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 2pbz_1_C DATA FIRST_RESID 4 DATA SEQUENCE IVSTIASHSS LQILLGAKKE GFKTRLYVSP KRRPFYSSLP IVDDLVVAEE DATA SEQUENCE XTSILNDDGI VVPHGSFVAY LGIEAIEKAK ARFFGNRRFL KWETTFELQD DATA SEQUENCE KALEGAGIPR VEVVEPEDAK PDELYFVRIX XXXXXXXXXX XEGSELEERL DATA SEQUENCE SXXXXPYRVE RFIPGVYLYV HFFYSPILER LELLGVDERV LIADGNARWP DATA SEQUENCE VKPLPYTIVG NRAIALRESL LPQLYDYGLA FVRTXRELEP PGVIGPFALH DATA SEQUENCE FAYDGSFKAI GIASRIDGGS NADHWYSELY WGERLSXGRR IARELRLAEE DATA SEQUENCE EDRLEEVVT 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.111 176.117 -0.009 0.000 1.063 4 I CA 0.000 61.337 61.300 0.063 0.000 1.566 4 I CB 0.000 38.084 38.000 0.140 0.000 1.214 5 V N 3.977 123.880 119.914 -0.018 0.000 2.347 5 V HA 0.691 4.812 4.120 0.002 0.000 0.280 5 V C 0.001 176.093 176.094 -0.002 0.000 1.021 5 V CA -0.182 62.074 62.300 -0.073 0.000 0.847 5 V CB 1.059 32.800 31.823 -0.137 0.000 0.990 5 V HN 0.556 nan 8.190 nan 0.000 0.444 6 S N 2.919 118.622 115.700 0.004 0.000 2.627 6 S HA 0.936 5.407 4.470 0.002 0.000 0.283 6 S C -0.589 174.032 174.600 0.036 0.000 1.127 6 S CA -0.722 57.521 58.200 0.071 0.000 0.863 6 S CB 2.559 65.865 63.200 0.178 0.000 1.121 6 S HN 0.798 nan 8.310 nan 0.000 0.479 7 T N 0.056 114.667 114.554 0.094 0.000 2.722 7 T HA 0.400 4.751 4.350 0.002 0.000 0.314 7 T C -1.496 173.265 174.700 0.102 0.000 1.675 7 T CA -0.800 61.367 62.100 0.113 0.000 1.003 7 T CB 0.557 69.534 68.868 0.183 0.000 1.602 7 T HN 0.723 nan 8.240 nan 0.000 0.496 8 I N 2.300 122.903 120.570 0.055 0.000 2.696 8 I HA 0.414 4.585 4.170 0.002 0.000 0.284 8 I C 1.087 177.280 176.117 0.126 0.000 1.129 8 I CA -0.347 60.911 61.300 -0.070 0.000 1.410 8 I CB 1.026 38.785 38.000 -0.402 0.000 1.399 8 I HN 0.763 nan 8.210 nan 0.000 0.579 9 A N 5.784 128.538 122.820 -0.110 0.000 2.671 9 A HA 0.541 4.862 4.320 0.002 0.000 0.306 9 A C 0.112 177.645 177.584 -0.085 0.000 1.473 9 A CA 0.244 52.102 52.037 -0.297 0.000 1.155 9 A CB -0.514 17.999 19.000 -0.811 0.000 1.123 9 A HN 0.832 nan 8.150 nan 0.000 0.545 10 S N 0.968 116.716 115.700 0.079 0.000 2.692 10 S HA 0.389 4.860 4.470 0.002 0.000 0.266 10 S C 0.105 174.687 174.600 -0.030 0.000 1.012 10 S CA 0.473 58.766 58.200 0.155 0.000 0.903 10 S CB -0.224 63.144 63.200 0.279 0.000 1.164 10 S HN 1.955 nan 8.310 nan 0.000 0.472 11 H N 1.010 120.020 119.070 -0.099 0.000 2.828 11 H HA -0.293 4.264 4.556 0.002 0.000 0.088 11 H C 0.650 175.901 175.328 -0.128 0.000 0.590 11 H CA 4.639 60.584 56.048 -0.171 0.000 1.697 11 H CB -1.751 27.779 29.762 -0.387 0.000 1.949 11 H HN 1.999 nan 8.280 nan 0.000 0.926 12 S N -1.031 114.587 115.700 -0.136 0.000 3.041 12 S HA 0.282 4.753 4.470 0.002 0.000 0.250 12 S C 1.101 175.741 174.600 0.066 0.000 0.898 12 S CA 0.383 58.558 58.200 -0.042 0.000 1.100 12 S CB 0.279 63.484 63.200 0.008 0.000 1.149 12 S HN 0.847 nan 8.310 nan 0.000 0.540 13 S N 1.532 117.283 115.700 0.085 0.000 2.453 13 S HA 0.064 4.535 4.470 0.002 0.000 0.231 13 S C 1.631 176.323 174.600 0.154 0.000 1.005 13 S CA 0.397 58.691 58.200 0.158 0.000 0.949 13 S CB -0.750 62.548 63.200 0.164 0.000 0.774 13 S HN 0.543 nan 8.310 nan 0.000 0.510 14 L N 1.071 122.396 121.223 0.170 0.000 2.005 14 L HA -0.113 4.228 4.340 0.002 0.000 0.207 14 L C 3.195 180.110 176.870 0.075 0.000 1.072 14 L CA 1.875 56.801 54.840 0.144 0.000 0.744 14 L CB -0.725 41.422 42.059 0.146 0.000 0.895 14 L HN 0.414 nan 8.230 nan 0.000 0.433 15 Q N 0.632 120.462 119.800 0.051 0.000 2.061 15 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 15 Q C 2.350 178.362 176.000 0.019 0.000 0.984 15 Q CA 1.849 57.663 55.803 0.019 0.000 0.846 15 Q CB -0.091 28.649 28.738 0.002 0.000 0.902 15 Q HN 0.501 nan 8.270 nan 0.000 0.421 16 I N 0.698 121.292 120.570 0.040 0.000 2.127 16 I HA -0.347 3.824 4.170 0.002 0.000 0.241 16 I C 2.361 178.488 176.117 0.016 0.000 1.075 16 I CA 1.163 62.478 61.300 0.024 0.000 1.334 16 I CB -0.317 37.721 38.000 0.062 0.000 1.040 16 I HN 0.287 nan 8.210 nan 0.000 0.405 17 L N -0.212 121.038 121.223 0.045 0.000 2.056 17 L HA -0.208 4.133 4.340 0.002 0.000 0.207 17 L C 2.595 179.485 176.870 0.033 0.000 1.078 17 L CA 0.834 55.699 54.840 0.043 0.000 0.749 17 L CB -0.595 41.501 42.059 0.062 0.000 0.901 17 L HN 0.303 nan 8.230 nan 0.000 0.433 18 L N 0.564 121.803 121.223 0.027 0.000 2.046 18 L HA -0.074 4.267 4.340 0.002 0.000 0.208 18 L C 2.329 179.202 176.870 0.005 0.000 1.077 18 L CA 2.182 57.030 54.840 0.013 0.000 0.747 18 L CB -1.155 40.908 42.059 0.006 0.000 0.896 18 L HN 0.117 nan 8.230 nan 0.000 0.432 19 G N -1.230 107.567 108.800 -0.005 0.000 2.432 19 G HA2 -0.187 3.774 3.960 0.002 0.000 0.219 19 G HA3 -0.187 3.774 3.960 0.002 0.000 0.219 19 G C 1.552 176.461 174.900 0.015 0.000 1.135 19 G CA 0.772 45.860 45.100 -0.021 0.000 0.767 19 G HN 0.656 nan 8.290 nan 0.000 0.550 20 A N 0.739 123.584 122.820 0.042 0.000 1.872 20 A HA 0.070 4.391 4.320 0.002 0.000 0.214 20 A C 2.188 179.869 177.584 0.162 0.000 1.187 20 A CA 1.917 54.038 52.037 0.139 0.000 0.614 20 A CB -0.395 18.651 19.000 0.076 0.000 0.826 20 A HN 0.340 nan 8.150 nan 0.000 0.442 21 K N -0.526 119.924 120.400 0.084 0.000 2.280 21 K HA -0.178 4.143 4.320 0.002 0.000 0.202 21 K C 1.781 178.392 176.600 0.018 0.000 1.047 21 K CA 1.641 57.960 56.287 0.052 0.000 0.942 21 K CB -0.074 32.443 32.500 0.030 0.000 0.739 21 K HN 0.224 nan 8.250 nan 0.000 0.457 22 K N 0.907 121.315 120.400 0.013 0.000 2.167 22 K HA -0.011 4.310 4.320 0.002 0.000 0.203 22 K C 1.245 177.823 176.600 -0.036 0.000 1.052 22 K CA 0.961 57.238 56.287 -0.017 0.000 0.956 22 K CB 0.303 32.788 32.500 -0.026 0.000 0.735 22 K HN 0.091 nan 8.250 nan 0.000 0.451 23 E N -0.709 119.483 120.200 -0.013 0.000 2.437 23 E HA 0.124 4.475 4.350 0.002 0.000 0.189 23 E C 0.602 177.058 176.600 -0.240 0.000 1.054 23 E CA 0.527 56.884 56.400 -0.072 0.000 0.874 23 E CB 0.495 30.229 29.700 0.057 0.000 1.011 23 E HN 0.434 nan 8.360 nan 0.000 0.474 24 G N 0.953 109.655 108.800 -0.163 0.000 2.179 24 G HA2 -0.300 3.661 3.960 0.002 0.000 0.260 24 G HA3 -0.300 3.661 3.960 0.002 0.000 0.260 24 G C 0.219 174.971 174.900 -0.245 0.000 0.977 24 G CA 0.026 44.997 45.100 -0.216 0.000 0.641 24 G HN 0.264 nan 8.290 nan 0.000 0.533 25 F N 0.336 120.277 119.950 -0.014 0.000 2.403 25 F HA 0.631 5.159 4.527 0.001 0.000 0.320 25 F C 1.004 176.802 175.800 -0.004 0.000 1.176 25 F CA -0.304 57.692 58.000 -0.006 0.000 1.206 25 F CB 0.675 39.669 39.000 -0.009 0.000 1.235 25 F HN -0.088 nan 8.300 nan 0.000 0.565 26 K N 0.290 120.837 120.400 0.246 0.000 2.098 26 K HA 0.412 4.733 4.320 0.002 0.000 0.257 26 K C -0.792 175.877 176.600 0.114 0.000 0.999 26 K CA -0.257 56.107 56.287 0.129 0.000 0.924 26 K CB 1.201 33.761 32.500 0.100 0.000 1.028 26 K HN 0.520 nan 8.250 nan 0.000 0.466 27 T N 2.372 116.968 114.554 0.070 0.000 2.841 27 T HA 0.488 4.839 4.350 0.002 0.000 0.283 27 T C -1.089 173.634 174.700 0.037 0.000 1.000 27 T CA -0.696 61.437 62.100 0.054 0.000 0.977 27 T CB 0.970 69.866 68.868 0.047 0.000 0.979 27 T HN 0.461 nan 8.240 nan 0.000 0.446 28 R N 3.133 123.660 120.500 0.045 0.000 2.514 28 R HA 0.640 4.981 4.340 0.002 0.000 0.296 28 R C -1.999 174.347 176.300 0.076 0.000 1.012 28 R CA -0.774 55.349 56.100 0.037 0.000 0.897 28 R CB 0.960 31.290 30.300 0.050 0.000 1.184 28 R HN 0.452 nan 8.270 nan 0.000 0.440 29 L N 4.491 125.730 121.223 0.026 0.000 2.341 29 L HA 0.489 4.830 4.340 0.002 0.000 0.278 29 L C -1.740 175.133 176.870 0.005 0.000 1.005 29 L CA -0.543 54.326 54.840 0.049 0.000 0.818 29 L CB 1.375 43.421 42.059 -0.021 0.000 1.259 29 L HN 0.540 nan 8.230 nan 0.000 0.418 30 Y N 4.590 124.812 120.300 -0.131 0.000 2.341 30 Y HA 0.635 5.186 4.550 0.001 0.000 0.340 30 Y C 0.059 175.829 175.900 -0.216 0.000 0.997 30 Y CA -0.317 57.690 58.100 -0.156 0.000 1.149 30 Y CB 1.622 39.975 38.460 -0.178 0.000 1.171 30 Y HN 0.439 nan 8.280 nan 0.000 0.494 31 V N 3.150 123.016 119.914 -0.079 0.000 3.078 31 V HA 0.674 4.795 4.120 0.002 0.000 0.311 31 V C -0.572 175.483 176.094 -0.066 0.000 1.138 31 V CA -0.740 61.482 62.300 -0.131 0.000 1.007 31 V CB 2.468 34.187 31.823 -0.173 0.000 1.045 31 V HN 0.803 nan 8.190 nan 0.000 0.432 32 S N 4.899 120.578 115.700 -0.035 0.000 2.652 32 S HA 0.542 5.013 4.470 0.002 0.000 0.270 32 S C -1.699 172.922 174.600 0.034 0.000 1.243 32 S CA -0.674 57.529 58.200 0.005 0.000 0.999 32 S CB 1.341 64.561 63.200 0.034 0.000 0.973 32 S HN 0.721 nan 8.310 nan 0.000 0.544 33 P HA -0.159 nan 4.420 nan 0.000 0.216 33 P C 1.214 178.552 177.300 0.063 0.000 1.150 33 P CA 1.290 64.415 63.100 0.041 0.000 0.837 33 P CB 0.091 31.808 31.700 0.030 0.000 0.786 34 K N 0.069 120.511 120.400 0.070 0.000 2.148 34 K HA -0.082 4.239 4.320 0.002 0.000 0.204 34 K C 2.251 178.922 176.600 0.119 0.000 1.050 34 K CA 1.013 57.349 56.287 0.082 0.000 0.942 34 K CB -0.013 32.531 32.500 0.074 0.000 0.724 34 K HN -0.018 nan 8.250 nan 0.000 0.446 35 R N -0.141 120.453 120.500 0.157 0.000 2.280 35 R HA 0.023 4.364 4.340 0.002 0.000 0.195 35 R C 2.118 178.641 176.300 0.371 0.000 0.935 35 R CA 0.366 56.628 56.100 0.270 0.000 1.033 35 R CB 0.180 30.669 30.300 0.316 0.000 0.964 35 R HN 0.242 nan 8.270 nan 0.000 0.489 36 R N 0.620 121.258 120.500 0.229 0.000 2.152 36 R HA -0.001 4.340 4.340 0.002 0.000 0.232 36 R C -1.137 175.275 176.300 0.188 0.000 1.117 36 R CA 0.741 56.967 56.100 0.211 0.000 0.981 36 R CB -1.372 28.985 30.300 0.095 0.000 0.870 36 R HN 0.066 nan 8.270 nan 0.000 0.451 37 P HA -0.198 nan 4.420 nan 0.000 0.214 37 P C 1.091 178.460 177.300 0.114 0.000 1.163 37 P CA 1.197 64.365 63.100 0.114 0.000 0.889 37 P CB -0.186 31.578 31.700 0.107 0.000 0.790 38 F N -0.844 119.110 119.950 0.007 0.000 2.069 38 F HA -0.232 4.296 4.527 0.002 0.000 0.298 