y CB 1.596 40.127 38.460 0.118 0.000 1.264 208 Y HN 0.490 nan 8.280 nan 0.000 0.478 209 Y N 1.051 121.555 120.300 0.340 0.000 2.513 209 Y HA 0.592 5.143 4.550 0.002 0.000 0.340 209 Y C -0.758 175.203 175.900 0.102 0.000 1.055 209 Y CA -0.750 57.449 58.100 0.165 0.000 1.020 209 Y CB 1.985 40.486 38.460 0.069 0.000 1.301 209 Y HN 0.619 nan 8.280 nan 0.000 0.453 210 S N 1.171 116.646 115.700 -0.375 0.000 2.596 210 S HA 0.469 4.940 4.470 0.002 0.000 0.270 210 S C -0.502 173.843 174.600 -0.425 0.000 1.155 210 S CA -0.138 57.889 58.200 -0.289 0.000 0.827 210 S CB 1.127 64.191 63.200 -0.227 0.000 1.130 210 S HN 0.954 nan 8.310 nan 0.000 0.467 211 S N -0.130 115.436 115.700 -0.223 0.000 2.582 211 S HA 0.551 5.022 4.470 0.002 0.000 0.234 211 S C 1.259 175.773 174.600 -0.143 0.000 0.961 211 S CA 0.273 58.358 58.200 -0.191 0.000 0.953 211 S CB -0.301 62.835 63.200 -0.107 0.000 0.800 211 S HN 2.409 nan 8.310 nan 0.000 0.471 212 G N 0.655 109.379 108.800 -0.127 0.000 2.168 212 G HA2 -0.141 3.820 3.960 0.002 0.000 0.197 212 G HA3 -0.141 3.820 3.960 0.002 0.000 0.197 212 G C 0.101 175.015 174.900 0.022 0.000 0.997 212 G CA 0.011 45.111 45.100 0.000 0.000 0.658 212 G HN 1.298 nan 8.290 nan 0.000 0.513 213 T N -3.078 111.371 114.554 -0.175 0.000 2.901 213 T HA 0.705 5.056 4.350 0.002 0.000 0.293 213 T C 0.750 174.898 174.700 -0.921 0.000 1.084 213 T CA 0.390 62.145 62.100 -0.576 0.000 1.008 213 T CB 2.495 71.165 68.868 -0.330 0.000 1.170 213 T HN 0.120 nan 8.240 nan 0.000 0.509 214 E N 0.639 120.086 120.200 -1.256 0.000 2.110 214 E HA -0.063 4.288 4.350 0.002 0.000 0.193 214 E C 2.173 178.612 176.600 -0.268 0.000 0.988 214 E CA 1.314 57.258 56.400 -0.760 0.000 0.804 214 E CB -0.540 28.836 29.700 -0.539 0.000 0.745 214 E HN 0.779 nan 8.360 nan 0.000 0.458 215 A N 0.462 123.139 122.820 -0.238 0.000 2.121 215 A HA -0.100 4.221 4.320 0.002 0.000 0.218 215 A C 2.136 179.681 177.584 -0.064 0.000 1.154 215 A CA 1.424 53.392 52.037 -0.115 0.000 0.679 215 A CB -0.361 18.576 19.000 -0.105 0.000 0.795 215 A HN 0.365 nan 8.150 nan 0.000 0.458 216 S N -1.457 114.198 115.700 -0.076 0.000 2.556 216 S HA 0.120 4.591 4.470 0.002 0.000 0.216 216 S C 0.419 175.052 174.600 0.056 0.000 0.970 216 S CA 0.150 58.339 58.200 -0.018 0.000 0.912 216 S CB -0.392 62.778 63.200 -0.049 0.000 0.790 216 S HN 0.235 nan 8.310 nan 0.000 0.504 217 T N 3.437 118.051 114.554 0.099 0.000 2.780 217 T HA 0.556 4.907 4.350 0.002 0.000 0.294 217 T C -0.090 174.744 174.700 0.222 0.000 0.949 217 T CA -0.381 61.860 62.100 0.236 0.000 1.074 217 T CB 1.263 70.352 68.868 0.367 0.000 0.910 217 T HN 0.440 nan 8.240 nan 0.000 0.501 218 V N 1.266 121.337 119.914 0.263 0.000 2.864 218 V HA 0.694 4.815 4.120 0.002 0.000 0.314 218 V C -0.389 175.841 176.094 