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 3dtv_1_A DATA FIRST_RESID 7 DATA SEQUENCE PTIGMIVPPA AGLVPADGAR LYPDLPFIAS GLGXXXXXXE GYDAVIESVV DATA SEQUENCE DHARRLQKQG AAVVSLMGTS LSFYRGAAFN AALTVAMREA TGLPCTTMST DATA SEQUENCE AVLNGLRALG VRRVALATAY IDDVNERLAA FLAEESLVPT GCRSLXXXXX DATA SEQUENCE XXXXXXDTAT LVDLCVRAFE AAPDSDGILL SCGGLLTLDA IPEVERRLGV DATA SEQUENCE PVVSSSPAGF WDAVRLAGGG AKARPGYGRL FDES 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.212 177.300 -0.146 0.000 1.155 7 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 7 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 8 T N 2.266 116.748 114.554 -0.120 0.000 2.916 8 T HA 0.409 4.759 4.350 -0.000 0.000 0.303 8 T C 0.512 175.139 174.700 -0.122 0.000 1.025 8 T CA 0.234 62.253 62.100 -0.134 0.000 1.142 8 T CB 0.136 68.960 68.868 -0.073 0.000 0.947 8 T HN 0.226 nan 8.240 nan 0.000 0.544 9 I N 2.497 122.978 120.570 -0.147 0.000 2.362 9 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 9 I C 0.910 177.065 176.117 0.063 0.000 0.994 9 I CA -0.646 60.625 61.300 -0.049 0.000 1.158 9 I CB 1.516 39.489 38.000 -0.046 0.000 1.315 9 I HN 0.670 nan 8.210 nan 0.000 0.451 10 G N 6.970 115.792 108.800 0.036 0.000 2.356 10 G HA2 0.700 4.660 3.960 -0.000 0.000 0.298 10 G HA3 0.700 4.660 3.960 -0.000 0.000 0.298 10 G C -0.623 174.296 174.900 0.032 0.000 1.145 10 G CA -0.544 44.584 45.100 0.046 0.000 0.850 10 G HN 0.471 nan 8.290 nan 0.000 0.487 11 M N 2.253 121.870 119.600 0.030 0.000 2.259 11 M HA 0.351 4.831 4.480 -0.000 0.000 0.304 11 M C -0.580 175.714 176.300 -0.009 0.000 1.019 11 M CA -0.446 54.841 55.300 -0.022 0.000 0.922 11 M CB 2.584 35.136 32.600 -0.080 0.000 1.600 11 M HN 0.284 nan 8.290 nan 0.000 0.433 12 I N 3.352 123.911 120.570 -0.019 0.000 2.396 12 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 12 I C -0.397 175.685 176.117 -0.058 0.000 1.056 12 I CA -0.559 60.724 61.300 -0.028 0.000 1.365 12 I CB 0.727 38.714 38.000 -0.022 0.000 1.407 12 I HN 0.341 nan 8.210 nan 0.000 0.509 13 V N 8.790 128.663 119.914 -0.068 0.000 2.715 13 V HA 0.286 4.406 4.120 -0.000 0.000 0.310 13 V C -1.602 174.442 176.094 -0.084 0.000 1.054 13 V CA -1.449 60.815 62.300 -0.060 0.000 0.928 13 V CB 2.337 34.141 31.823 -0.032 0.000 1.007 13 V HN 0.515 nan 8.190 nan 0.000 0.437 14 P HA 0.006 nan 4.420 nan 0.000 0.214 14 P C -2.190 175.066 177.300 -0.073 0.000 1.162 14 P CA 0.711 63.763 63.100 -0.080 0.000 0.879 14 P CB -0.891 30.774 31.700 -0.059 0.000 0.786 15 P HA -0.048 nan 4.420 nan 0.000 0.266 15 P C 0.735 178.013 177.300 -0.037 0.000 1.193 15 P CA 0.708 63.788 63.100 -0.033 0.000 0.770 15 P CB 0.194 31.885 31.700 -0.014 0.000 0.836 16 A N 3.482 126.286 122.820 -0.027 0.000 2.024 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 16 A C 2.091 179.678 177.584 0.004 0.000 1.164 16 A CA 2.144 54.173 52.037 -0.013 0.000 0.643 16 A CB -1.507 17.491 19.000 -0.004 0.000 0.806 16 A HN 0.572 nan 8.150 nan 0.000 0.451 17 A N -1.226 121.596 122.820 0.004 0.000 1.969 17 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 17 A C 1.924 179.520 177.584 0.020 0.000 1.169 17 A CA 1.389 53.434 52.037 0.013 0.000 0.635 17 A CB -1.175 17.832 19.000 0.011 0.000 0.810 17 A HN 2.029 nan 8.150 nan 0.000 0.445 18 G N -0.812 107.996 108.800 0.013 0.000 2.351 18 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.297 18 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.297 18 G C -0.305 174.615 174.900 0.033 0.000 1.054 18 G CA 0.213 45.327 45.100 0.023 0.000 1.123 18 G HN 0.302 nan 8.290 nan 0.000 0.512 19 L N 0.163 121.403 121.223 0.029 0.000 2.322 19 L HA 0.472 4.811 4.340 -0.000 0.000 0.279 19 L C 1.217 178.117 176.870 0.049 0.000 1.036 19 L CA -0.901 53.962 54.840 0.039 0.000 0.807 19 L CB 1.594 43.672 42.059 0.032 0.000 1.226 19 L HN 0.055 nan 8.230 nan 0.000 0.433 20 V N 4.530 124.485 119.914 0.069 0.000 2.509 20 V HA 0.019 4.138 4.120 -0.000 0.000 0.297 20 V C -1.700 174.448 176.094 0.090 0.000 1.014 20 V CA -0.904 61.447 62.300 0.085 0.000 1.127 20 V CB 0.003 31.896 31.823 0.118 0.000 0.925 20 V HN 0.676 nan 8.190 nan 0.000 0.480 21 P HA 0.027 nan 4.420 nan 0.000 0.266 21 P C 0.705 178.046 177.300 0.069 0.000 1.193 21 P CA 0.341 63.533 63.100 0.152 0.000 0.770 21 P CB 0.591 32.460 31.700 0.283 0.000 0.836 22 A N 2.801 125.619 122.820 -0.004 0.000 2.024 22 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 22 A C 1.659 179.117 177.584 -0.209 0.000 1.164 22 A CA 1.782 53.772 52.037 -0.079 0.000 0.643 22 A CB -1.017 17.951 19.000 -0.053 0.000 0.806 22 A HN 0.497 nan 8.150 nan 0.000 0.451 23 D N -0.098 120.130 120.400 -0.287 0.000 2.182 23 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 23 D C 2.007 177.755 176.300 -0.921 0.000 0.986 23 D CA 1.331 55.008 54.000 -0.538 0.000 0.847 23 D CB -0.675 39.858 40.800 -0.446 0.000 0.942 23 D HN 0.455 nan 8.370 nan 0.000 0.467 24 G N 0.745 108.818 108.800 -1.212 0.000 2.418 24 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 24 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 24 G C 1.696 176.355 174.900 -0.401 0.000 1.158 24 G CA 1.092 45.520 45.100 -1.120 0.000 0.771 24 G HN 0.405 nan 8.290 nan 0.000 0.545 25 A N 0.311 122.972 122.820 -0.266 0.000 1.969 25 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 25 A C 2.484 179.978 177.584 -0.151 0.000 1.169 25 A CA 1.227 53.195 52.037 -0.114 0.000 0.635 25 A CB -0.209 18.750 19.000 -0.069 0.000 0.810 25 A HN 0.287 nan 8.150 nan 0.000 0.445 26 R N -0.666 119.668 120.500 -0.277 0.000 2.062 26 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 26 R C 2.013 178.035 176.300 -0.463 0.000 1.125 26 R CA 1.171 57.075 56.100 -0.328 0.000 0.966 26 R CB -0.590 29.438 30.300 -0.453 0.000 0.861 26 R HN 0.522 nan 8.270 nan 0.000 0.433 27 L N -1.020 119.807 121.223 -0.660 0.000 2.095 27 L HA -0.041 4.299 4.340 -0.000 0.000 0.204 27 L C 0.451 176.893 176.870 -0.714 0.000 1.080 27 L CA 1.078 55.391 54.840 -0.878 0.000 0.759 27 L CB -0.020 41.402 42.059 -1.063 0.000 0.914 27 L HN 0.104 nan 8.230 nan 0.000 0.439 28 Y N -0.699 119.543 120.300 -0.096 0.000 2.584 28 Y HA 0.259 4.809 4.550 -0.000 0.000 0.358 28 Y C -1.738 174.251 175.900 0.148 0.000 1.028 28 Y CA -1.729 56.439 58.100 0.114 0.000 1.148 28 Y CB 0.381 39.058 38.460 0.362 0.000 1.126 28 Y HN -0.049 nan 8.280 nan 0.000 0.658 29 P HA -0.083 nan 4.420 nan 0.000 0.225 29 P C 0.487 177.866 177.300 0.133 0.000 1.156 29 P CA 1.315 64.487 63.100 0.119 0.000 0.787 29 P CB 0.589 32.319 31.700 0.049 0.000 0.802 30 D N -0.516 119.966 120.400 0.136 0.000 2.349 30 D HA 0.103 4.743 4.640 -0.000 0.000 0.215 30 D C 0.806 177.139 176.300 0.056 0.000 1.016 30 D CA 0.376 54.429 54.000 0.087 0.000 0.870 30 D CB 0.396 41.240 40.800 0.073 0.000 0.917 30 D HN 0.260 nan 8.370 nan 0.000 0.524 31 L N 2.221 123.487 121.223 0.072 0.000 2.322 31 L HA 0.357 4.696 4.340 -0.000 0.000 0.279 31 L C -2.234 174.476 176.870 -0.266 0.000 1.036 31 L CA -1.892 52.860 54.840 -0.147 0.000 0.807 31 L CB 1.295 43.170 42.059 -0.308 0.000 1.226 31 L HN -0.280 nan 8.230 nan 0.000 0.433 32 P HA 0.346 nan 4.420 nan 0.000 0.287 32 P C -1.272 175.778 177.300 -0.416 0.000 1.307 32 P CA -0.025 62.938 63.100 -0.228 0.000 0.777 32 P CB 0.435 32.053 31.700 -0.137 0.000 0.883 33 F N 3.433 123.418 119.950 0.059 0.000 2.546 33 F HA 0.577 5.103 4.527 -0.000 0.000 0.320 33 F C 0.783 176.611 175.800 0.047 0.000 1.076 33 F CA -1.013 57.024 58.000 0.061 0.000 0.928 33 F CB 1.893 40.970 39.000 0.129 0.000 1.189 33 F HN 0.214 nan 8.300 nan 0.000 0.465 34 I N 0.230 120.934 120.570 0.223 0.000 2.828 34 I HA 0.999 5.169 4.170 -0.000 0.000 0.302 34 I C -1.204 174.984 176.117 0.119 0.000 1.101 34 I CA -1.048 60.338 61.300 0.143 0.000 1.031 34 I CB 2.146 40.195 38.000 0.082 0.000 1.231 34 I HN 0.603 nan 8.210 nan 0.000 0.427 35 A N 2.657 125.532 122.820 0.091 0.000 2.454 35 A HA 0.825 5.145 4.320 -0.000 0.000 0.302 35 A C -0.882 176.742 177.584 0.067 0.000 1.079 35 A CA -0.647 51.430 52.037 0.066 0.000 0.731 35 A CB 1.914 20.946 19.000 0.054 0.000 1.299 35 A HN 0.736 nan 8.150 nan 0.000 0.413 36 S N 0.379 116.121 115.700 0.070 0.000 2.647 36 S HA 0.630 5.100 4.470 -0.000 0.000 0.300 36 S C -0.020 174.620 174.600 0.066 0.000 1.129 36 S CA 0.101 58.374 58.200 0.123 0.000 1.029 36 S CB 0.935 64.260 63.200 0.208 0.000 1.007 36 S HN 1.593 nan 8.310 nan 0.000 0.484 37 G N 4.074 112.904 108.800 0.050 0.000 2.325 37 G HA2 0.446 4.406 3.960 -0.000 0.000 0.298 37 G HA3 0.446 4.406 3.960 -0.000 0.000 0.298 37 G C 0.770 175.534 174.900 -0.227 0.000 1.134 37 G CA -0.574 44.490 45.100 -0.060 0.000 0.876 37 G HN 0.796 nan 8.290 nan 0.000 0.452 38 L N 2.506 123.518 121.223 -0.352 0.000 2.056 38 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 38 L C 2.037 178.775 176.870 -0.219 0.000 1.078 38 L CA 1.271 55.823 54.840 -0.479 0.000 0.749 38 L CB -0.722 41.152 42.059 -0.308 0.000 0.901 38 L HN 0.904 nan 8.230 nan 0.000 0.433 47 G N 3.624 112.312 108.800 -0.186 0.000 3.313 47 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.563 47 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.563 47 G C -0.031 174.759 174.900 -0.184 0.000 1.037 47 G CA 0.225 45.195 45.100 -0.216 0.000 0.848 47 G HN 0.686 nan 8.290 nan 0.000 0.416 48 Y N 0.128 120.383 120.300 -0.074 0.000 2.200 48 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 48 Y C 2.074 178.015 175.900 0.068 0.000 1.137 48 Y CA 1.482 59.550 58.100 -0.054 0.000 1.163 48 Y CB -0.210 38.172 38.460 -0.130 0.000 0.988 48 Y HN 0.398 nan 8.280 nan 0.000 0.518 49 D N 1.327 121.715 120.400 -0.020 0.000 2.123 49 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 49 D C 2.303 178.635 176.300 0.054 0.000 0.992 49 D CA 1.775 55.824 54.000 0.083 0.000 0.833 49 D CB -0.340 40.433 40.800 -0.046 0.000 0.954 49 D HN 0.560 nan 8.370 nan 0.000 0.455 50 A N 0.554 123.365 122.820 -0.016 0.000 1.929 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 50 A C 2.557 180.159 177.584 0.030 0.000 1.176 50 A CA 0.786 52.819 52.037 -0.006 0.000 0.628 50 A CB -0.575 18.396 19.000 -0.048 0.000 0.816 50 A HN 0.122 nan 8.150 nan 0.000 0.444 51 V N 0.311 120.255 119.914 0.051 0.000 2.295 51 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 51 V C 2.434 178.610 176.094 0.136 0.000 1.049 51 V CA 2.120 64.471 62.300 0.085 0.000 1.024 51 V CB -0.654 31.244 31.823 0.124 0.000 0.648 51 V HN 0.579 nan 8.190 nan 0.000 0.447 52 I N -0.075 120.615 120.570 0.201 0.000 2.163 52 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 52 I C 2.648 178.819 176.117 0.090 0.000 1.085 52 I CA 2.114 63.508 61.300 0.156 0.000 1.347 52 I CB -0.441 37.672 38.000 0.187 0.000 1.044 52 I HN 0.427 nan 8.210 nan 0.000 0.408 53 E N 0.902 121.154 120.200 0.086 0.000 2.077 53 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 53 E C 2.234 178.880 176.600 0.077 0.000 0.989 53 E CA 1.769 58.208 56.400 0.065 0.000 0.800 53 E CB 0.085 29.817 29.700 0.052 0.000 0.746 53 E HN 0.417 nan 8.360 nan 0.000 0.452 54 S N 0.227 115.982 115.700 0.092 0.000 2.368 54 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 54 S C 2.100 176.822 174.600 0.203 0.000 1.029 54 S CA 1.054 59.353 58.200 0.166 0.000 0.988 54 S CB -0.154 63.105 63.200 0.097 0.000 0.838 54 S HN 0.140 nan 8.310 nan 0.000 0.462 55 V N 1.618 121.592 119.914 0.100 0.000 2.261 55 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 55 V C 2.360 178.502 176.094 0.079 0.000 1.047 55 V CA 1.494 63.838 62.300 0.074 0.000 1.015 55 V CB -0.754 31.091 31.823 0.036 0.000 0.642 55 V HN 0.334 nan 8.190 nan 0.000 0.446 56 V N 0.536 120.483 119.914 0.055 0.000 2.287 56 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 56 V C 2.413 178.528 176.094 0.035 0.000 1.053 56 V CA 2.415 64.735 62.300 0.033 0.000 1.027 56 V CB -0.740 31.094 31.823 0.019 0.000 0.646 56 V HN 0.673 nan 8.190 nan 0.000 0.447 57 D N -0.524 119.903 120.400 0.045 0.000 2.106 57 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 57 D C 2.093 178.351 176.300 -0.070 0.000 0.997 57 D CA 1.825 55.815 54.000 -0.017 0.000 0.834 57 D CB -0.283 40.508 40.800 -0.015 0.000 0.956 57 D HN 0.593 nan 8.370 nan 0.000 0.448 58 H N -0.599 118.468 119.070 -0.004 0.000 2.462 58 H HA 0.094 4.650 4.556 -0.000 0.000 0.292 58 H C 1.959 177.283 175.328 -0.007 0.000 1.049 58 H CA 0.998 57.044 56.048 -0.005 0.000 1.334 58 H CB 0.040 29.799 29.762 -0.005 0.000 1.404 58 H HN 0.233 nan 8.280 nan 0.000 0.544 59 A N 1.562 124.438 122.820 0.092 0.000 1.902 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 59 A C 2.455 180.047 177.584 0.012 0.000 1.181 59 A CA 1.120 53.181 52.037 0.040 0.000 0.623 59 A CB -0.362 18.651 19.000 0.023 0.000 0.818 59 A HN 0.301 nan 8.150 nan 0.000 0.443 60 R N -0.766 119.732 120.500 -0.003 0.000 2.096 60 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 60 R C 2.446 178.729 176.300 -0.027 0.000 1.127 60 R CA 1.386 57.475 56.100 -0.019 0.000 0.968 60 R CB -0.299 29.984 30.300 -0.029 0.000 0.861 60 R HN 0.511 nan 8.270 nan 0.000 0.440 61 R N 0.560 121.033 120.500 -0.044 0.000 2.081 61 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 61 R C 2.358 178.650 176.300 -0.012 0.000 1.131 61 R CA 1.280 57.351 56.100 -0.048 0.000 0.960 61 R CB -0.393 29.853 30.300 -0.091 0.000 0.856 61 R HN 0.202 nan 8.270 nan 0.000 0.436 62 L N 0.570 121.798 121.223 0.008 0.000 2.093 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 62 L C 2.892 179.764 176.870 0.003 0.000 1.085 62 L CA 0.967 55.817 54.840 0.016 0.000 0.755 62 L CB -0.545 41.530 42.059 0.028 0.000 0.904 62 L HN 0.244 nan 8.230 nan 0.000 0.435 63 Q N 1.210 121.008 119.800 -0.003 0.000 2.077 63 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 63 Q C 2.153 178.147 176.000 -0.010 0.000 0.989 63 Q CA 2.028 57.826 55.803 -0.009 0.000 0.853 63 Q CB -0.039 28.692 28.738 -0.011 0.000 0.907 63 Q HN 0.241 nan 8.270 nan 0.000 0.418 64 K N 0.490 120.883 120.400 -0.012 0.000 2.147 64 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 64 K C 1.901 178.496 176.600 -0.009 0.000 1.049 64 K CA 1.473 57.753 56.287 -0.013 0.000 0.936 64 K CB -0.018 32.471 32.500 -0.018 0.000 0.722 64 K HN 0.313 nan 8.250 nan 0.000 0.446 65 Q N -1.354 118.443 119.800 -0.005 0.000 2.444 65 Q HA 0.126 4.466 4.340 -0.000 0.000 0.206 65 Q C 0.500 176.498 176.000 -0.002 0.000 0.948 65 Q CA 0.582 56.385 55.803 -0.000 0.000 0.946 65 Q CB 0.521 29.264 28.738 0.009 0.000 1.027 65 Q HN 0.534 nan 8.270 nan 0.000 0.513 66 G N 0.430 109.226 108.800 -0.007 0.000 2.144 66 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 66 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 66 G C 0.181 175.071 174.900 -0.017 0.000 0.988 66 G CA -0.217 44.875 45.100 -0.013 0.000 0.659 66 G HN 0.495 nan 8.290 nan 0.000 0.522 67 A N 0.051 122.863 122.820 -0.013 0.000 2.540 67 A HA 0.693 5.013 4.320 -0.000 0.000 0.239 67 A C 1.629 179.197 177.584 -0.027 0.000 1.061 67 A CA 1.222 53.248 52.037 -0.018 0.000 0.758 67 A CB 0.515 19.511 19.000 -0.006 0.000 0.991 67 A HN 1.797 nan 8.150 nan 0.000 0.502 68 A N 2.285 125.081 122.820 -0.039 0.000 2.030 68 A HA 0.413 4.733 4.320 -0.000 0.000 0.215 68 A C 0.977 178.537 177.584 -0.039 0.000 1.164 68 A CA 1.468 53.480 52.037 -0.041 0.000 0.697 68 A CB -0.513 18.454 19.000 -0.054 0.000 0.827 68 A HN 2.036 nan 8.150 nan 0.000 0.457 69 V N -4.351 115.539 119.914 -0.040 0.000 3.181 69 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 69 V C -1.133 174.947 176.094 -0.024 0.000 1.214 69 V CA -0.910 61.369 62.300 -0.035 0.000 1.053 69 V CB 1.754 33.549 31.823 -0.046 0.000 1.069 69 V HN 0.011 nan 8.190 nan 0.000 0.441 70 V N 1.484 121.385 119.914 -0.021 0.000 2.577 70 V HA 0.686 4.806 4.120 -0.000 0.000 0.303 70 V C -0.198 175.884 176.094 -0.020 0.000 1.042 70 V CA -0.048 62.244 62.300 -0.013 0.000 0.872 70 V CB 1.714 33.533 31.823 -0.006 0.000 0.998 70 V HN 1.152 nan 8.190 nan 0.000 0.423 71 S N 4.375 120.058 115.700 -0.028 0.000 2.454 71 S HA 0.610 5.080 4.470 -0.000 0.000 0.306 71 S C -0.727 173.850 174.600 -0.038 0.000 1.100 71 S CA -0.567 57.611 58.200 -0.038 0.000 1.087 71 S CB 1.156 64.317 63.200 -0.066 0.000 1.019 71 S HN 0.657 nan 8.310 nan 0.000 0.480 72 L N 6.422 127.628 121.223 -0.027 0.000 2.433 72 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 72 L C 0.056 176.904 176.870 -0.036 0.000 1.120 72 L CA 0.584 55.406 54.840 -0.029 0.000 0.879 72 L CB 0.110 42.159 42.059 -0.018 0.000 1.232 72 L HN 0.695 nan 8.230 nan 0.000 0.454 73 M N 5.306 124.874 119.600 -0.053 0.000 3.443 73 M HA 0.396 4.876 4.480 -0.000 0.000 0.228 73 M C 0.371 176.651 176.300 -0.033 0.000 1.227 73 M CA -0.029 55.235 55.300 -0.059 0.000 1.321 73 M CB -0.249 32.285 32.600 -0.110 0.000 1.134 73 M HN 0.673 nan 8.290 nan 0.000 0.567 74 G N -0.125 108.657 108.800 -0.029 0.000 2.732 74 G HA2 0.467 4.427 3.960 -0.000 0.000 0.295 74 G HA3 0.467 4.427 3.960 -0.000 0.000 0.295 74 G C 0.429 175.302 174.900 -0.045 0.000 1.456 74 G CA -0.369 44.711 45.100 -0.034 0.000 1.050 74 G HN 0.354 nan 8.290 nan 0.000 0.525 75 T N 1.186 115.743 114.554 0.006 0.000 2.770 75 T HA -0.111 4.239 4.350 -0.000 0.000 0.258 75 T C 2.639 177.138 174.700 -0.335 0.000 1.039 75 T CA 1.535 63.669 62.100 0.057 0.000 1.143 75 T CB -0.302 68.757 68.868 0.318 0.000 0.866 75 T HN 0.500 nan 8.240 nan 0.000 0.428 76 S N 1.037 116.371 115.700 -0.611 0.000 2.365 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 76 S C 2.006 176.118 174.600 -0.814 0.000 1.039 76 S CA 0.861 58.290 58.200 -1.286 0.000 1.033 76 S CB -0.595 62.136 63.200 -0.780 0.000 0.887 76 S HN 0.183 nan 8.310 nan 0.000 0.447 77 L N 1.814 122.783 121.223 -0.423 0.000 2.189 77 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 77 L C 2.456 179.257 176.870 -0.115 0.000 1.097 77 L CA 2.261 56.960 54.840 -0.235 0.000 0.764 77 L CB -1.243 40.734 42.059 -0.136 0.000 0.900 77 L HN 0.626 nan 8.230 nan 0.000 0.436 78 S N -2.533 113.070 115.700 -0.161 0.000 2.523 78 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 78 S C 1.255 175.847 174.600 -0.014 0.000 0.996 78 S CA -0.039 58.157 58.200 -0.007 0.000 0.921 78 S CB -0.235 62.962 63.200 -0.005 0.000 0.829 78 S HN 0.388 nan 8.310 nan 0.000 0.495 79 F N -0.815 119.040 119.950 -0.158 0.000 2.746 79 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 79 F C 1.488 177.270 175.800 -0.030 0.000 1.095 79 F CA -1.325 56.486 58.000 -0.315 0.000 1.224 79 F CB -0.606 37.930 39.000 -0.774 0.000 1.060 79 F HN 0.086 nan 8.300 nan 0.000 0.584 80 Y N 2.532 122.642 120.300 -0.317 0.000 2.193 80 Y HA -0.081 4.469 4.550 -0.000 0.000 0.285 80 Y C 1.759 177.642 175.900 -0.028 0.000 1.166 80 Y CA 2.041 60.037 58.100 -0.174 0.000 1.181 80 Y CB 0.011 38.251 38.460 -0.366 0.000 0.976 80 Y HN -0.007 nan 8.280 nan 0.000 0.520 81 R N 0.213 120.745 120.500 0.054 0.000 2.393 81 R HA 0.320 4.659 4.340 -0.000 0.000 0.244 81 R C 0.523 176.875 176.300 0.087 0.000 0.920 81 R CA 0.578 56.633 56.100 -0.076 0.000 1.076 81 R CB 0.293 30.279 30.300 -0.523 0.000 1.119 81 R HN 0.423 nan 8.270 nan 0.000 0.524 82 G N 0.136 109.087 108.800 0.252 0.000 2.592 82 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.684 82 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.684 82 G C 0.321 175.505 174.900 0.473 0.000 1.291 82 G CA -0.425 44.869 45.100 0.323 0.000 0.891 82 G HN 0.101 nan 8.290 nan 0.000 0.544 83 A N -0.555 122.452 122.820 0.311 0.000 1.970 83 A HA 0.511 4.831 4.320 -0.000 0.000 0.216 83 A C 2.838 180.532 177.584 0.183 0.000 1.170 83 A CA 2.761 54.915 52.037 0.195 0.000 0.645 83 A CB -0.778 18.071 19.000 -0.252 0.000 0.816 83 A HN 2.414 nan 8.150 nan 0.000 0.447 84 A N -0.827 122.079 122.820 0.142 0.000 1.873 84 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 84 A C 2.031 179.702 177.584 0.145 0.000 1.186 84 A CA 1.548 53.648 52.037 0.106 0.000 0.616 84 A CB -0.742 18.304 19.000 0.077 0.000 0.823 84 A HN 0.670 nan 8.150 nan 0.000 0.442 85 F N 1.497 121.487 119.950 0.067 0.000 2.102 85 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 85 F C 2.009 177.860 175.800 0.085 0.000 1.105 85 F CA 2.065 60.100 58.000 0.058 0.000 1.239 85 F CB -0.433 38.602 39.000 0.057 0.000 0.991 85 F HN 0.353 nan 8.300 nan 0.000 0.474 86 N N 0.626 119.476 118.700 0.249 0.000 2.061 86 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 86 N C 1.846 177.367 175.510 0.020 0.000 1.030 86 N CA 2.060 55.202 53.050 0.153 0.000 0.856 86 N CB -0.584 38.127 38.487 0.374 0.000 1.023 86 N HN 0.390 nan 8.380 nan 0.000 0.424 87 A N 0.045 122.894 122.820 0.049 0.000 1.873 87 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 87 A C 2.362 179.912 177.584 -0.057 0.000 1.186 87 A CA 1.950 53.993 52.037 0.009 0.000 0.616 87 A CB -1.294 17.720 19.000 0.023 0.000 0.823 87 A HN 0.469 nan 8.150 nan 0.000 0.442 88 A N -0.633 122.127 122.820 -0.100 0.000 1.898 88 A HA 0.010 4.329 4.320 -0.000 0.000 0.216 88 A C 2.114 179.574 177.584 -0.206 0.000 1.181 88 A CA 1.640 53.597 52.037 -0.133 0.000 0.620 88 A CB -0.634 18.292 19.000 -0.123 0.000 0.819 88 A HN 0.663 nan 8.150 nan 0.000 0.442 89 L N 0.077 121.074 121.223 -0.377 0.000 2.079 89 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 89 L C 2.423 179.187 176.870 -0.177 0.000 1.081 89 L CA 2.791 57.412 54.840 -0.366 0.000 0.752 89 L CB -1.065 40.650 42.059 -0.574 0.000 0.896 89 L HN 0.390 nan 8.230 nan 0.000 0.433 90 T N -1.277 113.202 114.554 -0.125 0.000 2.684 90 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 90 T C 1.961 176.628 174.700 -0.055 0.000 1.036 90 T CA 1.702 63.764 62.100 -0.064 0.000 1.148 90 T CB -0.444 68.406 68.868 -0.031 0.000 0.863 90 T HN 0.217 nan 8.240 nan 0.000 0.436 91 V N 1.596 121.475 119.914 -0.059 0.000 2.358 91 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 91 V C 2.881 178.948 176.094 -0.044 0.000 1.047 91 V CA 1.585 63.858 62.300 -0.044 0.000 1.035 91 V CB -1.178 30.621 31.823 -0.040 0.000 0.658 91 V HN 0.533 nan 8.190 nan 0.000 0.452 92 A N -0.640 122.144 122.820 -0.060 0.000 1.940 92 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 92 A C 2.233 179.796 177.584 -0.035 0.000 1.176 92 A CA 2.263 54.272 52.037 -0.048 0.000 0.631 92 A CB -0.481 18.482 19.000 -0.061 0.000 0.814 92 A HN 0.503 nan 8.150 nan 0.000 0.446 93 M N -1.432 118.144 119.600 -0.040 0.000 2.086 93 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 93 M C 2.451 178.738 176.300 -0.021 0.000 1.067 93 M CA 1.821 57.106 55.300 -0.026 0.000 1.116 93 M CB -0.301 32.282 32.600 -0.027 0.000 1.348 93 M HN 0.430 nan 8.290 nan 0.000 0.407 94 R N 0.471 120.956 120.500 -0.024 0.000 2.081 94 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 94 R C 1.802 178.091 176.300 -0.018 0.000 1.131 94 R CA 1.413 57.501 56.100 -0.021 0.000 0.960 94 R CB -0.167 30.120 30.300 -0.022 0.000 0.856 94 R HN 0.351 nan 8.270 nan 0.000 0.436 95 E N 0.207 120.395 120.200 -0.019 