38 F C 2.085 177.810 175.800 -0.125 0.000 1.113 38 F CA 1.562 59.498 58.000 -0.107 0.000 1.214 38 F CB -1.224 37.633 39.000 -0.238 0.000 0.978 38 F HN -0.108 nan 8.300 nan 0.000 0.474 39 Y N 0.459 120.620 120.300 -0.230 0.000 2.352 39 Y HA -0.134 4.417 4.550 0.002 0.000 0.292 39 Y C 2.858 178.625 175.900 -0.221 0.000 1.136 39 Y CA 1.218 59.130 58.100 -0.314 0.000 1.227 39 Y CB -0.888 37.534 38.460 -0.064 0.000 0.991 39 Y HN 0.212 nan 8.280 nan 0.000 0.545 40 S N -1.142 114.563 115.700 0.008 0.000 2.489 40 S HA -0.126 4.345 4.470 0.002 0.000 0.228 40 S C 1.850 176.410 174.600 -0.066 0.000 0.995 40 S CA 0.708 58.899 58.200 -0.015 0.000 0.934 40 S CB -0.672 62.533 63.200 0.008 0.000 0.771 40 S HN 0.424 nan 8.310 nan 0.000 0.522 41 S N 1.002 116.625 115.700 -0.128 0.000 2.603 41 S HA 0.298 4.769 4.470 0.002 0.000 0.220 41 S C 0.390 174.891 174.600 -0.166 0.000 0.967 41 S CA -0.545 57.578 58.200 -0.129 0.000 0.920 41 S CB -0.687 62.439 63.200 -0.124 0.000 0.773 41 S HN 0.501 nan 8.310 nan 0.000 0.529 42 L N 1.844 122.943 121.223 -0.205 0.000 2.265 42 L HA 0.392 4.733 4.340 0.002 0.000 0.288 42 L C -1.945 174.871 176.870 -0.090 0.000 1.058 42 L CA -2.134 52.598 54.840 -0.180 0.000 0.809 42 L CB 1.095 43.010 42.059 -0.241 0.000 1.179 42 L HN -0.030 nan 8.230 nan 0.000 0.429 43 P HA -0.084 nan 4.420 nan 0.000 0.236 43 P C 1.253 178.537 177.300 -0.026 0.000 1.172 43 P CA 0.844 63.920 63.100 -0.040 0.000 0.759 43 P CB 0.068 31.747 31.700 -0.035 0.000 0.843 44 I N -5.830 114.725 120.570 -0.025 0.000 3.728 44 I HA 0.110 4.281 4.170 0.002 0.000 0.307 44 I C 0.018 176.141 176.117 0.010 0.000 1.276 44 I CA 0.057 61.355 61.300 -0.003 0.000 1.285 44 I CB 0.070 38.072 38.000 0.003 0.000 1.038 44 I HN -0.363 nan 8.210 nan 0.000 0.445 45 V N 2.909 122.825 119.914 0.003 0.000 2.370 45 V HA 0.263 4.384 4.120 0.002 0.000 0.283 45 V C 0.108 176.203 176.094 0.000 0.000 1.023 45 V CA -0.398 61.908 62.300 0.010 0.000 0.857 45 V CB 1.315 33.146 31.823 0.014 0.000 0.985 45 V HN 0.159 nan 8.190 nan 0.000 0.443 46 D N 2.060 122.463 120.400 0.005 0.000 2.355 46 D HA 0.034 4.675 4.640 0.002 0.000 0.233 46 D C 0.482 176.775 176.300 -0.013 0.000 0.997 46 D CA 0.841 54.840 54.000 -0.000 0.000 0.920 46 D CB 0.269 41.075 40.800 0.011 0.000 1.063 46 D HN 0.628 nan 8.370 nan 0.000 0.465 47 D N 0.262 120.652 120.400 -0.018 0.000 2.280 47 D HA 0.272 4.913 4.640 0.002 0.000 0.236 47 D C -1.233 175.024 176.300 -0.072 0.000 1.082 47 D CA -0.565 53.408 54.000 -0.045 0.000 0.834 47 D CB 0.898 41.670 40.800 -0.047 0.000 1.100 47 D HN -0.188 nan 8.370 nan 0.000 0.486 48 L N 5.571 126.745 121.223 -0.083 0.000 2.301 48 L HA 0.378 4.719 4.340 0.002 0.000 0.278 48 L C -1.182 175.595 176.870 -0.154 0.000 1.022 48 L CA -0.726 54.054 54.840 -0.100 0.000 0.854 48 L CB 1.389 43.415 42.059 -0.055 0.000 1.226 48 L HN 0.235 nan 8.230 nan 0.000 0.429 49 V N 6.301 126.053 119.914 -0.269 0.000 2.322 49 V HA 0.243 4.364 4.120 0.002 0.000 0.258 49 V C 0.321 176.270 176.094 -0.242 0.000 1.074 49 V CA -0.586 61.500 62.300 -0.356 0.000 0.909 49 V CB 0.802 32.144 31.823 -0.802 0.000 1.090 49 V HN 0.469 nan 8.190 nan 0.000 0.486 50 V N 4.095 123.926 119.914 -0.138 0.000 2.686 50 V HA 0.779 4.900 4.120 0.002 0.000 0.295 50 V C 0.537 176.593 176.094 -0.064 0.000 1.055 50 V CA 0.221 62.474 62.300 -0.078 0.000 1.050 50 V CB 1.133 32.930 31.823 -0.044 0.000 0.984 50 V HN 1.025 nan 8.190 nan 0.000 0.482 51 A N 2.912 125.710 122.820 -0.036 0.000 2.594 51 A HA 0.592 4.913 4.320 0.002 0.000 0.296 51 A C 0.403 177.984 177.584 -0.006 0.000 1.056 51 A CA -0.530 51.497 52.037 -0.016 0.000 0.693 51 A CB 1.238 20.239 19.000 0.002 0.000 1.278 51 A HN 0.610 nan 8.150 nan 0.000 0.408 52 E N 0.767 120.970 120.200 0.005 0.000 2.047 52 E HA -0.059 4.292 4.350 0.002 0.000 0.191 52 E C 0.320 176.931 176.600 0.019 0.000 0.987 52 E CA 1.257 57.667 56.400 0.016 0.000 0.799 52 E CB 0.166 29.878 29.700 0.019 0.000 0.752 52 E HN 0.667 nan 8.360 nan 0.000 0.449 56 S N 2.760 118.460 115.700 -0.001 0.000 2.967 56 S HA 0.270 4.741 4.470 0.002 0.000 0.254 56 S C 1.221 175.834 174.600 0.022 0.000 1.089 56 S CA -0.379 57.863 58.200 0.069 0.000 1.183 56 S CB -1.191 62.138 63.200 0.215 0.000 0.848 56 S HN 0.804 nan 8.310 nan 0.000 0.477 57 I N -1.437 119.114 120.570 -0.032 0.000 3.205 57 I HA 0.180 4.351 4.170 0.002 0.000 0.283 57 I C 0.303 176.463 176.117 0.072 0.000 1.157 57 I CA 0.357 61.654 61.300 -0.004 0.000 1.675 57 I CB -0.691 37.354 38.000 0.075 0.000 1.241 57 I HN 0.237 nan 8.210 nan 0.000 0.669 58 L N 0.541 121.809 121.223 0.074 0.000 2.766 58 L HA 0.207 4.548 4.340 0.002 0.000 0.242 58 L C 1.120 178.051 176.870 0.102 0.000 1.136 58 L CA -0.191 54.699 54.840 0.083 0.000 0.933 58 L CB -0.363 41.737 42.059 0.070 0.000 1.241 58 L HN 0.474 nan 8.230 nan 0.000 0.522 59 N N 2.117 120.888 118.700 0.117 0.000 2.291 59 N HA -0.124 4.617 4.740 0.002 0.000 0.281 59 N C -0.333 175.245 175.510 0.113 0.000 1.388 59 N CA 0.458 53.597 53.050 0.149 0.000 0.920 59 N CB 0.410 38.970 38.487 0.123 0.000 1.276 59 N HN 0.207 nan 8.380 nan 0.000 0.493 60 D N 2.807 123.267 120.400 0.100 0.000 2.252 60 D HA -0.003 4.638 4.640 0.002 0.000 0.289 60 D C 1.273 177.619 176.300 0.076 0.000 1.161 60 D CA 0.471 54.519 54.000 0.081 0.000 1.060 60 D CB -0.103 40.736 40.800 0.065 0.000 1.143 60 D HN 0.624 nan 8.370 nan 0.000 0.519 61 D N -0.703 119.735 120.400 0.064 0.000 4.312 61 D HA -0.260 4.381 4.640 0.002 0.000 0.345 61 D C 1.066 177.403 176.300 0.061 0.000 0.718 61 D CA 2.158 56.195 54.000 0.060 0.000 1.584 61 D CB -1.465 39.370 40.800 0.058 0.000 0.871 61 D HN 0.474 nan 8.370 nan 0.000 0.448 62 G N -0.564 108.272 108.800 0.060 0.000 2.616 62 G HA2 0.486 4.447 3.960 0.002 0.000 0.268 62 G HA3 0.486 4.447 3.960 0.002 0.000 0.268 62 G C -0.395 174.521 174.900 0.026 0.000 1.213 62 G CA -0.552 44.572 45.100 0.040 0.000 0.926 62 G HN 0.324 nan 8.290 nan 0.000 0.523 63 I N 0.081 120.643 120.570 -0.014 0.000 2.315 63 I HA 0.151 4.322 4.170 0.002 0.000 0.291 63 I C 1.228 177.289 176.117 -0.093 0.000 1.006 63 I CA -0.156 61.133 61.300 -0.018 0.000 1.265 63 I CB 1.794 39.790 38.000 -0.007 0.000 1.387 63 I HN 0.183 nan 8.210 nan 0.000 0.475 64 V N 6.159 125.952 119.914 -0.202 0.000 2.515 64 V HA -0.124 3.997 4.120 0.002 0.000 0.250 64 V C 0.743 176.591 176.094 -0.409 0.000 1.058 64 V CA 0.421 62.479 62.300 -0.404 0.000 1.064 64 V CB -0.523 30.757 31.823 -0.905 0.000 0.675 64 V HN 0.651 nan 8.190 nan 0.000 0.461 65 V N 1.124 120.827 119.914 -0.352 0.000 4.955 65 V HA -0.140 3.981 4.120 0.002 0.000 0.387 65 V C -1.744 174.027 176.094 -0.538 0.000 0.686 65 V CA -0.142 62.002 62.300 -0.259 0.000 1.517 65 V CB -1.605 30.112 31.823 -0.177 0.000 1.817 65 V HN 0.436 nan 8.190 nan 0.000 0.470 66 P HA 0.489 nan 4.420 nan 0.000 0.278 66 P C -0.289 176.590 177.300 -0.702 0.000 1.266 66 P CA 0.013 62.218 63.100 -1.490 0.000 0.807 66 P CB 1.391 32.499 31.700 -0.986 0.000 1.094 67 H N -3.186 115.562 119.070 -0.537 0.000 2.984 67 H HA 0.351 4.909 4.556 0.002 0.000 0.277 67 H C 0.759 175.930 175.328 -0.263 0.000 1.502 67 H CA -0.901 55.030 56.048 -0.195 0.000 1.195 67 H CB 0.212 30.004 29.762 0.050 0.000 1.866 67 H HN 0.434 nan 8.280 nan 0.000 0.594 68 G N -0.311 108.111 108.800 -0.629 0.000 2.740 68 G HA2 -0.053 3.908 3.960 0.002 0.000 0.208 68 G HA3 -0.053 3.908 3.960 0.002 0.000 0.208 68 G C 0.329 175.258 174.900 0.048 0.000 1.148 68 G CA 0.759 45.618 45.100 -0.402 0.000 0.795 68 G HN 0.442 nan 8.290 nan 0.000 0.526 69 S N -0.666 115.296 115.700 0.437 0.000 2.520 69 S HA 0.195 4.666 4.470 0.002 0.000 0.219 69 S C 1.536 176.354 174.600 0.363 0.000 1.028 69 S CA -0.589 57.849 58.200 0.396 0.000 0.921 69 S CB -0.044 63.538 63.200 0.637 0.000 0.844 69 S HN 0.255 nan 8.310 nan 0.000 0.495 70 F N 2.097 122.102 119.950 0.092 0.000 2.120 70 F HA -0.152 4.376 4.527 0.001 0.000 0.300 70 F C 2.270 178.118 175.800 0.081 0.000 1.095 70 F CA 0.964 58.996 58.000 0.053 0.000 1.249 70 F CB -0.835 38.141 39.000 -0.040 0.000 0.995 70 F HN 0.047 nan 8.300 nan 0.000 0.480 71 V N -0.730 119.311 119.914 0.212 0.000 2.591 71 V HA -0.163 3.958 4.120 0.002 0.000 0.249 71 V C 2.428 178.552 176.094 0.049 0.000 1.053 71 V CA 1.433 63.798 62.300 0.107 0.000 1.068 71 V CB -1.204 30.658 31.823 0.064 0.000 0.689 71 V HN 0.336 nan 8.190 nan 0.000 0.462 72 A N -1.715 121.114 122.820 0.016 0.000 2.066 72 A HA -0.102 4.219 4.320 0.002 0.000 0.218 72 A C 1.963 179.468 177.584 -0.132 0.000 1.157 72 A CA 1.228 53.213 52.037 -0.087 0.000 0.670 72 A CB -0.457 18.446 19.000 -0.161 0.000 0.804 72 A HN 0.620 nan 8.150 nan 0.000 0.453 73 Y N -1.224 119.062 120.300 -0.025 0.000 2.507 73 Y HA 0.421 4.973 4.550 0.002 0.000 0.263 73 Y C 0.036 175.892 175.900 -0.074 0.000 1.093 73 Y CA -0.058 58.000 58.100 -0.070 0.000 1.285 73 Y CB 0.511 38.878 38.460 -0.156 0.000 1.115 73 Y HN 0.073 nan 8.280 nan 0.000 0.533 74 L N -0.947 120.337 121.223 0.102 0.000 2.455 74 L HA 0.583 4.924 4.340 0.002 0.000 0.264 74 L C 0.310 177.214 176.870 0.057 0.000 0.968 74 L CA -1.160 53.716 54.840 0.060 0.000 0.827 74 L CB 1.639 43.726 42.059 0.046 0.000 1.317 74 L HN -0.102 nan 8.230 nan 0.000 0.407 75 G N 1.162 109.981 108.800 0.032 0.000 2.699 75 G HA2 0.307 4.268 3.960 0.002 0.000 0.246 75 G HA3 0.307 4.268 3.960 0.002 0.000 0.246 75 G C 0.895 175.807 174.900 0.020 0.000 1.219 75 G CA -0.437 44.673 45.100 0.017 0.000 0.866 75 G HN 0.688 nan 8.290 nan 0.000 0.572 76 I N -0.148 120.423 120.570 0.002 0.000 2.394 76 I HA -0.108 4.063 4.170 0.002 0.000 0.251 76 I C 2.490 178.594 176.117 -0.022 0.000 1.136 76 I CA 0.975 62.272 61.300 -0.006 0.000 1.425 76 I CB -0.247 37.736 38.000 -0.028 0.000 1.079 76 I HN 0.420 nan 8.210 nan 0.000 0.425 