0.226 0.000 1.073 218 V CA -1.352 61.070 62.300 0.203 0.000 0.956 218 V CB 1.904 33.807 31.823 0.134 0.000 1.023 218 V HN 0.752 nan 8.190 nan 0.000 0.435 219 K N 2.300 122.762 120.400 0.104 0.000 2.227 219 K HA 0.550 4.871 4.320 0.002 0.000 0.280 219 K C -0.711 175.795 176.600 -0.157 0.000 1.041 219 K CA -0.442 55.752 56.287 -0.155 0.000 0.905 219 K CB 0.847 33.277 32.500 -0.116 0.000 1.068 219 K HN 0.987 nan 8.250 nan 0.000 0.470 220 c N 2.983 121.442 118.600 -0.236 0.000 2.443 220 c HA 0.266 4.837 4.570 0.002 0.000 0.369 220 c C 0.263 174.265 174.090 -0.147 0.000 1.241 220 c CA -0.661 55.575 56.329 -0.156 0.000 2.413 220 c CB 0.547 42.965 42.510 -0.154 0.000 2.451 220 c HN 0.827 nan 8.230 nan 0.000 0.595 221 E N 0.539 120.681 120.200 -0.098 0.000 2.146 221 E HA 0.480 4.831 4.350 0.002 0.000 0.282 221 E C 0.676 177.242 176.600 -0.057 0.000 0.989 221 E CA 0.694 57.052 56.400 -0.071 0.000 0.799 221 E CB 0.386 30.058 29.700 -0.047 0.000 1.088 221 E HN 1.048 nan 8.360 nan 0.000 0.397 222 G N 3.516 112.288 108.800 -0.047 0.000 2.645 222 G HA2 -0.307 3.654 3.960 0.002 0.000 0.246 222 G HA3 -0.307 3.654 3.960 0.002 0.000 0.246 222 G C 0.482 175.369 174.900 -0.022 0.000 1.322 222 G CA 0.134 45.223 45.100 -0.019 0.000 0.898 222 G HN 0.577 nan 8.290 nan 0.000 0.573 223 Q N -0.162 119.650 119.800 0.021 0.000 2.302 223 Q HA 0.105 4.446 4.340 0.002 0.000 0.202 223 Q C 1.777 177.796 176.000 0.032 0.000 0.936 223 Q CA 1.045 56.875 55.803 0.045 0.000 0.886 223 Q CB 0.292 29.115 28.738 0.142 0.000 0.986 223 Q HN 0.499 nan 8.270 nan 0.000 0.487 224 R N 1.442 121.960 120.500 0.030 0.000 2.772 224 R HA 0.189 4.531 4.340 0.002 0.000 0.358 224 R C -0.628 175.663 176.300 -0.015 0.000 1.143 224 R CA -0.314 55.803 56.100 0.029 0.000 1.153 224 R CB 0.234 30.578 30.300 0.072 0.000 1.329 224 R HN 0.077 nan 8.270 nan 0.000 0.615 225 D N 1.526 121.894 120.400 -0.052 0.000 2.487 225 D HA -0.024 4.617 4.640 0.002 0.000 0.243 225 D C 0.666 176.909 176.300 -0.095 0.000 1.154 225 D CA 0.453 54.409 54.000 -0.073 0.000 0.876 225 D CB 1.081 41.821 40.800 -0.099 0.000 1.161 225 D HN 0.054 nan 8.370 nan 0.000 0.478 226 K N 1.358 121.716 120.400 -0.070 0.000 2.362 226 K HA -0.046 4.275 4.320 0.002 0.000 0.200 226 K C 1.894 178.429 176.600 -0.109 0.000 1.046 226 K CA 0.485 56.729 56.287 -0.072 0.000 0.952 226 K CB 0.204 32.681 32.500 -0.038 0.000 0.753 226 K HN 0.211 nan 8.250 nan 0.000 0.466 227 S N 0.215 115.840 115.700 -0.126 0.000 2.453 227 S HA -0.049 4.422 4.470 0.002 0.000 0.231 227 S C 1.201 175.599 174.600 -0.336 0.000 1.005 227 S CA 0.352 58.461 58.200 -0.151 0.000 0.949 227 S CB -0.092 63.050 63.200 -0.098 0.000 0.774 227 S HN 0.311 nan 8.310 nan 0.000 0.510 228 c N 0.549 118.876 118.600 -0.455 0.000 2.522 228 c HA 