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 1nmy_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.006 0.000 0.893 4 R CA 0.000 56.104 56.100 0.006 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 R N 0.818 121.319 120.500 0.001 0.000 2.774 5 R HA 0.472 4.812 4.340 -0.001 0.000 0.269 5 R C 0.327 176.623 176.300 -0.005 0.000 1.068 5 R CA -0.018 56.080 56.100 -0.003 0.000 1.180 5 R CB 0.457 30.752 30.300 -0.008 0.000 1.077 5 R HN 0.448 nan 8.270 nan 0.000 0.513 6 G N -0.313 108.481 108.800 -0.011 0.000 2.599 6 G HA2 0.447 4.406 3.960 -0.001 0.000 0.264 6 G HA3 0.447 4.406 3.960 -0.001 0.000 0.264 6 G C -0.836 174.040 174.900 -0.040 0.000 1.200 6 G CA -0.524 44.564 45.100 -0.021 0.000 0.896 6 G HN 0.822 nan 8.290 nan 0.000 0.536 7 A N -0.517 122.268 122.820 -0.059 0.000 2.303 7 A HA 0.619 4.939 4.320 -0.001 0.000 0.317 7 A C -0.663 176.865 177.584 -0.094 0.000 1.149 7 A CA -0.533 51.458 52.037 -0.077 0.000 0.822 7 A CB 1.394 20.340 19.000 -0.090 0.000 1.131 7 A HN 0.887 nan 8.150 nan 0.000 0.493 8 L N 3.013 124.170 121.223 -0.111 0.000 2.264 8 L HA 0.577 4.917 4.340 -0.001 0.000 0.287 8 L C -0.939 175.829 176.870 -0.170 0.000 1.039 8 L CA 0.003 54.753 54.840 -0.150 0.000 0.829 8 L CB 0.119 42.072 42.059 -0.175 0.000 1.211 8 L HN 0.530 nan 8.230 nan 0.000 0.427 9 I N 5.671 126.146 120.570 -0.158 0.000 2.362 9 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 9 I C -0.632 175.396 176.117 -0.148 0.000 0.994 9 I CA -0.762 60.450 61.300 -0.146 0.000 1.158 9 I CB 1.821 39.752 38.000 -0.115 0.000 1.315 9 I HN 0.227 nan 8.210 nan 0.000 0.451 10 V N 7.350 127.175 119.914 -0.148 0.000 2.513 10 V HA 0.430 4.550 4.120 -0.001 0.000 0.299 10 V C -0.307 175.764 176.094 -0.038 0.000 1.035 10 V CA -0.650 61.596 62.300 -0.091 0.000 0.889 10 V CB 2.095 33.885 31.823 -0.054 0.000 0.988 10 V HN 0.385 nan 8.190 nan 0.000 0.440 11 L N 5.029 126.258 121.223 0.010 0.000 2.296 11 L HA 0.616 4.956 4.340 -0.001 0.000 0.286 11 L C 0.157 177.062 176.870 0.060 0.000 1.023 11 L CA 0.200 55.045 54.840 0.008 0.000 0.812 11 L CB 1.383 43.435 42.059 -0.012 0.000 1.223 11 L HN 0.572 nan 8.230 nan 0.000 0.421 12 E N 1.445 121.668 120.200 0.038 0.000 2.378 12 E HA 0.917 5.267 4.350 -0.001 0.000 0.265 12 E C -0.375 175.984 176.600 -0.402 0.000 0.932 12 E CA -0.740 55.679 56.400 0.032 0.000 0.795 12 E CB 2.490 32.375 29.700 0.308 0.000 1.296 12 E HN 0.633 nan 8.360 nan 0.000 0.438 13 G N -0.717 107.699 108.800 -0.639 0.000 2.352 13 G HA2 0.203 4.162 3.960 -0.001 0.000 0.302 13 G HA3 0.203 4.162 3.960 -0.001 0.000 0.302 13 G C -0.490 174.155 174.900 -0.424 0.000 1.370 13 G CA -0.394 44.050 45.100 -1.094 0.000 0.918 13 G HN 0.470 nan 8.290 nan 0.000 0.610 14 V N -1.162 118.583 119.914 -0.281 0.000 3.139 14 V HA 0.423 4.542 4.120 -0.001 0.000 0.307 14 V C 0.219 176.387 176.094 0.125 0.000 1.095 14 V CA -0.254 62.086 62.300 0.068 0.000 1.160 14 V CB 0.684 32.551 31.823 0.074 0.000 1.003 14 V HN 0.600 nan 8.190 nan 0.000 0.489 15 D N 2.244 122.803 120.400 0.265 0.000 2.487 15 D HA 0.310 4.949 4.640 -0.001 0.000 0.243 15 D C 0.957 177.328 176.300 0.117 0.000 1.154 15 D CA 0.848 54.985 54.000 0.228 0.000 0.876 15 D CB 0.376 41.378 40.800 0.336 0.000 1.161 15 D HN 0.767 nan 8.370 nan 0.000 0.478 16 R N 1.221 121.756 120.500 0.059 0.000 3.080 16 R HA -0.197 4.143 4.340 -0.001 0.000 0.484 16 R C 1.327 177.617 176.300 -0.016 0.000 0.617 16 R CA 1.013 57.120 56.100 0.011 0.000 1.389 16 R CB -1.609 28.687 30.300 -0.007 0.000 2.070 16 R HN 0.431 nan 8.270 nan 0.000 0.394 17 A N 0.047 122.845 122.820 -0.037 0.000 2.067 17 A HA 0.395 4.714 4.320 -0.001 0.000 0.219 17 A C 1.596 179.143 177.584 -0.061 0.000 