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 1dbr_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKPIEDYGK GKGRIEPMYI PDNTFYNADD FLVPPHCKPY IDKILLPGGL DATA SEQUENCE VKDRVEKLAY DIHRTYFGEE LHIICILKGS RGFFNLLIDY LATIQKYSGR DATA SEQUENCE ESSVPPFFEH YVRLXXXXXX XXXXXLTVLS DDLSIFRDKH VLIVEDIVDT DATA SEQUENCE GFTLTEFGER LKAVGPKSMR IATLVEKRTD RSNSLKGDFV GFSIEDVWIV DATA SEQUENCE GCCYDFNEMF RDFDHVAVLS DAARKKFEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 S N 2.034 117.734 115.700 0.001 0.000 2.563 3 S HA 0.366 4.837 4.470 0.001 0.000 0.294 3 S C 0.200 174.801 174.600 0.002 0.000 1.279 3 S CA 0.676 58.877 58.200 0.001 0.000 1.069 3 S CB 0.066 63.267 63.200 0.002 0.000 0.828 3 S HN 0.654 nan 8.310 nan 0.000 0.497 4 K N 1.592 121.990 120.400 -0.003 0.000 5.898 4 K HA -0.084 4.237 4.320 0.001 0.000 0.595 4 K C -2.346 174.251 176.600 -0.004 0.000 1.356 4 K CA -0.140 56.143 56.287 -0.007 0.000 1.535 4 K CB -1.707 30.788 32.500 -0.009 0.000 1.834 4 K HN 0.420 nan 8.250 nan 0.000 0.372 5 P HA 0.128 nan 4.420 nan 0.000 0.286 5 P C 0.990 178.290 177.300 -0.001 0.000 1.278 5 P CA -0.352 62.745 63.100 -0.005 0.000 0.785 5 P CB 0.484 32.181 31.700 -0.004 0.000 1.269 6 I N -1.651 118.916 120.570 -0.005 0.000 4.338 6 I HA 0.064 4.235 4.170 0.001 0.000 0.329 6 I C 1.184 177.304 176.117 0.004 0.000 1.378 6 I CA 0.213 61.508 61.300 -0.008 0.000 1.170 6 I CB -0.129 37.844 38.000 -0.044 0.000 1.206 6 I HN 0.229 nan 8.210 nan 0.000 0.432 7 E N -0.802 119.405 120.200 0.012 0.000 2.481 7 E HA 0.045 4.395 4.350 0.001 0.000 0.198 7 E C 0.155 176.784 176.600 0.047 0.000 1.027 7 E CA 0.172 56.584 56.400 0.020 0.000 0.900 7 E CB 0.023 29.725 29.700 0.004 0.000 0.993 7 E HN 0.338 nan 8.360 nan 0.000 0.482 8 D N 0.650 121.081 120.400 0.051 0.000 2.340 8 D HA -0.010 4.631 4.640 0.001 0.000 0.220 8 D C -0.101 176.238 176.300 0.064 0.000 1.039 8 D CA -0.099 53.924 54.000 0.039 0.000 0.866 8 D CB -0.362 40.445 40.800 0.012 0.000 0.913 8 D HN 0.218 nan 8.370 nan 0.000 0.523 9 Y N 0.974 121.256 120.300 -0.029 0.000 2.881 9 Y HA 0.172 4.723 4.550 0.001 0.000 0.335 9 Y C 1.572 177.461 175.900 -0.018 0.000 1.263 9 Y CA 1.217 59.301 58.100 -0.026 0.000 1.572 9 Y CB 0.278 38.713 38.460 -0.041 0.000 1.237 9 Y HN 0.191 nan 8.280 nan 0.000 0.568 10 G N 4.629 113.110 108.800 -0.533 0.000 2.176 10 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 10 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 10 G C 1.040 175.836 174.900 -0.173 0.000 0.979 10 G CA 0.466 45.320 45.100 -0.411 0.000 0.641 10 G HN 0.636 nan 8.290 nan 0.000 0.530 11 K N 0.090 120.419 120.400 -0.118 0.000 2.242 11 K HA 0.332 4.652 4.320 0.001 0.000 0.200 11 K C 1.721 178.276 176.600 -0.075 0.000 1.050 11 K CA 0.521 56.767 56.287 -0.069 0.000 0.981 11 K CB 0.196 32.674 32.500 -0.038 0.000 0.795 11 K HN 1.334 nan 8.250 nan 0.000 0.477 12 G N 3.270 112.012 108.800 -0.096 0.000 2.314 12 G HA2 -0.233 3.727 3.960 0.001 0.000 0.292 12 G HA3 -0.233 3.727 3.960 0.001 0.000 0.292 12 G C -0.242 174.606 174.900 -0.087 0.000 1.059 12 G CA 0.101 45.140 45.100 -0.102 0.000 0.982 12 G HN 0.033 nan 8.290 nan 0.000 0.505 13 K N 0.526 120.879 120.400 -0.078 0.000 2.276 13 K HA 0.502 4.822 4.320 0.001 0.000 0.285 13 K C 1.287 177.842 176.600 -0.076 0.000 1.062 13 K CA 0.616 56.866 56.287 -0.062 0.000 0.918 13 K CB 0.680 33.154 32.500 -0.043 0.000 1.055 13 K HN 1.499 nan 8.250 nan 0.000 0.477 14 G N 3.555 112.315 108.800 -0.067 0.000 2.198 14 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 14 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 14 G C 0.329 175.168 174.900 -0.101 0.000 1.042 14 G CA 0.846 45.904 45.100 -0.070 0.000 0.791 14 G HN 0.712 nan 8.290 nan 0.000 0.502 15 R N -0.431 120.001 120.500 -0.113 0.000 2.584 15 R HA 0.698 5.039 4.340 0.001 0.000 0.253 15 R C -0.186 176.055 176.300 -0.098 0.000 1.251 15 R CA -0.584 55.423 56.100 -0.155 0.000 1.129 15 R CB 0.581 30.786 30.300 -0.157 0.000 1.239 15 R HN 0.346 nan 8.270 nan 0.000 0.595 16 I N 1.936 122.453 120.570 -0.088 0.000 2.382 16 I HA 0.176 4.347 4.170 0.001 0.000 0.285 16 I C -0.076 176.023 176.117 -0.030 0.000 1.007 16 I CA -0.908 60.369 61.300 -0.039 0.000 1.142 16 I CB 1.769 39.764 38.000 -0.008 0.000 1.289 16 I HN 0.526 nan 8.210 nan 0.000 0.453 17 E N 7.590 127.779 120.200 -0.019 0.000 2.568 17 E HA 0.027 4.378 4.350 0.001 0.000 0.262 17 E C -1.944 174.656 176.600 0.000 0.000 0.961 17 E CA -0.912 55.485 56.400 -0.004 0.000 0.945 17 E CB 0.118 29.823 29.700 0.010 0.000 0.924 17 E HN 0.363 nan 8.360 nan 0.000 0.467 18 P HA -0.043 nan 4.420 nan 0.000 0.272 18 P C 0.095 177.388 177.300 -0.012 0.000 1.254 18 P CA -0.263 62.818 63.100 -0.032 0.000 0.795 18 P CB 0.483 32.168 31.700 -0.025 0.000 1.022 19 M N 1.301 120.844 119.600 -0.094 0.000 2.238 19 M HA 0.075 4.556 4.480 0.001 0.000 0.350 19 M C -0.828 175.537 176.300 0.107 0.000 1.321 19 M CA -0.211 55.080 55.300 -0.016 0.000 1.097 19 M CB -0.197 32.323 32.600 -0.133 0.000 1.713 19 M HN 0.288 nan 8.290 nan 0.000 0.455 20 Y N 6.783 127.105 120.300 0.037 0.000 2.383 20 Y HA 0.420 4.971 4.550 0.001 0.000 0.344 20 Y C -0.810 175.118 175.900 0.047 0.000 0.986 20 Y CA -0.628 57.496 58.100 0.040 0.000 1.175 20 Y CB 0.529 38.995 38.460 0.012 0.000 1.152 20 Y HN 0.540 nan 8.280 nan 0.000 0.511 21 I N 9.955 130.266 120.570 -0.431 0.000 2.347 21 I HA 0.245 4.416 4.170 0.001 0.000 0.283 21 I C -2.234 173.612 176.117 -0.451 0.000 1.058 21 I CA -2.039 59.090 61.300 -0.285 0.000 1.202 21 I CB 0.619 38.499 38.000 -0.200 0.000 1.386 21 I HN 0.488 nan 8.210 nan 0.000 0.475 22 P HA -0.081 nan 4.420 nan 0.000 0.268 22 P C -0.418 176.788 177.300 -0.158 0.000 1.189 22 P CA 0.181 63.288 63.100 0.012 0.000 0.771 22 P CB 0.483 32.236 31.700 0.090 0.000 0.822 23 D N 1.948 122.296 120.400 -0.086 0.000 2.399 23 D HA -0.021 4.620 4.640 0.001 0.000 0.241 23 D C 0.767 176.981 176.300 -0.143 0.000 1.133 23 D CA 0.373 54.306 54.000 -0.112 0.000 0.890 23 D CB -0.202 40.583 40.800 -0.024 0.000 1.201 23 D HN 0.385 nan 8.370 nan 0.000 0.432 24 N N 0.339 118.934 118.700 -0.176 0.000 2.754 24 N HA -0.151 4.590 4.740 0.001 0.000 0.248 24 N C -0.952 174.352 175.510 -0.343 0.000 1.093 24 N CA 0.748 53.737 53.050 -0.102 0.000 0.699 24 N CB -1.139 37.381 38.487 0.055 0.000 1.016 24 N HN 0.352 nan 8.380 nan 0.000 0.552 25 T N 0.845 114.914 114.554 -0.807 0.000 2.788 25 T HA 0.663 5.014 4.350 0.001 0.000 0.296 25 T C -0.255 173.800 174.700 -1.076 0.000 1.009 25 T CA -0.233 61.460 62.100 -0.679 0.000 0.949 25 T CB 0.512 69.107 68.868 -0.455 0.000 0.946 25 T HN 0.096 nan 8.240 nan 0.000 0.453 26 F N 1.158 120.973 119.950 -0.225 0.000 2.626 26 F HA 0.618 5.145 4.527 0.001 0.000 0.311 26 F C -0.753 174.879 175.800 -0.279 0.000 1.088 26 F CA -1.402 56.477 58.000 -0.202 0.000 0.949 26 F CB 1.478 40.428 39.000 -0.083 0.000 1.322 26 F HN 0.370 nan 8.300 nan 0.000 0.461 27 Y N 0.182 120.622 120.300 0.234 0.000 2.528 27 Y HA 0.433 4.984 4.550 0.001 0.000 0.335 27 Y C -0.059 175.965 175.900 0.208 0.000 1.093 27 Y CA -1.067 57.166 58.100 0.222 0.000 1.134 27 Y CB 1.157 39.789 38.460 0.287 0.000 1.253 27 Y HN 0.429 nan 8.280 nan 0.000 0.478 28 N N 0.224 119.174 118.700 0.415 0.000 2.499 28 N HA 0.370 5.110 4.740 0.001 0.000 0.281 28 N C 0.526 176.258 175.510 0.370 0.000 1.098 28 N CA 0.292 53.508 53.050 0.276 0.000 0.979 28 N CB 1.562 40.173 38.487 0.208 0.000 1.121 28 N HN 0.818 nan 8.380 nan 0.000 0.466 29 A N 1.963 124.919 122.820 0.227 0.000 1.877 29 A HA -0.189 4.132 4.320 0.001 0.000 0.216 29 A C 