0.366 4.937 4.570 0.002 0.000 0.301 228 c C 2.646 176.260 174.090 -0.793 0.000 2.987 228 c CA -0.036 55.700 56.329 -0.988 0.000 1.903 228 c CB 0.116 42.286 42.510 -0.567 0.000 2.744 228 c HN 0.513 nan 8.230 nan 0.000 0.376 229 S N 1.646 117.042 115.700 -0.508 0.000 2.370 229 S HA -0.165 4.306 4.470 0.002 0.000 0.226 229 S C 1.814 176.388 174.600 -0.044 0.000 1.033 229 S CA 1.640 59.793 58.200 -0.078 0.000 1.011 229 S CB -1.022 62.241 63.200 0.106 0.000 0.852 229 S HN 0.905 nan 8.310 nan 0.000 0.457 230 A N 1.719 124.506 122.820 -0.055 0.000 1.978 230 A HA 0.177 4.498 4.320 0.002 0.000 0.220 230 A C 2.218 179.799 177.584 -0.005 0.000 1.170 230 A CA 1.514 53.553 52.037 0.003 0.000 0.636 230 A CB -1.391 17.616 19.000 0.011 0.000 0.810 230 A HN 0.711 nan 8.150 nan 0.000 0.448 231 G N -0.089 108.680 108.800 -0.052 0.000 3.042 231 G HA2 0.015 3.976 3.960 0.002 0.000 0.212 231 G HA3 0.015 3.976 3.960 0.002 0.000 0.212 231 G C 0.865 175.759 174.900 -0.011 0.000 1.166 231 G CA 0.691 45.772 45.100 -0.033 0.000 0.767 231 G HN 0.711 nan 8.290 nan 0.000 0.546 232 N N 0.219 118.924 118.700 0.008 0.000 2.461 232 N HA 0.141 4.882 4.740 0.002 0.000 0.188 232 N C 1.620 177.166 175.510 0.060 0.000 1.134 232 N CA 0.638 53.719 53.050 0.052 0.000 0.878 232 N CB -0.243 38.319 38.487 0.126 0.000 0.972 232 N HN 0.315 nan 8.380 nan 0.000 0.456 233 G N -0.638 108.194 108.800 0.053 0.000 2.155 233 G HA2 -0.258 3.703 3.960 0.002 0.000 0.257 233 G HA3 -0.258 3.703 3.960 0.002 0.000 0.257 233 G C -0.163 174.778 174.900 0.070 0.000 0.983 233 G CA 0.699 45.831 45.100 0.054 0.000 0.676 233 G HN 0.284 nan 8.290 nan 0.000 0.528 234 M N -0.935 118.714 119.600 0.082 0.000 2.537 234 M HA 0.699 5.180 4.480 0.002 0.000 0.324 234 M C -0.496 175.872 176.300 0.113 0.000 1.187 234 M CA -1.315 54.035 55.300 0.083 0.000 0.993 234 M CB 1.592 34.231 32.600 0.064 0.000 1.666 234 M HN 0.169 nan 8.290 nan 0.000 0.461 235 Y N 0.587 120.873 120.300 -0.023 0.000 2.421 235 Y HA 0.580 5.131 4.550 0.001 0.000 0.339 235 Y C 0.216 176.060 175.900 -0.093 0.000 0.996 235 Y CA 0.341 58.407 58.100 -0.058 0.000 1.046 235 Y CB 1.290 39.711 38.460 -0.065 0.000 1.226 235 Y HN 1.058 nan 8.280 nan 0.000 0.445 236 A N 1.860 124.237 122.820 -0.738 0.000 5.949 236 A HA -0.237 4.084 4.320 0.002 0.000 0.275 236 A C -1.020 176.380 177.584 -0.306 0.000 2.055 236 A CA 0.420 52.126 52.037 -0.551 0.000 0.713 236 A CB -2.008 16.738 19.000 -0.425 0.000 1.146 236 A HN 1.081 nan 8.150 nan 0.000 0.370 237 V N 2.146 121.907 119.914 -0.255 0.000 2.381 237 V HA 0.485 4.606 4.120 0.002 0.000 0.257 237 V C 0.945 177.020 176.094 -0.033 0.000 1.057 237 V CA 0.816 63.017 62.300 -0.165 0.000 1.013 237 V CB -0.608 31.157 31.823 -0.096 0.000 1.069 237 V HN 1.528 nan 8.190 nan 0.000 