1.158 17 A CA 1.733 53.728 52.037 -0.070 0.000 0.661 17 A CB -0.113 18.800 19.000 -0.145 0.000 0.801 17 A HN 1.139 nan 8.150 nan 0.000 0.452 18 G N -1.214 107.558 108.800 -0.047 0.000 2.145 18 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.145 18 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.145 18 G C 0.703 175.582 174.900 -0.035 0.000 1.017 18 G CA 0.439 45.518 45.100 -0.035 0.000 0.682 18 G HN 0.430 nan 8.290 nan 0.000 0.504 19 K N 0.590 120.966 120.400 -0.041 0.000 2.020 19 K HA -0.089 4.231 4.320 -0.001 0.000 0.212 19 K C 2.596 179.188 176.600 -0.014 0.000 1.050 19 K CA 1.911 58.180 56.287 -0.031 0.000 0.929 19 K CB -0.251 32.240 32.500 -0.016 0.000 0.714 19 K HN 0.321 nan 8.250 nan 0.000 0.443 20 S N 0.414 116.109 115.700 -0.008 0.000 2.368 20 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 20 S C 2.092 176.682 174.600 -0.017 0.000 1.029 20 S CA 1.571 59.765 58.200 -0.010 0.000 0.988 20 S CB -0.337 62.860 63.200 -0.005 0.000 0.838 20 S HN 0.327 nan 8.310 nan 0.000 0.462 21 T N 2.477 117.020 114.554 -0.019 0.000 2.684 21 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 21 T C 1.923 176.607 174.700 -0.026 0.000 1.036 21 T CA 1.150 63.234 62.100 -0.027 0.000 1.148 21 T CB -0.301 68.551 68.868 -0.026 0.000 0.863 21 T HN 0.284 nan 8.240 nan 0.000 0.436 22 Q N 1.018 120.812 119.800 -0.010 0.000 2.167 22 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 22 Q C 2.775 178.785 176.000 0.018 0.000 0.970 22 Q CA 1.440 57.254 55.803 0.018 0.000 0.855 22 Q CB -0.591 28.160 28.738 0.022 0.000 0.911 22 Q HN 0.722 nan 8.270 nan 0.000 0.438 23 S N 0.597 116.295 115.700 -0.004 0.000 2.368 23 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 23 S C 1.959 176.550 174.600 -0.015 0.000 1.029 23 S CA 0.606 58.800 58.200 -0.009 0.000 0.988 23 S CB -0.251 62.939 63.200 -0.017 0.000 0.838 23 S HN 0.269 nan 8.310 nan 0.000 0.462 24 R N 1.582 122.066 120.500 -0.026 0.000 2.073 24 R HA 0.035 4.375 4.340 -0.001 0.000 0.234 24 R C 2.582 178.853 176.300 -0.048 0.000 1.134 24 R CA 1.600 57.678 56.100 -0.036 0.000 0.952 24 R CB -0.317 29.957 30.300 -0.043 0.000 0.850 24 R HN 0.466 nan 8.270 nan 0.000 0.433 25 K N 0.442 120.798 120.400 -0.074 0.000 2.097 25 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 25 K C 2.056 178.632 176.600 -0.039 0.000 1.049 25 K CA 0.919 57.104 56.287 -0.169 0.000 0.933 25 K CB -0.194 32.083 32.500 -0.373 0.000 0.717 25 K HN 0.033 nan 8.250 nan 0.000 0.442 26 L N 0.897 122.169 121.223 0.082 0.000 2.027 26 L HA -0.140 4.200 4.340 -0.001 0.000 0.206 26 L C 1.987 178.897 176.870 0.067 0.000 1.074 26 L CA 1.481 56.407 54.840 0.144 0.000 0.745 26 L CB -0.337 41.764 42.059 0.070 0.000 0.898 26 L HN -0.122 nan 8.230 nan 0.000 0.433 27 V N 0.037 119.962 119.914 0.018 0.000 2.343 27 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 27 V C 2.605 178.709 176.094 0.017 0.000 1.051 27 V CA 1.992 64.294 62.300 0.004 0.000 1.036 27 V CB -0.740 31.075 31.823 -0.013 0.000 0.654 27 V HN 0.635 nan 8.190 nan 0.000 0.451 28 E N 0.424 120.628 120.200 0.006 0.000 2.051 28 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 28 E C 2.213 178.834 176.600 0.035 0.000 0.991 28 E CA 1.535 57.937 56.400 0.003 0.000 0.799 28 E CB -0.219 29.461 29.700 -0.033 0.000 0.748 28 E HN 0.560 nan 8.360 nan 0.000 0.449 29 A N 1.060 123.925 122.820 0.075 0.000 1.898 29 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 29 A C 2.236 179.891 177.584 0.118 0.000 1.181 29 A CA 1.003 53.117 52.037 0.128 0.000 0.620 29 A CB -0.591 18.573 19.000 0.272 0.000 0.819 29 A HN 0.309 nan 8.150 nan 0.000 0.442 30 L N -0.807 120.480 121.223 0.106 0.000 2.046 30 