1.669 179.445 177.584 0.320 0.000 1.186 29 A CA 1.393 53.564 52.037 0.222 0.000 0.620 29 A CB -0.535 18.531 19.000 0.109 0.000 0.822 29 A HN 0.728 nan 8.150 nan 0.000 0.443 30 D N 0.324 120.842 120.400 0.197 0.000 2.248 30 D HA -0.180 4.461 4.640 0.001 0.000 0.191 30 D C 0.806 177.169 176.300 0.104 0.000 1.013 30 D CA 1.661 55.739 54.000 0.130 0.000 0.883 30 D CB -0.301 40.554 40.800 0.092 0.000 0.915 30 D HN 0.392 nan 8.370 nan 0.000 0.448 31 D N -1.215 119.244 120.400 0.099 0.000 2.352 31 D HA 0.014 4.655 4.640 0.001 0.000 0.232 31 D C -0.035 175.992 176.300 -0.453 0.000 1.055 31 D CA 0.265 54.161 54.000 -0.173 0.000 0.891 31 D CB -0.030 40.607 40.800 -0.271 0.000 0.897 31 D HN 0.191 nan 8.370 nan 0.000 0.529 32 F N -0.437 119.496 119.950 -0.029 0.000 2.654 32 F HA 0.369 4.896 4.527 0.001 0.000 0.334 32 F C -0.172 175.645 175.800 0.027 0.000 1.078 32 F CA -1.471 56.500 58.000 -0.049 0.000 0.986 32 F CB 0.762 39.635 39.000 -0.212 0.000 1.362 32 F HN -0.373 nan 8.300 nan 0.000 0.498 33 L N 3.001 124.392 121.223 0.280 0.000 2.259 33 L HA 0.655 4.995 4.340 0.001 0.000 0.288 33 L C -0.748 176.300 176.870 0.296 0.000 1.051 33 L CA -0.711 54.259 54.840 0.216 0.000 0.824 33 L CB 0.534 42.690 42.059 0.161 0.000 1.206 33 L HN 0.443 nan 8.230 nan 0.000 0.429 34 V N 6.244 126.318 119.914 0.266 0.000 2.483 34 V HA 0.744 4.864 4.120 0.001 0.000 0.295 34 V C -2.315 173.885 176.094 0.176 0.000 1.035 34 V CA -1.781 60.715 62.300 0.327 0.000 0.896 34 V CB 1.172 33.182 31.823 0.311 0.000 0.986 34 V HN 0.776 nan 8.190 nan 0.000 0.447 35 P HA 0.236 nan 4.420 nan 0.000 0.268 35 P C -2.071 175.161 177.300 -0.113 0.000 1.208 35 P CA -1.142 61.959 63.100 0.001 0.000 0.777 35 P CB 0.096 31.742 31.700 -0.089 0.000 0.875 36 P HA -0.238 nan 4.420 nan 0.000 0.214 36 P C 1.309 178.619 177.300 0.018 0.000 1.163 36 P CA 1.858 64.976 63.100 0.031 0.000 0.883 36 P CB -0.517 31.249 31.700 0.110 0.000 0.788 37 H N -1.329 117.808 119.070 0.113 0.000 2.543 37 H HA 0.009 4.566 4.556 0.001 0.000 0.286 37 H C 1.010 176.460 175.328 0.204 0.000 1.037 37 H CA 0.909 57.037 56.048 0.134 0.000 1.250 37 H CB -1.170 28.629 29.762 0.062 0.000 1.373 37 H HN 0.159 nan 8.280 nan 0.000 0.580 38 C N 0.237 119.417 119.300 -0.200 0.000 3.392 38 C HA 0.170 4.631 4.460 0.001 0.000 0.301 38 C C 2.535 177.593 174.990 0.114 0.000 1.354 38 C CA -0.567 58.503 59.018 0.086 0.000 1.732 38 C CB 0.176 27.767 27.740 -0.248 0.000 2.269 38 C HN 0.485 nan 8.230 nan 0.000 0.673 39 K N 2.093 122.499 120.400 0.009 0.000 2.107 39 K HA -0.194 4.127 4.320 0.001 0.000 0.211 39 K C -0.737 175.823 176.600 -0.068 0.000 1.049 39 K CA 1.944 58.222 56.287 -0.015 0.000 0.927 39 K CB -0.730 31.766 32.500 -0.007 0.000 0.714 39 K HN 0.424 nan 8.250 nan 0.000 0.452 40 P HA -0.043 nan 4.420 nan 0.000 0.245 40 P C 0.451 177.484 177.300 -0.445 0.000 1.203 40 P CA 0.934 63.813 63.100 -0.368 0.000 0.792 40 P CB 0.040 31.369 31.700 -0.617 0.000 0.997 41 Y N -0.538 119.783 120.300 0.035 0.000 2.497 41 Y HA 0.223 4.774 4.550 0.001 0.000 0.265 41 Y C 1.410 177.229 175.900 -0.135 0.000 1.111 41 Y CA -0.101 58.004 58.100 0.008 0.000 1.288 41 Y CB 0.184 38.768 38.460 0.207 0.000 1.082 41 Y HN -0.189 nan 8.280 nan 0.000 0.536 42 I N 1.342 121.899 120.570 -0.022 0.000 2.330 42 I HA 0.148 4.319 4.170 0.001 0.000 0.286 42 I C -0.520 175.559 176.117 -0.064 0.000 1.025 42 I CA -0.069 61.163 61.300 -0.113 0.000 1.197 42 I CB 1.354 39.226 38.000 -0.213 0.000 1.358 42 I HN 0.209 nan 8.210 nan 0.000 0.467 43 D N 4.395 124.749 120.400 -0.075 0.000 2.379 43 D HA 0.034 4.674 4.640 0.001 0.000 0.218 43 D C 0.571 176.845 176.300 -0.044 0.000 1.006 43 D CA 0.694 54.659 54.000 -0.058 0.000 0.893 43 D CB 0.513 41.264 40.800 -0.082 0.000 1.019 43 D HN 0.495 nan 8.370 nan 0.000 0.503 44 K N 0.817 121.169 120.400 -0.080 0.000 2.422 44 K HA 0.443 4.763 4.320 0.001 0.000 0.251 44 K C -1.342 175.262 176.600 0.007 0.000 0.933 44 K CA -0.703 55.549 56.287 -0.058 0.000 0.798 44 K CB 2.008 34.406 32.500 -0.170 0.000 1.238 44 K HN -0.197 nan 8.250 nan 0.000 0.428 45 I N 5.130 125.757 120.570 0.094 0.000 2.354 45 I HA 0.141 4.311 4.170 0.001 0.000 0.292 45 I C 0.943 177.210 176.117 0.251 0.000 0.989 45 I CA -0.793 60.560 61.300 0.089 0.000 1.188 45 I CB 1.511 39.388 38.000 -0.206 0.000 1.342 45 I HN 0.817 nan 8.210 nan 0.000 0.457 46 L N 6.373 127.718 121.223 0.205 0.000 2.116 46 L HA 0.251 4.592 4.340 0.001 0.000 0.200 46 L C 0.155 177.044 176.870 0.032 0.000 1.084 46 L CA 1.131 56.057 54.840 0.144 0.000 0.766 46 L CB 0.461 42.566 42.059 0.077 0.000 0.930 46 L HN 0.443 nan 8.230 nan 0.000 0.453 47 L N 0.884 122.088 121.223 -0.032 0.000 2.415 47 L HA 0.423 4.764 4.340 0.001 0.000 0.268 47 L C -2.464 174.380 176.870 -0.043 0.000 0.984 47 L CA -1.885 52.891 54.840 -0.106 0.000 0.853 47 L CB 1.200 43.036 42.059 -0.372 0.000 1.215 47 L HN -0.061 nan 8.230 nan 0.000 0.419 48 P HA -0.016 nan 4.420 nan 0.000 0.261 48 P C 1.199 178.575 177.300 0.126 0.000 1.183 48 P CA 0.278 63.401 63.100 0.038 0.000 0.761 48 P CB 1.089 32.803 31.700 0.024 0.000 0.785 49 G N 3.759 112.644 108.800 0.143 0.000 2.562 49 G HA2 -0.298 3.662 3.960 0.001 0.000 0.223 49 G HA3 -0.298 3.662 3.960 0.001 0.000 0.223 49 G C 1.666 176.591 174.900 0.041 0.000 1.102 49 G CA 1.063 46.123 45.100 -0.067 0.000 0.742 49 G HN 0.613 nan 8.290 nan 0.000 0.587 50 G N 0.391 109.252 108.800 0.102 0.000 2.394 50 G HA2 -0.117 3.844 3.960 0.001 0.000 0.214 50 G HA3 -0.117 3.844 3.960 0.001 0.000 0.214 50 G C 1.673 176.648 174.900 0.126 0.000 1.176 50 G CA 0.604 45.769 45.100 0.108 0.000 0.786 50 G HN 0.384 nan 8.290 nan 0.000 0.533 51 L N 0.859 122.162 121.223 0.132 0.000 2.079 51 L HA -0.099 4.242 4.340 0.001 0.000 0.210 51 L C 2.913 179.945 176.870 0.271 0.000 1.081 51 L CA 1.174 56.123 54.840 0.181 0.000 0.752 51 L CB -0.270 41.891 42.059 0.170 0.000 0.896 51 L HN 0.139 nan 8.230 nan 0.000 0.433 52 V N 0.226 120.278 119.914 0.230 0.000 2.255 52 V HA -0.330 3.791 4.120 0.001 0.000 0.247 52 V C 2.510 178.761 176.094 0.261 0.000 1.051 52 V CA 2.076 64.559 62.300 0.304 0.000 1.018 52 V CB -0.542 31.391 31.823 0.183 0.000 0.641 52 V HN 0.396 nan 8.190 nan 0.000 0.445 53 K N 0.088 120.612 120.400 0.206 0.000 2.032 53 K HA -0.191 4.130 4.320 0.001 0.000 0.209 53 K C 1.921 178.626 176.600 0.176 0.000 1.048 53 K CA 1.861 58.295 56.287 0.245 0.000 0.927 53 K CB -0.489 32.148 32.500 0.228 0.000 0.712 53 K HN 0.435 nan 8.250 nan 0.000 0.441 54 D N -0.177 120.302 120.400 0.131 0.000 2.123 54 D HA -0.157 4.484 4.640 0.001 0.000 0.196 54 D C 1.998 178.304 176.300 0.010 0.000 0.992 54 D CA 0.933 54.968 54.000 0.059 0.000 0.833 54 D CB 0.028 40.875 40.800 0.079 0.000 0.954 54 D HN -0.005 nan 8.370 nan 0.000 0.455 55 R N 0.536 121.073 120.500 0.062 0.000 2.073 55 R HA -0.023 4.317 4.340 0.001 0.000 0.229 55 R C 2.338 178.600 176.300 -0.064 0.000 1.120 55 R CA 0.338 56.399 56.100 -0.065 0.000 0.967 55 R CB -0.864 29.287 30.300 -0.249 0.000 0.862 55 R HN 0.136 nan 8.270 nan 0.000 0.436 56 V N 1.050 120.984 119.914 0.032 0.000 2.490 56 V HA -0.193 3.928 4.120 0.001 0.000 0.250 56 V C 2.365 178.315 176.094 -0.240 0.000 1.061 56 V CA 1.755 64.091 62.300 0.059 0.000 1.064 56 V CB -0.511 31.490 31.823 0.296 0.000 0.670 56 V HN 0.403 nan 8.190 nan 0.000 0.461 57 E N 0.647 120.541 120.200 -0.510 0.000 2.058 57 E HA -0.327 4.023 4.350 0.001 0.000 0.194 57 E C 2.209 178.590 176.600 -0.365 0.000 0.997 57 E CA 1.777 57.659 56.400 -0.865 0.000 0.801 57 E CB -0.021 29.299 29.700 -0.632 0.000 0.746 57 E