0.000 2.150 95 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 95 E C 1.741 178.333 176.600 -0.014 0.000 0.985 95 E CA 1.134 57.525 56.400 -0.016 0.000 0.814 95 E CB -0.127 29.564 29.700 -0.016 0.000 0.752 95 E HN 0.413 nan 8.360 nan 0.000 0.466 96 A N 0.072 122.884 122.820 -0.014 0.000 2.066 96 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 96 A C 2.192 179.770 177.584 -0.011 0.000 1.157 96 A CA 1.660 53.691 52.037 -0.011 0.000 0.670 96 A CB -0.042 18.953 19.000 -0.009 0.000 0.804 96 A HN 0.194 nan 8.150 nan 0.000 0.453 97 T N -3.142 111.405 114.554 -0.012 0.000 2.964 97 T HA 0.386 4.735 4.350 -0.000 0.000 0.250 97 T C 1.227 175.919 174.700 -0.014 0.000 0.982 97 T CA 1.165 63.258 62.100 -0.012 0.000 0.959 97 T CB 0.155 69.016 68.868 -0.011 0.000 1.141 97 T HN 1.348 nan 8.240 nan 0.000 0.494 98 G N 1.650 110.442 108.800 -0.014 0.000 2.155 98 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.257 98 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.257 98 G C -0.049 174.841 174.900 -0.017 0.000 0.983 98 G CA 0.587 45.678 45.100 -0.015 0.000 0.676 98 G HN 0.549 nan 8.290 nan 0.000 0.528 99 L N -0.248 120.964 121.223 -0.018 0.000 2.333 99 L HA 0.536 4.875 4.340 -0.000 0.000 0.269 99 L C -2.224 174.632 176.870 -0.022 0.000 1.010 99 L CA -2.706 52.122 54.840 -0.021 0.000 0.818 99 L CB 1.927 43.974 42.059 -0.020 0.000 1.306 99 L HN -0.214 nan 8.230 nan 0.000 0.430 100 P HA 0.042 nan 4.420 nan 0.000 0.264 100 P C -1.055 176.229 177.300 -0.027 0.000 1.193 100 P CA -0.055 63.029 63.100 -0.028 0.000 0.763 100 P CB 0.399 32.079 31.700 -0.034 0.000 0.810 101 C N 2.257 121.543 119.300 -0.023 0.000 2.707 101 C HA 0.841 5.301 4.460 -0.000 0.000 0.313 101 C C 0.369 175.349 174.990 -0.017 0.000 1.209 101 C CA 0.034 59.039 59.018 -0.021 0.000 1.635 101 C CB 2.182 29.910 27.740 -0.020 0.000 2.206 101 C HN 0.587 nan 8.230 nan 0.000 0.485 102 T N 0.009 114.556 114.554 -0.013 0.000 2.671 102 T HA 0.832 5.182 4.350 -0.000 0.000 0.300 102 T C -0.973 173.730 174.700 0.005 0.000 1.238 102 T CA 0.029 62.130 62.100 0.001 0.000 1.020 102 T CB 1.704 70.572 68.868 -0.001 0.000 1.503 102 T HN 1.015 nan 8.240 nan 0.000 0.497 103 T N -0.781 113.790 114.554 0.028 0.000 2.865 103 T HA 0.454 4.804 4.350 -0.000 0.000 0.294 103 T C 1.149 175.878 174.700 0.048 0.000 1.119 103 T CA -0.583 61.533 62.100 0.028 0.000 1.007 103 T CB 1.415 70.305 68.868 0.037 0.000 1.225 103 T HN 0.691 nan 8.240 nan 0.000 0.515 104 M N 1.019 120.642 119.600 0.038 0.000 2.319 104 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 104 M C 1.877 178.233 176.300 0.094 0.000 1.068 104 M CA 1.486 56.825 55.300 0.064 0.000 1.118 104 M CB -0.389 32.242 32.600 0.051 0.000 1.395 104 M HN 0.722 nan 8.290 nan 0.000 0.435 105 S N -0.078 115.661 115.700 0.065 0.000 2.368 105 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 105 S C 1.706 176.418 174.600 0.187 0.000 1.029 105 S CA 1.847 60.067 58.200 0.033 0.000 0.988 105 S CB -0.371 62.681 63.200 -0.247 0.000 0.838 105 S HN 0.562 nan 8.310 nan 0.000 0.462 106 T N 2.373 117.045 114.554 0.196 0.000 2.788 106 T HA -0.046 4.303 4.350 -0.000 0.000 0.268 106 T C 2.104 176.923 174.700 0.197 0.000 1.044 106 T CA 1.169 63.397 62.100 0.214 0.000 1.139 106 T CB -0.460 68.497 68.868 0.148 0.000 0.867 106 T HN 0.447 nan 8.240 nan 0.000 0.454 107 A N 0.937 123.864 122.820 0.178 0.000 1.908 107 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 107 A C 2.587 180.318 177.584 0.246 0.000 1.181 107 A CA 1.433 53.610 52.037 0.233 0.000 0.627 107 A CB -1.086 18.037 19.000 0.204 0.000 0.818 107 A HN 0.352 nan 8.150 nan 0.000 0.445 108 V N 0.068 120.093 119.914 0.185 0.000 2.295 108 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 108 V C 2.599 178.784 176.094 0.151 0.000 1.049 108 V CA 2.046 64.432 62.300 0.144 0.000 1.024 108 V CB -0.688 31.217 31.823 0.136 0.000 0.648 108 V HN 0.580 nan 8.190 nan 0.000 0.447 109 L N -0.206 121.143 121.223 0.210 0.000 2.017 109 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 109 L C 2.280 179.240 176.870 0.150 0.000 1.073 109 L CA 2.222 57.170 54.840 0.180 0.000 0.745 109 L CB -0.873 41.306 42.059 0.199 0.000 0.894 109 L HN 0.439 nan 8.230 nan 0.000 0.432 110 N N -0.353 118.469 118.700 0.202 0.000 2.094 110 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 110 N C 1.843 177.516 175.510 0.272 0.000 1.023 110 N CA 1.107 54.320 53.050 0.270 0.000 0.857 110 N CB -0.305 38.393 38.487 0.352 0.000 1.013 110 N HN 0.396 nan 8.380 nan 0.000 0.426 111 G N 1.172 110.053 108.800 0.135 0.000 2.402 111 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 111 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 111 G C 1.518 176.311 174.900 -0.177 0.000 1.162 111 G CA 0.300 45.215 45.100 -0.308 0.000 0.777 111 G HN 0.115 nan 8.290 nan 0.000 0.539 112 L N -0.262 120.927 121.223 -0.056 0.000 2.042 112 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 112 L C 3.163 180.026 176.870 -0.013 0.000 1.076 112 L CA 1.187 56.008 54.840 -0.033 0.000 0.749 112 L CB -0.269 41.796 42.059 0.010 0.000 0.893 112 L HN 0.134 nan 8.230 nan 0.000 0.432 113 R N -0.436 120.080 120.500 0.025 0.000 2.090 113 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 113 R C 2.442 178.766 176.300 0.040 0.000 1.110 113 R CA 1.033 57.156 56.100 0.038 0.000 0.973 113 R CB -0.431 29.904 30.300 0.059 0.000 0.869 113 R HN 0.325 nan 8.270 nan 0.000 0.440 114 A N 0.985 123.838 122.820 0.056 0.000 1.940 114 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 114 A C 1.908 179.493 177.584 0.001 0.000 1.176 114 A CA 1.213 53.290 52.037 0.068 0.000 0.631 114 A CB -0.335 18.741 19.000 0.126 0.000 0.814 114 A HN 0.214 nan 8.150 nan 0.000 0.446 115 L N -1.245 119.947 121.223 -0.052 0.000 2.592 115 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 115 L C 1.550 178.402 176.870 -0.029 0.000 1.127 115 L CA 0.436 55.239 54.840 -0.062 0.000 0.884 115 L CB -0.047 41.944 42.059 -0.114 0.000 1.065 115 L HN 0.574 nan 8.230 nan 0.000 0.457 116 G N 0.414 109.208 108.800 -0.010 0.000 2.160 116 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 116 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 116 G C 0.178 175.078 174.900 0.000 0.000 1.008 116 G CA 0.146 45.247 45.100 0.001 0.000 0.724 116 G HN 0.129 nan 8.290 nan 0.000 0.514 117 V N 0.889 120.799 119.914 -0.006 0.000 2.408 117 V HA 0.429 4.548 4.120 -0.000 0.000 0.267 117 V C 1.440 177.539 176.094 0.008 0.000 1.047 117 V CA 0.622 62.923 62.300 0.001 0.000 0.937 117 V CB 1.275 33.093 31.823 -0.008 0.000 0.999 117 V HN 0.506 nan 8.190 nan 0.000 0.472 118 R N 4.637 125.144 120.500 0.012 0.000 2.140 118 R HA 0.246 4.586 4.340 -0.000 0.000 0.200 118 R C 0.552 176.859 176.300 0.011 0.000 1.069 118 R CA -0.117 55.989 56.100 0.010 0.000 1.088 118 R CB 0.439 30.743 30.300 0.007 0.000 1.012 118 R HN 0.599 nan 8.270 nan 0.000 0.500 119 R N 1.482 121.993 120.500 0.017 0.000 2.202 119 R HA 0.291 4.631 4.340 -0.000 0.000 0.334 119 R C -0.993 175.328 176.300 0.034 0.000 1.036 119 R CA -0.236 55.876 56.100 0.020 0.000 0.878 119 R CB 2.040 32.352 30.300 0.020 0.000 1.067 119 R HN -0.026 nan 8.270 nan 0.000 0.457 120 V N 2.424 122.356 119.914 0.030 0.000 2.588 120 V HA 0.681 4.801 4.120 -0.000 0.000 0.304 120 V C -0.546 175.573 176.094 0.043 0.000 1.042 120 V CA -0.621 61.702 62.300 0.040 0.000 0.877 120 V CB 1.731 33.571 31.823 0.028 0.000 0.996 120 V HN 0.910 nan 8.190 nan 0.000 0.425 121 A N 6.626 129.488 122.820 0.070 0.000 2.316 121 A HA 0.807 5.127 4.320 -0.000 0.000 0.284 121 A C -1.027 176.585 177.584 0.046 0.000 1.115 121 A CA -0.464 