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 30 L C 2.710 179.690 176.870 0.184 0.000 1.077 30 L CA 1.348 56.277 54.840 0.149 0.000 0.747 30 L CB -0.735 41.331 42.059 0.012 0.000 0.896 30 L HN 0.476 nan 8.230 nan 0.000 0.432 31 C N -0.232 119.127 119.300 0.100 0.000 2.425 31 C HA -0.101 4.359 4.460 -0.001 0.000 0.277 31 C C 3.066 178.085 174.990 0.050 0.000 1.280 31 C CA 0.668 59.728 59.018 0.071 0.000 1.744 31 C CB -1.024 26.739 27.740 0.038 0.000 1.989 31 C HN 0.603 nan 8.230 nan 0.000 0.491 32 A N -0.042 122.807 122.820 0.049 0.000 2.067 32 A HA 0.266 4.586 4.320 -0.001 0.000 0.219 32 A C 1.997 179.596 177.584 0.025 0.000 1.158 32 A CA 1.553 53.609 52.037 0.031 0.000 0.661 32 A CB -0.395 18.624 19.000 0.032 0.000 0.801 32 A HN 0.582 nan 8.150 nan 0.000 0.452 33 A N -1.696 121.151 122.820 0.045 0.000 2.415 33 A HA 0.464 4.784 4.320 -0.001 0.000 0.248 33 A C 1.549 179.067 177.584 -0.109 0.000 1.299 33 A CA 0.899 52.939 52.037 0.005 0.000 0.899 33 A CB -0.935 18.106 19.000 0.068 0.000 0.997 33 A HN 1.734 nan 8.150 nan 0.000 0.506 34 G N -0.871 107.882 108.800 -0.078 0.000 2.176 34 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.253 34 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.253 34 G C 0.182 174.988 174.900 -0.155 0.000 0.979 34 G CA 0.299 45.324 45.100 -0.124 0.000 0.641 34 G HN 0.676 nan 8.290 nan 0.000 0.530 35 H N 0.168 119.235 119.070 -0.005 0.000 2.546 35 H HA 0.453 5.009 4.556 -0.000 0.000 0.365 35 H C 0.701 176.024 175.328 -0.008 0.000 1.220 35 H CA -0.092 55.951 56.048 -0.008 0.000 1.386 35 H CB 0.633 30.390 29.762 -0.009 0.000 1.510 35 H HN 0.225 nan 8.280 nan 0.000 0.591 36 R N 0.771 121.350 120.500 0.132 0.000 2.198 36 R HA 0.561 4.901 4.340 -0.001 0.000 0.339 36 R C -0.708 175.623 176.300 0.051 0.000 1.020 36 R CA -0.427 55.712 56.100 0.065 0.000 0.864 36 R CB 0.953 31.276 30.300 0.038 0.000 1.105 36 R HN 0.578 nan 8.270 nan 0.000 0.463 37 A N 3.111 125.951 122.820 0.033 0.000 2.515 37 A HA 0.565 4.885 4.320 -0.001 0.000 0.298 37 A C -1.080 176.499 177.584 -0.008 0.000 1.059 37 A CA -0.804 51.233 52.037 0.000 0.000 0.698 37 A CB 1.694 20.688 19.000 -0.010 0.000 1.289 37 A HN 0.677 nan 8.150 nan 0.000 0.404 38 E N 0.187 120.373 120.200 -0.023 0.000 2.367 38 E HA 0.491 4.840 4.350 -0.001 0.000 0.273 38 E C -1.689 174.887 176.600 -0.041 0.000 0.903 38 E CA -0.921 55.462 56.400 -0.028 0.000 0.764 38 E CB 2.650 32.334 29.700 -0.026 0.000 1.252 38 E HN 0.494 nan 8.360 nan 0.000 0.446 39 L N 2.710 123.905 121.223 -0.046 0.000 2.307 39 L HA 0.506 4.846 4.340 -0.001 0.000 0.282 39 L C -1.503 175.316 176.870 -0.085 0.000 1.051 39 L CA -0.102 54.703 54.840 -0.059 0.000 0.804 39 L CB 0.600 42.628 42.059 -0.051 0.000 1.197 39 L HN 0.469 nan 8.230 nan 0.000 0.431 40 L N 4.917 126.073 121.223 -0.111 0.000 2.309 40 L HA 0.764 5.103 4.340 -0.001 0.000 0.261 40 L C -0.736 175.991 176.870 -0.238 0.000 1.021 40 L CA -1.100 53.621 54.840 -0.199 0.000 0.823 40 L CB 2.042 43.974 42.059 -0.212 0.000 1.366 40 L HN 0.659 nan 8.230 nan 0.000 0.423 41 R N 0.820 121.070 120.500 -0.417 0.000 2.707 41 R HA 0.596 4.936 4.340 -0.001 0.000 0.272 41 R C -2.260 173.674 176.300 -0.610 0.000 1.011 41 R CA -0.606 55.306 56.100 -0.314 0.000 0.893 41 R CB 1.420 31.637 30.300 -0.138 0.000 1.233 41 R HN 0.393 nan 8.270 nan 0.000 0.464 42 F N 1.527 121.530 119.950 0.089 0.000 2.556 42 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 42 F C -1.896 173.979 175.800 0.125 0.000 1.106 42 F CA -1.955 56.112 58.000 0.112 0.000 0.911 42 F CB 2.622 41.695 39.000 0.121 0.000 1.190 42 F HN 0.353 nan 8.300 nan 0.000 0.448 43 P HA 0.041 nan 4.420 nan 0.000 0.272 43 P C -0.917 176.480 177.300 0.162 0.000 