HN 0.506 nan 8.360 nan 0.000 0.450 58 K N 0.453 120.740 120.400 -0.188 0.000 2.217 58 K HA -0.055 4.265 4.320 0.001 0.000 0.202 58 K C 1.994 178.603 176.600 0.015 0.000 1.051 58 K CA 0.719 56.971 56.287 -0.059 0.000 0.952 58 K CB -0.098 32.375 32.500 -0.046 0.000 0.736 58 K HN 0.155 nan 8.250 nan 0.000 0.453 59 L N -0.242 120.978 121.223 -0.006 0.000 2.072 59 L HA -0.045 4.296 4.340 0.001 0.000 0.205 59 L C 2.443 179.312 176.870 -0.001 0.000 1.079 59 L CA 1.126 56.002 54.840 0.060 0.000 0.752 59 L CB -0.722 41.419 42.059 0.136 0.000 0.906 59 L HN 0.271 nan 8.230 nan 0.000 0.436 60 A N -0.464 122.330 122.820 -0.044 0.000 1.883 60 A HA -0.305 4.016 4.320 0.001 0.000 0.217 60 A C 2.189 179.804 177.584 0.051 0.000 1.186 60 A CA 1.732 53.747 52.037 -0.037 0.000 0.624 60 A CB -0.955 18.002 19.000 -0.071 0.000 0.822 60 A HN 0.422 nan 8.150 nan 0.000 0.444 61 Y N 1.110 121.364 120.300 -0.076 0.000 2.145 61 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 61 Y C 2.089 178.034 175.900 0.076 0.000 1.145 61 Y CA 1.910 59.999 58.100 -0.017 0.000 1.148 61 Y CB -0.361 38.068 38.460 -0.050 0.000 0.981 61 Y HN 0.372 nan 8.280 nan 0.000 0.507 62 D N 0.084 120.559 120.400 0.125 0.000 2.116 62 D HA -0.227 4.414 4.640 0.001 0.000 0.193 62 D C 2.229 178.547 176.300 0.029 0.000 0.998 62 D CA 2.019 56.084 54.000 0.109 0.000 0.836 62 D CB -0.687 40.253 40.800 0.234 0.000 0.951 62 D HN 0.592 nan 8.370 nan 0.000 0.449 63 I N -0.693 119.789 120.570 -0.147 0.000 2.493 63 I HA -0.221 3.950 4.170 0.001 0.000 0.254 63 I C 2.195 178.358 176.117 0.076 0.000 1.160 63 I CA 1.584 62.716 61.300 -0.280 0.000 1.445 63 I CB -0.240 37.474 38.000 -0.476 0.000 1.086 63 I HN -0.024 nan 8.210 nan 0.000 0.433 64 H N 0.770 119.815 119.070 -0.041 0.000 2.326 64 H HA -0.016 4.540 4.556 0.001 0.000 0.301 64 H C 2.351 177.655 175.328 -0.040 0.000 1.081 64 H CA 1.587 57.633 56.048 -0.003 0.000 1.334 64 H CB -0.084 29.633 29.762 -0.074 0.000 1.385 64 H HN 0.111 nan 8.280 nan 0.000 0.504 65 R N -0.329 120.062 120.500 -0.181 0.000 2.083 65 R HA -0.123 4.218 4.340 0.001 0.000 0.237 65 R C 2.346 178.548 176.300 -0.163 0.000 1.137 65 R CA 1.750 57.699 56.100 -0.251 0.000 0.951 65 R CB -0.997 29.152 30.300 -0.252 0.000 0.851 65 R HN 0.485 nan 8.270 nan 0.000 0.434 66 T N -1.332 113.142 114.554 -0.133 0.000 3.163 66 T HA -0.078 4.273 4.350 0.001 0.000 0.260 66 T C 0.539 174.980 174.700 -0.432 0.000 1.156 66 T CA 0.796 62.757 62.100 -0.233 0.000 1.072 66 T CB -0.000 68.742 68.868 -0.210 0.000 0.937 66 T HN 0.257 nan 8.240 nan 0.000 0.528 67 Y N -0.691 119.586 120.300 -0.039 0.000 2.672 67 Y HA 0.409 4.960 4.550 0.001 0.000 0.252 67 Y C 0.137 175.966 175.900 -0.118 0.000 1.132 67 Y CA -1.978 56.071 58.100 -0.086 0.000 1.228 67 Y CB 0.048 38.470 38.460 -0.064 0.000 1.310 67 Y HN 0.222 nan 8.280 nan 0.000 0.549 68 F N 1.618 121.458 119.950 -0.184 0.000 2.629 68 F HA 0.346 4.873 4.527 0.001 0.000 0.377 68 F C 1.505 177.234 175.800 -0.118 0.000 1.101 68 F CA 1.525 59.379 58.000 -0.243 0.000 1.301 68 F CB 0.615 39.369 39.000 -0.409 0.000 1.062 68 F HN 0.371 nan 8.300 nan 0.000 0.583 69 G N 3.324 111.605 108.800 -0.865 0.000 2.175 69 G HA2 -0.282 3.678 3.960 0.001 0.000 0.265 69 G HA3 -0.282 3.678 3.960 0.001 0.000 0.265 69 G C 0.048 174.784 174.900 -0.274 0.000 0.979 69 G CA 0.376 45.091 45.100 -0.641 0.000 0.663 69 G HN 0.656 nan 8.290 nan 0.000 0.533 70 E N 0.899 120.979 120.200 -0.200 0.000 2.199 70 E HA 0.285 4.636 4.350 0.001 0.000 0.265 70 E C 0.356 176.913 176.600 -0.071 0.000 0.882 70 E CA -0.560 55.758 56.400 -0.137 0.000 0.759 70 E CB 1.021 30.576 29.700 -0.241 0.000 1.148 70 E HN 0.703 nan 8.360 nan 0.000 0.412 71 E N 3.601 123.832 120.200 0.051 0.000 2.558 71 E HA 0.025 4.375 4.350 0.001 0.000 0.255 71 E C -0.458 176.285 176.600 0.238 0.000 0.968 71 E CA 0.196 56.720 56.400 0.206 0.000 0.939 71 E CB 0.816 30.762 29.700 0.410 0.000 0.921 71 E HN 0.272 nan 8.360 nan 0.000 0.477 72 L N 4.816 126.152 121.223 0.187 0.000 2.296 72 L HA 0.313 4.654 4.340 0.001 0.000 0.286 72 L C -0.719 176.297 176.870 0.243 0.000 1.023 72 L CA -0.762 54.116 54.840 0.063 0.000 0.812 72 L CB 1.057 42.984 42.059 -0.219 0.000 1.223 72 L HN 0.739 nan 8.230 nan 0.000 0.421 73 H N 6.464 125.625 119.070 0.152 0.000 2.511 73 H HA 0.323 4.879 4.556 0.001 0.000 0.328 73 H C -0.501 174.926 175.328 0.165 0.000 1.044 73 H CA -0.545 55.688 56.048 0.308 0.000 1.212 73 H CB 2.763 32.760 29.762 0.392 0.000 1.428 73 H HN 0.520 nan 8.280 nan 0.000 0.483 74 I N 6.078 126.820 120.570 0.286 0.000 2.328 74 I HA 0.166 4.337 4.170 0.001 0.000 0.287 74 I C -0.538 175.667 176.117 0.147 0.000 1.012 74 I CA -0.678 60.720 61.300 0.164 0.000 1.195 74 I CB 0.660 38.689 38.000 0.049 0.000 1.350 74 I HN 0.475 nan 8.210 nan 0.000 0.464 75 I N 9.078 129.683 120.570 0.060 0.000 2.301 75 I HA 0.221 4.392 4.170 0.001 0.000 0.292 75 I C -0.615 175.382 176.117 -0.199 0.000 1.046 75 I CA -0.069 61.216 61.300 -0.025 0.000 1.282 75 I CB 0.815 38.861 38.000 0.077 0.000 1.409 75 I HN 0.778 nan 8.210 nan 0.000 0.484 76 C N 8.527 127.495 119.300 -0.553 0.000 2.369 76 C HA 0.507 4.968 4.460 0.001 0.000 0.358 76 C C 0.426 175.242 174.990 -0.291 0.000 1.274 76 C CA -0.755 57.871 59.018 -0.653 0.000 1.935 76 C CB -0.621 26.244 27.740 -1.458 0.000 2.431 76 C HN 0.691 nan 8.230 nan 0.000 0.545 77 I N 7.771 128.256 120.570 -0.142 0.000 2.291 77 I HA 0.185 4.355 4.170 0.001 0.000 0.292 77 I C 0.219 176.318 176.117 -0.029 0.000 1.064 77 I CA -0.130 61.131 61.300 -0.066 0.000 1.269 77 I CB 0.438 38.421 38.000 -0.027 0.000 1.418 77 I HN 0.564 nan 8.210 nan 0.000 0.485 78 L N 8.556 129.770 121.223 -0.014 0.000 2.678 78 L HA -0.121 4.220 4.340 0.001 0.000 0.285 78 L C 1.318 178.192 176.870 0.008 0.000 1.233 78 L CA 0.714 55.558 54.840 0.006 0.000 0.920 78 L CB -0.293 41.780 42.059 0.023 0.000 1.176 78 L HN 0.768 nan 8.230 nan 0.000 0.495 79 K N 2.174 122.581 120.400 0.011 0.000 10.072 79 K HA -0.241 4.080 4.320 0.001 0.000 0.514 79 K C 1.517 178.129 176.600 0.020 0.000 0.380 79 K CA 1.440 57.734 56.287 0.013 0.000 1.951 79 K CB -1.676 30.829 32.500 0.009 0.000 0.727 79 K HN 0.906 nan 8.250 nan 0.000 1.125 80 G N 0.994 109.810 108.800 0.027 0.000 2.556 80 G HA2 -0.328 3.633 3.960 0.001 0.000 0.220 80 G HA3 -0.328 3.633 3.960 0.001 0.000 0.220 80 G C 1.207 176.125 174.900 0.031 0.000 1.156 80 G CA 2.403 47.523 45.100 0.033 0.000 0.766 80 G HN 0.610 nan 8.290 nan 0.000 0.583 81 S N 0.329 116.063 115.700 0.058 0.000 2.634 81 S HA 0.196 4.667 4.470 0.001 0.000 0.221 81 S C 1.925 176.610 174.600 0.142 0.000 0.952 81 S CA 0.488 58.757 58.200 0.115 0.000 0.930 81 S CB 0.267 63.554 63.200 0.146 0.000 0.780 81 S HN 0.444 nan 8.310 nan 0.000 0.498 82 R N 2.044 122.605 120.500 0.102 0.000 2.097 82 R HA -0.106 4.235 4.340 0.001 0.000 0.236 82 R C 2.114 178.516 176.300 0.170 0.000 1.135 82 R CA 2.281 58.467 56.100 0.144 0.000 0.934 82 R CB -1.609 28.750 30.300 0.098 0.000 0.846 82 R HN 0.475 nan 8.270 nan 0.000 0.431 83 G N 0.510 109.373 108.800 0.106 0.000 2.459 83 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 83 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 83 G C 1.426 176.420 174.900 0.157 0.000 1.183 83 G CA 0.814 45.971 45.100 0.094 0.000 0.776 83 G HN 0.459 nan 8.290 nan 0.000 0.552 84 F N 1.259 121.227 119.950 0.031 0.000 2.102 84 F HA 0.007 4.534 4.527 0.001 0.000 0.298 84 F C 2.149 177.998 175.800 0.082 0.000 1.105 84 F CA 1.049 59.085 58.000 0.060 0.000 1.239 84 F CB -0.819 38.221 39.000 0.065 0.000 0.991 84 F HN 