0.484 238 T N 3.057 117.621 114.554 0.016 0.000 2.858 238 T HA 0.528 4.879 4.350 0.002 0.000 0.285 238 T C -2.138 172.615 174.700 0.088 0.000 1.052 238 T CA -2.037 60.090 62.100 0.046 0.000 1.009 238 T CB 2.047 70.936 68.868 0.034 0.000 1.241 238 T HN 0.222 nan 8.240 nan 0.000 0.542 239 P HA 0.088 nan 4.420 nan 0.000 0.218 239 P C 1.641 178.980 177.300 0.065 0.000 1.149 239 P CA 1.051 64.186 63.100 0.059 0.000 0.817 239 P CB -0.399 31.322 31.700 0.035 0.000 0.785 240 G N -1.541 107.300 108.800 0.067 0.000 2.679 240 G HA2 -0.234 3.727 3.960 0.002 0.000 0.212 240 G HA3 -0.234 3.727 3.960 0.002 0.000 0.212 240 G C 1.368 176.331 174.900 0.106 0.000 1.137 240 G CA 0.311 45.441 45.100 0.051 0.000 0.787 240 G HN 0.315 nan 8.290 nan 0.000 0.534 241 H N 1.275 120.383 119.070 0.064 0.000 2.491 241 H HA -0.039 4.518 4.556 0.002 0.000 0.290 241 H C 2.127 177.577 175.328 0.204 0.000 1.050 241 H CA 1.100 57.225 56.048 0.128 0.000 1.309 241 H CB 0.069 29.906 29.762 0.126 0.000 1.392 241 H HN 0.435 nan 8.280 nan 0.000 0.554 242 I N -1.783 118.804 120.570 0.029 0.000 3.735 242 I HA 0.423 4.594 4.170 0.002 0.000 0.310 242 I C 0.649 176.668 176.117 -0.164 0.000 1.270 242 I CA -0.008 61.239 61.300 -0.089 0.000 1.207 242 I CB -0.490 37.478 38.000 -0.053 0.000 1.013 242 I HN 0.220 nan 8.210 nan 0.000 0.452 243 A N -0.610 122.149 122.820 -0.102 0.000 2.566 243 A HA 0.879 5.200 4.320 0.002 0.000 0.292 243 A C -0.645 176.900 177.584 -0.065 0.000 1.112 243 A CA -0.475 51.492 52.037 -0.117 0.000 0.707 243 A CB 1.490 20.442 19.000 -0.081 0.000 1.302 243 A HN 0.080 nan 8.150 nan 0.000 0.409 244 S N -0.576 115.088 115.700 -0.060 0.000 2.543 244 S HA 0.553 5.024 4.470 0.002 0.000 0.271 244 S C -0.968 173.644 174.600 0.021 0.000 1.148 244 S CA -0.424 57.770 58.200 -0.009 0.000 0.914 244 S CB 0.055 63.367 63.200 0.187 0.000 1.096 244 S HN 1.490 nan 8.310 nan 0.000 0.471 245 F N 2.675 122.618 119.950 -0.012 0.000 2.907 245 F HA -0.197 4.331 4.527 0.002 0.000 0.244 245 F C 1.583 177.494 175.800 0.183 0.000 1.007 245 F CA 1.518 59.533 58.000 0.025 0.000 0.872 245 F CB -1.460 37.388 39.000 -0.253 0.000 0.767 245 F HN 1.197 nan 8.300 nan 0.000 0.837 246 G N -1.636 107.275 108.800 0.184 0.000 2.179 246 G HA2 -0.197 3.765 3.960 0.002 0.000 0.260 246 G HA3 -0.197 3.765 3.960 0.002 0.000 0.260 246 G C -0.117 174.882 174.900 0.164 0.000 0.977 246 G CA -0.072 45.170 45.100 0.238 0.000 0.641 246 G HN 0.772 nan 8.290 nan 0.000 0.533 247 V N 1.482 121.433 119.914 0.062 0.000 2.357 247 V HA 0.548 4.669 4.120 0.002 0.000 0.284 247 V C 0.675 176.724 176.094 -0.076 0.000 1.018 247 V CA -0.863 61.416 62.300 -0.035 0.000 0.841 247 V CB 1.795 33.529 31.823 -0.149 0.000 0.991 247 V HN 0.234 nan 8.190 nan 0.000 0.437 248 V N 6.323 126.196 