1.223 43 P CA -0.224 63.109 63.100 0.388 0.000 0.784 43 P CB 1.110 33.032 31.700 0.369 0.000 0.923 44 E N 2.007 122.292 120.200 0.141 0.000 2.001 44 E HA 0.110 4.460 4.350 -0.001 0.000 0.279 44 E C 0.534 177.155 176.600 0.034 0.000 1.045 44 E CA -0.133 56.257 56.400 -0.017 0.000 0.833 44 E CB 0.012 29.668 29.700 -0.072 0.000 1.077 44 E HN 0.187 nan 8.360 nan 0.000 0.397 45 R N 2.237 122.747 120.500 0.017 0.000 2.313 45 R HA 0.012 4.351 4.340 -0.001 0.000 0.199 45 R C 1.368 177.673 176.300 0.008 0.000 0.958 45 R CA 0.848 56.959 56.100 0.019 0.000 1.047 45 R CB 0.110 30.423 30.300 0.021 0.000 0.955 45 R HN 0.528 nan 8.270 nan 0.000 0.481 46 S N -0.298 115.404 115.700 0.002 0.000 2.496 46 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 46 S C 1.273 175.877 174.600 0.007 0.000 0.996 46 S CA 0.303 58.504 58.200 0.001 0.000 0.927 46 S CB -0.164 63.032 63.200 -0.006 0.000 0.774 46 S HN 0.279 nan 8.310 nan 0.000 0.524 47 T N -0.183 114.381 114.554 0.016 0.000 2.824 47 T HA 0.404 4.754 4.350 -0.001 0.000 0.277 47 T C 0.788 175.495 174.700 0.012 0.000 0.975 47 T CA -0.558 61.554 62.100 0.020 0.000 0.966 47 T CB 0.725 69.615 68.868 0.036 0.000 1.054 47 T HN 0.212 nan 8.240 nan 0.000 0.533 48 E N -0.080 120.127 120.200 0.012 0.000 2.085 48 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 48 E C 2.019 178.617 176.600 -0.003 0.000 0.994 48 E CA 1.192 57.595 56.400 0.004 0.000 0.801 48 E CB -0.365 29.338 29.700 0.006 0.000 0.743 48 E HN 0.603 nan 8.360 nan 0.000 0.453 49 I N 0.819 121.388 120.570 -0.001 0.000 2.226 49 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 49 I C 2.527 178.621 176.117 -0.038 0.000 1.100 49 I CA 1.142 62.430 61.300 -0.020 0.000 1.374 49 I CB -0.490 37.506 38.000 -0.007 0.000 1.057 49 I HN 0.184 nan 8.210 nan 0.000 0.413 50 G N 0.834 109.629 108.800 -0.008 0.000 2.422 50 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 50 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 50 G C 1.722 176.612 174.900 -0.016 0.000 1.146 50 G CA 0.602 45.699 45.100 -0.004 0.000 0.769 50 G HN 0.331 nan 8.290 nan 0.000 0.547 51 K N -0.085 120.309 120.400 -0.011 0.000 2.097 51 K HA 0.092 4.412 4.320 -0.001 0.000 0.206 51 K C 2.464 179.055 176.600 -0.015 0.000 1.049 51 K CA 0.656 56.938 56.287 -0.008 0.000 0.933 51 K CB -0.263 32.235 32.500 -0.003 0.000 0.717 51 K HN 0.274 nan 8.250 nan 0.000 0.442 52 L N 0.831 122.036 121.223 -0.030 0.000 2.046 52 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 52 L C 2.303 179.142 176.870 -0.050 0.000 1.077 52 L CA 1.104 55.922 54.840 -0.036 0.000 0.747 52 L CB -0.504 41.521 42.059 -0.057 0.000 0.896 52 L HN 0.174 nan 8.230 nan 0.000 0.432 53 L N -1.135 120.020 121.223 -0.114 0.000 2.056 53 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 53 L C 2.848 179.715 176.870 -0.005 0.000 1.078 53 L CA 1.133 55.867 54.840 -0.177 0.000 0.749 53 L CB -0.509 41.325 42.059 -0.376 0.000 0.901 53 L HN 0.211 nan 8.230 nan 0.000 0.433 54 S N -0.829 114.872 115.700 0.002 0.000 2.368 54 S HA -0.223 4.247 4.470 -0.001 0.000 0.225 54 S C 2.321 176.933 174.600 0.021 0.000 1.030 54 S CA 1.737 59.952 58.200 0.025 0.000 0.999 54 S CB -0.187 63.022 63.200 0.015 0.000 0.844 54 S HN 0.437 nan 8.310 nan 0.000 0.459 55 S N -0.478 115.235 115.700 0.022 0.000 2.368 55 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 55 S C 1.732 176.351 174.600 0.033 0.000 1.030 55 S CA 1.585 59.797 58.200 0.020 0.000 0.999 55 S CB -0.780 62.434 63.200 0.023 0.000 0.844 55 S HN 0.743 nan 8.310 nan 0.000 0.459 56 Y N 1.859 122.121 120.300 -0.064 0.000 2.145 56 Y HA -0.034 4.516 4.550 -0.001 0.000 0.286 56 Y C 1.946 177.791 175.900 -0.091 0.000 1.145 56 Y