0.149 nan 8.300 nan 0.000 0.474 85 F N 2.130 121.897 119.950 -0.305 0.000 2.025 85 F HA -0.300 4.228 4.527 0.001 0.000 0.297 85 F C 2.302 177.911 175.800 -0.318 0.000 1.132 85 F CA 2.463 60.210 58.000 -0.421 0.000 1.191 85 F CB -1.187 37.675 39.000 -0.231 0.000 0.963 85 F HN -0.018 nan 8.300 nan 0.000 0.481 86 N N 0.679 119.271 118.700 -0.180 0.000 2.258 86 N HA -0.175 4.566 4.740 0.001 0.000 0.187 86 N C 1.811 177.154 175.510 -0.278 0.000 1.012 86 N CA 1.205 54.085 53.050 -0.283 0.000 0.870 86 N CB -0.504 37.965 38.487 -0.029 0.000 0.977 86 N HN 0.283 nan 8.380 nan 0.000 0.434 87 L N 0.421 121.550 121.223 -0.157 0.000 2.179 87 L HA 0.032 4.372 4.340 0.001 0.000 0.208 87 L C 2.040 178.860 176.870 -0.083 0.000 1.096 87 L CA 0.749 55.536 54.840 -0.089 0.000 0.779 87 L CB -1.115 41.032 42.059 0.148 0.000 0.922 87 L HN 0.072 nan 8.230 nan 0.000 0.443 88 L N 0.156 121.234 121.223 -0.241 0.000 1.961 88 L HA -0.188 4.152 4.340 0.001 0.000 0.210 88 L C 2.428 179.077 176.870 -0.368 0.000 1.072 88 L CA 2.023 56.689 54.840 -0.289 0.000 0.749 88 L CB -0.768 40.952 42.059 -0.565 0.000 0.889 88 L HN 0.361 nan 8.230 nan 0.000 0.432 89 I N -3.126 117.000 120.570 -0.739 0.000 2.800 89 I HA -0.201 3.970 4.170 0.001 0.000 0.266 89 I C 1.909 177.829 176.117 -0.327 0.000 1.249 89 I CA 1.776 62.572 61.300 -0.841 0.000 1.458 89 I CB -0.600 36.462 38.000 -1.563 0.000 1.093 89 I HN 0.333 nan 8.210 nan 0.000 0.466 90 D N 0.581 120.805 120.400 -0.295 0.000 2.149 90 D HA -0.180 4.461 4.640 0.001 0.000 0.206 90 D C 1.976 178.166 176.300 -0.184 0.000 0.967 90 D CA 1.419 55.272 54.000 -0.246 0.000 0.848 90 D CB -0.237 40.347 40.800 -0.360 0.000 0.998 90 D HN 0.407 nan 8.370 nan 0.000 0.474 91 Y N -0.043 120.178 120.300 -0.131 0.000 2.293 91 Y HA -0.010 4.541 4.550 0.002 0.000 0.291 91 Y C 2.050 177.896 175.900 -0.089 0.000 1.137 91 Y CA 0.386 58.425 58.100 -0.103 0.000 1.202 91 Y CB -0.262 38.150 38.460 -0.080 0.000 0.990 91 Y HN 0.081 nan 8.280 nan 0.000 0.537 92 L N -0.343 120.942 121.223 0.103 0.000 2.017 92 L HA -0.211 4.130 4.340 0.001 0.000 0.208 92 L C 2.546 179.481 176.870 0.108 0.000 1.073 92 L CA 1.925 56.827 54.840 0.103 0.000 0.745 92 L CB -1.714 40.400 42.059 0.090 0.000 0.894 92 L HN 0.209 nan 8.230 nan 0.000 0.432 93 A N -1.366 121.527 122.820 0.121 0.000 1.865 93 A HA -0.310 4.010 4.320 0.001 0.000 0.217 93 A C 2.485 180.025 177.584 -0.073 0.000 1.191 93 A CA 2.830 54.891 52.037 0.040 0.000 0.623 93 A CB -1.228 17.798 19.000 0.042 0.000 0.826 93 A HN 0.476 nan 8.150 nan 0.000 0.444 94 T N -0.756 113.719 114.554 -0.132 0.000 2.708 94 T HA -0.136 4.215 4.350 0.001 0.000 0.266 94 T C 1.817 176.291 174.700 -0.376 0.000 1.037 94 T CA 1.696 63.600 62.100 -0.327 0.000 1.146 94 T CB -0.514 68.096 68.868 -0.430 0.000 0.865 94 T HN 0.354 nan 8.240 nan 0.000 0.435 95 I N 0.678 121.142 120.570 -0.178 0.000 2.264 95 I HA -0.190 3.981 4.170 0.001 0.000 0.248 95 I C 2.975 179.005 176.117 -0.145 0.000 1.111 95 I CA 1.690 62.896 61.300 -0.156 0.000 1.382 95 I CB -0.450 37.450 38.000 -0.166 0.000 1.060 95 I HN 0.469 nan 8.210 nan 0.000 0.418 96 Q N 1.037 120.801 119.800 -0.060 0.000 2.123 96 Q HA -0.244 4.097 4.340 0.001 0.000 0.199 96 Q C 2.231 178.276 176.000 0.075 0.000 0.966 96 Q CA 1.376 57.239 55.803 0.100 0.000 0.845 96 Q CB 0.060 28.898 28.738 0.167 0.000 0.907 96 Q HN 0.393 nan 8.270 nan 0.000 0.439 97 K N -0.471 119.915 120.400 -0.022 0.000 2.097 97 K HA -0.164 4.156 4.320 0.001 0.000 0.206 97 K C 0.924 177.646 176.600 0.203 0.000 1.049 97 K CA 1.243 57.545 56.287 0.026 0.000 0.933 97 K CB 0.046 32.496 32.500 -0.083 0.000 0.717 97 K HN 0.205 nan 8.250 nan 0.000 0.442 98 Y N 0.422 120.734 120.300 0.019 0.000 2.457 98 Y HA 0.121 4.671 4.550 0.001 0.000 0.263 98 Y C 2.154 178.059 175.900 0.009 0.000 1.164 98 Y CA 0.028 58.134 58.100 0.010 0.000 1.274 98 Y CB -0.338 38.121 38.460 -0.000 0.000 1.097 98 Y HN 0.170 nan 8.280 nan 0.000 0.523 99 S N -0.795 114.992 115.700 0.145 0.000 2.402 99 S HA -0.008 4.462 4.470 0.001 0.000 0.229 99 S C 2.189 176.829 174.600 0.067 0.000 1.021 99 S CA 0.951 59.199 58.200 0.079 0.000 0.974 99 S CB -0.769 62.453 63.200 0.036 0.000 0.800 99 S HN 0.558 nan 8.310 nan 0.000 0.484 100 G N 1.192 110.048 108.800 0.094 0.000 2.175 100 G HA2 -0.342 3.618 3.960 0.001 0.000 0.265 100 G HA3 -0.342 3.618 3.960 0.001 0.000 0.265 100 G C 0.151 175.097 174.900 0.078 0.000 0.979 100 G CA 0.485 45.630 45.100 0.075 0.000 0.663 100 G HN 0.785 nan 8.290 nan 0.000 0.533 101 R N 0.734 121.295 120.500 0.100 0.000 2.320 101 R HA 0.505 4.846 4.340 0.001 0.000 0.319 101 R C -0.074 176.447 176.300 0.368 0.000 0.969 101 R CA -0.667 55.517 56.100 0.141 0.000 0.857 101 R CB 0.563 30.804 30.300 -0.098 0.000 1.160 101 R HN 0.315 nan 8.270 nan 0.000 0.491 102 E N 2.047 122.409 120.200 0.270 0.000 2.338 102 E HA 0.199 4.550 4.350 0.001 0.000 0.272 102 E C -0.578 176.117 176.600 0.159 0.000 1.029 102 E CA -0.501 56.032 56.400 0.221 0.000 0.872 102 E CB 1.567 31.331 29.700 0.107 0.000 1.015 102 E HN 0.313 nan 8.360 nan 0.000 0.417 103 S N 1.329 117.043 115.700 0.023 0.000 2.607 103 S HA 0.502 4.973 4.470 0.001 0.000 0.303 103 S C -0.010 174.525 174.600 -0.107 0.000 1.086 103 S CA -0.301 57.758 58.200 -0.235 0.000 0.995 103 S CB 0.847 63.788 63.200 -0.431 0.000 1.084 103 S HN 0.558 nan 8.310 nan 0.000 0.507 104 S N 1.728 117.357 115.700 -0.117 0.000 2.601 104 S HA 0.407 4.877 4.470 0.001 0.000 0.244 104 S C -0.092 174.465 174.600 -0.072 0.000 1.001 104 S CA -0.388 57.773 58.200 -0.065 0.000 0.984 104 S CB -0.035 63.139 63.200 -0.044 0.000 0.842 104 S HN 0.885 nan 8.310 nan 0.000 0.474 105 V N 1.356 121.201 119.914 -0.114 0.000 2.925 105 V HA 0.647 4.768 4.120 0.001 0.000 0.311 105 V C -2.881 173.110 176.094 -0.173 0.000 1.104 105 V CA -2.372 59.870 62.300 -0.097 0.000 0.954 105 V CB 2.120 33.911 31.823 -0.054 0.000 1.022 105 V HN 0.105 nan 8.190 nan 0.000 0.427 106 P HA 0.288 nan 4.420 nan 0.000 0.271 106 P C -2.380 174.672 177.300 -0.413 0.000 1.233 106 P CA -1.235 61.590 63.100 -0.459 0.000 0.789 106 P CB -0.150 31.036 31.700 -0.856 0.000 0.951 107 P HA 0.028 nan 4.420 nan 0.000 0.230 107 P C -0.171 177.110 177.300 -0.031 0.000 1.158 107 P CA 1.078 64.083 63.100 -0.158 0.000 0.769 107 P CB -0.244 31.429 31.700 -0.045 0.000 0.807 108 F N -4.360 115.387 119.950 -0.339 0.000 3.032 108 F HA 0.574 5.102 4.527 0.001 0.000 0.331 108 F C -2.037 173.435 175.800 -0.547 0.000 1.125 108 F CA -1.840 55.971 58.000 -0.314 0.000 0.873 108 F CB 0.075 38.947 39.000 -0.212 0.000 1.374 108 F HN -0.399 nan 8.300 nan 0.000 0.452 109 F N 1.181 121.193 119.950 0.103 0.000 2.557 109 F HA 0.473 5.001 4.527 0.001 0.000 0.316 109 F C -0.391 175.420 175.800 0.019 0.000 1.141 109 F CA -0.678 57.258 58.000 -0.107 0.000 0.922 109 F CB 2.171 40.858 39.000 -0.522 0.000 1.194 109 F HN 0.676 nan 8.300 nan 0.000 0.443 110 E N 3.327 123.628 120.200 0.168 0.000 2.248 110 E HA 0.576 4.927 4.350 0.001 0.000 0.272 110 E C -1.305 175.099 176.600 -0.326 0.000 1.008 110 E CA -0.672 55.765 56.400 0.062 0.000 0.856 110 E CB 2.045 31.911 29.700 0.276 0.000 1.120 110 E HN 0.581 nan 8.360 nan 0.000 0.397 111 H N 0.761 119.734 119.070 -0.162 0.000 3.079 111 H HA 0.260 4.816 4.556 0.001 0.000 0.356 111 H C -1.478 173.615 175.328 -0.391 0.000 1.221 111 H CA -0.625 55.405 56.048 -0.030 0.000 1.185 111 H CB 1.285 31.168 29.762 0.203 0.000 1.882 111 H HN 0.536 nan 8.280 nan 0.000 0.543 112 Y N 0.299 120.658 120.300 0.098 0.000 2.485 112 Y HA 0.445 4.996 4.550 0.001 0.000 0.345 