77 E N 1.653 121.838 120.200 -0.025 0.000 2.017 77 E HA -0.182 4.169 4.350 0.002 0.000 0.193 77 E C 2.377 178.956 176.600 -0.035 0.000 0.997 77 E CA 1.652 58.033 56.400 -0.032 0.000 0.804 77 E CB -0.572 29.112 29.700 -0.027 0.000 0.757 77 E HN 0.444 nan 8.360 nan 0.000 0.448 78 A N 0.667 123.475 122.820 -0.021 0.000 1.917 78 A HA -0.220 4.101 4.320 0.002 0.000 0.219 78 A C 2.324 179.884 177.584 -0.041 0.000 1.182 78 A CA 1.682 53.709 52.037 -0.018 0.000 0.633 78 A CB -0.847 18.155 19.000 0.004 0.000 0.819 78 A HN 0.229 nan 8.150 nan 0.000 0.448 79 I N -0.847 119.699 120.570 -0.040 0.000 2.202 79 I HA -0.234 3.937 4.170 0.002 0.000 0.242 79 I C 2.453 178.410 176.117 -0.267 0.000 1.091 79 I CA 1.622 62.846 61.300 -0.126 0.000 1.368 79 I CB -0.407 37.582 38.000 -0.018 0.000 1.058 79 I HN 0.381 nan 8.210 nan 0.000 0.410 80 E N 0.901 121.005 120.200 -0.159 0.000 2.204 80 E HA -0.212 4.139 4.350 0.002 0.000 0.194 80 E C 1.660 178.176 176.600 -0.139 0.000 0.989 80 E CA 0.920 57.229 56.400 -0.151 0.000 0.824 80 E CB 0.065 29.717 29.700 -0.080 0.000 0.756 80 E HN 0.524 nan 8.360 nan 0.000 0.477 81 K N -0.170 120.163 120.400 -0.112 0.000 2.373 81 K HA 0.366 4.687 4.320 0.002 0.000 0.202 81 K C 0.297 176.846 176.600 -0.085 0.000 1.025 81 K CA -0.138 56.099 56.287 -0.083 0.000 1.115 81 K CB 0.790 33.259 32.500 -0.052 0.000 0.858 81 K HN -0.099 nan 8.250 nan 0.000 0.525 82 A N 1.940 124.680 122.820 -0.134 0.000 2.466 82 A HA 0.037 4.358 4.320 0.002 0.000 0.238 82 A C 0.879 178.429 177.584 -0.056 0.000 1.074 82 A CA -0.114 51.867 52.037 -0.093 0.000 0.774 82 A CB 0.504 19.417 19.000 -0.146 0.000 1.015 82 A HN 0.378 nan 8.150 nan 0.000 0.498 83 K N 0.938 121.345 120.400 0.013 0.000 2.137 83 K HA 0.132 4.453 4.320 0.002 0.000 0.202 83 K C 1.104 177.753 176.600 0.081 0.000 1.052 83 K CA 0.776 57.084 56.287 0.035 0.000 0.961 83 K CB -0.150 32.374 32.500 0.041 0.000 0.741 83 K HN 0.881 nan 8.250 nan 0.000 0.452 84 A N 1.235 124.147 122.820 0.153 0.000 2.536 84 A HA -0.075 4.246 4.320 0.002 0.000 0.234 84 A C 0.971 178.731 177.584 0.293 0.000 1.076 84 A CA 0.205 52.383 52.037 0.235 0.000 0.769 84 A CB 0.243 19.437 19.000 0.323 0.000 1.020 84 A HN 0.376 nan 8.150 nan 0.000 0.508 85 R N -0.048 120.590 120.500 0.231 0.000 2.073 85 R HA 0.001 4.342 4.340 0.002 0.000 0.234 85 R C -0.547 175.940 176.300 0.311 0.000 1.134 85 R CA 1.236 57.457 56.100 0.200 0.000 0.952 85 R CB -0.356 30.015 30.300 0.119 0.000 0.850 85 R HN 0.769 nan 8.270 nan 0.000 0.433 86 F N -1.817 118.149 119.950 0.027 0.000 2.057 86 F HA -0.244 4.284 4.527 0.001 0.000 0.415 86 F C -0.302 175.520 175.800 0.037 0.000 1.176 86 F CA 0.248 58.264 58.000 0.026 0.000 1.347 86 F CB -0.892 38.108 39.000 0.001 0.000 2.135 86 F HN 0.024 nan 8.300 nan 0.000 0.730 87 F N 4.010 123.970 119.950 0.017 0.000 2.399 87 F HA 0.531 5.059 4.527 0.001 0.000 0.342 87 F C 0.957 176.798 175.800 0.068 0.000 1.106 87 F CA 0.275 58.286 58.000 0.018 0.000 1.196 87 F CB 1.065 40.042 39.000 -0.039 0.000 1.163 87 F HN 0.965 nan 8.300 nan 0.000 0.547 88 G N 6.210 114.453 108.800 -0.929 0.000 2.427 88 G HA2 -0.310 3.651 3.960 0.002 0.000 0.189 88 G HA3 -0.310 3.651 3.960 0.002 0.000 0.189 88 G C 0.281 175.108 174.900 -0.121 0.000 0.418 88 G CA 0.296 45.074 45.100 -0.537 0.000 0.950 88 G HN 1.300 nan 8.290 nan 0.000 0.372 89 N N 0.909 119.538 118.700 -0.118 0.000 1.227 89 N HA -0.329 4.412 4.740 0.002 0.000 0.098 89 N C 1.244 176.779 175.510 0.043 0.000 0.781 89 N CA 2.296 55.327 53.050 -0.031 0.000 0.828 89 N CB -0.589 37.892 38.487 -0.010 0.000 0.924 89 N HN 1.532 nan 8.380 nan 0.000 0.694 90 R N -1.733 118.820 120.500 0.087 0.000 1.790 90 R HA 0.087 4.428 4.340 0.002 0.000 0.040 90 R C 1.245 177.586 176.300 0.068 0.000 0.744 90 R CA 0.473 56.611 56.100 0.064 0.000 2.779 90 R CB -0.603 29.651 30.300 -0.075 0.000 0.851 90 R HN 0.438 nan 8.270 nan 0.000 0.551 91 R N -0.111 120.449 120.500 0.099 0.000 2.240 91 R HA 0.153 4.494 4.340 0.002 0.000 0.203 91 R C 1.508 178.008 176.300 0.333 0.000 1.011 91 R CA 1.142 57.331 56.100 0.147 0.000 1.007 91 R CB -0.226 30.143 30.300 0.115 0.000 0.911 91 R HN 0.118 nan 8.270 nan 0.000 0.468 92 F N 0.905 120.925 119.950 0.116 0.000 2.206 92 F HA -0.026 4.501 4.527 0.001 0.000 0.298 92 F C 1.288 177.248 175.800 0.268 0.000 1.090 92 F CA 1.069 59.163 58.000 0.156 0.000 1.323 92 F CB -0.277 38.701 39.000 -0.037 0.000 1.028 92 F HN -0.101 nan 8.300 nan 0.000 0.492 93 L N 0.836 122.109 121.223 0.083 0.000 2.197 93 L HA -0.305 4.036 4.340 0.002 0.000 0.215 93 L C 2.387 179.232 176.870 -0.040 0.000 1.095 93 L CA 2.138 56.938 54.840 -0.066 0.000 0.764 93 L CB -0.960 41.112 42.059 0.023 0.000 0.897 93 L HN 0.253 nan 8.230 nan 0.000 0.436 94 K N -1.577 118.854 120.400 0.051 0.000 2.365 94 K HA -0.124 4.197 4.320 0.002 0.000 0.197 94 K C 1.509 178.065 176.600 -0.074 0.000 1.042 94 K CA 0.571 56.839 56.287 -0.030 0.000 0.987 94 K CB -0.391 32.064 32.500 -0.075 0.000 0.779 94 K HN 0.174 nan 8.250 nan 0.000 0.484 95 W N 3.423 124.667 121.300 -0.093 0.000 2.632 95 W HA -0.080 4.581 4.660 0.001 0.000 0.248 95 W C 1.510 177.997 176.519 -0.054 0.000 1.259 95 W CA 1.242 58.567 57.345 -0.033 0.000 1.288 95 W CB 0.093 29.613 29.460 0.101 0.000 1.136 95 W HN 0.443 nan 8.180 nan 0.000 0.640 96 E N -1.787 118.437 120.200 0.040 0.000 2.498 96 E HA 0.038 4.389 4.350 0.002 0.000 0.203 96 E C 1.308 177.893 176.600 -0.025 0.000 1.013 96 E CA 0.622 57.029 56.400 0.012 0.000 0.927 96 E CB -0.354 29.322 29.700 -0.039 0.000 1.012 96 E HN -0.020 nan 8.360 nan 0.000 0.482 97 T N 0.701 115.217 114.554 -0.063 0.000 2.985 97 T HA -0.037 4.314 4.350 0.002 0.000 0.266 97 T C 0.921 175.518 174.700 -0.172 0.000 1.076 97 T CA 1.470 63.509 62.100 -0.102 0.000 1.135 97 T CB 0.091 68.897 68.868 -0.104 0.000 0.890 97 T HN 0.454 nan 8.240 nan 0.000 0.480 98 T N -1.746 112.699 114.554 -0.181 0.000 2.906 98 T HA 0.567 4.918 4.350 0.002 0.000 0.295 98 T C 0.524 175.146 174.700 -0.130 0.000 1.075 98 T CA -0.923 61.020 62.100 -0.261 0.000 1.005 98 T CB 0.998 69.736 68.868 -0.216 0.000 1.136 98 T HN 0.020 nan 8.240 nan 0.000 0.498 99 F N 0.636 120.568 119.950 -0.029 0.000 2.102 99 F HA -0.039 4.489 4.527 0.002 0.000 0.298 99 F C 2.509 178.295 175.800 -0.023 0.000 1.105 99 F CA 0.897 58.890 58.000 -0.011 0.000 1.239 99 F CB -0.320 38.672 39.000 -0.013 0.000 0.991 99 F HN 0.550 nan 8.300 nan 0.000 0.474 100 E N 1.005 121.283 120.200 0.130 0.000 2.065 100 E HA -0.226 4.125 4.350 0.002 0.000 0.201 100 E C 2.181 178.770 176.600 -0.018 0.000 1.016 100 E CA 1.431 57.848 56.400 0.029 0.000 0.818 100 E CB -0.820 28.854 29.700 -0.045 0.000 0.749 100 E HN 0.384 nan 8.360 nan 0.000 0.453 101 L N 0.141 121.297 121.223 -0.113 0.000 2.072 101 L HA -0.169 4.172 4.340 0.002 0.000 0.205 101 L C 2.676 179.648 176.870 0.170 0.000 1.079 101 L CA 1.182 55.904 54.840 -0.197 0.000 0.752 101 L CB -0.410 41.346 42.059 -0.505 0.000 0.906 101 L HN 0.174 nan 8.230 nan 0.000 0.436 102 Q N 0.028 119.925 119.800 0.162 0.000 2.030 102 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 102 Q C 1.875 178.000 176.000 0.209 0.000 0.986 102 Q CA 1.882 57.817 55.803 0.221 0.000 0.843 102 Q CB 0.020 28.866 28.738 0.180 0.000 0.904 102 Q HN 0.495 nan 8.270 nan 0.000 0.420 103 D N 0.200 120.698 120.400 0.164 0.000 2.084 103 D HA -0.179 4.463 4.640 0.002 0.000 0.194 103 D C 1.697 178.078 176.300 0.135 0.000 0.990 103 D CA 1.097 55.169 54.000 0.121 0.000 0.826 103 D CB -0.230 40.623 40.800 0.088 0.000 0.971 103 D HN 0.170 nan 8.370 nan 0.000 0.453 104 K N 0.846 121.339 120.400 0.154 0.000 2.052 104 K HA -0.241 4.080 4.320 0.002 0.000 0.215 104 K C 2.060 178.783 176.600 0.206 0.000 1.053 104 K CA 1.874 58.267 56.287 0.176 0.000 0.934 104 K CB -0.141 32.487 32.500 0.213 0.000 0.717 104 K HN 0.055 nan 8.250 nan 0.000 0.450 105 A N 0.988 123.997 122.820 0.315 0.000 1.877 105 A HA -0.127 4.194 4.320 0.002 0.000 0.216 105 A C 2.196 179.881 177.584 0.169 0.000 1.186 105 A CA 1.505 53.660 52.037 0.196 0.000 0.620 105 A CB -0.668 18.515 19.000 0.305 0.000 0.822 105 A HN 0.355 nan 8.150 nan 0.000 0.443 106 L N -0.532 120.815 121.223 0.208 0.000 2.083 106 L HA -0.219 4.122 4.340 0.002 0.000 0.209 106 L C 2.660 179.570 176.870 0.066 0.000 1.083 106 L CA 1.675 56.594 54.840 0.132 0.000 0.752 106 L CB -0.583 41.514 42.059 0.065 0.000 0.899 106 L HN 0.511 nan 8.230 nan 0.000 0.433 107 E N -0.126 120.112 120.200 0.063 0.000 2.047 107 E HA -0.155 4.196 4.350 0.002 0.000 0.191 107 E C 2.224 178.839 176.600 0.025 0.000 0.987 107 E CA 1.064 57.486 56.400 0.037 0.000 0.799 107 E CB -0.390 29.334 29.700 0.040 0.000 0.752 107 E HN 0.546 nan 8.360 nan 0.000 0.449 108 G N 1.092 109.906 108.800 0.024 0.000 2.479 108 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 108 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 108 G C 1.483 176.362 174.900 -0.036 0.000 1.115 108 G CA 0.804 45.894 45.100 -0.016 0.000 0.757 108 G HN 0.328 nan 8.290 nan 0.000 0.560 109 A N -0.681 122.135 122.820 -0.006 0.000 2.267 109 A HA 0.504 4.825 4.320 0.002 0.000 0.213 109 A C 1.957 179.559 177.584 0.029 0.000 1.192 109 A CA 1.158 53.199 52.037 0.006 0.000 0.851 109 A CB -0.195 18.857 19.000 0.087 0.000 0.881 109 A HN 1.511 nan 8.150 nan 0.000 0.494 110 G N -0.327 108.484 108.800 0.018 0.000 2.143 110 G HA2 -0.231 3.730 3.960 0.002 0.000 0.248 110 G HA3 -0.231 3.730 3.960 0.002 0.000 0.248 110 G C 0.071 174.963 174.900 -0.014 0.000 0.991 110 G CA 0.352 45.466 45.100 0.023 0.000 0.689 110 G HN 0.489 nan 8.290 nan 0.000 0.522 111 I N 1.402 121.922 120.570 -0.084 0.000 2.441 111 I HA 0.253 4.424 4.170 0.002 0.000 0.287 111 I C -1.725 174.291 176.117 -0.168 0.000 1.049 111 I CA -2.156 58.969 61.300 -0.292 