51.612 52.037 0.065 0.000 0.812 121 A CB 0.771 19.844 19.000 0.120 0.000 1.064 121 A HN 0.754 nan 8.150 nan 0.000 0.489 122 L N 1.455 122.696 121.223 0.029 0.000 2.296 122 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 122 L C 0.348 177.222 176.870 0.008 0.000 1.023 122 L CA -0.000 54.848 54.840 0.014 0.000 0.812 122 L CB 1.333 43.397 42.059 0.009 0.000 1.223 122 L HN 0.778 nan 8.230 nan 0.000 0.421 123 A N 2.187 125.001 122.820 -0.010 0.000 2.410 123 A HA 0.762 5.082 4.320 -0.000 0.000 0.289 123 A C -0.129 177.403 177.584 -0.086 0.000 1.200 123 A CA -0.194 51.826 52.037 -0.029 0.000 0.751 123 A CB 0.962 19.955 19.000 -0.012 0.000 1.161 123 A HN 0.698 nan 8.150 nan 0.000 0.459 124 T N -1.683 112.795 114.554 -0.127 0.000 2.804 124 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 124 T C 0.223 174.738 174.700 -0.309 0.000 1.099 124 T CA 0.103 62.017 62.100 -0.310 0.000 1.011 124 T CB 1.745 70.366 68.868 -0.412 0.000 1.291 124 T HN 1.413 nan 8.240 nan 0.000 0.523 125 A N 0.083 122.583 122.820 -0.533 0.000 2.594 125 A HA 0.515 4.835 4.320 -0.000 0.000 0.287 125 A C -0.284 177.250 177.584 -0.083 0.000 1.227 125 A CA -0.756 51.136 52.037 -0.242 0.000 0.952 125 A CB -0.548 18.356 19.000 -0.161 0.000 1.161 125 A HN 0.728 nan 8.150 nan 0.000 0.524 126 Y N -0.024 120.321 120.300 0.076 0.000 2.432 126 Y HA 0.551 5.101 4.550 -0.000 0.000 0.322 126 Y C 0.929 176.873 175.900 0.074 0.000 1.246 126 Y CA -1.386 56.769 58.100 0.092 0.000 1.268 126 Y CB 0.794 39.342 38.460 0.147 0.000 1.276 126 Y HN 0.308 nan 8.280 nan 0.000 0.499 127 I N -1.299 119.431 120.570 0.267 0.000 2.882 127 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 127 I C 0.483 176.698 176.117 0.164 0.000 1.139 127 I CA -0.664 60.735 61.300 0.165 0.000 1.379 127 I CB 0.528 38.601 38.000 0.123 0.000 1.410 127 I HN 0.627 nan 8.210 nan 0.000 0.594 128 D N 2.493 122.959 120.400 0.110 0.000 2.268 128 D HA -0.314 4.326 4.640 -0.000 0.000 0.189 128 D C 1.476 177.829 176.300 0.087 0.000 1.010 128 D CA 2.642 56.694 54.000 0.087 0.000 0.862 128 D CB -0.369 40.466 40.800 0.058 0.000 0.943 128 D HN 0.909 nan 8.370 nan 0.000 0.451 129 D N -0.182 120.267 120.400 0.082 0.000 2.144 129 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 129 D C 2.017 178.356 176.300 0.064 0.000 0.984 129 D CA 0.775 54.810 54.000 0.059 0.000 0.834 129 D CB 0.151 40.990 40.800 0.064 0.000 0.955 129 D HN 0.028 nan 8.370 nan 0.000 0.465 130 V N 0.651 120.643 119.914 0.130 0.000 2.453 130 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 130 V C 2.089 178.308 176.094 0.208 0.000 1.048 130 V CA 1.437 63.839 62.300 0.169 0.000 1.049 130 V CB -0.597 31.286 31.823 0.099 0.000 0.672 130 V HN 0.300 nan 8.190 nan 0.000 0.457 131 N N 0.357 119.184 118.700 0.213 0.000 2.223 131 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 131 N C 1.826 177.373 175.510 0.061 0.000 1.016 131 N CA 1.308 54.461 53.050 0.172 0.000 0.863 131 N CB -0.169 38.411 38.487 0.155 0.000 0.983 131 N HN 0.612 nan 8.380 nan 0.000 0.429 132 E N 0.541 120.770 120.200 0.048 0.000 2.110 132 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 132 E C 1.949 178.545 176.600 -0.006 0.000 0.988 132 E CA 0.780 57.188 56.400 0.013 0.000 0.804 132 E CB 0.002 29.705 29.700 0.006 0.000 0.745 132 E HN 0.282 nan 8.360 nan 0.000 0.458 133 R N 0.132 120.633 120.500 0.001 0.000 2.148 133 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 133 R C 2.256 178.556 176.300 0.001 0.000 1.088 133 R CA 0.387 56.494 56.100 0.012 0.000 0.985 133 R CB -0.102 30.167 30.300 -0.051 0.000 0.880 133 R HN 0.103 nan 8.270 nan 0.000 0.451 134 L N 0.496 121.596 121.223 -0.204 0.000 2.023 134 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 134 L C 2.158 178.907 176.870 -0.202 0.000 1.073 134 L CA 1.957 56.413 54.840 -0.640 0.000 0.745 134 L CB -0.780 40.870 42.059 -0.681 0.000 0.900 134 L HN 0.091 nan 8.230 nan 0.000 0.435 135 A N -0.323 122.442 122.820 -0.093 0.000 1.940 135 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 135 A C 2.446 180.028 177.584 -0.003 0.000 1.176 135 A CA 1.935 53.955 52.037 -0.030 0.000 0.631 135 A CB -1.218 17.773 19.000 -0.016 0.000 0.814 135 A HN 0.604 nan 8.150 nan 0.000 0.446 136 A N -1.061 121.763 122.820 0.006 0.000 1.902 136 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 136 A C 2.054 179.667 177.584 0.049 0.000 1.181 136 A CA 1.613 53.662 52.037 0.020 0.000 0.623 136 A CB -0.771 18.240 19.000 0.019 0.000 0.818 136 A HN 0.735 nan 8.150 nan 0.000 0.443 137 F N 0.674 120.595 119.950 -0.048 0.000 2.095 137 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 137 F C 1.903 177.689 175.800 -0.022 0.000 1.104 137 F CA 2.048 60.041 58.000 -0.013 0.000 1.232 137 F CB -0.279 38.717 39.000 -0.007 0.000 0.987 137 F HN 0.155 nan 8.300 nan 0.000 0.475 138 L N -0.113 121.146 121.223 0.059 0.000 2.056 138 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 138 L C 2.802 179.615 176.870 -0.095 0.000 1.078 138 L CA 1.152 55.977 54.840 -0.024 0.000 0.749 138 L CB -1.186 40.904 42.059 0.051 0.000 0.901 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 A N -0.505 122.277 122.820 -0.064 0.000 1.930 139 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 139 A C 2.222 179.753 177.584 -0.088 0.000 1.175 139 A CA 1.438 53.438 52.037 -0.060 0.000 0.627 139 A CB -0.435 18.544 19.000 -0.035 0.000 0.815 139 A HN 0.414 nan 8.150 nan 0.000 0.443 140 E N -0.221 119.907 120.200 -0.120 0.000 2.097 140 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 140 E C 1.210 177.706 176.600 -0.173 0.000 1.000 140 E CA 1.284 57.601 56.400 -0.139 0.000 0.804 140 E CB -0.014 29.587 29.700 -0.165 0.000 0.740 140 E HN 0.554 nan 8.360 nan 0.000 0.454 141 E N -0.316 119.733 120.200 -0.252 0.000 2.476 141 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 141 E C 0.602 177.132 176.600 -0.117 0.000 1.064 141 E CA 0.798 57.069 56.400 -0.216 0.000 0.866 141 E CB 0.599 30.103 29.700 -0.326 0.000 0.952 141 E HN 0.315 nan 8.360 nan 0.000 0.492 142 S N -1.194 114.451 115.700 -0.092 0.000 3.315 142 S HA -0.178 4.292 4.470 -0.000 0.000 0.283 142 S C 0.345 174.922 174.600 -0.038 0.000 1.279 142 S CA 0.346 58.513 58.200 -0.054 0.000 0.984 142 S CB -2.435 60.740 63.200 -0.042 0.000 1.184 142 S HN 0.254 nan 8.310 nan 0.000 0.653 143 L N 0.908 122.106 121.223 -0.041 0.000 2.456 143 L HA 0.625 4.965 4.340 -0.000 0.000 0.257 143 L C 0.612 177.471 176.870 -0.017 0.000 1.162 143 L CA -0.897 53.931 54.840 -0.020 0.000 0.808 143 L CB 1.070 43.124 42.059 -0.008 0.000 1.136 143 L HN 0.233 nan 8.230 nan 0.000 0.466 144 V N 1.867 121.777 119.914 -0.007 0.000 2.275 144 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 144 V C -2.253 173.841 176.094 -0.001 0.000 1.028 144 V CA -1.682 60.614 62.300 -0.007 0.000 0.810 144 V CB 0.880 32.699 31.823 -0.005 0.000 1.043 144 V HN 0.582 nan 8.190 nan 0.000 0.453 145 P HA 0.243 nan 4.420 nan 0.000 0.268 145 P C 0.609 177.908 177.300 -0.002 0.000 1.204 145 P CA 0.286 63.387 63.100 0.000 0.000 0.768 145 P CB 1.042 32.740 31.700 -0.004 0.000 0.842 146 T N 0.045 114.600 114.554 0.001 0.000 2.638 146 T HA 0.410 4.760 4.350 -0.000 0.000 0.169 146 T C 0.849 175.544 174.700 -0.009 0.000 0.790 146 T CA -0.046 62.049 62.100 -0.008 0.000 1.151 146 T CB -0.735 68.126 68.868 -0.012 0.000 2.581 146 T HN 0.312 nan 8.240 nan 0.000 0.391 147 G N 0.001 108.796 108.800 -0.010 0.000 2.503 147 G HA2 0.466 4.426 3.960 -0.000 0.000 0.257 147 G HA3 0.466 4.426 3.960 -0.000 0.000 0.257 147 G C -0.757 174.147 174.900 0.006 0.000 1.214 147 G CA -0.415 44.681 45.100 -0.008 0.000 0.839 147 