112 Y C 0.246 176.142 175.900 -0.006 0.000 0.998 112 Y CA -0.934 57.143 58.100 -0.037 0.000 1.059 112 Y CB 2.120 40.527 38.460 -0.089 0.000 1.234 112 Y HN 0.346 nan 8.280 nan 0.000 0.461 113 V N 0.157 120.111 119.914 0.067 0.000 2.769 113 V HA 0.749 4.869 4.120 0.001 0.000 0.312 113 V C -0.429 175.645 176.094 -0.033 0.000 1.061 113 V CA -1.311 60.980 62.300 -0.015 0.000 0.931 113 V CB 1.939 33.671 31.823 -0.153 0.000 1.010 113 V HN 0.765 nan 8.190 nan 0.000 0.433 114 R N 1.822 122.294 120.500 -0.048 0.000 2.797 114 R HA 0.742 5.083 4.340 0.001 0.000 0.251 114 R C -1.273 174.989 176.300 -0.063 0.000 1.107 114 R CA -0.845 55.232 56.100 -0.039 0.000 1.084 114 R CB 1.476 31.763 30.300 -0.021 0.000 1.205 114 R HN 0.545 nan 8.270 nan 0.000 0.515 128 T N 1.672 116.360 114.554 0.223 0.000 2.929 128 T HA 0.570 4.920 4.350 0.001 0.000 0.284 128 T C -0.248 174.452 174.700 0.000 0.000 1.014 128 T CA -0.367 61.825 62.100 0.153 0.000 1.051 128 T CB 2.192 71.160 68.868 0.166 0.000 1.028 128 T HN 0.416 nan 8.240 nan 0.000 0.485 129 V N 3.671 123.514 119.914 -0.119 0.000 2.924 129 V HA 0.461 4.582 4.120 0.001 0.000 0.305 129 V C -0.198 175.771 176.094 -0.208 0.000 1.073 129 V CA -0.322 61.799 62.300 -0.298 0.000 1.098 129 V CB 0.362 31.698 31.823 -0.812 0.000 1.000 129 V HN 0.776 nan 8.190 nan 0.000 0.484 130 L N 5.566 126.680 121.223 -0.181 0.000 2.504 130 L HA 0.395 4.736 4.340 0.001 0.000 0.249 130 L C 0.487 177.313 176.870 -0.073 0.000 1.120 130 L CA 0.149 54.939 54.840 -0.084 0.000 0.997 130 L CB 0.731 42.761 42.059 -0.048 0.000 1.349 130 L HN 1.018 nan 8.230 nan 0.000 0.439 131 S N 0.989 116.662 115.700 -0.045 0.000 2.707 131 S HA 0.376 4.846 4.470 0.001 0.000 0.276 131 S C -0.218 174.420 174.600 0.064 0.000 1.179 131 S CA -0.510 57.716 58.200 0.042 0.000 0.992 131 S CB 1.635 64.958 63.200 0.205 0.000 1.030 131 S HN 0.511 nan 8.310 nan 0.000 0.554 132 D N 0.085 120.529 120.400 0.075 0.000 2.589 132 D HA 0.228 4.869 4.640 0.001 0.000 0.268 132 D C -0.990 175.332 176.300 0.037 0.000 1.182 132 D CA -0.343 53.682 54.000 0.043 0.000 1.087 132 D CB 0.658 41.476 40.800 0.030 0.000 1.186 132 D HN 0.688 nan 8.370 nan 0.000 0.620 133 D N 0.260 120.658 120.400 -0.004 0.000 2.531 133 D HA -0.074 4.567 4.640 0.001 0.000 0.239 133 D C 0.744 177.002 176.300 -0.069 0.000 1.144 133 D CA 0.524 54.505 54.000 -0.031 0.000 0.869 133 D CB 0.323 41.089 40.800 -0.056 0.000 1.160 133 D HN 0.196 nan 8.370 nan 0.000 0.484 134 L N 3.283 124.489 121.223 -0.028 0.000 2.592 134 L HA 0.018 4.359 4.340 0.001 0.000 0.227 134 L C 2.302 179.073 176.870 -0.166 0.000 1.127 134 L CA 0.140 54.957 54.840 -0.038 0.000 0.884 134 L CB -0.399 41.764 42.059 0.174 0.000 1.065 134 L HN 0.549 nan 8.230 nan 0.000 0.457 135 S N 1.123 116.731 115.700 -0.153 0.000 2.389 135 S HA -0.314 4.157 4.470 0.001 0.000 0.231 135 S C 2.012 176.467 174.600 -0.242 0.000 1.052 135 S CA 1.567 59.677 58.200 -0.150 0.000 1.053 135 S CB -0.368 62.767 63.200 -0.107 0.000 0.886 135 S HN 0.497 nan 8.310 nan 0.000 0.456 136 I N -0.260 120.067 120.570 -0.404 0.000 2.367 136 I HA -0.226 3.944 4.170 0.001 0.000 0.256 136 I C 1.063 176.850 176.117 -0.549 0.000 1.132 136 I CA 1.648 62.635 61.300 -0.521 0.000 1.397 136 I CB -0.200 37.349 38.000 -0.751 0.000 1.074 136 I HN 0.372 nan 8.210 nan 0.000 0.435 137 F N 0.187 120.006 119.950 -0.220 0.000 2.754 137 F HA 0.179 4.706 4.527 0.001 0.000 0.297 137 F C 1.387 177.059 175.800 -0.214 0.000 1.122 137 F CA -0.306 57.535 58.000 -0.265 0.000 1.400 137 F CB -0.782 38.076 39.000 -0.236 0.000 1.117 137 F HN -0.122 nan 8.300 nan 0.000 0.587 138 R N 1.685 122.169 120.500 -0.026 0.000 2.523 138 R HA -0.089 4.251 4.340 0.001 0.000 0.281 138 R C 0.400 176.668 176.300 -0.053 0.000 0.969 138 R CA 0.983 57.056 56.100 -0.045 0.000 1.093 138 R CB -0.281 29.984 30.300 -0.059 0.000 0.917 138 R HN 0.257 nan 8.270 nan 0.000 0.408 139 D N 0.535 120.904 120.400 -0.050 0.000 2.946 139 D HA -0.178 4.463 4.640 0.001 0.000 0.202 139 D C -0.681 175.601 176.300 -0.030 0.000 1.068 139 D CA 1.458 55.434 54.000 -0.040 0.000 1.011 139 D CB -0.538 40.246 40.800 -0.027 0.000 1.105 139 D HN 0.447 nan 8.370 nan 0.000 0.425 140 K N 0.288 120.656 120.400 -0.054 0.000 2.098 140 K HA 0.320 4.641 4.320 0.001 0.000 0.257 140 K C 0.220 176.809 176.600 -0.018 0.000 0.999 140 K CA -0.221 56.042 56.287 -0.039 0.000 0.924 140 K CB 0.608 32.995 32.500 -0.188 0.000 1.028 140 K HN 0.118 nan 8.250 nan 0.000 0.466 141 H N 0.748 119.849 119.070 0.051 0.000 2.723 141 H HA 0.209 4.766 4.556 0.001 0.000 0.294 141 H C -0.983 174.363 175.328 0.031 0.000 1.079 141 H CA -0.231 55.879 56.048 0.102 0.000 1.411 141 H CB 1.157 31.025 29.762 0.177 0.000 1.439 141 H HN 0.116 nan 8.280 nan 0.000 0.474 142 V N 7.267 127.201 119.914 0.034 0.000 2.409 142 V HA 0.240 4.361 4.120 0.001 0.000 0.291 142 V C -1.044 175.064 176.094 0.024 0.000 1.020 142 V CA -0.790 61.474 62.300 -0.059 0.000 0.848 142 V CB 1.553 33.188 31.823 -0.314 0.000 0.990 142 V HN 0.470 nan 8.190 nan 0.000 0.430 143 L N 8.088 129.321 121.223 0.017 0.000 2.287 143 L HA 0.675 5.016 4.340 0.001 0.000 0.287 143 L C -0.578 176.340 176.870 0.079 0.000 1.022 143 L CA 0.171 55.064 54.840 0.087 0.000 0.814 143 L CB 1.353 43.407 42.059 -0.008 0.000 1.217 143 L HN 0.646 nan 8.230 nan 0.000 0.420 144 I N 5.588 126.239 120.570 0.134 0.000 2.392 144 I HA 0.460 4.631 4.170 0.001 0.000 0.295 144 I C -0.371 175.833 176.117 0.145 0.000 0.985 144 I CA -0.784 60.596 61.300 0.135 0.000 1.221 144 I CB 1.877 39.995 38.000 0.198 0.000 1.366 144 I HN 0.519 nan 8.210 nan 0.000 0.467 145 V N 4.584 124.561 119.914 0.104 0.000 2.495 145 V HA 0.640 4.761 4.120 0.001 0.000 0.298 145 V C -0.662 175.549 176.094 0.195 0.000 1.031 145 V CA -0.167 62.221 62.300 0.146 0.000 0.871 145 V CB 1.717 33.573 31.823 0.056 0.000 0.988 145 V HN 0.704 nan 8.190 nan 0.000 0.432 146 E N 3.261 123.650 120.200 0.316 0.000 2.343 146 E HA 0.330 4.681 4.350 0.001 0.000 0.270 146 E C -0.337 176.465 176.600 0.337 0.000 0.895 146 E CA -0.226 56.336 56.400 0.269 0.000 0.767 146 E CB 2.361 32.175 29.700 0.191 0.000 1.248 146 E HN 0.956 nan 8.360 nan 0.000 0.440 147 D N 1.061 121.614 120.400 0.255 0.000 2.183 147 D HA 0.044 4.685 4.640 0.001 0.000 0.203 147 D C 1.004 177.477 176.300 0.289 0.000 0.969 147 D CA 0.685 54.832 54.000 0.245 0.000 0.842 147 D CB 1.105 42.009 40.800 0.175 0.000 0.957 147 D HN 0.308 nan 8.370 nan 0.000 0.484 148 I N -0.389 120.313 120.570 0.219 0.000 2.746 148 I HA 0.087 4.258 4.170 0.001 0.000 0.290 148 I C -1.805 174.366 176.117 0.090 0.000 1.600 148 I CA -1.029 60.351 61.300 0.133 0.000 1.019 148 I CB 2.423 40.476 38.000 0.089 0.000 1.426 148 I HN -0.207 nan 8.210 nan 0.000 0.460 149 V N 6.458 126.407 119.914 0.060 0.000 2.267 149 V HA 0.235 4.355 4.120 0.001 0.000 0.254 149 V C 0.845 176.955 176.094 0.027 0.000 1.144 149 V CA 0.173 62.502 62.300 0.048 0.000 0.992 149 V CB 0.534 32.379 31.823 0.037 0.000 1.199 149 V HN 0.841 nan 8.190 nan 0.000 0.493 150 D N 3.180 123.596 120.400 0.027 0.000 2.154 150 D HA -0.113 4.528 4.640 0.001 0.000 0.190 150 D C 0.938 177.246 176.300 0.014 0.000 1.003 150 D CA 2.258 56.260 54.000 0.004 0.000 0.849 150 D CB 0.391 41.202 40.800 0.018 0.000 0.942 150 D HN 0.709 nan 8.370 nan 0.000 0.446 151 T N -3.603 110.978 114.554 0.045 0.000 2.711 151 T HA 0.472 4.823 4.350 0.001 0.000 0.302 151 T C 0.731 175.481 174.700 0.084 0.000 1.373 151 T CA 0.007 62.143 62.100 0.059 0.000 1.000 151 T CB 1.303 70.213 68.868 0.069 0.000 1.483 151 T HN -0.078 