CA 1.831 59.889 58.100 -0.071 0.000 1.148 56 Y CB -0.561 37.851 38.460 -0.079 0.000 0.981 56 Y HN 0.265 nan 8.280 nan 0.000 0.507 57 L N -0.017 121.131 121.223 -0.126 0.000 2.131 57 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 57 L C 2.212 178.948 176.870 -0.223 0.000 1.092 57 L CA 1.474 56.175 54.840 -0.231 0.000 0.759 57 L CB -0.506 41.552 42.059 -0.002 0.000 0.903 57 L HN 0.322 nan 8.230 nan 0.000 0.435 58 Q N -0.011 119.709 119.800 -0.134 0.000 2.444 58 Q HA -0.060 4.279 4.340 -0.001 0.000 0.206 58 Q C 0.232 176.155 176.000 -0.128 0.000 0.948 58 Q CA 0.092 55.834 55.803 -0.103 0.000 0.946 58 Q CB 0.282 28.989 28.738 -0.052 0.000 1.027 58 Q HN 0.305 nan 8.270 nan 0.000 0.513 59 K N -0.879 119.405 120.400 -0.193 0.000 3.391 59 K HA -0.234 4.086 4.320 -0.001 0.000 0.307 59 K C 0.378 176.924 176.600 -0.091 0.000 1.304 59 K CA 0.848 57.029 56.287 -0.176 0.000 0.904 59 K CB -0.983 31.423 32.500 -0.156 0.000 1.293 59 K HN 0.172 nan 8.250 nan 0.000 0.470 60 K N 0.739 121.102 120.400 -0.062 0.000 2.418 60 K HA -0.001 4.318 4.320 -0.001 0.000 0.195 60 K C 0.691 177.287 176.600 -0.007 0.000 1.035 60 K CA 0.984 57.255 56.287 -0.027 0.000 1.003 60 K CB 0.357 32.847 32.500 -0.018 0.000 0.793 60 K HN 0.399 nan 8.250 nan 0.000 0.494 61 S N -0.169 115.534 115.700 0.005 0.000 2.579 61 S HA 0.371 4.841 4.470 -0.001 0.000 0.272 61 S C -1.639 173.017 174.600 0.092 0.000 1.141 61 S CA -1.216 57.011 58.200 0.046 0.000 0.843 61 S CB 2.277 65.515 63.200 0.064 0.000 1.122 61 S HN -0.132 nan 8.310 nan 0.000 0.468 62 D N 0.628 121.096 120.400 0.114 0.000 2.248 62 D HA 0.693 5.333 4.640 -0.001 0.000 0.246 62 D C -0.923 175.492 176.300 0.191 0.000 1.027 62 D CA -0.291 53.817 54.000 0.180 0.000 0.853 62 D CB 2.067 42.932 40.800 0.108 0.000 1.243 62 D HN 0.448 nan 8.370 nan 0.000 0.462 63 V N 1.359 121.416 119.914 0.239 0.000 2.760 63 V HA 0.134 4.254 4.120 -0.001 0.000 0.309 63 V C 0.246 176.372 176.094 0.053 0.000 1.077 63 V CA -0.986 61.342 62.300 0.048 0.000 0.910 63 V CB 2.316 34.030 31.823 -0.182 0.000 1.008 63 V HN 0.430 nan 8.190 nan 0.000 0.424 64 E N 2.528 122.771 120.200 0.072 0.000 2.502 64 E HA -0.062 4.288 4.350 -0.001 0.000 0.261 64 E C 0.411 177.097 176.600 0.143 0.000 0.974 64 E CA 0.182 56.658 56.400 0.128 0.000 0.936 64 E CB 0.949 30.733 29.700 0.139 0.000 0.926 64 E HN 0.668 nan 8.360 nan 0.000 0.459 65 D N 3.429 123.945 120.400 0.192 0.000 2.149 65 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 65 D C 1.473 177.872 176.300 0.164 0.000 0.990 65 D CA 1.428 55.510 54.000 0.138 0.000 0.839 65 D CB -0.052 40.830 40.800 0.137 0.000 0.948 65 D HN 0.569 nan 8.370 nan 0.000 0.460 66 H N -0.231 119.055 119.070 0.361 0.000 2.333 66 H HA -0.004 4.551 4.556 -0.001 0.000 0.302 66 H C 2.243 177.812 175.328 0.400 0.000 1.075 66 H CA 1.403 57.728 56.048 0.461 0.000 1.348 66 H CB -0.313 29.624 29.762 0.293 0.000 1.393 66 H HN -0.034 nan 8.280 nan 0.000 0.509 67 S N -0.038 115.875 115.700 0.354 0.000 2.370 67 S HA -0.168 4.302 4.470 -0.001 0.000 0.226 67 S C 2.344 177.017 174.600 0.123 0.000 1.033 67 S CA 1.240 59.563 58.200 0.206 0.000 1.011 67 S CB -0.646 62.624 63.200 0.116 0.000 0.852 67 S HN 0.272 nan 8.310 nan 0.000 0.457 68 V N 1.111 121.052 119.914 0.045 0.000 2.515 68 V HA -0.086 4.034 4.120 -0.001 0.000 0.250 68 V C 2.254 178.438 176.094 0.151 0.000 1.058 68 V CA 2.544 64.784 62.300 -0.100 0.000 1.064 68 V CB -0.769 30.773 31.823 -0.468 0.000 0.675 68 V HN 0.788 nan 8.190 nan 0.000 0.461 69 H N -0.206 118.993 119.070 0.215 0.000 2.353 69 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 69 H C 1.963 177.444 175.328 0.255 0.000 1.090 69 H CA 2.377 58.605 56.048 0.300 