0.000 1.381 111 I CB 1.053 38.885 38.000 -0.282 0.000 1.409 111 I HN -0.122 nan 8.210 nan 0.000 0.523 112 P HA 0.117 nan 4.420 nan 0.000 0.267 112 P C -1.002 176.302 177.300 0.007 0.000 1.205 112 P CA -0.187 62.904 63.100 -0.015 0.000 0.765 112 P CB 0.425 32.162 31.700 0.063 0.000 0.828 113 R N 1.740 122.247 120.500 0.012 0.000 2.854 113 R HA 0.648 4.989 4.340 0.002 0.000 0.271 113 R C -0.658 175.659 176.300 0.028 0.000 0.996 113 R CA -1.177 54.928 56.100 0.008 0.000 0.961 113 R CB 0.874 31.170 30.300 -0.007 0.000 1.182 113 R HN 0.224 nan 8.270 nan 0.000 0.479 114 V N -0.612 119.319 119.914 0.028 0.000 2.673 114 V HA 0.089 4.210 4.120 0.002 0.000 0.303 114 V C 0.399 176.514 176.094 0.035 0.000 1.046 114 V CA -0.507 61.816 62.300 0.039 0.000 1.126 114 V CB 0.304 32.153 31.823 0.044 0.000 0.934 114 V HN 0.958 nan 8.190 nan 0.000 0.487 115 E N 3.758 123.985 120.200 0.046 0.000 2.373 115 E HA 0.445 4.796 4.350 0.002 0.000 0.267 115 E C -0.604 176.022 176.600 0.043 0.000 1.032 115 E CA -0.843 55.581 56.400 0.041 0.000 0.889 115 E CB 1.366 31.098 29.700 0.053 0.000 0.984 115 E HN 0.572 nan 8.360 nan 0.000 0.425 116 V N 2.992 122.913 119.914 0.012 0.000 2.686 116 V HA 0.268 4.389 4.120 0.002 0.000 0.295 116 V C -0.081 176.013 176.094 0.001 0.000 1.057 116 V CA -0.785 61.508 62.300 -0.012 0.000 1.012 116 V CB 1.494 33.280 31.823 -0.062 0.000 1.006 116 V HN 0.589 nan 8.190 nan 0.000 0.477 117 V N 3.173 123.078 119.914 -0.015 0.000 2.525 117 V HA 0.445 4.566 4.120 0.002 0.000 0.299 117 V C -0.450 175.587 176.094 -0.096 0.000 1.034 117 V CA -0.675 61.591 62.300 -0.056 0.000 0.863 117 V CB 1.792 33.550 31.823 -0.107 0.000 0.999 117 V HN 1.056 nan 8.190 nan 0.000 0.423 118 E N 7.487 127.640 120.200 -0.079 0.000 2.175 118 E HA 0.522 4.873 4.350 0.002 0.000 0.278 118 E C -2.628 173.916 176.600 -0.094 0.000 0.969 118 E CA -2.288 54.072 56.400 -0.066 0.000 0.796 118 E CB 1.474 31.150 29.700 -0.041 0.000 1.104 118 E HN 0.350 nan 8.360 nan 0.000 0.395 119 P HA -0.187 nan 4.420 nan 0.000 0.109 119 P C -1.004 176.249 177.300 -0.079 0.000 0.656 119 P CA 1.057 64.094 63.100 -0.103 0.000 1.148 119 P CB -0.301 31.366 31.700 -0.054 0.000 1.562 120 E N 0.173 120.313 120.200 -0.100 0.000 4.032 120 E HA -0.003 4.348 4.350 0.002 0.000 0.202 120 E C 0.458 177.042 176.600 -0.026 0.000 1.093 120 E CA -0.363 56.011 56.400 -0.044 0.000 1.472 120 E CB 0.320 30.004 29.700 -0.027 0.000 1.197 120 E HN 0.386 nan 8.360 nan 0.000 0.396 121 D N 0.823 121.197 120.400 -0.044 0.000 1.786 121 D HA -0.024 4.617 4.640 0.002 0.000 0.248 121 D C 0.776 177.182 176.300 0.176 0.000 1.113 121 D CA 0.441 54.494 54.000 0.088 0.000 0.933 121 D CB 0.281 41.147 40.800 0.110 0.000 1.398 121 D HN 0.090 nan 8.370 nan 0.000 0.491 122 A N -1.763 121.177 122.820 0.199 0.000 2.716 122 A HA 0.137 4.458 4.320 0.002 0.000 0.197 122 A C -0.188 177.450 177.584 0.090 0.000 1.118 122 A CA -0.345 51.764 52.037 0.120 0.000 1.293 122 A CB -0.818 18.249 19.000 0.111 0.000 1.198 122 A HN 0.536 nan 8.150 nan 0.000 0.506 123 K N 0.709 121.167 120.400 0.098 0.000 2.472 123 K HA 0.096 4.417 4.320 0.002 0.000 0.269 123 K C -2.176 174.445 176.600 0.034 0.000 1.056 123 K CA 0.302 56.629 56.287 0.065 0.000 1.158 123 K CB 0.299 32.829 32.500 0.050 0.000 0.821 123 K HN 0.341 nan 8.250 nan 0.000 0.486 124 P HA 0.140 nan 4.420 nan 0.000 0.348 124 P C -0.331 176.961 177.300 -0.014 0.000 1.208 124 P CA -0.135 62.972 63.100 0.011 0.000 0.780 124 P CB 0.546 32.246 31.700 -0.001 0.000 1.684 125 D N -1.392 118.983 120.400 -0.041 0.000 3.041 125 D HA -0.215 4.426 4.640 0.002 0.000 0.214 125 D C -0.146 176.088 176.300 -0.110 0.000 1.153 125 D CA 1.198 55.154 54.000 -0.074 0.000 0.972 125 D CB -0.452 40.316 40.800 -0.053 0.000 1.126 125 D HN 0.403 nan 8.370 nan 0.000 0.400 126 E N 0.464 120.603 120.200 -0.101 0.000 2.267 126 E HA 0.381 4.732 4.350 0.002 0.000 0.241 126 E C -0.357 176.050 176.600 -0.321 0.000 0.950 126 E CA -0.750 55.531 56.400 -0.198 0.000 0.776 126 E CB 0.162 29.823 29.700 -0.065 0.000 1.207 126 E HN 0.240 nan 8.360 nan 0.000 0.436 127 L N 1.631 122.620 121.223 -0.390 0.000 2.421 127 L HA 0.570 4.911 4.340 0.002 0.000 0.263 127 L C -0.462 176.147 176.870 -0.435 0.000 1.122 127 L CA -0.693 53.958 54.840 -0.315 0.000 0.804 127 L CB -0.033 41.783 42.059 -0.405 0.000 1.150 127 L HN 0.227 nan 8.230 nan 0.000 0.457 128 Y N -0.372 119.994 120.300 0.111 0.000 2.609 128 Y HA 0.608 5.159 4.550 0.002 0.000 0.342 128 Y C -0.860 175.217 175.900 0.296 0.000 1.058 128 Y CA -0.688 57.545 58.100 0.221 0.000 1.055 128 Y CB 1.906 40.437 38.460 0.118 0.000 1.292 128 Y HN 0.496 nan 8.280 nan 0.000 0.476 129 F N 1.569 121.702 119.950 0.304 0.000 2.421 129 F HA 0.696 5.224 4.527 0.002 0.000 0.337 129 F C -0.932 174.927 175.800 0.098 0.000 1.105 129 F CA -1.083 57.005 58.000 0.146 0.000 1.049 129 F CB 0.955 39.974 39.000 0.031 0.000 1.139 129 F HN 0.131 nan 8.300 nan 0.000 0.479 130 V N 6.845 126.452 119.914 -0.512 0.000 2.357 130 V HA 0.451 4.572 4.120 0.002 0.000 0.284 130 V C -0.046 175.777 176.094 -0.452 0.000 1.018 130 V CA -0.760 61.343 62.300 -0.328 0.000 0.841 130 V CB 1.142 32.788 31.823 -0.296 0.000 0.991 130 V HN 0.712 nan 8.190 nan 0.000 0.437 131 R N 3.822 124.281 120.500 -0.068 0.000 2.549 131 R HA 0.693 5.034 4.340 0.002 0.000 0.267 131 R C 0.218 176.674 176.300 0.260 0.000 1.045 131 R CA -0.228 55.953 56.100 0.135 0.000 1.115 131 R CB 0.486 31.002 30.300 0.359 0.000 1.121 131 R HN 0.628 nan 8.270 nan 0.000 0.543 146 G N 0.883 109.500 108.800 -0.304 0.000 2.592 146 G HA2 0.275 4.236 3.960 0.002 0.000 0.685 146 G HA3 0.275 4.236 3.960 0.002 0.000 0.685 146 G C -0.767 174.006 174.900 -0.212 0.000 1.278 146 G CA -0.168 44.866 45.100 -0.109 0.000 0.822 146 G HN 0.918 nan 8.290 nan 0.000 0.652 147 S N 0.046 115.769 115.700 0.039 0.000 2.532 147 S HA 0.829 5.300 4.470 0.002 0.000 0.299 147 S C -0.426 174.214 174.600 0.067 0.000 1.105 147 S CA -0.396 57.866 58.200 0.104 0.000 1.018 147 S CB 2.764 66.168 63.200 0.339 0.000 1.021 147 S HN 1.021 nan 8.310 nan 0.000 0.483 148 E N 1.954 122.188 120.200 0.058 0.000 2.299 148 E HA 0.707 5.058 4.350 0.002 0.000 0.260 148 E C -0.600 176.033 176.600 0.056 0.000 0.944 148 E CA -0.932 55.490 56.400 0.036 0.000 0.815 148 E CB 1.136 30.843 29.700 0.012 0.000 1.252 148 E HN 0.710 nan 8.360 nan 0.000 0.418 149 L N 0.523 121.765 121.223 0.032 0.000 2.884 149 L HA 0.272 4.613 4.340 0.002 0.000 0.199 149 L C 2.001 178.920 176.870 0.082 0.000 1.828 149 L CA -0.794 54.062 54.840 0.028 0.000 2.124 149 L CB -0.500 41.550 42.059 -0.015 0.000 2.736 149 L HN 0.687 nan 8.230 nan 0.000 0.592 150 E N 1.673 121.906 120.200 0.055 0.000 2.037 150 E HA -0.340 4.011 4.350 0.002 0.000 0.214 150 E C 1.382 178.010 176.600 0.047 0.000 1.041 150 E CA 2.203 58.641 56.400 0.064 0.000 0.872 150 E CB -1.190 28.530 29.700 0.033 0.000 0.785 150 E HN 0.757 nan 8.360 nan 0.000 0.476 151 E N 1.659 121.872 120.200 0.022 0.000 2.351 151 E HA -0.398 3.953 4.350 0.002 0.000 0.249 151 E C 1.590 178.190 176.600 0.001 0.000 1.062 151 E CA 2.434 58.839 56.400 0.008 0.000 1.066 151 E CB -0.697 29.003 29.700 -0.000 0.000 0.955 151 E HN 0.352 nan 8.360 nan 0.000 0.504 152 R N -0.589 119.909 120.500 -0.003 0.000 3.884 152 R HA -0.220 4.121 4.340 0.002 0.000 0.464 152 R C 1.317 177.591 176.300 -0.043 0.000 0.963 152 R CA 1.430 57.513 56.100 -0.028 0.000 1.408 152 R CB -2.075 28.202 30.300 -0.038 0.000 2.054 152 R HN 0.377 nan 8.270 nan 0.000 0.522 153 L N 0.482 121.687 121.223 -0.030 0.000 1.929 153 L HA -0.209 4.132 4.340 0.002 0.000 0.229 153 L C 1.696 178.541 176.870 -0.041 0.000 1.086 153 L CA 2.392 57.215 54.840 -0.028 0.000 0.798 153 L CB -1.188 40.860 42.059 -0.019 0.000 0.898 153 L HN 0.509 nan 8.230 nan 0.000 0.436 160 Y N -0.451 119.974 120.300 0.209 0.000 2.840 160 Y HA 0.848 5.399 4.550 0.002 0.000 0.324 160 Y C -1.108 174.907 175.900 0.192 0.000 1.378 160 Y CA -1.233 57.029 58.100 0.270 0.000 1.077 160 Y CB 1.360 39.880 38.460 0.100 0.000 1.361 160 Y HN 0.616 nan 8.280 nan 0.000 0.459 161 R N 0.837 121.538 120.500 0.336 0.000 2.680 161 R HA 0.749 5.090 4.340 0.002 0.000 0.269 161 R C -2.481 173.888 176.300 0.114 0.000 1.026 161 R CA -0.819 55.272 56.100 -0.014 0.000 0.889 161 R CB 2.513 32.413 30.300 -0.667 0.000 1.241 161 R HN 0.716 nan 8.270 nan 0.000 0.463 162 V N 2.761 122.714 119.914 0.063 0.000 2.417 162 V HA 0.455 4.576 4.120 0.002 0.000 0.291 162 V C -0.427 175.713 176.094 0.077 0.000 1.024 162 V CA -0.638 61.697 62.300 0.058 0.000 0.861 162 V CB 1.554 33.370 31.823 -0.012 0.000 0.985 162 V HN 0.772 nan 8.190 nan 0.000 0.436 163 E N 2.422 122.738 120.200 0.193 0.000 2.277 163 E HA 0.593 4.944 4.350 0.002 0.000 0.266 163 E C -0.818 176.009 176.600 0.378 0.000 0.901 163 E CA -1.352 55.185 56.400 0.229 0.000 0.782 163 E CB 2.248 32.072 29.700 0.207 0.000 1.228 163 E HN 0.473 nan 8.360 nan 0.000 0.424 164 R N 1.259 121.949 120.500 0.317 0.000 2.538 164 R HA 0.037 4.378 4.340 0.002 0.000 0.282 164 R C -1.094 175.338 176.300 0.220 0.000 1.009 164 R CA 0.049 56.331 56.100 0.303 0.000 1.063 164 R CB -0.097 30.313 30.300 0.183 0.000 0.945 164 R HN 0.480 nan 8.270 nan 0.000 0.414 165 F N 5.611 125.566 119.950 0.008 0.000 2.495 165 F HA 0.340 4.868 4.527 0.002 0.000 0.365 165 F C -0.258 175.549 175.800 0.012 0.000 1.090 165 F CA -0.022 57.988 58.000 0.016 0.000 1.235 165 F CB 0.427 39.398 39.000 -0.049 0.000 1.119 165 F HN 0.405 nan 8.300 nan 0.000 0.562 166 I N 7.896 128.170 120.570 -0.495 0.000 2.468 166 I HA 0.314 4.485 4.170 0.002 0.000 0.285 166 I C -2.489 173.429 176.117 -0.331 0.000 1.039 166 I CA -1.906 59.246 61.300 -0.246 0.000 1.074 166 I CB 1.811 39.741 38.000 -0.118 0.000 1.228 166 I HN 0.447 nan 