nan 8.240 nan 0.000 0.499 152 G N 0.213 109.071 108.800 0.096 0.000 2.494 152 G HA2 0.065 4.025 3.960 0.001 0.000 0.216 152 G HA3 0.065 4.025 3.960 0.001 0.000 0.216 152 G C 1.243 176.222 174.900 0.132 0.000 1.140 152 G CA 0.563 45.721 45.100 0.097 0.000 0.801 152 G HN 0.580 nan 8.290 nan 0.000 0.536 153 F N 2.689 122.670 119.950 0.053 0.000 2.024 153 F HA -0.300 4.227 4.527 0.001 0.000 0.296 153 F C 3.017 178.869 175.800 0.086 0.000 1.137 153 F CA 2.960 60.997 58.000 0.062 0.000 1.200 153 F CB -0.850 38.178 39.000 0.046 0.000 0.954 153 F HN 0.201 nan 8.300 nan 0.000 0.497 154 T N 0.032 114.583 114.554 -0.005 0.000 2.624 154 T HA -0.256 4.095 4.350 0.001 0.000 0.268 154 T C 1.971 176.633 174.700 -0.064 0.000 1.041 154 T CA 2.073 64.111 62.100 -0.103 0.000 1.159 154 T CB -0.787 68.153 68.868 0.120 0.000 0.863 154 T HN 0.202 nan 8.240 nan 0.000 0.434 155 L N 1.862 123.116 121.223 0.052 0.000 2.017 155 L HA 0.026 4.366 4.340 0.001 0.000 0.208 155 L C 3.260 180.249 176.870 0.198 0.000 1.073 155 L CA 2.510 57.453 54.840 0.173 0.000 0.745 155 L CB -1.896 40.255 42.059 0.152 0.000 0.894 155 L HN 0.744 nan 8.230 nan 0.000 0.432 156 T N -1.983 112.624 114.554 0.089 0.000 2.777 156 T HA -0.214 4.136 4.350 0.001 0.000 0.266 156 T C 1.747 176.426 174.700 -0.035 0.000 1.040 156 T CA 1.422 63.577 62.100 0.091 0.000 1.141 156 T CB -0.174 68.735 68.868 0.068 0.000 0.868 156 T HN 0.410 nan 8.240 nan 0.000 0.444 157 E N 0.547 120.630 120.200 -0.196 0.000 2.031 157 E HA -0.138 4.212 4.350 0.001 0.000 0.193 157 E C 1.928 178.492 176.600 -0.060 0.000 0.994 157 E CA 1.337 57.597 56.400 -0.234 0.000 0.800 157 E CB -1.126 28.217 29.700 -0.594 0.000 0.752 157 E HN 0.454 nan 8.360 nan 0.000 0.447 158 F N 1.432 121.277 119.950 -0.175 0.000 2.126 158 F HA 0.022 4.549 4.527 0.001 0.000 0.299 158 F C 2.184 177.900 175.800 -0.140 0.000 1.096 158 F CA 1.970 59.904 58.000 -0.111 0.000 1.255 158 F CB -0.887 38.074 39.000 -0.065 0.000 0.997 158 F HN 0.183 nan 8.300 nan 0.000 0.479 159 G N -0.266 108.381 108.800 -0.255 0.000 2.442 159 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 159 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 159 G C 1.650 176.237 174.900 -0.522 0.000 1.141 159 G CA 0.779 45.476 45.100 -0.673 0.000 0.763 159 G HN 0.288 nan 8.290 nan 0.000 0.554 160 E N 0.642 120.669 120.200 -0.288 0.000 2.031 160 E HA -0.080 4.271 4.350 0.001 0.000 0.193 160 E C 2.770 179.239 176.600 -0.218 0.000 0.994 160 E CA 0.550 56.827 56.400 -0.205 0.000 0.800 160 E CB -0.313 29.321 29.700 -0.111 0.000 0.752 160 E HN 0.327 nan 8.360 nan 0.000 0.447 161 R N 0.165 120.539 120.500 -0.209 0.000 2.094 161 R HA -0.175 4.166 4.340 0.001 0.000 0.239 161 R C 2.381 178.523 176.300 -0.264 0.000 1.137 161 R CA 0.909 56.901 56.100 -0.179 0.000 0.943 161 R CB -0.710 29.535 30.300 -0.091 0.000 0.850 161 R HN 0.163 nan 8.270 nan 0.000 0.433 162 L N 1.828 122.760 121.223 -0.484 0.000 1.956 162 L HA -0.218 4.122 4.340 0.001 0.000 0.216 162 L C 2.161 178.848 176.870 -0.305 0.000 1.073 162 L CA 1.868 56.430 54.840 -0.462 0.000 0.762 162 L CB -1.008 40.639 42.059 -0.688 0.000 0.889 162 L HN 0.166 nan 8.230 nan 0.000 0.433 163 K N -0.700 119.499 120.400 -0.334 0.000 2.228 163 K HA -0.219 4.102 4.320 0.001 0.000 0.205 163 K C 1.942 178.447 176.600 -0.160 0.000 1.045 163 K CA 1.345 57.487 56.287 -0.240 0.000 0.931 163 K CB -0.385 31.974 32.500 -0.234 0.000 0.727 163 K HN 0.401 nan 8.250 nan 0.000 0.458 164 A N 1.469 124.201 122.820 -0.147 0.000 1.933 164 A HA -0.127 4.194 4.320 0.001 0.000 0.218 164 A C 2.319 179.853 177.584 -0.083 0.000 1.175 164 A CA 1.790 53.768 52.037 -0.099 0.000 0.628 164 A CB -0.649 18.301 19.000 -0.084 0.000 0.814 164 A HN 0.239 nan 8.150 nan 0.000 0.444 165 V N -3.124 116.738 119.914 -0.087 0.000 3.573 165 V HA 0.458 4.579 4.120 0.001 0.000 0.270 165 V C 1.129 177.183 176.094 -0.067 0.000 1.221 165 V CA 0.296 62.558 62.300 -0.064 0.000 1.163 165 V CB -1.433 30.366 31.823 -0.041 0.000 0.847 165 V HN 1.620 nan 8.190 nan 0.000 0.468 166 G N 1.694 110.442 108.800 -0.088 0.000 2.438 166 G HA2 -0.160 3.800 3.960 0.001 0.000 0.272 166 G HA3 -0.160 3.800 3.960 0.001 0.000 0.272 166 G C -1.931 172.918 174.900 -0.086 0.000 0.991 166 G CA -0.013 45.036 45.100 -0.085 0.000 1.348 166 G HN 0.606 nan 8.290 nan 0.000 0.483 167 P HA 0.245 nan 4.420 nan 0.000 0.278 167 P C 0.838 178.062 177.300 -0.127 0.000 1.266 167 P CA -0.618 62.414 63.100 -0.114 0.000 0.807 167 P CB 1.126 32.729 31.700 -0.162 0.000 1.094 168 K N -0.472 119.834 120.400 -0.158 0.000 2.296 168 K HA 0.047 4.367 4.320 0.001 0.000 0.200 168 K C 0.316 176.751 176.600 -0.273 0.000 1.048 168 K CA 0.852 57.009 56.287 -0.217 0.000 0.966 168 K CB 0.105 32.424 32.500 -0.302 0.000 0.754 168 K HN 0.675 nan 8.250 nan 0.000 0.466 169 S N -1.242 114.319 115.700 -0.231 0.000 2.683 169 S HA 0.376 4.847 4.470 0.001 0.000 0.278 169 S C -1.159 173.410 174.600 -0.051 0.000 1.059 169 S CA -1.099 57.027 58.200 -0.124 0.000 0.847 169 S CB 1.084 64.229 63.200 -0.091 0.000 1.078 169 S HN 0.014 nan 8.310 nan 0.000 0.456 170 M N 1.341 120.961 119.600 0.034 0.000 2.224 170 M HA 0.582 5.063 4.480 0.001 0.000 0.281 170 M C -0.759 175.689 176.300 0.246 0.000 1.025 170 M CA -0.197 55.154 55.300 0.086 0.000 0.954 170 M CB 2.505 35.104 32.600 -0.002 0.000 1.639 170 M HN 0.830 nan 8.290 nan 0.000 0.461 171 R N 2.369 123.028 120.500 0.265 0.000 2.808 171 R HA 0.783 5.124 4.340 0.001 0.000 0.272 171 R C -1.512 174.936 176.300 0.246 0.000 0.995 171 R CA -0.679 55.580 56.100 0.264 0.000 0.917 171 R CB 2.419 32.954 30.300 0.391 0.000 1.217 171 R HN 0.636 nan 8.270 nan 0.000 0.471 172 I N 1.400 122.069 120.570 0.165 0.000 2.474 172 I HA 0.541 4.712 4.170 0.001 0.000 0.294 172 I C -0.440 175.838 176.117 0.270 0.000 1.005 172 I CA -0.872 60.526 61.300 0.164 0.000 1.113 172 I CB 2.080 40.082 38.000 0.004 0.000 1.289 172 I HN 0.581 nan 8.210 nan 0.000 0.436 173 A N 3.873 126.889 122.820 0.327 0.000 2.331 173 A HA 0.778 5.098 4.320 0.001 0.000 0.320 173 A C -0.469 177.376 177.584 0.435 0.000 1.138 173 A CA -0.506 51.796 52.037 0.442 0.000 0.790 173 A CB 1.678 20.946 19.000 0.447 0.000 1.206 173 A HN 0.648 nan 8.150 nan 0.000 0.470 174 T N 1.803 116.550 114.554 0.321 0.000 2.933 174 T HA 0.419 4.769 4.350 0.001 0.000 0.305 174 T C 0.563 175.207 174.700 -0.092 0.000 1.092 174 T CA -0.406 61.809 62.100 0.192 0.000 1.008 174 T CB 0.996 69.942 68.868 0.130 0.000 1.102 174 T HN 0.644 nan 8.240 nan 0.000 0.469 175 L N 5.456 126.452 121.223 -0.378 0.000 2.007 175 L HA 0.426 4.766 4.340 0.001 0.000 0.205 175 L C 0.597 177.442 176.870 -0.041 0.000 1.073 175 L CA 1.792 56.319 54.840 -0.521 0.000 0.744 175 L CB -0.082 41.633 42.059 -0.572 0.000 0.898 175 L HN 0.530 nan 8.230 nan 0.000 0.435 176 V N -0.169 119.777 119.914 0.053 0.000 2.732 176 V HA 0.395 4.515 4.120 0.001 0.000 0.310 176 V C -0.574 175.535 176.094 0.026 0.000 1.053 176 V CA -0.666 61.682 62.300 0.081 0.000 0.957 176 V CB 1.616 33.446 31.823 0.011 0.000 1.018 176 V HN 0.351 nan 8.190 nan 0.000 0.452 177 E N 2.687 122.897 120.200 0.016 0.000 2.260 177 E HA 0.441 4.791 4.350 0.001 0.000 0.266 177 E C -1.149 175.434 176.600 -0.029 0.000 0.887 177 E CA -0.690 55.707 56.400 -0.005 0.000 0.777 177 E CB 1.486 31.189 29.700 0.005 0.000 1.205 177 E HN 0.562 nan 8.360 nan 0.000 0.414 178 K N 2.687 123.062 120.400 -0.042 0.000 2.172 178 K HA 0.364 4.685 4.320 0.001 0.000 0.276 178 K C -0.363 176.217 176.600 -0.034 0.000 1.013 178 K CA -0.563 55.692 56.287 -0.053 0.000 