0.000 1.327 69 H CB -0.150 29.808 29.762 0.328 0.000 1.383 69 H HN 0.428 nan 8.280 nan 0.000 0.508 70 L N -0.349 121.009 121.223 0.224 0.000 2.156 70 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 70 L C 2.371 179.264 176.870 0.038 0.000 1.095 70 L CA 0.573 55.475 54.840 0.104 0.000 0.770 70 L CB -0.288 41.875 42.059 0.174 0.000 0.914 70 L HN 0.316 nan 8.230 nan 0.000 0.439 71 L N -1.211 120.017 121.223 0.009 0.000 2.046 71 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 71 L C 2.517 179.344 176.870 -0.072 0.000 1.077 71 L CA 1.445 56.245 54.840 -0.067 0.000 0.747 71 L CB -0.524 41.432 42.059 -0.170 0.000 0.896 71 L HN 0.127 nan 8.230 nan 0.000 0.432 72 F N -0.552 119.359 119.950 -0.066 0.000 2.161 72 F HA -0.278 4.248 4.527 -0.001 0.000 0.300 72 F C 2.975 178.684 175.800 -0.152 0.000 1.089 72 F CA 1.653 59.603 58.000 -0.083 0.000 1.282 72 F CB -0.226 38.714 39.000 -0.099 0.000 1.010 72 F HN 0.048 nan 8.300 nan 0.000 0.485 73 S N -0.197 115.498 115.700 -0.008 0.000 2.371 73 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 73 S C 2.254 176.903 174.600 0.083 0.000 1.029 73 S CA 0.962 59.127 58.200 -0.058 0.000 0.978 73 S CB -0.476 62.694 63.200 -0.050 0.000 0.833 73 S HN 0.287 nan 8.310 nan 0.000 0.466 74 A N 2.032 124.922 122.820 0.117 0.000 1.978 74 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 74 A C 2.055 179.715 177.584 0.127 0.000 1.170 74 A CA 1.733 53.863 52.037 0.155 0.000 0.636 74 A CB -1.078 17.966 19.000 0.074 0.000 0.810 74 A HN 0.775 nan 8.150 nan 0.000 0.448 75 N N -0.673 118.072 118.700 0.076 0.000 2.309 75 N HA -0.138 4.601 4.740 -0.001 0.000 0.182 75 N C 1.925 177.505 175.510 0.117 0.000 1.018 75 N CA 0.938 54.059 53.050 0.119 0.000 0.876 75 N CB -0.064 38.507 38.487 0.139 0.000 0.972 75 N HN 0.540 nan 8.380 nan 0.000 0.434 76 R N -0.653 119.751 120.500 -0.160 0.000 2.062 76 R HA -0.046 4.293 4.340 -0.001 0.000 0.226 76 R C 1.968 178.123 176.300 -0.241 0.000 1.125 76 R CA 1.295 57.083 56.100 -0.520 0.000 0.966 76 R CB -0.314 29.378 30.300 -1.012 0.000 0.861 76 R HN 0.296 nan 8.270 nan 0.000 0.433 77 W N 2.131 123.353 121.300 -0.129 0.000 2.342 77 W HA -0.204 4.455 4.660 -0.001 0.000 0.297 77 W C 2.148 178.664 176.519 -0.006 0.000 1.213 77 W CA 1.435 58.740 57.345 -0.067 0.000 1.251 77 W CB -0.067 29.350 29.460 -0.072 0.000 1.136 77 W HN 0.301 nan 8.180 nan 0.000 0.526 78 E N -0.414 119.926 120.200 0.232 0.000 2.333 78 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 78 E C 1.528 178.221 176.600 0.156 0.000 1.007 78 E CA 0.960 57.462 56.400 0.170 0.000 0.845 78 E CB -0.383 29.395 29.700 0.130 0.000 0.766 78 E HN 0.272 nan 8.360 nan 0.000 0.507 79 Q N 0.475 120.383 119.800 0.179 0.000 2.319 79 Q HA 0.117 4.457 4.340 -0.001 0.000 0.202 79 Q C 2.100 178.183 176.000 0.138 0.000 0.896 79 Q CA 0.127 56.038 55.803 0.180 0.000 0.942 79 Q CB 0.830 29.758 28.738 0.318 0.000 1.083 79 Q HN 0.233 nan 8.270 nan 0.000 0.510 80 V N 1.721 121.704 119.914 0.115 0.000 2.343 80 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 80 V C -0.717 175.431 176.094 0.090 0.000 1.051 80 V CA 1.862 64.211 62.300 0.082 0.000 1.036 80 V CB -1.379 30.501 31.823 0.095 0.000 0.654 80 V HN 0.215 nan 8.190 nan 0.000 0.451 81 P HA -0.155 nan 4.420 nan 0.000 0.215 81 P C 1.895 179.228 177.300 0.056 0.000 1.153 81 P CA 1.177 64.322 63.100 0.075 0.000 0.853 81 P CB -0.049 31.694 31.700 0.072 0.000 0.788 82 L N -0.891 120.368 121.223 0.059 0.000 2.056 82 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 82 L C 2.169 179.062 176.870 0.037 0.000 1.078 82 L CA 1.697 56.564 54.840 0.044 0.000 0.749 82 L CB -1.149 40.939 42.059 0.047 0.000 0.901 82 L HN -0.142 nan 