8.210 nan 0.000 0.436 167 P HA 0.586 nan 4.420 nan 0.000 0.298 167 P C -0.360 176.969 177.300 0.048 0.000 1.314 167 P CA -0.508 62.621 63.100 0.048 0.000 0.854 167 P CB 1.699 33.545 31.700 0.244 0.000 1.019 168 G N 1.397 110.259 108.800 0.104 0.000 2.344 168 G HA2 0.164 4.125 3.960 0.002 0.000 0.252 168 G HA3 0.164 4.125 3.960 0.002 0.000 0.252 168 G C -0.570 174.345 174.900 0.026 0.000 1.415 168 G CA -0.512 44.615 45.100 0.044 0.000 1.224 168 G HN 0.647 nan 8.290 nan 0.000 0.616 169 V N 1.037 121.034 119.914 0.138 0.000 3.932 169 V HA -0.260 3.861 4.120 0.002 0.000 0.535 169 V C -0.439 175.672 176.094 0.029 0.000 0.690 169 V CA 0.822 63.218 62.300 0.161 0.000 2.073 169 V CB -0.268 31.633 31.823 0.130 0.000 2.455 169 V HN 1.179 nan 8.190 nan 0.000 0.518 170 Y N 6.868 127.237 120.300 0.115 0.000 2.342 170 Y HA 0.682 5.233 4.550 0.002 0.000 0.338 170 Y C 0.532 176.483 175.900 0.085 0.000 0.965 170 Y CA -0.617 57.524 58.100 0.068 0.000 1.159 170 Y CB 1.524 40.041 38.460 0.095 0.000 1.157 170 Y HN 0.608 nan 8.280 nan 0.000 0.486 171 L N 4.601 125.799 121.223 -0.042 0.000 2.317 171 L HA 0.470 4.811 4.340 0.002 0.000 0.281 171 L C -1.301 175.387 176.870 -0.303 0.000 1.024 171 L CA -1.013 53.830 54.840 0.005 0.000 0.810 171 L CB 1.207 43.322 42.059 0.093 0.000 1.240 171 L HN 0.491 nan 8.230 nan 0.000 0.427 172 Y N 2.092 122.380 120.300 -0.020 0.000 2.464 172 Y HA 0.396 4.947 4.550 0.002 0.000 0.326 172 Y C -0.106 175.548 175.900 -0.410 0.000 0.969 172 Y CA -0.937 57.066 58.100 -0.161 0.000 1.270 172 Y CB 1.399 39.719 38.460 -0.233 0.000 1.103 172 Y HN 0.161 nan 8.280 nan 0.000 0.491 173 V N 4.164 123.931 119.914 -0.245 0.000 2.461 173 V HA 0.189 4.310 4.120 0.002 0.000 0.275 173 V C 0.042 175.733 176.094 -0.672 0.000 1.047 173 V CA -0.693 61.341 62.300 -0.444 0.000 0.955 173 V CB 0.096 31.743 31.823 -0.294 0.000 0.988 173 V HN 0.622 nan 8.190 nan 0.000 0.471 174 H N 4.850 123.676 119.070 -0.407 0.000 2.488 174 H HA 0.540 5.097 4.556 0.002 0.000 0.322 174 H C -0.815 174.185 175.328 -0.546 0.000 1.078 174 H CA -0.249 55.596 56.048 -0.338 0.000 1.260 174 H CB 1.181 30.819 29.762 -0.207 0.000 1.425 174 H HN 0.496 nan 8.280 nan 0.000 0.471 175 F N 1.578 121.388 119.950 -0.233 0.000 2.598 175 F HA 0.392 4.920 4.527 0.002 0.000 0.327 175 F C -0.469 175.334 175.800 0.004 0.000 1.057 175 F CA -1.012 56.815 58.000 -0.290 0.000 0.957 175 F CB 2.113 40.541 39.000 -0.952 0.000 1.278 175 F HN 0.353 nan 8.300 nan 0.000 0.484 176 F N 2.635 122.771 119.950 0.311 0.000 2.941 176 F HA 0.326 4.854 4.527 0.002 0.000 0.359 176 F C -1.620 174.411 175.800 0.385 0.000 1.231 176 F CA -0.821 57.385 58.000 0.343 0.000 1.089 176 F CB 0.528 39.654 39.000 0.209 0.000 1.407 176 F HN 0.388 nan 8.300 nan 0.000 0.538 177 Y N 5.266 125.662 120.300 0.160 0.000 2.336 177 Y HA 0.498 5.049 4.550 0.002 0.000 0.335 177 Y C -0.257 175.619 175.900 -0.039 0.000 1.046 177 Y CA -0.603 57.571 58.100 0.123 0.000 1.198 177 Y CB 1.003 39.492 38.460 0.047 0.000 1.182 177 Y HN 0.522 nan 8.280 nan 0.000 0.502 178 S N 6.785 122.080 115.700 -0.676 0.000 2.456 178 S HA 0.472 4.943 4.470 0.002 0.000 0.316 178 S C -2.562 171.675 174.600 -0.606 0.000 1.089 178 S CA -1.507 56.479 58.200 -0.356 0.000 1.101 178 S CB 2.271 65.601 63.200 0.216 0.000 0.995 178 S HN 0.532 nan 8.310 nan 0.000 0.468 179 P HA 0.010 nan 4.420 nan 0.000 0.215 179 P C 1.507 178.772 177.300 -0.059 0.000 1.157 179 P CA 0.426 63.425 63.100 -0.168 0.000 0.856 179 P CB -0.001 31.664 31.700 -0.059 0.000 0.786 180 I N -1.172 119.402 120.570 0.007 0.000 2.300 180 I HA -0.200 3.971 4.170 0.002 0.000 0.252 180 I C 1.882 178.033 176.117 0.057 0.000 1.119 180 I CA 1.872 63.208 61.300 0.060 0.000 1.384 180 I CB -1.324 36.748 38.000 0.120 0.000 1.062 180 I HN 0.062 nan 8.210 nan 0.000 0.426 181 L N -0.634 120.610 121.223 0.035 0.000 2.731 181 L HA 0.185 4.526 4.340 0.002 0.000 0.240 181 L C 0.279 177.151 176.870 0.004 0.000 1.120 181 L CA 0.036 54.900 54.840 0.039 0.000 0.913 181 L CB 0.006 42.110 42.059 0.076 0.000 1.213 181 L HN 0.166 nan 8.230 nan 0.000 0.515 182 E N 1.916 122.077 120.200 -0.066 0.000 2.297 182 E HA -0.234 4.117 4.350 0.002 0.000 0.228 182 E C -0.022 176.632 176.600 0.090 0.000 1.213 182 E CA 0.342 56.740 56.400 -0.002 0.000 0.712 182 E CB -1.163 28.585 29.700 0.081 0.000 1.202 182 E HN 0.623 nan 8.360 nan 0.000 0.376 183 R N -0.687 119.804 120.500 -0.014 0.000 2.739 183 R HA 0.648 4.989 4.340 0.002 0.000 0.271 183 R C -1.407 175.047 176.300 0.256 0.000 1.010 183 R CA -1.164 55.049 56.100 0.189 0.000 0.897 183 R CB 1.055 31.440 30.300 0.143 0.000 1.236 183 R HN 0.009 nan 8.270 nan 0.000 0.466 184 L N 1.205 122.689 121.223 0.435 0.000 2.282 184 L HA 0.447 4.788 4.340 0.002 0.000 0.288 184 L C -0.906 176.208 176.870 0.407 0.000 1.033 184 L CA 0.096 55.239 54.840 0.505 0.000 0.807 184 L CB 1.406 43.729 42.059 0.439 0.000 1.209 184 L HN 0.732 nan 8.230 nan 0.000 0.423 185 E N 4.738 125.119 120.200 0.302 0.000 2.145 185 E HA 0.313 4.664 4.350 0.002 0.000 0.270 185 E C -1.291 175.473 176.600 0.273 0.000 0.906 185 E CA -0.840 55.537 56.400 -0.037 0.000 0.761 185 E CB 1.824 31.294 29.700 -0.384 0.000 1.116 185 E HN 0.405 nan 8.360 nan 0.000 0.408 186 L N 5.838 127.251 121.223 0.316 0.000 2.282 186 L HA 0.225 4.566 4.340 0.002 0.000 0.287 186 L C -0.364 176.593 176.870 0.147 0.000 1.075 186 L CA 0.333 55.255 54.840 0.136 0.000 0.839 186 L CB 0.110 42.257 42.059 0.147 0.000 1.219 186 L HN 0.761 nan 8.230 nan 0.000 0.434 187 L N 4.671 125.941 121.223 0.078 0.000 2.640 187 L HA 0.490 4.831 4.340 0.002 0.000 0.230 187 L C 0.834 177.709 176.870 0.008 0.000 1.123 187 L CA 0.206 55.134 54.840 0.146 0.000 0.900 187 L CB 0.152 42.277 42.059 0.109 0.000 1.146 187 L HN 0.795 nan 8.230 nan 0.000 0.484 188 G N -0.645 108.091 108.800 -0.106 0.000 2.355 188 G HA2 0.420 4.381 3.960 0.002 0.000 0.296 188 G HA3 0.420 4.381 3.960 0.002 0.000 0.296 188 G C -1.957 172.719 174.900 -0.374 0.000 1.507 188 G CA -0.517 44.246 45.100 -0.562 0.000 0.823 188 G HN -0.323 nan 8.290 nan 0.000 0.569 189 V N 0.861 120.541 119.914 -0.390 0.000 2.525 189 V HA 0.579 4.700 4.120 0.002 0.000 0.299 189 V C -0.664 175.477 176.094 0.079 0.000 1.034 189 V CA -0.561 61.666 62.300 -0.120 0.000 0.863 189 V CB 1.614 33.417 31.823 -0.033 0.000 0.999 189 V HN 0.978 nan 8.190 nan 0.000 0.423 190 D N 2.917 123.442 120.400 0.207 0.000 2.326 190 D HA 0.621 5.262 4.640 0.002 0.000 0.248 190 D C -0.634 175.846 176.300 0.300 0.000 1.001 190 D CA -0.391 53.818 54.000 0.348 0.000 0.961 190 D CB 2.084 43.195 40.800 0.518 0.000 1.183 190 D HN 0.701 nan 8.370 nan 0.000 0.502 191 E N 1.272 121.600 120.200 0.213 0.000 2.263 191 E HA 0.286 4.637 4.350 0.002 0.000 0.268 191 E C -0.733 175.905 176.600 0.065 0.000 0.884 191 E CA -0.949 55.577 56.400 0.210 0.000 0.766 191 E CB 0.836 30.638 29.700 0.171 0.000 1.196 191 E HN 0.302 nan 8.360 nan 0.000 0.416 192 R N 1.946 122.441 120.500 -0.010 0.000 2.539 192 R HA 0.288 4.629 4.340 0.002 0.000 0.275 192 R C -0.481 175.812 176.300 -0.012 0.000 1.077 192 R CA -0.498 55.538 56.100 -0.106 0.000 1.097 192 R CB 1.063 31.238 30.300 -0.209 0.000 1.018 192 R HN 0.277 nan 8.270 nan 0.000 0.483 193 V N 4.833 124.728 119.914 -0.032 0.000 2.311 193 V HA 0.189 4.310 4.120 0.002 0.000 0.275 193 V C -0.048 176.033 176.094 -0.021 0.000 1.022 193 V CA -0.595 61.697 62.300 -0.014 0.000 0.830 193 V CB 0.978 32.789 31.823 -0.019 0.000 1.012 193 V HN 0.403 nan 8.190 nan 0.000 0.452 194 L N 4.765 125.978 121.223 -0.016 0.000 2.358 194 L HA 0.516 4.857 4.340 0.002 0.000 0.268 194 L C 1.238 178.075 176.870 -0.056 0.000 1.032 194 L CA -0.112 54.709 54.840 -0.032 0.000 0.805 194 L CB 1.395 43.432 42.059 -0.038 0.000 1.253 194 L HN 0.654 nan 8.230 nan 0.000 0.452 195 I N -1.010 119.517 120.570 -0.071 0.000 3.111 195 I HA 0.062 4.233 4.170 0.002 0.000 0.272 195 I C 1.449 177.499 176.117 -0.112 0.000 1.268 195 I CA 0.807 62.065 61.300 -0.070 0.000 1.467 195 I CB -0.133 37.836 38.000 -0.052 0.000 1.087 195 I HN 0.584 nan 8.210 nan 0.000 0.467 196 A N 1.159 123.864 122.820 -0.192 0.000 2.247 196 A HA -0.010 4.311 4.320 0.002 0.000 0.205 196 A C 0.745 178.245 177.584 -0.140 0.000 1.261 196 A CA 0.503 52.380 52.037 -0.266 0.000 0.853 196 A CB -0.763 17.890 19.000 -0.577 0.000 0.793 196 A HN 0.481 nan 8.150 nan 0.000 0.487 197 D N -0.942 119.410 120.400 -0.080 0.000 2.312 197 D HA 0.390 5.031 4.640 0.002 0.000 0.290 197 D C 1.717 178.003 176.300 -0.023 0.000 1.170 197 D CA 0.810 54.789 54.000 -0.035 0.000 1.085 197 D CB -0.488 40.302 40.800 -0.015 0.000 1.154 197 D HN 0.284 nan 8.370 nan 0.000 0.535 198 G N -0.105 108.696 108.800 0.003 0.000 2.230 198 G HA2 -0.346 3.615 3.960 0.002 0.000 0.270 198 G HA3 -0.346 3.615 3.960 0.002 0.000 0.270 198 G C 1.008 175.922 174.900 0.022 0.000 0.987 198 G CA 1.183 46.296 45.100 0.022 0.000 0.664 198 G HN 0.312 nan 8.290 nan 0.000 0.539 199 N N -0.402 118.292 118.700 -0.009 0.000 2.348 199 N HA 0.362 5.103 4.740 0.002 0.000 0.183 199 N C 2.337 177.834 175.510 -0.021 0.000 1.094 199 N CA 1.077 54.099 53.050 -0.046 0.000 0.885 199 N CB -0.309 38.135 38.487 -0.073 0.000 1.065 199 N HN 0.476 nan 8.380 nan 0.000 0.472 200 A N 1.663 124.491 122.820 0.012 0.000 1.902 200 A HA -0.103 4.218 4.320 0.002 0.000 0.217 200 A C 2.131 179.757 177.584 0.071 0.000 1.181 200 A CA 1.100 53.158 52.037 0.035 0.000 0.623 200 A CB -0.133 18.890 19.000 0.038 0.000 0.818 200 A HN 0.089 nan 8.150 nan 0.000 0.443 201 R N -2.458 118.099 120.500 0.096 0.000 2.062 201 R HA -0.029 4.312 4.340 0.002 0.000 0.229 201 R C 0.411 176.887 176.300 0.293 0.000 1.128 201 R CA 0.892 57.083 56.100 0.152 0.000 0.960 201 R CB -0.267 30.111 30.300 0.130 0.000 0.855 201 R HN 