0.913 178 K CB 1.075 33.534 32.500 -0.069 0.000 1.055 178 K HN 0.327 nan 8.250 nan 0.000 0.461 179 R N 1.885 122.364 120.500 -0.035 0.000 2.248 179 R HA 0.126 4.466 4.340 0.001 0.000 0.337 179 R C -0.392 175.903 176.300 -0.008 0.000 1.085 179 R CA 0.235 56.327 56.100 -0.013 0.000 0.934 179 R CB 0.801 31.092 30.300 -0.016 0.000 1.034 179 R HN 0.493 nan 8.270 nan 0.000 0.465 180 T N 0.500 115.053 114.554 -0.002 0.000 2.916 180 T HA 0.088 4.439 4.350 0.001 0.000 0.292 180 T C 0.559 175.264 174.700 0.008 0.000 1.064 180 T CA -0.823 61.277 62.100 0.001 0.000 1.011 180 T CB 1.379 70.244 68.868 -0.006 0.000 1.152 180 T HN 0.636 nan 8.240 nan 0.000 0.510 181 D N 1.664 122.070 120.400 0.011 0.000 2.144 181 D HA -0.085 4.556 4.640 0.001 0.000 0.207 181 D C 1.436 177.744 176.300 0.013 0.000 0.970 181 D CA 0.684 54.693 54.000 0.013 0.000 0.853 181 D CB -0.317 40.492 40.800 0.016 0.000 1.007 181 D HN 0.426 nan 8.370 nan 0.000 0.469 182 R N 1.203 121.711 120.500 0.013 0.000 2.447 182 R HA 0.050 4.391 4.340 0.001 0.000 0.215 182 R C 0.690 176.999 176.300 0.015 0.000 1.130 182 R CA -0.010 56.099 56.100 0.015 0.000 1.075 182 R CB -1.734 28.576 30.300 0.017 0.000 0.824 182 R HN -0.094 nan 8.270 nan 0.000 0.484 183 S N 1.979 117.686 115.700 0.012 0.000 2.964 183 S HA -0.097 4.374 4.470 0.001 0.000 0.356 183 S C 0.157 174.764 174.600 0.013 0.000 1.118 183 S CA 0.262 58.468 58.200 0.011 0.000 1.581 183 S CB -0.809 62.396 63.200 0.007 0.000 1.227 183 S HN 0.677 nan 8.310 nan 0.000 0.594 184 N N 1.890 120.599 118.700 0.016 0.000 2.732 184 N HA 0.190 4.931 4.740 0.001 0.000 0.230 184 N C -1.199 174.324 175.510 0.023 0.000 1.487 184 N CA -0.114 52.947 53.050 0.019 0.000 0.765 184 N CB 0.386 38.887 38.487 0.024 0.000 1.384 184 N HN 0.343 nan 8.380 nan 0.000 0.530 185 S N 0.288 115.996 115.700 0.013 0.000 2.705 185 S HA 0.508 4.979 4.470 0.001 0.000 0.280 185 S C -0.643 173.950 174.600 -0.011 0.000 1.174 185 S CA -0.667 57.539 58.200 0.011 0.000 0.823 185 S CB 1.237 64.444 63.200 0.012 0.000 1.162 185 S HN 0.220 nan 8.310 nan 0.000 0.487 186 L N 1.705 122.916 121.223 -0.021 0.000 2.439 186 L HA 0.483 4.823 4.340 0.001 0.000 0.269 186 L C -0.044 176.790 176.870 -0.061 0.000 1.179 186 L CA -0.165 54.634 54.840 -0.068 0.000 0.828 186 L CB 0.223 42.232 42.059 -0.084 0.000 1.106 186 L HN 0.320 nan 8.230 nan 0.000 0.467 187 K N 1.077 121.425 120.400 -0.087 0.000 2.375 187 K HA 0.593 4.913 4.320 0.001 0.000 0.249 187 K C -0.401 176.147 176.600 -0.087 0.000 0.942 187 K CA -0.529 55.720 56.287 -0.064 0.000 0.806 187 K CB 2.119 34.583 32.500 -0.060 0.000 1.227 187 K HN 0.632 nan 8.250 nan 0.000 0.430 188 G N 1.207 109.976 108.800 -0.053 0.000 2.451 188 G HA2 0.199 4.160 3.960 0.001 0.000 0.303 188 G HA3 0.199 4.160 3.960 0.001 0.000 0.303 188 G C 0.031 174.887 174.900 -0.073 0.000 1.166 188 G CA -0.361 44.717 45.100 -0.037 0.000 0.884 188 G HN 0.624 nan 8.290 nan 0.000 0.514 189 D N -0.263 120.082 120.400 -0.092 0.000 2.216 189 D HA 0.015 4.655 4.640 0.001 0.000 0.208 189 D C -0.219 175.799 176.300 -0.471 0.000 0.960 189 D CA 1.195 55.019 54.000 -0.292 0.000 0.861 189 D CB 0.325 40.942 40.800 -0.305 0.000 0.985 189 D HN 0.230 nan 8.370 nan 0.000 0.493 190 F N 0.815 120.812 119.950 0.078 0.000 2.500 190 F HA 0.299 4.827 4.527 0.001 0.000 0.349 190 F C -0.143 175.714 175.800 0.095 0.000 1.127 190 F CA -0.983 57.074 58.000 0.094 0.000 0.998 190 F CB 2.021 41.111 39.000 0.149 0.000 1.237 190 F HN -0.368 nan 8.300 nan 0.000 0.439 191 V N 2.437 122.447 119.914 0.161 0.000 2.709 191 V HA 0.820 4.941 4.120 0.001 0.000 0.308 191 V C 0.454 176.522 176.094 -0.043 0.000 1.062 191 V CA -0.130 62.208 62.300 0.064 0.000 0.901 191 V CB 1.622 33.463 31.823 0.030 0.000 1.003 191 V HN 0.711 nan 8.190 nan 0.000 0.425 192 G N 5.050 113.766 108.800 -0.139 0.000 2.637 192 G HA2 0.064 4.024 3.960 0.001 0.000 0.215 192 G HA3 0.064 4.024 3.960 0.001 0.000 0.215 192 G C 0.055 174.589 174.900 -0.611 0.000 1.289 192 G CA 1.005 45.862 45.100 -0.406 0.000 0.816 192 G HN 0.628 nan 8.290 nan 0.000 0.580 193 F N -0.966 118.948 119.950 -0.059 0.000 2.579 193 F HA 0.650 5.178 4.527 0.001 0.000 0.324 193 F C 0.219 175.973 175.800 -0.077 0.000 1.058 193 F CA -1.203 56.763 58.000 -0.057 0.000 0.944 193 F CB 2.276 41.236 39.000 -0.066 0.000 1.245 193 F HN 0.082 nan 8.300 nan 0.000 0.477 194 S N 2.880 118.639 115.700 0.099 0.000 2.456 194 S HA 0.804 5.274 4.470 0.001 0.000 0.316 194 S C -0.814 173.699 174.600 -0.146 0.000 1.089 194 S CA -0.462 57.719 58.200 -0.031 0.000 1.101 194 S CB -0.026 63.145 63.200 -0.049 0.000 0.995 194 S HN 0.601 nan 8.310 nan 0.000 0.468 195 I N 1.316 121.809 120.570 -0.127 0.000 3.002 195 I HA 0.682 4.853 4.170 0.001 0.000 0.310 195 I C -0.259 175.772 176.117 -0.144 0.000 1.087 195 I CA -1.115 60.085 61.300 -0.168 0.000 1.017 195 I CB 1.597 39.515 38.000 -0.137 0.000 1.226 195 I HN 0.605 nan 8.210 nan 0.000 0.443 196 E N 1.725 121.843 120.200 -0.137 0.000 2.390 196 E HA -0.014 4.337 4.350 0.001 0.000 0.261 196 E C -0.705 175.872 176.600 -0.039 0.000 1.076 196 E CA -0.459 55.895 56.400 -0.077 0.000 0.905 196 E CB 0.761 30.422 29.700 -0.066 0.000 0.984 196 E HN 0.691 nan 8.360 nan 0.000 0.427 197 D N 3.673 124.065 120.400 -0.013 0.000 2.455 197 D HA 0.144 4.785 4.640 0.001 0.000 0.234 197 D C -1.392 174.925 176.300 0.029 0.000 1.224 197 D CA 0.074 54.070 54.000 -0.007 0.000 0.999 197 D CB 0.032 40.834 40.800 0.002 0.000 1.072 197 D HN 0.118 nan 8.370 nan 0.000 0.514 198 V N 4.245 124.173 119.914 0.024 0.000 3.078 198 V HA 0.361 4.482 4.120 0.001 0.000 0.311 198 V C -1.008 175.134 176.094 0.081 0.000 1.138 198 V CA -1.086 61.267 62.300 0.087 0.000 1.007 198 V CB 2.807 34.710 31.823 0.133 0.000 1.045 198 V HN 0.465 nan 8.190 nan 0.000 0.432 199 W N 6.116 127.395 121.300 -0.035 0.000 2.335 199 W HA 0.550 5.211 4.660 0.001 0.000 0.306 199 W C -0.465 176.012 176.519 -0.070 0.000 1.216 199 W CA -0.451 56.868 57.345 -0.044 0.000 1.237 199 W CB 0.892 30.335 29.460 -0.028 0.000 1.243 199 W HN 0.553 nan 8.180 nan 0.000 0.493 200 I N 5.310 125.910 120.570 0.051 0.000 2.797 200 I HA 0.800 4.970 4.170 0.001 0.000 0.307 200 I C -0.682 175.504 176.117 0.115 0.000 1.033 200 I CA -1.080 60.235 61.300 0.025 0.000 1.071 200 I CB 1.742 39.633 38.000 -0.182 0.000 1.255 200 I HN 0.137 nan 8.210 nan 0.000 0.445 201 V N 0.205 120.212 119.914 0.155 0.000 3.147 201 V HA 1.028 5.149 4.120 0.001 0.000 0.299 201 V C -0.289 175.997 176.094 0.319 0.000 1.302 201 V CA 0.163 62.613 62.300 0.249 0.000 1.015 201 V CB 0.828 32.703 31.823 0.087 0.000 1.086 201 V HN 1.861 nan 8.190 nan 0.000 0.437 202 G N 0.213 109.266 108.800 0.422 0.000 2.497 202 G HA2 0.271 4.231 3.960 0.001 0.000 0.686 202 G HA3 0.271 4.231 3.960 0.001 0.000 0.686 202 G C 0.211 175.285 174.900 0.291 0.000 1.288 202 G CA -0.091 45.287 45.100 0.463 0.000 0.899 202 G HN 2.550 nan 8.290 nan 0.000 0.608 203 C N -0.551 118.838 119.300 0.148 0.000 3.592 203 C HA -0.090 4.371 4.460 0.001 0.000 0.281 203 C C 2.106 177.026 174.990 -0.116 0.000 1.400 203 C CA 1.444 60.465 59.018 0.004 0.000 2.104 203 C CB -2.381 25.347 27.740 -0.020 0.000 1.369 203 C HN 2.555 nan 8.230 nan 0.000 0.597 204 C N -2.340 116.926 119.300 -0.057 0.000 5.277 204 C HA -0.184 4.277 4.460 0.001 0.000 0.225 204 C C -0.004 174.899 174.990 -0.145 0.000 1.237 204 C CA 0.895 59.843 59.018 -0.117 0.000 1.297 204 C CB -2.348 25.295 27.740 -0.163 0.000 1.947 204 C HN 0.848 nan 8.230 nan 0.000 0.642 205 Y N 2.791 123.167 120.300 0.125 0.000 2.327 205 Y HA 