8.230 nan 0.000 0.433 83 I N -0.404 120.195 120.570 0.049 0.000 2.163 83 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 83 I C 2.431 178.556 176.117 0.013 0.000 1.085 83 I CA 1.617 62.935 61.300 0.031 0.000 1.347 83 I CB -0.349 37.677 38.000 0.042 0.000 1.044 83 I HN 0.259 nan 8.210 nan 0.000 0.408 84 K N 0.242 120.655 120.400 0.022 0.000 2.097 84 K HA -0.226 4.094 4.320 -0.001 0.000 0.205 84 K C 2.052 178.660 176.600 0.014 0.000 1.050 84 K CA 1.365 57.661 56.287 0.016 0.000 0.938 84 K CB -0.163 32.354 32.500 0.028 0.000 0.718 84 K HN 0.332 nan 8.250 nan 0.000 0.442 85 E N 1.260 121.472 120.200 0.019 0.000 2.051 85 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 85 E C 1.765 178.370 176.600 0.009 0.000 0.991 85 E CA 1.160 57.569 56.400 0.015 0.000 0.799 85 E CB 0.274 29.985 29.700 0.018 0.000 0.748 85 E HN 0.057 nan 8.360 nan 0.000 0.449 86 K N 0.412 120.816 120.400 0.007 0.000 2.026 86 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 86 K C 2.352 178.949 176.600 -0.004 0.000 1.048 86 K CA 0.990 57.277 56.287 0.001 0.000 0.929 86 K CB -0.437 32.061 32.500 -0.003 0.000 0.713 86 K HN 0.278 nan 8.250 nan 0.000 0.439 87 L N 1.474 122.691 121.223 -0.009 0.000 2.046 87 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 87 L C 2.637 179.503 176.870 -0.007 0.000 1.077 87 L CA 1.608 56.439 54.840 -0.015 0.000 0.747 87 L CB -0.733 41.312 42.059 -0.023 0.000 0.896 87 L HN 0.232 nan 8.230 nan 0.000 0.432 88 S N -0.796 114.903 115.700 -0.001 0.000 2.447 88 S HA -0.214 4.256 4.470 -0.001 0.000 0.233 88 S C 1.752 176.354 174.600 0.003 0.000 1.006 88 S CA 0.834 59.035 58.200 0.002 0.000 0.957 88 S CB -0.280 62.924 63.200 0.006 0.000 0.773 88 S HN 0.518 nan 8.310 nan 0.000 0.507 89 Q N 0.419 120.220 119.800 0.003 0.000 2.403 89 Q HA 0.319 4.659 4.340 -0.001 0.000 0.203 89 Q C 1.221 177.224 176.000 0.005 0.000 0.932 89 Q CA 0.290 56.096 55.803 0.004 0.000 0.945 89 Q CB 0.138 28.878 28.738 0.005 0.000 1.045 89 Q HN 0.805 nan 8.270 nan 0.000 0.511 90 G N 0.178 108.981 108.800 0.005 0.000 2.141 90 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.231 90 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.231 90 G C -0.006 174.901 174.900 0.012 0.000 0.984 90 G CA -0.137 44.968 45.100 0.009 0.000 0.660 90 G HN 0.194 nan 8.290 nan 0.000 0.525 91 V N 1.710 121.626 119.914 0.003 0.000 2.432 91 V HA 0.525 4.645 4.120 -0.001 0.000 0.275 91 V C 0.994 177.079 176.094 -0.016 0.000 1.043 91 V CA 0.056 62.357 62.300 0.000 0.000 0.925 91 V CB 1.441 33.262 31.823 -0.003 0.000 0.985 91 V HN 0.281 nan 8.190 nan 0.000 0.466 92 T N 7.071 121.610 114.554 -0.024 0.000 2.884 92 T HA 0.501 4.851 4.350 -0.001 0.000 0.298 92 T C -0.185 174.481 174.700 -0.057 0.000 0.998 92 T CA 0.005 62.072 62.100 -0.055 0.000 1.124 92 T CB 0.235 69.048 68.868 -0.092 0.000 0.931 92 T HN 0.359 nan 8.240 nan 0.000 0.531 93 L N 3.571 124.752 121.223 -0.070 0.000 2.313 93 L HA 0.570 4.909 4.340 -0.001 0.000 0.283 93 L C -0.532 176.285 176.870 -0.088 0.000 1.013 93 L CA -1.066 53.731 54.840 -0.071 0.000 0.816 93 L CB 1.802 43.820 42.059 -0.069 0.000 1.236 93 L HN 0.311 nan 8.230 nan 0.000 0.419 94 V N 4.451 124.320 119.914 -0.075 0.000 2.347 94 V HA 0.373 4.493 4.120 -0.001 0.000 0.280 94 V C -0.077 175.977 176.094 -0.066 0.000 1.021 94 V CA -0.547 61.709 62.300 -0.072 0.000 0.847 94 V CB 1.925 33.715 31.823 -0.055 0.000 0.990 94 V HN 0.427 nan 8.190 nan 0.000 0.444 95 V N 3.729 123.604 119.914 -0.065 0.000 2.409 95 V HA 0.356 4.476 4.120 -0.001 0.000 0.291 95 V C -0.261 175.850 176.094 0.029 0.000 1.020 95 V CA -0.646 61.638 62.300 -0.027 0.000 0.848 95 V CB 1.902 33.699 31.823 -0.043 0.000 0.990 95 V HN 