0.760 nan 8.270 nan 0.000 0.432 202 W N 2.872 124.175 121.300 0.005 0.000 3.097 202 W HA 0.255 4.916 4.660 0.002 0.000 0.325 202 W C -2.975 173.547 176.519 0.004 0.000 1.056 202 W CA -1.911 55.437 57.345 0.005 0.000 1.254 202 W CB 1.740 31.201 29.460 0.003 0.000 1.202 202 W HN -0.144 nan 8.180 nan 0.000 0.400 203 P HA 0.035 nan 4.420 nan 0.000 0.268 203 P C -0.058 176.887 177.300 -0.592 0.000 1.204 203 P CA 0.376 63.169 63.100 -0.511 0.000 0.768 203 P CB 2.419 33.839 31.700 -0.465 0.000 0.842 204 V N 3.281 123.028 119.914 -0.278 0.000 3.264 204 V HA 0.191 4.312 4.120 0.002 0.000 0.217 204 V C 0.717 176.747 176.094 -0.107 0.000 1.236 204 V CA 1.051 63.255 62.300 -0.161 0.000 1.287 204 V CB -0.397 31.399 31.823 -0.045 0.000 1.241 204 V HN 0.624 nan 8.190 nan 0.000 0.518 205 K N 0.175 120.529 120.400 -0.077 0.000 2.555 205 K HA 0.565 4.887 4.320 0.002 0.000 0.279 205 K C -3.304 173.270 176.600 -0.043 0.000 0.986 205 K CA -1.907 54.349 56.287 -0.052 0.000 0.880 205 K CB 1.410 33.892 32.500 -0.029 0.000 1.474 205 K HN -0.062 nan 8.250 nan 0.000 0.433 206 P HA 0.047 nan 4.420 nan 0.000 0.262 206 P C -1.056 176.238 177.300 -0.010 0.000 1.199 206 P CA -0.159 62.947 63.100 0.010 0.000 0.763 206 P CB 0.223 31.953 31.700 0.049 0.000 0.790 207 L N 6.828 128.010 121.223 -0.068 0.000 2.358 207 L HA 0.580 4.921 4.340 0.002 0.000 0.268 207 L C -2.015 174.763 176.870 -0.153 0.000 1.032 207 L CA -2.472 52.304 54.840 -0.108 0.000 0.805 207 L CB -0.054 41.917 42.059 -0.146 0.000 1.253 207 L HN 0.234 nan 8.230 nan 0.000 0.452 208 P HA 0.094 nan 4.420 nan 0.000 0.271 208 P C -0.656 176.579 177.300 -0.108 0.000 1.218 208 P CA 0.135 63.234 63.100 -0.002 0.000 0.780 208 P CB 0.207 31.917 31.700 0.016 0.000 0.901 209 Y N -0.570 119.778 120.300 0.079 0.000 2.583 209 Y HA 0.097 4.648 4.550 0.002 0.000 0.294 209 Y C 0.842 176.777 175.900 0.058 0.000 1.170 209 Y CA 0.042 58.193 58.100 0.084 0.000 1.265 209 Y CB -0.833 37.722 38.460 0.158 0.000 1.119 209 Y HN 0.178 nan 8.280 nan 0.000 0.522 210 T N 2.971 117.599 114.554 0.124 0.000 2.902 210 T HA 0.141 4.492 4.350 0.002 0.000 0.301 210 T C 0.392 175.116 174.700 0.040 0.000 1.012 210 T CA -0.308 61.841 62.100 0.080 0.000 1.151 210 T CB 0.026 68.923 68.868 0.048 0.000 0.946 210 T HN 0.314 nan 8.240 nan 0.000 0.542 211 I N 1.641 122.230 120.570 0.031 0.000 2.575 211 I HA 0.309 4.480 4.170 0.002 0.000 0.285 211 I C 0.653 176.760 176.117 -0.017 0.000 1.085 211 I CA -0.292 61.003 61.300 -0.008 0.000 1.403 211 I CB 0.836 38.811 38.000 -0.040 0.000 1.409 211 I HN 0.379 nan 8.210 nan 0.000 0.557 212 V N 4.558 124.454 119.914 -0.029 0.000 3.212 212 V HA 0.543 4.664 4.120 0.002 0.000 0.244 212 V C 1.085 177.152 176.094 -0.045 0.000 1.151 212 V CA 0.713 62.993 62.300 -0.032 0.000 1.119 212 V CB -0.408 31.397 31.823 -0.030 0.000 0.838 212 V HN 1.104 nan 8.190 nan 0.000 0.470 213 G N -0.487 108.283 108.800 -0.051 0.000 2.561 213 G HA2 0.447 4.408 3.960 0.002 0.000 0.310 213 G HA3 0.447 4.408 3.960 0.002 0.000 0.310 213 G C -2.074 172.785 174.900 -0.067 0.000 1.292 213 G CA -0.573 44.491 45.100 -0.060 0.000 0.811 213 G HN 0.082 nan 8.290 nan 0.000 0.482 214 N N 0.050 118.713 118.700 -0.062 0.000 2.264 214 N HA 0.455 5.196 4.740 0.002 0.000 0.288 214 N C -1.250 174.242 175.510 -0.030 0.000 1.094 214 N CA -0.629 52.391 53.050 -0.050 0.000 0.817 214 N CB 2.869 41.324 38.487 -0.054 0.000 1.604 214 N HN 0.387 nan 8.380 nan 0.000 0.473 215 R N 0.729 121.233 120.500 0.006 0.000 2.437 215 R HA 0.559 4.900 4.340 0.002 0.000 0.310 215 R C -0.378 175.952 176.300 0.051 0.000 0.955 215 R CA -0.714 55.395 56.100 0.015 0.000 0.851 215 R CB 1.817 32.138 30.300 0.035 0.000 1.161 215 R HN 0.576 nan 8.270 nan 0.000 0.446 216 A N 4.360 127.179 122.820 -0.001 0.000 2.450 216 A HA 0.342 4.663 4.320 0.002 0.000 0.255 216 A C -0.055 177.587 177.584 0.097 0.000 1.096 216 A CA -0.244 51.818 52.037 0.041 0.000 0.778 216 A CB 0.205 19.122 19.000 -0.139 0.000 1.031 216 A HN 0.831 nan 8.150 nan 0.000 0.494 217 I N 1.790 122.442 120.570 0.138 0.000 2.533 217 I HA 0.654 4.825 4.170 0.002 0.000 0.290 217 I C 0.040 176.213 176.117 0.093 0.000 1.056 217 I CA -0.888 60.477 61.300 0.108 0.000 1.057 217 I CB 1.843 39.907 38.000 0.107 0.000 1.240 217 I HN 0.656 nan 8.210 nan 0.000 0.423 218 A N 7.901 130.803 122.820 0.138 0.000 2.415 218 A HA 0.409 4.730 4.320 0.002 0.000 0.309 218 A C -0.491 177.197 177.584 0.173 0.000 1.356 218 A CA -0.408 51.754 52.037 0.209 0.000 0.998 218 A CB 0.047 19.243 19.000 0.327 0.000 1.145 218 A HN 0.728 nan 8.150 nan 0.000 0.545 219 L N 2.410 123.733 121.223 0.166 0.000 2.461 219 L HA 0.147 4.488 4.340 0.002 0.000 0.272 219 L C 1.188 178.111 176.870 0.088 0.000 1.197 219 L CA 0.096 54.995 54.840 0.098 0.000 0.836 219 L CB 0.377 42.485 42.059 0.082 0.000 1.105 219 L HN 0.740 nan 8.230 nan 0.000 0.477 220 R N 3.279 123.793 120.500 0.022 0.000 2.502 220 R HA -0.073 4.268 4.340 0.002 0.000 0.292 220 R C 1.064 177.370 176.300 0.009 0.000 0.998 220 R CA 0.384 56.494 56.100 0.015 0.000 1.056 220 R CB 0.327 30.611 30.300 -0.026 0.000 0.939 220 R HN 0.889 nan 8.270 nan 0.000 0.411 221 E N 2.089 122.305 120.200 0.027 0.000 2.209 221 E HA -0.201 4.150 4.350 0.002 0.000 0.196 221 E C 1.265 177.852 176.600 -0.022 0.000 0.993 221 E CA 1.683 58.083 56.400 0.000 0.000 0.819 221 E CB 0.153 29.862 29.700 0.015 0.000 0.745 221 E HN 0.768 nan 8.360 nan 0.000 0.477 222 S N -0.409 115.282 115.700 -0.016 0.000 2.515 222 S HA -0.043 4.428 4.470 0.002 0.000 0.231 222 S C 1.724 176.312 174.600 -0.019 0.000 0.987 222 S CA 0.397 58.586 58.200 -0.018 0.000 0.936 222 S CB -0.117 63.076 63.200 -0.012 0.000 0.766 222 S HN 0.301 nan 8.310 nan 0.000 0.528 223 L N 0.103 121.310 121.223 -0.026 0.000 2.513 223 L HA 0.300 4.641 4.340 0.002 0.000 0.222 223 L C 2.210 179.099 176.870 0.031 0.000 1.096 223 L CA 0.108 54.949 54.840 0.002 0.000 0.857 223 L CB -0.358 41.662 42.059 -0.064 0.000 1.026 223 L HN 0.258 nan 8.230 nan 0.000 0.469 224 L N 0.441 121.656 121.223 -0.014 0.000 2.017 224 L HA -0.142 4.199 4.340 0.002 0.000 0.208 224 L C -0.105 176.769 176.870 0.007 0.000 1.073 224 L CA 1.561 56.383 54.840 -0.029 0.000 0.745 224 L CB -1.801 40.193 42.059 -0.109 0.000 0.894 224 L HN 0.205 nan 8.230 nan 0.000 0.432 225 P HA -0.220 nan 4.420 nan 0.000 0.216 225 P C 1.631 178.952 177.300 0.035 0.000 1.153 225 P CA 1.251 64.370 63.100 0.033 0.000 0.858 225 P CB -0.036 31.664 31.700 0.000 0.000 0.789 226 Q N -0.648 119.122 119.800 -0.050 0.000 2.084 226 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 226 Q C 2.149 177.916 176.000 -0.388 0.000 0.978 226 Q CA 1.418 57.085 55.803 -0.226 0.000 0.844 226 Q CB -0.781 27.876 28.738 -0.135 0.000 0.898 226 Q HN 0.312 nan 8.270 nan 0.000 0.426 227 L N -0.817 120.309 121.223 -0.161 0.000 2.109 227 L HA -0.185 4.156 4.340 0.002 0.000 0.207 227 L C 2.370 179.394 176.870 0.257 0.000 1.086 227 L CA 1.038 55.860 54.840 -0.030 0.000 0.760 227 L CB -0.628 41.417 42.059 -0.023 0.000 0.910 227 L HN 0.214 nan 8.230 nan 0.000 0.437 228 Y N 1.340 121.710 120.300 0.118 0.000 2.181 228 Y HA -0.290 4.261 4.550 0.002 0.000 0.288 228 Y C 2.275 178.211 175.900 0.060 0.000 1.146 228 Y CA 1.632 59.839 58.100 0.177 0.000 1.164 228 Y CB -0.289 38.241 38.460 0.117 0.000 0.982 228 Y HN 0.234 nan 8.280 nan 0.000 0.515 229 D N -0.695 119.674 120.400 -0.052 0.000 2.097 229 D HA -0.251 4.390 4.640 0.002 0.000 0.195 229 D C 2.227 178.489 176.300 -0.063 0.000 0.989 229 D CA 1.913 55.822 54.000 -0.152 0.000 0.827 229 D CB -0.860 39.853 40.800 -0.146 0.000 0.966 229 D HN 0.527 nan 8.370 nan 0.000 0.456 230 Y N 1.085 121.375 120.300 -0.017 0.000 2.181 230 Y HA -0.148 4.403 4.550 0.002 0.000 0.288 230 Y C 2.723 178.597 175.900 -0.043 0.000 1.146 230 Y CA 0.587 58.698 58.100 0.019 0.000 1.164 230 Y CB -0.264 38.260 38.460 0.107 0.000 0.982 230 Y HN 0.016 nan 8.280 nan 0.000 0.515 231 G N 0.245 109.029 108.800 -0.028 0.000 2.433 231 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 231 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 231 G C 1.607 176.357 174.900 -0.249 0.000 1.186 231 G CA 0.787 45.642 45.100 -0.409 0.000 0.779 231 G HN 0.279 nan 8.290 nan 0.000 0.543 232 L N 0.657 121.670 121.223 -0.349 0.000 2.013 232 L HA -0.181 4.160 4.340 0.002 0.000 0.212 232 L C 3.438 180.177 176.870 -0.219 0.000 1.073 232 L CA 1.306 55.946 54.840 -0.334 0.000 0.753 232 L CB -0.379 41.423 42.059 -0.429 0.000 0.890 232 L HN 0.345 nan 8.230 nan 0.000 0.432 233 A N -0.654 122.094 122.820 -0.122 0.000 1.902 233 A HA -0.279 4.042 4.320 0.002 0.000 0.217 233 A C 2.119 179.642 177.584 -0.102 0.000 1.181 233 A CA 1.526 53.517 52.037 -0.077 0.000 0.623 233 A CB -0.818 18.198 19.000 0.027 0.000 0.818 233 A HN 0.413 nan 8.150 nan 0.000 0.443 234 F N 0.690 120.517 119.950 -0.205 0.000 2.134 234 F HA -0.155 4.373 4.527 0.002 0.000 0.299 234 F C 2.268 177.803 175.800 -0.442 0.000 1.097 234 F CA 1.830 59.670 58.000 -0.267 0.000 1.264 234 F CB -0.289 38.595 39.000 -0.193 0.000 1.001 234 F HN 0.035 nan 8.300 nan 0.000 0.479 235 V N 1.171 120.815 119.914 -0.450 0.000 2.295 235 V HA -0.311 3.810 4.120 0.002 0.000 0.246 235 V C 2.624 178.345 176.094 -0.620 0.000 1.049 235 V CA 1.964 63.864 62.300 -0.667 0.000 1.024 235 V CB -0.690 30.752 31.823 -0.634 0.000 0.648 235 V HN 0.228 nan 8.190 nan 0.000 0.447 236 R N 0.762 120.990 120.500 -0.452 0.000 2.097 236 R HA -0.108 4.233 4.340 0.002 0.000 0.236 236 R C 1.755 177.822 176.300 -0.388 0.000 1.135 236 R CA 1.777 57.657 56.100 -0.366 0.000 0.934 236 R CB -1.606 28.542 30.300 -0.253 0.000 0.846 236 R HN 0.685 nan 8.270 nan 0.000 0.431 240 E N 0.691 120.696 120.200 -0.325 0.000 2.075 240 E HA 0.042 4.393 4.350 0.002 0.000 0.193 