G HN 0.852 nan 8.290 nan 0.000 0.559 148 C N 2.553 121.857 119.300 0.007 0.000 2.431 148 C HA 0.822 5.282 4.460 -0.000 0.000 0.321 148 C C -0.561 174.436 174.990 0.013 0.000 1.202 148 C CA -1.012 58.014 59.018 0.013 0.000 1.398 148 C CB 0.706 28.457 27.740 0.018 0.000 2.047 148 C HN 0.716 nan 8.230 nan 0.000 0.465 149 R N 2.948 123.455 120.500 0.012 0.000 2.750 149 R HA 0.791 5.131 4.340 -0.000 0.000 0.281 149 R C -0.641 175.659 176.300 0.000 0.000 0.972 149 R CA -0.223 55.882 56.100 0.009 0.000 0.912 149 R CB 2.079 32.386 30.300 0.011 0.000 1.187 149 R HN 0.965 nan 8.270 nan 0.000 0.464 150 S N 0.927 116.629 115.700 0.002 0.000 2.588 150 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 150 S C -0.045 174.550 174.600 -0.007 0.000 1.130 150 S CA -0.906 57.287 58.200 -0.012 0.000 0.855 150 S CB 1.312 64.515 63.200 0.005 0.000 1.116 150 S HN 0.370 nan 8.310 nan 0.000 0.472 164 T N -0.155 114.399 114.554 -0.000 0.000 2.699 164 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 164 T C 1.906 176.605 174.700 -0.001 0.000 1.036 164 T CA 2.603 64.703 62.100 0.000 0.000 1.147 164 T CB -0.576 68.293 68.868 0.002 0.000 0.862 164 T HN 0.625 nan 8.240 nan 0.000 0.446 165 A N 1.418 124.237 122.820 -0.002 0.000 1.908 165 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 165 A C 2.644 180.227 177.584 -0.001 0.000 1.181 165 A CA 2.570 54.606 52.037 -0.002 0.000 0.627 165 A CB -1.327 17.672 19.000 -0.002 0.000 0.818 165 A HN 0.624 nan 8.150 nan 0.000 0.445 166 T N -2.427 112.126 114.554 -0.001 0.000 2.857 166 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 166 T C 1.750 176.448 174.700 -0.003 0.000 1.048 166 T CA 1.367 63.466 62.100 -0.002 0.000 1.139 166 T CB -0.329 68.538 68.868 -0.002 0.000 0.874 166 T HN 0.058 nan 8.240 nan 0.000 0.455 167 L N 1.342 122.562 121.223 -0.005 0.000 2.017 167 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 167 L C 2.997 179.864 176.870 -0.005 0.000 1.073 167 L CA 1.120 55.956 54.840 -0.007 0.000 0.745 167 L CB -1.443 40.612 42.059 -0.006 0.000 0.894 167 L HN 0.202 nan 8.230 nan 0.000 0.432 168 V N -0.110 119.802 119.914 -0.003 0.000 2.287 168 V HA -0.337 3.782 4.120 -0.000 0.000 0.248 168 V C 2.340 178.435 176.094 0.001 0.000 1.053 168 V CA 2.086 64.384 62.300 -0.004 0.000 1.027 168 V CB -0.561 31.258 31.823 -0.006 0.000 0.646 168 V HN 0.461 nan 8.190 nan 0.000 0.447 169 D N -0.612 119.790 120.400 0.004 0.000 2.144 169 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 169 D C 2.156 178.464 176.300 0.013 0.000 0.984 169 D CA 1.081 55.087 54.000 0.009 0.000 0.834 169 D CB -0.133 40.671 40.800 0.007 0.000 0.955 169 D HN 0.360 nan 8.370 nan 0.000 0.465 170 L N -0.138 121.088 121.223 0.006 0.000 2.013 170 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 170 L C 2.025 178.905 176.870 0.016 0.000 1.073 170 L CA 1.511 56.354 54.840 0.005 0.000 0.753 170 L CB -0.340 41.714 42.059 -0.008 0.000 0.890 170 L HN 0.338 nan 8.230 nan 0.000 0.432 171 C N -1.464 117.846 119.300 0.016 0.000 2.457 171 C HA -0.080 4.380 4.460 -0.000 0.000 0.278 171 C C 2.717 177.747 174.990 0.066 0.000 1.309 171 C CA 0.396 59.432 59.018 0.029 0.000 1.735 171 C CB -0.464 27.278 27.740 0.003 0.000 1.992 171 C HN 0.451 nan 8.230 nan 0.000 0.493 172 V N 1.075 121.021 119.914 0.055 0.000 2.343 172 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 172 V C 2.577 178.737 176.094 0.110 0.000 1.051 172 V CA 1.850 64.205 62.300 0.091 0.000 1.036 172 V CB -0.676 31.180 31.823 0.055 0.000 0.654 172 V HN 0.507 nan 8.190 nan 0.000 0.451 173 R N -0.042 120.498 120.500 0.065 0.000 2.092 173 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 173 R C 2.474 178.806 176.300 0.053 0.000 1.119 173 R CA 1.309 57.438 56.100 0.048 0.000 0.970 173 R CB -0.575 29.742 30.300 0.027 0.000 0.864 173 R HN 0.538 nan 8.270 nan 0.000 0.440 174 A N 0.914 123.773 122.820 0.065 0.000 1.883 174 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 174 A C 1.987 179.634 177.584 0.106 0.000 1.186 174 A CA 1.303 53.381 52.037 0.069 0.000 0.624 174 A CB -0.722 18.316 19.000 0.064 0.000 0.822 174 A HN 0.372 nan 8.150 nan 0.000 0.444 175 F N 0.769 120.713 119.950 -0.010 0.000 2.113 175 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 175 F C 2.417 178.213 175.800 -0.008 0.000 1.103 175 F CA 2.005 59.999 58.000 -0.009 0.000 1.248 175 F CB -0.055 38.939 39.000 -0.009 0.000 0.999 175 F HN 0.308 nan 8.300 nan 0.000 0.475 176 E N 0.250 120.460 120.200 0.016 0.000 2.204 176 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 176 E C 2.181 178.712 176.600 -0.116 0.000 0.989 176 E CA 0.824 57.173 56.400 -0.086 0.000 0.824 176 E CB -0.367 29.342 29.700 0.015 0.000 0.756 176 E HN 0.507 nan 8.360 nan 0.000 0.477 177 A N 1.088 123.863 122.820 -0.074 0.000 2.121 177 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 177 A C 1.342 178.862 177.584 -0.108 0.000 1.154 177 A CA 1.074 53.069 52.037 -0.069 0.000 0.679 177 A CB 0.174 19.156 19.000 -0.031 0.000 0.795 177 A HN 0.157 nan 8.150 nan 0.000 0.458 178 A N -0.508 122.201 122.820 -0.185 0.000 3.005 178 A HA 0.572 4.892 4.320 -0.000 0.000 0.308 178 A C -2.068 175.259 177.584 -0.429 0.000 1.173 178 A CA -0.637 51.273 52.037 -0.212 0.000 0.796 178 A CB 0.620 19.552 19.000 -0.114 0.000 1.325 178 A HN 0.071 nan 8.150 nan 0.000 0.467 179 P HA -0.078 nan 4.420 nan 0.000 0.233 179 P C 0.475 177.526 177.300 -0.414 0.000 1.167 179 P CA 1.059 63.726 63.100 -0.722 0.000 0.770 179 P CB 0.137 31.591 31.700 -0.410 0.000 0.837 180 D N -1.010 119.257 120.400 -0.221 0.000 2.363 180 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 180 D C 0.171 176.463 176.300 -0.014 0.000 1.020 180 D CA 0.126 54.076 54.000 -0.084 0.000 0.892 180 D CB -0.469 40.292 40.800 -0.064 0.000 0.900 180 D HN 0.004 nan 8.370 nan 0.000 0.531 181 S N 1.267 116.965 115.700 -0.003 0.000 2.562 181 S HA 0.017 4.486 4.470 -0.000 0.000 0.281 181 S C 0.717 175.437 174.600 0.200 0.000 1.333 181 S CA -0.484 57.786 58.200 0.116 0.000 1.052 181 S CB 1.466 64.769 63.200 0.172 0.000 0.884 181 S HN 0.109 nan 8.310 nan 0.000 0.506 182 D N 1.220 121.690 120.400 0.118 0.000 2.234 182 D HA 0.185 4.824 4.640 -0.000 0.000 0.205 182 D C 1.046 177.388 176.300 0.069 0.000 0.962 182 D CA 0.778 54.829 54.000 0.086 0.000 0.855 182 D CB 0.111 40.936 40.800 0.043 0.000 0.951 182 D HN 0.661 nan 8.370 nan 0.000 0.500 183 G N -0.679 108.169 108.800 0.081 0.000 2.489 183 G HA2 0.544 4.504 3.960 -0.000 0.000 0.305 183 G HA3 0.544 4.504 3.960 -0.000 0.000 0.305 183 G C -1.743 173.187 174.900 0.051 0.000 1.311 183 G CA -0.789 44.325 45.100 0.023 0.000 0.813 183 G HN 0.004 nan 8.290 nan 0.000 0.480 184 I N 0.371 120.944 120.570 0.005 0.000 2.533 184 I HA 0.386 4.555 4.170 -0.000 0.000 0.290 184 I C -1.089 175.029 176.117 0.002 0.000 1.056 184 I CA -0.807 60.506 61.300 0.022 0.000 1.057 184 I CB 2.176 40.180 38.000 0.007 0.000 1.240 184 I HN 0.383 nan 8.210 nan 0.000 0.423 185 L N 7.575 128.805 121.223 0.012 0.000 2.255 185 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 185 L C -0.975 175.895 176.870 -0.000 0.000 1.046 185 L CA -0.296 54.548 54.840 0.006 0.000 0.816 185 L CB 1.055 43.123 42.059 0.015 0.000 1.197 185 L HN 0.516 nan 8.230 nan 0.000 0.427 186 L N 4.845 126.066 121.223 -0.004 0.000 2.270 186 L HA 0.472 4.812 4.340 -0.000 0.000 0.286 186 L C -0.167 176.694 176.870 -0.015 0.000 1.059 186 L CA 0.518 55.349 54.840 -0.016 0.000 0.839 186 L CB 0.849 42.903 42.059 -0.010 0.000 1.221 186 L HN 0.715 nan 8.230 nan 0.000 0.431 187 S N 4.985 120.648 115.700 -0.060 0.000 2.532 187 S HA 0.620 5.090 4.470 -0.000 