0.501 5.052 4.550 0.001 0.000 0.336 205 Y C 0.558 176.566 175.900 0.180 0.000 1.035 205 Y CA -0.140 58.031 58.100 0.117 0.000 1.165 205 Y CB 0.522 39.035 38.460 0.088 0.000 1.181 205 Y HN 0.439 nan 8.280 nan 0.000 0.494 206 D N 1.733 122.333 120.400 0.333 0.000 2.414 206 D HA 0.318 4.959 4.640 0.001 0.000 0.241 206 D C -1.586 174.967 176.300 0.421 0.000 1.008 206 D CA -0.712 53.489 54.000 0.336 0.000 1.001 206 D CB 2.371 43.287 40.800 0.192 0.000 1.277 206 D HN 0.363 nan 8.370 nan 0.000 0.538 207 F N 0.672 120.809 119.950 0.312 0.000 2.513 207 F HA 0.310 4.837 4.527 0.001 0.000 0.358 207 F C 0.345 176.259 175.800 0.190 0.000 1.118 207 F CA -0.690 57.504 58.000 0.324 0.000 1.037 207 F CB 0.031 39.211 39.000 0.299 0.000 1.276 207 F HN 0.517 nan 8.300 nan 0.000 0.446 208 N N 4.999 123.422 118.700 -0.460 0.000 2.727 208 N HA -0.228 4.512 4.740 0.001 0.000 0.249 208 N C -0.448 174.971 175.510 -0.151 0.000 1.048 208 N CA 1.103 53.929 53.050 -0.373 0.000 0.714 208 N CB -0.376 37.770 38.487 -0.569 0.000 0.959 208 N HN 0.822 nan 8.380 nan 0.000 0.544 209 E N -3.123 117.041 120.200 -0.060 0.000 3.181 209 E HA -0.223 4.128 4.350 0.001 0.000 0.293 209 E C -0.407 176.132 176.600 -0.102 0.000 0.936 209 E CA 0.946 57.317 56.400 -0.048 0.000 0.975 209 E CB -0.939 28.725 29.700 -0.060 0.000 1.496 209 E HN 0.435 nan 8.360 nan 0.000 0.429 210 M N -0.658 118.891 119.600 -0.085 0.000 2.472 210 M HA 0.453 4.934 4.480 0.001 0.000 0.331 210 M C 0.182 176.511 176.300 0.049 0.000 1.170 210 M CA -0.758 54.347 55.300 -0.326 0.000 1.009 210 M CB 0.323 32.550 32.600 -0.622 0.000 1.672 210 M HN 0.141 nan 8.290 nan 0.000 0.453 211 F N 0.454 120.364 119.950 -0.067 0.000 3.034 211 F HA -0.339 4.189 4.527 0.002 0.000 0.286 211 F C 1.221 177.106 175.800 0.142 0.000 0.804 211 F CA 0.552 58.586 58.000 0.057 0.000 1.161 211 F CB -1.416 37.616 39.000 0.054 0.000 1.317 211 F HN 0.699 nan 8.300 nan 0.000 0.453 212 R N 1.182 121.800 120.500 0.198 0.000 2.092 212 R HA -0.142 4.198 4.340 0.001 0.000 0.231 212 R C 1.865 178.257 176.300 0.153 0.000 1.119 212 R CA 1.752 57.945 56.100 0.154 0.000 0.970 212 R CB -0.408 29.935 30.300 0.073 0.000 0.864 212 R HN 0.655 nan 8.270 nan 0.000 0.440 213 D N -0.085 120.409 120.400 0.156 0.000 2.363 213 D HA -0.117 4.524 4.640 0.001 0.000 0.220 213 D C 0.465 176.915 176.300 0.249 0.000 0.994 213 D CA 0.020 54.112 54.000 0.154 0.000 0.890 213 D CB -0.151 40.723 40.800 0.124 0.000 0.906 213 D HN -0.029 nan 8.370 nan 0.000 0.530 214 F N 2.794 122.832 119.950 0.147 0.000 2.518 214 F HA 0.079 4.607 4.527 0.001 0.000 0.359 214 F C 0.684 176.499 175.800 0.025 0.000 1.118 214 F CA -0.816 57.270 58.000 0.142 0.000 1.287 214 F CB 1.029 40.169 39.000 0.233 0.000 1.132 214 F HN -0.285 nan 8.300 nan 0.000 0.587 215 D N 1.720 121.686 120.400 -0.723 0.000 2.183 215 D HA -0.094 4.546 4.640 0.001 0.000 0.203 215 D C 0.098 175.793 176.300 -1.008 0.000 0.969 215 D CA 1.326 54.820 54.000 -0.843 0.000 0.842 215 D CB -0.066 40.071 40.800 -1.105 0.000 0.957 215 D HN 0.446 nan 8.370 nan 0.000 0.484 216 H N -0.312 118.180 119.070 -0.963 0.000 2.595 216 H HA 0.426 4.983 4.556 0.001 0.000 0.346 216 H C -0.405 174.837 175.328 -0.142 0.000 1.181 216 H CA -0.984 54.771 56.048 -0.489 0.000 1.242 216 H CB 1.354 30.779 29.762 -0.561 0.000 1.652 216 H HN -0.209 nan 8.280 nan 0.000 0.548 217 V N 1.685 121.654 119.914 0.092 0.000 2.372 217 V HA 0.322 4.443 4.120 0.001 0.000 0.261 217 V C 0.507 176.691 176.094 0.151 0.000 1.055 217 V CA -0.251 62.143 62.300 0.157 0.000 0.930 217 V CB 0.052 31.921 31.823 0.077 0.000 1.031 217 V HN 0.833 nan 8.190 nan 0.000 0.479 218 A N 5.318 128.264 122.820 0.209 0.000 2.288 218 A HA 0.861 5.181 4.320 0.001 0.000 0.328 218 A C -0.470 177.150 177.584 0.060 0.000 1.123 218 A CA -0.608 51.513 52.037 0.141 0.000 0.861 218 A CB 1.530 20.620 19.000 0.150 0.000 1.272 218 A HN 0.504 nan 8.150 nan 0.000 0.490 219 V N 1.758 121.671 119.914 -0.002 0.000 2.509 219 V HA 0.181 4.302 4.120 0.001 0.000 0.284 219 V C 0.393 176.434 176.094 -0.089 0.000 1.047 219 V CA -0.563 61.719 62.300 -0.029 0.000 0.952 219 V CB 1.445 33.169 31.823 -0.164 0.000 0.988 219 V HN 0.759 nan 8.190 nan 0.000 0.469 220 L N 5.628 126.835 121.223 -0.027 0.000 2.562 220 L HA 0.187 4.527 4.340 0.001 0.000 0.271 220 L C 0.790 177.507 176.870 -0.256 0.000 1.167 220 L CA 0.437 55.168 54.840 -0.182 0.000 0.917 220 L CB 1.003 42.940 42.059 -0.203 0.000 1.187 220 L HN 0.966 nan 8.230 nan 0.000 0.482 221 S N 2.182 117.715 115.700 -0.278 0.000 2.693 221 S HA 0.183 4.654 4.470 0.001 0.000 0.276 221 S C 0.589 175.048 174.600 -0.234 0.000 1.192 221 S CA -0.603 57.468 58.200 -0.216 0.000 0.994 221 S CB 1.537 64.646 63.200 -0.151 0.000 1.012 221 S HN 0.678 nan 8.310 nan 0.000 0.550 222 D N 0.791 121.085 120.400 -0.176 0.000 2.149 222 D HA 0.103 4.744 4.640 0.001 0.000 0.201 222 D C 2.180 178.405 176.300 -0.125 0.000 0.972 222 D CA 1.401 55.300 54.000 -0.169 0.000 0.835 222 D CB -0.325 40.393 40.800 -0.136 0.000 0.966 222 D HN 0.664 nan 8.370 nan 0.000 0.476 223 A N 1.033 123.812 122.820 -0.068 0.000 1.851 223 A HA -0.127 4.194 4.320 0.001 0.000 0.216 223 A C 2.287 179.940 177.584 0.114 0.000 1.195 223 A CA 2.136 54.175 52.037 0.003 0.000 0.622 223 A CB -1.116 17.881 19.000 -0.005 0.000 0.831 223 A HN 0.248 nan 8.150 nan 0.000 0.444 224 A N -0.536 122.424 122.820 0.234 0.000 1.972 224 A HA -0.145 4.176 4.320 0.001 0.000 0.219 224 A C 2.183 179.742 177.584 -0.042 0.000 1.169 224 A CA 2.049 54.268 52.037 0.303 0.000 0.635 224 A CB -0.427 18.682 19.000 0.181 0.000 0.810 224 A HN 0.617 nan 8.150 nan 0.000 0.446 225 R N -0.173 120.126 120.500 -0.334 0.000 2.055 225 R HA -0.047 4.294 4.340 0.001 0.000 0.226 225 R C 2.101 178.287 176.300 -0.190 0.000 1.135 225 R CA 1.792 57.533 56.100 -0.598 0.000 0.959 225 R CB -0.367 29.564 30.300 -0.616 0.000 0.854 225 R HN 0.304 nan 8.270 nan 0.000 0.431 226 K N 0.349 120.667 120.400 -0.137 0.000 2.218 226 K HA -0.196 4.125 4.320 0.001 0.000 0.205 226 K C 1.689 178.254 176.600 -0.060 0.000 1.046 226 K CA 1.894 58.138 56.287 -0.073 0.000 0.933 226 K CB 0.049 32.505 32.500 -0.072 0.000 0.728 226 K HN 0.142 nan 8.250 nan 0.000 0.454 227 K N -1.356 118.984 120.400 -0.099 0.000 2.354 227 K HA 0.073 4.394 4.320 0.001 0.000 0.194 227 K C 0.236 176.601 176.600 -0.393 0.000 1.045 227 K CA 0.525 56.658 56.287 -0.258 0.000 1.026 227 K CB 0.219 32.496 32.500 -0.371 0.000 0.866 227 K HN 0.003 nan 8.250 nan 0.000 0.530 228 F N 0.879 120.929 119.950 0.167 0.000 2.750 228 F HA 0.398 4.926 4.527 0.001 0.000 0.297 228 F C 0.679 176.635 175.800 0.260 0.000 1.138 228 F CA -0.284 57.881 58.000 0.276 0.000 1.346 228 F CB 0.472 39.762 39.000 0.484 0.000 0.965 228 F HN 0.303 nan 8.300 nan 0.000 0.514 229 E N -0.509 119.857 120.200 0.276 0.000 3.661 229 E HA 0.072 4.423 4.350 0.001 0.000 0.209 229 E C -0.340 176.316 176.600 0.092 0.000 1.288 229 E CA -0.447 56.050 56.400 0.162 0.000 1.349 229 E CB -0.080 29.699 29.700 0.132 0.000 2.591 229 E HN -0.232 nan 8.360 nan 0.000 0.980 230 K N 2.366 122.819 120.400 0.088 0.000 1.948 230 K HA 0.122 4.443 4.320 0.001 0.000 0.231 230 K C -0.966 175.651 176.600 0.030 0.000 1.136 230 K CA 0.238 56.556 56.287 0.050 0.000 1.185 230 K CB -0.886 31.643 32.500 0.048 0.000 1.090 230 K HN 0.211 nan 8.250 nan 0.000 0.302 231 V N 0.000 119.924 119.914 0.016 0.000 2.409 231 V HA 0.000 4.121 4.120 0.001 0.000 0.244 231 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 231 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556