240 E C 1.509 177.979 176.600 -0.217 0.000 0.950 240 E CA 0.513 56.774 56.400 -0.230 0.000 0.859 240 E CB -0.062 29.519 29.700 -0.199 0.000 0.846 240 E HN 0.036 nan 8.360 nan 0.000 0.467 241 L N 1.056 122.115 121.223 -0.274 0.000 2.197 241 L HA -0.168 4.173 4.340 0.002 0.000 0.215 241 L C 0.710 177.478 176.870 -0.170 0.000 1.095 241 L CA 1.480 56.192 54.840 -0.214 0.000 0.764 241 L CB -0.322 41.504 42.059 -0.388 0.000 0.897 241 L HN 0.080 nan 8.230 nan 0.000 0.436 242 E N -2.181 117.825 120.200 -0.324 0.000 2.908 242 E HA 0.234 4.585 4.350 0.002 0.000 0.291 242 E C -1.943 174.523 176.600 -0.223 0.000 1.154 242 E CA -1.977 54.300 56.400 -0.205 0.000 0.784 242 E CB 0.731 30.232 29.700 -0.332 0.000 1.500 242 E HN -0.181 nan 8.360 nan 0.000 0.382 243 P HA -0.323 nan 4.420 nan 0.000 0.260 243 P C -1.594 175.598 177.300 -0.179 0.000 0.772 243 P CA 3.123 66.141 63.100 -0.137 0.000 1.039 243 P CB -0.902 30.747 31.700 -0.085 0.000 0.829 244 P HA 0.015 nan 4.420 nan 0.000 0.220 244 P C 0.403 177.528 177.300 -0.292 0.000 1.152 244 P CA 1.995 64.982 63.100 -0.189 0.000 0.812 244 P CB -0.462 31.151 31.700 -0.144 0.000 0.792 245 G N 0.904 109.474 108.800 -0.384 0.000 2.515 245 G HA2 -0.108 3.853 3.960 0.002 0.000 0.208 245 G HA3 -0.108 3.853 3.960 0.002 0.000 0.208 245 G C -0.078 174.381 174.900 -0.736 0.000 0.737 245 G CA -0.209 44.516 45.100 -0.625 0.000 0.987 245 G HN 0.321 nan 8.290 nan 0.000 0.307 246 V N 1.938 121.289 119.914 -0.939 0.000 3.865 246 V HA -0.253 3.868 4.120 0.002 0.000 0.463 246 V C 1.575 177.474 176.094 -0.324 0.000 0.682 246 V CA 1.334 63.137 62.300 -0.829 0.000 1.913 246 V CB -1.357 29.841 31.823 -1.042 0.000 2.326 246 V HN 0.918 nan 8.190 nan 0.000 0.496 247 I N 1.393 121.851 120.570 -0.186 0.000 3.445 247 I HA 0.244 4.415 4.170 0.002 0.000 0.288 247 I C 1.793 177.773 176.117 -0.228 0.000 1.198 247 I CA 1.366 62.576 61.300 -0.150 0.000 1.417 247 I CB 0.603 38.463 38.000 -0.234 0.000 1.205 247 I HN 0.731 nan 8.210 nan 0.000 0.448 248 G N 1.507 110.223 108.800 -0.140 0.000 3.157 248 G HA2 0.311 4.272 3.960 0.002 0.000 0.206 248 G HA3 0.311 4.272 3.960 0.002 0.000 0.206 248 G C -2.494 172.276 174.900 -0.217 0.000 1.903 248 G CA -0.144 44.764 45.100 -0.321 0.000 0.771 248 G HN -0.074 nan 8.290 nan 0.000 0.750 249 P HA 0.479 nan 4.420 nan 0.000 0.284 249 P C -1.456 176.199 177.300 0.593 0.000 1.258 249 P CA -0.173 63.191 63.100 0.440 0.000 0.824 249 P CB 1.392 33.364 31.700 0.453 0.000 1.038 250 F N -1.195 118.988 119.950 0.388 0.000 2.741 250 F HA 0.817 5.345 4.527 0.002 0.000 0.311 250 F C -2.140 173.880 175.800 0.365 0.000 1.149 250 F CA -1.304 56.929 58.000 0.389 0.000 0.930 250 F CB 0.886 40.189 39.000 0.506 0.000 1.312 250 F HN 0.502 nan 8.300 nan 0.000 0.450 251 A N 2.245 125.214 122.820 0.248 0.000 2.486 251 A HA 0.806 5.127 4.320 0.002 0.000 0.300 251 A C -1.983 175.599 177.584 -0.004 0.000 1.048 251 A CA -0.871 51.224 52.037 0.096 0.000 0.696 251 A CB 1.678 20.812 19.000 0.223 0.000 1.278 251 A HN 0.880 nan 8.150 nan 0.000 0.405 252 L N 2.386 123.609 121.223 0.000 0.000 2.307 252 L HA 0.461 4.802 4.340 0.002 0.000 0.284 252 L C -0.423 176.347 176.870 -0.165 0.000 1.023 252 L CA -0.446 54.262 54.840 -0.219 0.000 0.810 252 L CB 1.477 43.477 42.059 -0.097 0.000 1.231 252 L HN 0.798 nan 8.230 nan 0.000 0.423 253 H N 3.314 122.084 119.070 -0.499 0.000 2.488 253 H HA 0.501 5.058 4.556 0.002 0.000 0.322 253 H C -1.076 173.836 175.328 -0.693 0.000 1.078 253 H CA -0.547 55.193 56.048 -0.514 0.000 1.260 253 H CB 1.394 30.999 29.762 -0.263 0.000 1.425 253 H HN 0.343 nan 8.280 nan 0.000 0.471 254 F N 0.715 120.528 119.950 -0.229 0.000 2.611 254 F HA 0.595 5.123 4.527 0.002 0.000 0.324 254 F C -0.253 175.385 175.800 -0.269 0.000 1.061 254 F CA -1.064 56.849 58.000 -0.144 0.000 0.954 254 F CB 1.794 40.761 39.000 -0.056 0.000 1.301 254 F HN 0.497 nan 8.300 nan 0.000 0.482 255 A N 1.317 124.129 122.820 -0.013 0.000 2.311 255 A HA 0.529 4.851 4.320 0.002 0.000 0.306 255 A C -2.076 175.438 177.584 -0.116 0.000 1.189 255 A CA -0.467 51.227 52.037 -0.572 0.000 0.791 255 A CB 0.150 18.843 19.000 -0.511 0.000 1.172 255 A HN 0.643 nan 8.150 nan 0.000 0.481 256 Y N 2.428 122.552 120.300 -0.293 0.000 2.477 256 Y HA 0.285 4.836 4.550 0.002 0.000 0.349 256 Y C 0.606 176.368 175.900 -0.230 0.000 0.977 256 Y CA -0.451 57.502 58.100 -0.245 0.000 1.214 256 Y CB 0.956 39.249 38.460 -0.278 0.000 1.124 256 Y HN 0.814 nan 8.280 nan 0.000 0.521 257 D N 2.897 122.950 120.400 -0.578 0.000 2.240 257 D HA 0.131 4.772 4.640 0.002 0.000 0.206 257 D C 1.487 177.385 176.300 -0.671 0.000 0.963 257 D CA 1.533 55.266 54.000 -0.445 0.000 0.863 257 D CB 0.423 41.052 40.800 -0.286 0.000 0.973 257 D HN 0.877 nan 8.370 nan 0.000 0.501 258 G N -0.697 107.334 108.800 -1.282 0.000 2.276 258 G HA2 -0.117 3.844 3.960 0.002 0.000 0.177 258 G HA3 -0.117 3.844 3.960 0.002 0.000 0.177 258 G C 0.436 174.835 174.900 -0.834 0.000 1.017 258 G CA 0.515 44.863 45.100 -1.252 0.000 0.750 258 G HN 0.386 nan 8.290 nan 0.000 0.506 259 S N -0.755 114.501 115.700 -0.740 0.000 3.088 259 S HA 0.492 4.963 4.470 0.002 0.000 0.249 259 S C 0.378 174.978 174.600 0.000 0.000 0.877 259 S CA 0.056 58.105 58.200 -0.252 0.000 1.184 259 S CB -0.723 62.398 63.200 -0.131 0.000 1.170 259 S HN 1.273 nan 8.310 nan 0.000 0.603 260 F N 2.019 121.994 119.950 0.041 0.000 1.958 260 F HA -0.196 4.332 4.527 0.002 0.000 0.265 260 F C 0.015 175.906 175.800 0.151 0.000 1.049 260 F CA 0.598 58.664 58.000 0.110 0.000 0.907 260 F CB 0.137 39.147 39.000 0.017 0.000 1.379 260 F HN 0.243 nan 8.300 nan 0.000 0.739 261 K N 3.716 124.392 120.400 0.459 0.000 2.507 261 K HA 0.710 5.031 4.320 0.002 0.000 0.251 261 K C -0.452 176.328 176.600 0.301 0.000 0.943 261 K CA -0.609 55.845 56.287 0.277 0.000 0.794 261 K CB 2.037 34.609 32.500 0.120 0.000 1.188 261 K HN 0.496 nan 8.250 nan 0.000 0.428 262 A N 3.101 125.986 122.820 0.108 0.000 2.401 262 A HA 0.410 4.731 4.320 0.002 0.000 0.259 262 A C 1.087 178.588 177.584 -0.139 0.000 1.103 262 A CA -0.352 51.517 52.037 -0.279 0.000 0.789 262 A CB -0.277 18.479 19.000 -0.408 0.000 1.035 262 A HN 0.868 nan 8.150 nan 0.000 0.491 263 I N -0.655 119.823 120.570 -0.154 0.000 4.288 263 I HA 0.595 4.766 4.170 0.002 0.000 0.331 263 I C 0.672 176.799 176.117 0.018 0.000 1.322 263 I CA 0.230 61.524 61.300 -0.010 0.000 1.149 263 I CB 0.362 38.401 38.000 0.066 0.000 1.112 263 I HN 0.733 nan 8.210 nan 0.000 0.403 264 G N 2.177 110.922 108.800 -0.091 0.000 2.340 264 G HA2 0.549 4.510 3.960 0.002 0.000 0.299 264 G HA3 0.549 4.510 3.960 0.002 0.000 0.299 264 G C -1.663 172.997 174.900 -0.400 0.000 1.291 264 G CA -0.261 44.773 45.100 -0.111 0.000 0.841 264 G HN 0.396 nan 8.290 nan 0.000 0.500 265 I N -3.446 116.857 120.570 -0.446 0.000 3.195 265 I HA 0.923 5.094 4.170 0.002 0.000 0.313 265 I C -0.510 175.363 176.117 -0.407 0.000 1.237 265 I CA -1.620 59.374 61.300 -0.509 0.000 0.963 265 I CB 2.204 40.080 38.000 -0.208 0.000 1.278 265 I HN 1.206 nan 8.210 nan 0.000 0.460 266 A N 1.546 124.261 122.820 -0.175 0.000 2.311 266 A HA 0.597 4.918 4.320 0.002 0.000 0.306 266 A C 0.231 177.857 177.584 0.071 0.000 1.189 266 A CA -0.198 51.862 52.037 0.039 0.000 0.791 266 A CB 1.021 20.163 19.000 0.236 0.000 1.172 266 A HN 0.878 nan 8.150 nan 0.000 0.481 267 S N 1.376 116.992 115.700 -0.140 0.000 2.671 267 S HA 0.336 4.808 4.470 0.002 0.000 0.220 267 S C 0.564 175.031 174.600 -0.221 0.000 0.951 267 S CA -0.092 57.727 58.200 -0.635 0.000 0.932 267 S CB -0.460 62.060 63.200 -1.134 0.000 0.777 267 S HN 0.894 nan 8.310 nan 0.000 0.508 268 R N -0.297 120.254 120.500 0.085 0.000 2.902 268 R HA 0.509 4.850 4.340 0.002 0.000 0.264 268 R C -0.981 175.477 176.300 0.263 0.000 1.059 268 R CA -1.041 55.168 56.100 0.182 0.000 0.935 268 R CB -0.334 30.007 30.300 0.068 0.000 1.325 268 R HN 0.120 nan 8.270 nan 0.000 0.438 269 I N 2.562 123.292 120.570 0.267 0.000 2.845 269 I HA -0.135 4.036 4.170 0.002 0.000 0.290 269 I C 0.726 177.071 176.117 0.381 0.000 1.202 269 I CA 0.745 62.227 61.300 0.302 0.000 1.406 269 I CB 0.434 38.591 38.000 0.261 0.000 1.383 269 I HN 0.769 nan 8.210 nan 0.000 0.549 270 D N 5.397 126.028 120.400 0.385 0.000 2.123 270 D HA -0.158 4.483 4.640 0.002 0.000 0.196 270 D C 1.392 177.914 176.300 0.369 0.000 0.992 270 D CA 1.823 56.083 54.000 0.434 0.000 0.833 270 D CB 0.346 41.475 40.800 0.548 0.000 0.954 270 D HN 0.940 nan 8.370 nan 0.000 0.455 271 G N -0.649 108.246 108.800 0.158 0.000 2.436 271 G HA2 -0.230 3.731 3.960 0.002 0.000 0.204 271 G HA3 -0.230 3.731 3.960 0.002 0.000 0.204 271 G C 1.245 176.092 174.900 -0.088 0.000 1.026 271 G CA 0.468 45.482 45.100 -0.143 0.000 0.658 271 G HN 0.554 nan 8.290 nan 0.000 0.499 272 G N 1.097 109.925 108.800 0.046 0.000 2.776 272 G HA2 0.272 4.233 3.960 0.002 0.000 0.209 272 G HA3 0.272 4.233 3.960 0.002 0.000 0.209 272 G C 1.694 176.574 174.900 -0.033 0.000 1.145 272 G CA 2.009 47.158 45.100 0.081 0.000 0.791 272 G HN 1.573 nan 8.290 nan 0.000 0.530 273 S N 0.116 115.656 115.700 -0.266 0.000 2.603 273 S HA 0.026 4.497 4.470 0.002 0.000 0.220 273 S C 1.709 176.244 174.600 -0.108 0.000 0.967 273 S CA 0.042 58.080 58.200 -0.269 0.000 0.920 273 S CB -0.074 62.951 63.200 -0.291 0.000 0.773 273 S HN 0.236 nan 8.310 nan 0.000 0.529 274 N N 2.350 120.980 118.700 -0.117 0.000 2.457 274 N HA 0.209 4.950 4.740 0.002 0.000 0.180 274 N C 0.804 176.217 175.510 -0.162 0.000 1.050 274 N CA 0.692 53.673 53.050 -0.115 0.000 0.906 274 N CB -0.379 38.042 38.487 -0.109 0.000 0.968 274 N HN 0.620 nan 8.380 nan 0.000 0.445 275 A N 0.819 123.497 122.820 -0.237 0.000 2.366 275 A HA 0.066 4.387 4.320 0.002 0.000 0.249 275 A C 0.010 177.253 177.584 -0.567 0.000 1.084 275 A CA -0.259 51.558 52.037 -0.366 0.000 0.794 275 A CB 0.134 18.912 19.000 -0.372 0.000 1.034 275 A HN 0.086 nan 8.150 nan 0.000 0.491 276 D N 0.755 120.913 120.400 -0.403 0.000 2.470 276 D HA 0.192 4.833 4.640 0.002 0.000 0.226 276 D C -0.220 175.917 176.300 -0.271 0.000 1.196 276 D CA 0.198 54.035 54.000 -0.271 0.000 0.979 276 D CB -0.343 40.387 40.800 -0.116 0.000 1.059 276 D HN 0.442 nan 8.370 nan 0.000 0.515 277 H N 3.382 122.436 119.070 -0.027 0.000 2.483 277 H HA 0.219 4.776 4.556 0.002 0.000 0.338 277 H C 0.572 175.926 175.328 0.043 0.000 1.152 277 H CA -0.731 55.267 56.048 -0.082 0.000 1.264 277 H CB 0.759 30.398 29.762 -0.205 0.000 1.510 277 H HN 0.546 nan 8.280 nan 0.000 0.530 278 W N 0.654 121.962 121.300 0.013 0.000 4.198 278 W HA 0.028 4.689 4.660 0.002 0.000 0.630 278 W C 0.163 176.838 176.519 0.259 0.000 3.234 278 W CA -0.223 57.188 57.345 0.111 0.000 1.131 278 W CB -1.010 28.518 29.460 0.113 0.000 2.368 278 W HN 0.530 nan 8.180 nan 0.000 0.433 279 Y N 0.333 120.408 120.300 -0.375 0.000 2.742 279 Y HA -0.435 4.116 4.550 0.002 0.000 0.487 279 Y C 2.646 178.599 175.900 0.090 0.000 1.079 279 Y CA 2.798 60.649 58.100 -0.415 0.000 2.996 279 Y CB -2.428 35.780 38.460 -0.420 0.000 0.922 279 Y HN 0.308 nan 8.280 nan 0.000 0.563 280 S N 0.615 116.554 115.700 0.398 0.000 2.423 280 S HA -0.248 4.223 4.470 0.002 0.000 0.238 280 S C 1.409 176.323 174.600 0.522 0.000 1.028 280 S CA 1.731 60.237 58.200 0.509 0.000 1.000 280 S CB -0.498 62.909 63.200 0.346 0.000 0.797 280 S HN 0.746 nan 8.310 nan 0.000 0.487 281 E N 1.081 121.532 120.200 0.418 0.000 2.409 281 E HA 0.019 4.370 4.350 0.002 0.000 0.198 281 E C 1.651 178.389 176.600 0.230 0.000 1.024 281 E CA 0.718 57.332 56.400 0.357 0.000 0.861 281 E CB -0.412 29.522 29.700 0.390 0.000 0.788 281 E HN 0.593 nan 8.360 nan 0.000 0.521 282 L N -0.730 120.565 121.223 0.119 0.000 2.179 282 L HA -0.095 4.246 4.340 0.002 0.000 0.208 282 L C 1.513 178.135 176.870 -0.414 0.000 1.096 282 L CA 0.868 55.587 54.840 -0.202 0.000 0.779 282 L CB -0.123 41.663 42.059 -0.454 0.000 0.922 282 L HN 0.171 nan 8.230 nan 0.000 0.443 283 Y N -2.748 117.530 120.300 -0.037 0.000 2.509 283 Y HA 0.115 4.666 4.550 0.002 0.000 0.270 283 Y C 1.005 176.575 175.900 -0.551 0.000 1.103 283 Y CA -0.366 57.537 58.100 -0.328 0.000 1.278 283 Y CB 0.307 38.501 38.460 -0.443 0.000 1.087 283 Y HN 0.008 nan 8.280 nan 0.000 0.542 284 W N -0.557 120.854 121.300 0.184 0.000 2.882 284 W HA 0.425 5.086 4.660 0.002 0.000 0.345 284 W C 1.091 177.665 176.519 0.092 0.000 1.125 284 W CA -0.790 56.627 57.345 0.120 0.000 1.167 284 W CB 1.482 31.007 29.460 0.108 0.000 1.431 284 W HN -0.072 nan 8.180 nan 0.000 0.543 285 G N 0.229 109.216 108.800 0.311 0.000 2.448 285 G HA2 -0.111 3.850 3.960 0.002 0.000 0.218 285 G HA3 -0.111 3.850 3.960 0.002 0.000 0.218 285 G C 0.310 175.325 174.900 0.192 0.000 1.135 285 G CA 0.376 45.591 45.100 0.190 0.000 0.784 285 G HN 0.490 nan 8.290 nan 0.000 0.543 286 E N -0.383 119.955 120.200 0.230 0.000 2.232 286 E HA 0.576 4.927 4.350 0.002 0.000 0.265 286 E C 0.935 177.645 176.600 0.184 0.000 1.001 286 E CA -1.071 55.425 56.400 0.159 0.000 0.870 286 E CB 1.829 31.585 29.700 0.093 0.000 1.175 286 E HN -0.048 nan 8.360 nan 0.000 0.407 287 R N 1.452 122.034 120.500 0.138 0.000 2.151 287 R HA -0.026 4.315 4.340 0.002 0.000 0.220 287 R C 0.208 176.576 176.300 0.113 0.000 1.120 287 R CA 1.724 57.917 56.100 0.155 0.000 0.882 287 R CB -0.856 29.511 30.300 0.112 0.000 0.806 287 R HN 0.748 nan 8.270 nan 0.000 0.440 288 L N 0.532 121.773 121.223 0.030 0.000 2.626 288 L HA -0.192 4.149 4.340 0.002 0.000 0.571 288 L C -0.551 176.298 176.870 -0.034 0.000 1.001 288 L CA 0.144 54.954 54.840 -0.051 0.000 1.280 288 L CB -0.700 41.268 42.059 -0.151 0.000 1.779 288 L HN 0.749 nan 8.230 nan 0.000 0.887 292 R N 0.384 120.812 120.500 -0.119 0.000 2.153 292 R HA 0.155 4.497 4.340 0.002 0.000 0.218 292 R C 2.404 178.556 176.300 -0.248 0.000 1.072 292 R CA 1.321 57.332 56.100 -0.148 0.000 0.990 292 R CB -0.068 30.149 30.300 -0.139 0.000 0.889 292 R HN 0.185 nan 8.270 nan 0.000 0.452 293 R N 0.972 121.277 120.500 -0.325 0.000 2.075 293 R HA -0.009 4.332 4.340 0.002 0.000 0.232 293 R C 1.872 177.852 176.300 -0.533 0.000 1.126 293 R CA 1.595 57.354 56.100 -0.568 0.000 0.963 293 R CB -0.552 29.314 30.300 -0.722 0.000 0.858 293 R HN 0.287 nan 8.270 nan 0.000 0.435 294 I N 0.169 120.555 120.570 -0.307 0.000 2.226 294 I HA -0.240 3.931 4.170 0.002 0.000 0.245 294 I C 2.217 178.131 176.117 -0.340 0.000 1.100 294 I CA 1.409 62.561 61.300 -0.247 0.000 1.374 294 I CB -0.373 37.389 38.000 -0.396 0.000 1.057 294 I HN 0.282 nan 8.210 nan 0.000 0.413 295 A N 0.620 123.297 122.820 -0.238 0.000 1.929 295 A HA -0.201 4.120 4.320 0.002 0.000 0.216 295 A C 2.403 180.038 177.584 0.085 0.000 1.176 295 A CA 1.449 53.430 52.037 -0.094 0.000 0.628 295 A CB -0.535 18.475 19.000 0.016 0.000 0.816 295 A HN 0.351 nan 8.150 nan 0.000 0.444 296 R N -0.297 120.173 120.500 -0.050 0.000 2.115 296 R HA -0.150 4.191 4.340 0.002 0.000 0.230 296 R C 1.956 178.293 176.300 0.061 0.000 1.111 296 R CA 1.660 57.733 56.100 -0.044 0.000 0.976 296 R CB -0.181 29.951 30.300 -0.280 0.000 0.870 296 R HN 0.496 nan 8.270 nan 0.000 0.445 297 E N 0.317 120.570 120.200 0.088 0.000 2.077 297 E HA -0.177 4.174 4.350 0.002 0.000 0.193 297 E C 1.648 178.431 176.600 0.306 0.000 0.989 297 E CA 0.985 57.552 56.400 0.277 0.000 0.800 297 E CB -0.208 29.843 29.700 0.584 0.000 0.746 297 E HN 0.263 nan 8.360 nan 0.000 0.452 298 L N 0.919 122.311 121.223 0.281 0.000 1.994 298 L HA -0.076 4.265 4.340 0.002 0.000 0.208 298 L C 2.492 179.589 176.870 0.378 0.000 1.071 298 L CA 1.917 56.918 54.840 0.268 0.000 0.745 298 L CB -0.647 41.377 42.059 -0.058 0.000 0.892 298 L HN 0.099 nan 8.230 nan 0.000 0.431 299 R N -0.853 119.947 120.500 0.500 0.000 2.105 299 R HA -0.157 4.184 4.340 0.002 0.000 0.239 299 R C 2.290 178.706 176.300 0.192 0.000 1.135 299 R CA 1.476 57.786 56.100 0.351 0.000 0.967 299 R CB -0.274 30.099 30.300 0.123 0.000 0.861 299 R HN 0.391 nan 8.270 nan 0.000 0.442 300 L N -0.142 121.189 121.223 0.180 0.000 2.056 300 L HA -0.131 4.210 4.340 0.002 0.000 0.207 300 L C 2.662 179.617 176.870 0.143 0.000 1.078 300 L CA 1.256 56.185 54.840 0.148 0.000 0.749 300 L CB -0.528 41.630 42.059 0.164 0.000 0.901 300 L HN 0.290 nan 8.230 nan 0.000 0.433 301 A N -0.359 122.561 122.820 0.167 0.000 1.902 301 A HA -0.184 4.137 4.320 0.002 0.000 0.217 301 A C 2.175 179.836 177.584 0.128 0.000 1.181 301 A CA 1.332 53.453 52.037 0.140 0.000 0.623 301 A CB -0.322 18.768 19.000 0.150 0.000 0.818 301 A HN 0.350 nan 8.150 nan 0.000 0.443 302 E N 0.424 120.721 120.200 0.161 0.000 2.038 302 E HA -0.221 4.130 4.350 0.002 0.000 0.195 302 E C 1.726 178.384 176.600 0.096 0.000 1.000 302 E CA 1.629 58.114 56.400 0.142 0.000 0.803 302 E CB -0.572 29.240 29.700 0.186 0.000 0.750 302 E HN 0.802 nan 8.360 nan 0.000 0.448 303 E N 0.372 120.624 120.200 0.087 0.000 2.463 303 E HA -0.140 4.211 4.350 0.002 0.000 0.201 303 E C 0.646 177.281 176.600 0.059 0.000 1.045 303 E CA 0.562 56.999 56.400 0.061 0.000 0.872 303 E CB -0.033 29.699 29.700 0.054 0.000 0.797 303 E HN 0.331 nan 8.360 nan 0.000 0.538 304 E N 0.090 120.330 120.200 0.068 0.000 2.758 304 E HA 0.011 4.362 4.350 0.002 0.000 0.215 304 E C -0.380 176.252 176.600 0.054 0.000 0.985 304 E CA -0.137 56.298 56.400 0.058 0.000 1.102 304 E CB 0.639 30.377 29.700 0.063 0.000 1.042 304 E HN -0.018 nan 8.360 nan 0.000 0.480 305 D N 0.464 120.898 120.400 0.057 0.000 3.070 305 D HA -0.243 4.398 4.640 0.002 0.000 0.220 305 D C 0.920 177.250 176.300 0.049 0.000 1.176 305 D CA 1.028 55.058 54.000 0.051 0.000 0.924 305 D CB -0.275 40.549 40.800 0.040 0.000 1.124 305 D HN 0.119 nan 8.370 nan 0.000 0.411 306 R N -0.071 120.463 120.500 0.055 0.000 2.053 306 R HA 0.256 4.597 4.340 0.002 0.000 0.174 306 R C 2.033 178.362 176.300 0.050 0.000 0.971 306 R CA 0.815 56.944 56.100 0.048 0.000 1.242 306 R CB -0.712 29.622 30.300 0.056 0.000 0.679 306 R HN 0.246 nan 8.270 nan 0.000 0.567 307 L N -0.105 121.156 121.223 0.062 0.000 5.075 307 L HA -0.337 4.004 4.340 0.002 0.000 0.446 307 L C 0.884 177.773 176.870 0.032 0.000 1.069 307 L CA 2.050 56.928 54.840 0.063 0.000 0.993 307 L CB -0.755 41.353 42.059 0.081 0.000 1.846 307 L HN 0.614 nan 8.230 nan 0.000 0.798 308 E N 0.447 120.658 120.200 0.018 0.000 2.251 308 E HA -0.015 4.336 4.350 0.002 0.000 0.194 308 E C 1.538 178.125 176.600 -0.022 0.000 0.964 308 E CA 0.995 57.396 56.400 0.001 0.000 0.868 308 E CB 0.100 29.803 29.700 0.005 0.000 0.828 308 E HN 0.707 nan 8.360 nan 0.000 0.481 309 E N 0.319 120.508 120.200 -0.019 0.000 2.338 309 E HA -0.083 4.268 4.350 0.002 0.000 0.197 309 E C 1.664 178.215 176.600 -0.081 0.000 1.007 309 E CA 1.094 57.473 56.400 -0.036 0.000 0.849 309 E CB 0.340 30.032 29.700 -0.014 0.000 0.774 309 E HN 0.165 nan 8.360 nan 0.000 0.506 310 V N -2.340 117.512 119.914 -0.104 0.000 3.380 310 V HA 0.199 4.320 4.120 0.002 0.000 0.307 310 V C 0.505 176.379 176.094 -0.367 0.000 1.434 310 V CA -0.446 61.701 62.300 -0.255 0.000 1.075 310 V CB -0.066 31.642 31.823 -0.192 0.000 0.954 310 V HN 0.012 nan 8.190 nan 0.000 0.444 311 V N -3.151 116.658 119.914 -0.175 0.000 3.164 311 V HA 0.958 5.079 4.120 0.002 0.000 0.313 311 V C -0.238 175.822 176.094 -0.056 0.000 1.188 311 V CA -0.069 62.164 62.300 -0.111 0.000 1.058 311 V CB 1.512 33.330 31.823 -0.009 0.000 1.110 311 V HN 0.253 nan 8.190 nan 0.000 0.453 312 T N 0.000 114.562 114.554 0.013 0.000 3.816 312 T HA 0.000 4.351 4.350 0.002 0.000 0.228 312 T CA 0.000 62.105 62.100 0.008 0.000 1.349 312 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 312 T HN 0.000 nan 8.240 nan 0.000 0.658