0.000 0.318 187 S C -0.613 173.889 174.600 -0.164 0.000 1.083 187 S CA -0.449 57.733 58.200 -0.030 0.000 1.131 187 S CB -0.232 63.004 63.200 0.061 0.000 0.973 187 S HN 0.836 nan 8.310 nan 0.000 0.468 188 C N 1.999 121.287 119.300 -0.019 0.000 2.818 188 C HA 0.410 4.870 4.460 -0.000 0.000 0.319 188 C C 1.391 176.420 174.990 0.065 0.000 0.841 188 C CA -0.828 58.181 59.018 -0.016 0.000 1.039 188 C CB -0.809 26.881 27.740 -0.083 0.000 1.580 188 C HN 0.757 nan 8.230 nan 0.000 0.663 189 G N 1.510 110.383 108.800 0.121 0.000 2.527 189 G HA2 0.232 4.192 3.960 -0.000 0.000 0.219 189 G HA3 0.232 4.192 3.960 -0.000 0.000 0.219 189 G C 1.290 176.241 174.900 0.085 0.000 1.117 189 G CA 1.319 46.484 45.100 0.109 0.000 0.759 189 G HN 1.193 nan 8.290 nan 0.000 0.556 190 G N -0.193 108.651 108.800 0.073 0.000 2.595 190 G HA2 0.294 4.254 3.960 -0.000 0.000 0.213 190 G HA3 0.294 4.254 3.960 -0.000 0.000 0.213 190 G C 0.704 175.627 174.900 0.038 0.000 1.141 190 G CA -0.274 44.858 45.100 0.052 0.000 0.806 190 G HN 0.367 nan 8.290 nan 0.000 0.530 191 L N 0.626 121.868 121.223 0.032 0.000 2.399 191 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 191 L C -0.278 176.602 176.870 0.016 0.000 1.089 191 L CA -0.821 54.029 54.840 0.017 0.000 0.802 191 L CB 1.643 43.705 42.059 0.003 0.000 1.180 191 L HN -0.083 nan 8.230 nan 0.000 0.454 192 L N 1.525 122.751 121.223 0.006 0.000 2.259 192 L HA 0.297 4.637 4.340 -0.000 0.000 0.288 192 L C 0.501 177.372 176.870 0.002 0.000 1.051 192 L CA 0.058 54.897 54.840 -0.002 0.000 0.824 192 L CB 0.924 42.977 42.059 -0.008 0.000 1.206 192 L HN 0.663 nan 8.230 nan 0.000 0.429 193 T N 1.570 116.128 114.554 0.006 0.000 2.986 193 T HA 0.223 4.573 4.350 -0.000 0.000 0.264 193 T C 1.664 176.385 174.700 0.035 0.000 0.964 193 T CA -0.115 61.997 62.100 0.019 0.000 0.895 193 T CB 0.271 69.156 68.868 0.028 0.000 1.163 193 T HN 0.387 nan 8.240 nan 0.000 0.517 194 L N 1.109 122.349 121.223 0.029 0.000 2.141 194 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 194 L C 2.072 179.032 176.870 0.150 0.000 1.094 194 L CA 1.117 56.005 54.840 0.081 0.000 0.763 194 L CB -0.310 41.729 42.059 -0.034 0.000 0.908 194 L HN 0.148 nan 8.230 nan 0.000 0.437 195 D N 0.102 120.556 120.400 0.089 0.000 2.178 195 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 195 D C 2.177 178.494 176.300 0.029 0.000 0.974 195 D CA 1.356 55.389 54.000 0.055 0.000 0.841 195 D CB 0.091 40.908 40.800 0.029 0.000 0.953 195 D HN 0.316 nan 8.370 nan 0.000 0.478 196 A N 0.393 123.230 122.820 0.027 0.000 1.930 196 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 196 A C 2.293 179.882 177.584 0.009 0.000 1.176 196 A CA 0.349 52.393 52.037 0.011 0.000 0.632 196 A CB -0.478 18.527 19.000 0.007 0.000 0.819 196 A HN 0.121 nan 8.150 nan 0.000 0.445 197 I N 0.374 120.962 120.570 0.030 0.000 2.091 197 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 197 I C -0.557 175.564 176.117 0.008 0.000 1.061 197 I CA 1.795 63.112 61.300 0.028 0.000 1.317 197 I CB -1.019 37.027 38.000 0.076 0.000 1.031 197 I HN 0.220 nan 8.210 nan 0.000 0.401 198 P HA -0.183 nan 4.420 nan 0.000 0.217 198 P C 1.399 178.678 177.300 -0.034 0.000 1.150 198 P CA 1.394 64.482 63.100 -0.020 0.000 0.832 198 P CB 0.018 31.689 31.700 -0.048 0.000 0.787 199 E N -0.022 120.161 120.200 -0.028 0.000 2.077 199 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 199 E C 1.809 178.386 176.600 -0.038 0.000 0.989 199 E CA 1.135 57.516 56.400 -0.031 0.000 0.800 199 E CB -1.156 28.530 29.700 -0.023 0.000 0.746 199 E HN -0.085 nan 8.360 nan 0.000 0.452 200 V N 1.080 120.970 119.914 -0.040 0.000 2.358 200 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 200 V C 2.100 178.138 176.094 -0.095 0.000 1.047 200 V CA 2.195 64.458 62.300 -0.062 0.000 1.035 200 V CB -0.498 31.290 31.823 -0.058 0.000 0.658 200 V HN 0.322 nan 8.190 nan 0.000 0.452 201 E N -0.297 119.854 120.200 -0.082 0.000 2.152 201 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 201 E C 2.430 178.978 176.600 -0.086 0.000 0.983 201 E CA 0.725 57.068 56.400 -0.096 0.000 0.818 201 E CB -0.131 29.528 29.700 -0.069 0.000 0.758 201 E HN 0.467 nan 8.360 nan 0.000 0.467 202 R N 0.658 121.119 120.500 -0.065 0.000 2.092 202 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 202 R C 2.276 178.544 176.300 -0.054 0.000 1.119 202 R CA 1.136 57.204 56.100 -0.054 0.000 0.970 202 R CB 0.083 30.357 30.300 -0.045 0.000 0.864 202 R HN 0.018 nan 8.270 nan 0.000 0.440 203 R N -0.718 119.746 120.500 -0.060 0.000 2.161 203 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 203 R C 1.207 177.466 176.300 -0.069 0.000 1.055 203 R CA 0.711 56.780 56.100 -0.051 0.000 0.996 203 R CB 0.244 30.520 30.300 -0.039 0.000 0.901 203 R HN 0.085 nan 8.270 nan 0.000 0.456 204 L N -1.945 119.201 121.223 -0.129 0.000 2.672 204 L HA 0.359 4.699 4.340 -0.000 0.000 0.236 204 L C 1.186 177.927 176.870 -0.216 0.000 1.092 204 L CA 0.740 55.450 54.840 -0.217 0.000 0.887 204 L CB 0.402 42.190 42.059 -0.451 0.000 1.168 204 L HN 0.302 nan 8.230 nan 0.000 0.502 205 G N 0.217 108.921 108.800 -0.159 0.000 2.153 205 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 205 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 205 G C 0.077 174.890 174.900 -0.144 0.000 0.994 205 G CA 0.466 45.495 45.100 -0.118 0.000 0.698 205 G HN 0.193 nan 8.290 nan 0.000 0.521 206 V N 1.286 121.064 119.914 -0.227 0.000 2.823 206 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 206 V C -1.993 173.997 176.094 -0.173 0.000 1.072 206 V CA -1.850 60.319 62.300 -0.218 0.000 0.937 206 V CB 2.540 34.132 31.823 -0.385 0.000 1.013 206 V HN 0.118 nan 8.190 nan 0.000 0.430 207 P HA 0.290 nan 4.420 nan 0.000 0.278 207 P C -1.238 176.003 177.300 -0.098 0.000 1.238 207 P CA -0.103 62.936 63.100 -0.101 0.000 0.794 207 P CB 1.513 33.157 31.700 -0.092 0.000 0.955 208 V N 3.659 123.521 119.914 -0.086 0.000 2.409 208 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 208 V C 0.474 176.525 176.094 -0.071 0.000 1.020 208 V CA -0.835 61.426 62.300 -0.066 0.000 0.848 208 V CB 1.736 33.530 31.823 -0.048 0.000 0.990 208 V HN 0.451 nan 8.190 nan 0.000 0.430 209 V N 2.462 122.333 119.914 -0.071 0.000 2.383 209 V HA 0.774 4.894 4.120 -0.000 0.000 0.275 209 V C 0.076 176.154 176.094 -0.026 0.000 1.036 209 V CA -0.056 62.192 62.300 -0.086 0.000 0.889 209 V CB 1.365 33.127 31.823 -0.102 0.000 0.985 209 V HN 0.765 nan 8.190 nan 0.000 0.459 210 S N 3.504 119.203 115.700 -0.001 0.000 2.472 210 S HA 0.461 4.931 4.470 -0.000 0.000 0.303 210 S C 1.223 175.872 174.600 0.082 0.000 1.099 210 S CA 0.064 58.289 58.200 0.042 0.000 1.077 210 S CB 1.926 65.160 63.200 0.056 0.000 1.031 210 S HN 0.942 nan 8.310 nan 0.000 0.487 211 S N 3.059 118.817 115.700 0.096 0.000 2.369 211 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 211 S C 2.089 176.783 174.600 0.157 0.000 1.043 211 S CA 2.098 60.375 58.200 0.129 0.000 1.074 211 S CB -0.666 62.621 63.200 0.146 0.000 0.962 211 S HN 0.780 nan 8.310 nan 0.000 0.433 212 S N 1.308 117.110 115.700 0.170 0.000 2.345 212 S HA 0.018 4.487 4.470 -0.000 0.000 0.219 212 S C -0.940 173.899 174.600 0.399 0.000 1.031 212 S CA 0.913 59.258 58.200 0.241 0.000 0.984 212 S CB -1.157 62.168 63.200 0.209 0.000 0.874 212 S HN 0.268 nan 8.310 nan 0.000 0.451 213 P HA 0.002 nan 4.420 nan 0.000 0.215 213 P C 1.406 179.012 177.300 0.510 0.000 1.153 213 P CA 1.596 64.977 63.100 0.469 0.000 0.853 213 P CB -0.246 31.684 31.700 0.384 0.000 0.788 214 A N -0.182 122.802 122.820 0.272 0.000 1.933 214 A HA -0.081 4.238 4.320 -0.000 0.000 0.218 214 A C 2.487 180.292 