119.914 -0.068 0.000 2.470 248 V HA 0.206 4.327 4.120 0.002 0.000 0.276 248 V C 0.685 176.692 176.094 -0.144 0.000 1.040 248 V CA -0.376 61.862 62.300 -0.103 0.000 1.008 248 V CB 1.053 32.835 31.823 -0.069 0.000 0.990 248 V HN 0.731 nan 8.190 nan 0.000 0.477 249 M N 5.658 125.112 119.600 -0.243 0.000 2.251 249 M HA 0.176 4.658 4.480 0.002 0.000 0.343 249 M C 0.990 177.160 176.300 -0.218 0.000 1.245 249 M CA 0.641 55.762 55.300 -0.297 0.000 1.061 249 M CB -0.248 31.979 32.600 -0.621 0.000 1.723 249 M HN 0.684 nan 8.290 nan 0.000 0.449 250 L N 0.541 121.699 121.223 -0.108 0.000 4.800 250 L HA -0.298 4.043 4.340 0.002 0.000 0.400 250 L C 1.428 178.288 176.870 -0.017 0.000 0.857 250 L CA 1.182 55.998 54.840 -0.040 0.000 1.908 250 L CB -1.770 40.247 42.059 -0.071 0.000 1.598 250 L HN 0.916 nan 8.230 nan 0.000 0.593 251 T N -3.774 110.764 114.554 -0.026 0.000 3.044 251 T HA 0.381 4.733 4.350 0.002 0.000 0.250 251 T C 1.498 176.213 174.700 0.025 0.000 1.081 251 T CA 0.616 62.712 62.100 -0.005 0.000 1.040 251 T CB 0.430 69.289 68.868 -0.015 0.000 0.962 251 T HN 0.375 nan 8.240 nan 0.000 0.506 252 A N 1.333 124.180 122.820 0.045 0.000 2.066 252 A HA 0.532 4.853 4.320 0.002 0.000 0.218 252 A C 1.846 179.551 177.584 0.202 0.000 1.157 252 A CA 0.998 53.103 52.037 0.114 0.000 0.670 252 A CB -1.330 17.721 19.000 0.084 0.000 0.804 252 A HN 1.346 nan 8.150 nan 0.000 0.453 253 G N -2.170 106.686 108.800 0.094 0.000 2.539 253 G HA2 -0.269 3.692 3.960 0.002 0.000 0.256 253 G HA3 -0.269 3.692 3.960 0.002 0.000 0.256 253 G C 0.561 175.338 174.900 -0.205 0.000 1.233 253 G CA 0.043 45.119 45.100 -0.041 0.000 0.936 253 G HN 0.867 nan 8.290 nan 0.000 0.571 254 c N 0.523 118.728 118.600 -0.658 0.000 3.642 254 c HA 0.626 5.198 4.570 0.002 0.000 0.305 254 c C 1.893 174.978 174.090 -1.675 0.000 1.492 254 c CA 0.856 56.482 56.329 -1.171 0.000 1.809 254 c CB -0.230 41.425 42.510 -1.425 0.000 2.639 254 c HN 2.695 nan 8.230 nan 0.000 0.672 255 G N 0.754 108.744 108.800 -1.351 0.000 2.176 255 G HA2 -0.336 3.625 3.960 0.002 0.000 0.252 255 G HA3 -0.336 3.625 3.960 0.002 0.000 0.252 255 G C 0.249 174.925 174.900 -0.374 0.000 1.024 255 G CA 0.655 45.250 45.100 -0.841 0.000 0.755 255 G HN 0.466 nan 8.290 nan 0.000 0.507 256 Y N -0.490 119.644 120.300 -0.276 0.000 2.224 256 Y HA 0.157 4.708 4.550 0.002 0.000 0.289 256 Y C 2.333 178.171 175.900 -0.104 0.000 1.146 256 Y CA 1.103 59.099 58.100 -0.173 0.000 1.182 256 Y CB -0.369 38.007 38.460 -0.140 0.000 0.983 256 Y HN 0.429 nan 8.280 nan 0.000 0.524 257 L N 0.000 121.268 121.223 0.075 0.000 2.949 257 L HA 0.000 4.341 4.340 0.002 0.000 0.249 257 L CA 0.000 54.869 54.840 0.048 0.000 0.813 257 L CB 0.000 42.085 42.059 0.043 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502