177.584 0.369 0.000 1.175 214 A CA 2.040 54.212 52.037 0.225 0.000 0.628 214 A CB -1.873 17.183 19.000 0.092 0.000 0.814 214 A HN 0.292 nan 8.150 nan 0.000 0.444 215 G N -1.542 107.423 108.800 0.275 0.000 2.408 215 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 215 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 215 G C 1.350 176.310 174.900 0.100 0.000 1.150 215 G CA 0.931 46.114 45.100 0.139 0.000 0.776 215 G HN 0.427 nan 8.290 nan 0.000 0.542 216 F N -0.685 119.420 119.950 0.258 0.000 2.084 216 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 216 F C 2.409 178.438 175.800 0.382 0.000 1.111 216 F CA 1.208 59.389 58.000 0.301 0.000 1.224 216 F CB -0.555 38.689 39.000 0.407 0.000 0.991 216 F HN 0.278 nan 8.300 nan 0.000 0.471 217 W N 1.693 123.320 121.300 0.545 0.000 2.304 217 W HA -0.327 4.333 4.660 -0.000 0.000 0.315 217 W C 2.190 178.801 176.519 0.153 0.000 1.233 217 W CA 2.341 59.902 57.345 0.361 0.000 1.261 217 W CB -0.664 28.788 29.460 -0.013 0.000 1.150 217 W HN 0.172 nan 8.180 nan 0.000 0.494 218 D N -0.355 120.138 120.400 0.156 0.000 2.117 218 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 218 D C 2.232 178.436 176.300 -0.160 0.000 0.982 218 D CA 2.239 56.150 54.000 -0.149 0.000 0.828 218 D CB -0.518 40.355 40.800 0.122 0.000 0.967 218 D HN 0.141 nan 8.370 nan 0.000 0.464 219 A N -0.245 122.543 122.820 -0.052 0.000 1.929 219 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 219 A C 2.440 179.966 177.584 -0.097 0.000 1.176 219 A CA 1.186 53.187 52.037 -0.062 0.000 0.628 219 A CB -0.651 18.326 19.000 -0.038 0.000 0.816 219 A HN 0.212 nan 8.150 nan 0.000 0.444 220 V N 0.110 119.951 119.914 -0.122 0.000 2.358 220 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 220 V C 2.633 178.601 176.094 -0.209 0.000 1.047 220 V CA 2.195 64.369 62.300 -0.210 0.000 1.035 220 V CB -0.808 30.776 31.823 -0.398 0.000 0.658 220 V HN 0.528 nan 8.190 nan 0.000 0.452 221 R N -0.446 119.875 120.500 -0.297 0.000 2.080 221 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 221 R C 2.389 178.564 176.300 -0.209 0.000 1.137 221 R CA 1.688 57.600 56.100 -0.314 0.000 0.943 221 R CB -0.601 29.371 30.300 -0.547 0.000 0.846 221 R HN 0.377 nan 8.270 nan 0.000 0.431 222 L N 0.406 121.514 121.223 -0.190 0.000 2.013 222 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 222 L C 2.414 179.222 176.870 -0.103 0.000 1.073 222 L CA 1.739 56.504 54.840 -0.125 0.000 0.753 222 L CB -0.478 41.522 42.059 -0.099 0.000 0.890 222 L HN 0.315 nan 8.230 nan 0.000 0.432 223 A N -0.880 121.874 122.820 -0.109 0.000 2.015 223 A HA 0.186 4.505 4.320 -0.000 0.000 0.219 223 A C 1.249 178.780 177.584 -0.089 0.000 1.163 223 A CA 1.180 53.159 52.037 -0.097 0.000 0.646 223 A CB -0.675 18.256 19.000 -0.116 0.000 0.806 223 A HN 0.667 nan 8.150 nan 0.000 0.448 224 G N -3.535 105.208 108.800 -0.095 0.000 2.728 224 G HA2 0.354 4.314 3.960 -0.000 0.000 0.294 224 G HA3 0.354 4.314 3.960 -0.000 0.000 0.294 224 G C 1.012 175.874 174.900 -0.063 0.000 1.342 224 G CA 0.473 45.529 45.100 -0.074 0.000 0.866 224 G HN 2.112 nan 8.290 nan 0.000 0.534 225 G N -2.124 106.651 108.800 -0.043 0.000 2.490 225 G HA2 0.419 4.378 3.960 -0.000 0.000 0.214 225 G HA3 0.419 4.378 3.960 -0.000 0.000 0.214 225 G C 1.637 176.529 174.900 -0.012 0.000 1.151 225 G CA 1.437 46.519 45.100 -0.030 0.000 0.684 225 G HN 3.201 nan 8.290 nan 0.000 0.518 226 G N -0.029 108.764 108.800 -0.012 0.000 2.138 226 G HA2 0.332 4.292 3.960 -0.000 0.000 0.193 226 G HA3 0.332 4.292 3.960 -0.000 0.000 0.193 226 G C 0.781 175.715 174.900 0.057 0.000 0.998 226 G CA 0.985 46.095 45.100 0.016 0.000 0.668 226 G HN 2.349 nan 8.290 nan 0.000 0.516 227 A N 0.191 123.048 122.820 0.062 0.000 2.531 227 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 227 A C 0.727 178.458 177.584 0.244 0.000 1.062 227 A CA 0.589 52.706 52.037 0.133 0.000 0.760 227 A CB 0.387 19.463 19.000 0.127 0.000 0.995 227 A HN 0.302 nan 8.150 nan 0.000 0.501 228 K N 0.911 121.466 120.400 0.260 0.000 2.123 228 K HA 0.581 4.901 4.320 -0.000 0.000 0.259 228 K C 0.212 176.979 176.600 0.278 0.000 0.960 228 K CA -0.227 56.240 56.287 0.300 0.000 0.872 228 K CB 1.956 34.572 32.500 0.192 0.000 1.079 228 K HN 0.807 nan 8.250 nan 0.000 0.440 229 A N 2.513 125.435 122.820 0.171 0.000 2.386 229 A HA 0.173 4.493 4.320 -0.000 0.000 0.248 229 A C 0.289 177.782 177.584 -0.152 0.000 1.082 229 A CA -0.234 51.593 52.037 -0.351 0.000 0.789 229 A CB 0.185 18.803 19.000 -0.635 0.000 1.025 229 A HN 0.639 nan 8.150 nan 0.000 0.490 230 R N 0.855 121.243 120.500 -0.187 0.000 2.697 230 R HA 0.081 4.421 4.340 -0.000 0.000 0.265 230 R C -2.255 174.042 176.300 -0.005 0.000 1.009 230 R CA -0.663 55.416 56.100 -0.034 0.000 1.099 230 R CB -0.477 29.853 30.300 0.051 0.000 0.965 230 R HN 0.482 nan 8.270 nan 0.000 0.428 231 P HA 0.010 nan 4.420 nan 0.000 0.270 231 P C 0.562 177.682 177.300 -0.300 0.000 1.223 231 P CA 0.434 63.475 63.100 -0.098 0.000 0.785 231 P CB 0.570 32.218 31.700 -0.086 0.000 0.923 232 G N -0.002 108.628 108.800 -0.283 0.000 2.195 232 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.224 232 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.224 232 G C 0.343 174.930 174.900 -0.522 0.000 0.990 232 G CA -0.247 44.579 45.100 -0.456 0.000 0.639 232 G HN 0.517 nan 8.290 nan 0.000 0.514 233 Y N 1.292 121.538 120.300 -0.091 0.000 2.607 233 Y HA 0.481 5.031 4.550 -0.000 0.000 0.266 233 Y C 1.523 177.484 175.900 0.101 0.000 1.178 233 Y CA 0.561 58.617 58.100 -0.073 0.000 1.226 233 Y CB 0.823 39.112 38.460 -0.285 0.000 1.144 233 Y HN 1.015 nan 8.280 nan 0.000 0.528 234 G N -0.126 108.784 108.800 0.183 0.000 2.440 234 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.684 234 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.684 234 G C 0.002 174.976 174.900 0.123 0.000 1.309 234 G CA -0.945 44.240 45.100 0.142 0.000 0.931 234 G HN 0.163 nan 8.290 nan 0.000 0.612 235 R N -0.492 120.021 120.500 0.021 0.000 2.096 235 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 235 R C 2.772 179.015 176.300 -0.095 0.000 1.127 235 R CA 1.685 57.771 56.100 -0.022 0.000 0.968 235 R CB -0.303 29.966 30.300 -0.053 0.000 0.861 235 R HN 0.482 nan 8.270 nan 0.000 0.440 236 L N 0.167 121.250 121.223 -0.234 0.000 2.051 236 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 236 L C 1.451 177.993 176.870 -0.546 0.000 1.076 236 L CA 1.814 56.294 54.840 -0.600 0.000 0.758 236 L CB -0.352 41.136 42.059 -0.951 0.000 0.890 236 L HN 0.083 nan 8.230 nan 0.000 0.433 237 F N -0.580 119.332 119.950 -0.063 0.000 2.802 237 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 237 F C 1.622 177.514 175.800 0.154 0.000 1.168 237 F CA 0.366 58.435 58.000 0.116 0.000 1.433 237 F CB -0.324 38.751 39.000 0.125 0.000 1.115 237 F HN 0.194 nan 8.300 nan 0.000 0.582 238 D N -0.796 119.720 120.400 0.194 0.000 2.350 238 D HA -0.014 4.626 4.640 -0.000 0.000 0.213 238 D C 0.557 176.951 176.300 0.157 0.000 1.031 238 D CA 0.446 54.540 54.000 0.157 0.000 0.861 238 D CB -0.071 40.784 40.800 0.092 0.000 0.926 238 D HN 0.146 nan 8.370 nan 0.000 0.520 239 E N 1.465 121.767 120.200 0.169 0.000 2.223 239 E HA 0.169 4.519 4.350 -0.000 0.000 0.282 239 E C 0.589 177.449 176.600 0.433 0.000 1.046 239 E CA -0.149 56.401 56.400 0.250 0.000 0.857 239 E CB 1.248 31.063 29.700 0.192 0.000 1.055 239 E HN 0.089 nan 8.360 nan 0.000 0.409 240 S N 0.000 115.864 115.700 0.274 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.317 58.200 0.195 0.000 1.107 240 S CB 0.000 63.270 63.200 0.116 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517