0.863 nan 8.190 nan 0.000 0.430 96 D N 6.298 126.716 120.400 0.030 0.000 2.422 96 D HA 0.367 5.006 4.640 -0.001 0.000 0.227 96 D C 0.329 176.717 176.300 0.146 0.000 1.190 96 D CA 0.141 54.176 54.000 0.058 0.000 0.905 96 D CB -0.125 40.683 40.800 0.012 0.000 1.034 96 D HN 0.585 nan 8.370 nan 0.000 0.507 97 R N 1.039 121.664 120.500 0.208 0.000 0.959 97 R HA -0.230 4.110 4.340 -0.001 0.000 0.432 97 R C -1.369 175.210 176.300 0.464 0.000 1.366 97 R CA 0.144 56.431 56.100 0.312 0.000 1.194 97 R CB -0.965 29.490 30.300 0.258 0.000 3.435 97 R HN 0.559 nan 8.270 nan 0.000 0.516 98 Y N -0.310 120.119 120.300 0.216 0.000 3.221 98 Y HA 0.543 5.093 4.550 -0.001 0.000 0.267 98 Y C 0.714 176.507 175.900 -0.178 0.000 2.095 98 Y CA 0.388 58.481 58.100 -0.010 0.000 1.020 98 Y CB -0.000 38.427 38.460 -0.054 0.000 1.887 98 Y HN 0.583 nan 8.280 nan 0.000 0.454 99 A N 0.312 122.653 122.820 -0.799 0.000 2.019 99 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 99 A C 1.774 179.187 177.584 -0.285 0.000 1.164 99 A CA 1.790 53.391 52.037 -0.727 0.000 0.644 99 A CB -1.304 17.016 19.000 -1.133 0.000 0.805 99 A HN 0.570 nan 8.150 nan 0.000 0.449 100 F N 0.181 120.277 119.950 0.243 0.000 2.134 100 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 100 F C 2.796 178.790 175.800 0.325 0.000 1.097 100 F CA 1.338 59.608 58.000 0.451 0.000 1.264 100 F CB -0.629 38.776 39.000 0.675 0.000 1.001 100 F HN 0.103 nan 8.300 nan 0.000 0.479 101 S N 0.222 116.244 115.700 0.537 0.000 2.382 101 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 101 S C 2.458 177.158 174.600 0.167 0.000 1.027 101 S CA 1.135 59.592 58.200 0.429 0.000 0.991 101 S CB -1.049 62.353 63.200 0.338 0.000 0.823 101 S HN 0.525 nan 8.310 nan 0.000 0.469 102 G N 1.160 109.975 108.800 0.025 0.000 2.446 102 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 102 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 102 G C 1.441 176.413 174.900 0.120 0.000 1.168 102 G CA 1.201 46.261 45.100 -0.066 0.000 0.771 102 G HN 0.443 nan 8.290 nan 0.000 0.551 103 V N 1.287 121.287 119.914 0.144 0.000 2.379 103 V HA -0.013 4.107 4.120 -0.001 0.000 0.245 103 V C 3.280 179.340 176.094 -0.057 0.000 1.044 103 V CA 1.853 64.223 62.300 0.116 0.000 1.036 103 V CB -0.647 31.245 31.823 0.114 0.000 0.664 103 V HN 0.476 nan 8.190 nan 0.000 0.453 104 A N -0.562 122.136 122.820 -0.204 0.000 1.930 104 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 104 A C 2.019 179.299 177.584 -0.507 0.000 1.175 104 A CA 1.655 53.380 52.037 -0.520 0.000 0.627 104 A CB -0.616 17.599 19.000 -1.307 0.000 0.815 104 A HN 0.460 nan 8.150 nan 0.000 0.443 105 F N 0.182 119.935 119.950 -0.328 0.000 2.163 105 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 105 F C 2.739 178.374 175.800 -0.275 0.000 1.094 105 F CA 1.885 59.691 58.000 -0.324 0.000 1.290 105 F CB -0.706 38.095 39.000 -0.331 0.000 1.017 105 F HN 0.109 nan 8.300 nan 0.000 0.483 106 T N -0.938 113.580 114.554 -0.060 0.000 2.904 106 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 106 T C 2.269 176.767 174.700 -0.336 0.000 1.059 106 T CA 1.221 63.175 62.100 -0.245 0.000 1.137 106 T CB -0.805 67.916 68.868 -0.245 0.000 0.879 106 T HN 0.403 nan 8.240 nan 0.000 0.467 107 G N 0.874 109.542 108.800 -0.220 0.000 2.471 107 G HA2 0.046 4.005 3.960 -0.001 0.000 0.219 107 G HA3 0.046 4.005 3.960 -0.001 0.000 0.219 107 G C 1.609 176.384 174.900 -0.209 0.000 1.125 107 G CA 0.686 45.696 45.100 -0.150 0.000 0.775 107 G HN 0.559 nan 8.290 nan 0.000 0.548 108 A N -0.118 122.475 122.820 -0.378 0.000 2.167 108 A HA 0.244 4.564 4.320 -0.001 0.000 0.214 108 A C 1.385 178.793 177.584 -0.295 0.000 1.151 108 A CA 0.440 52.156 52.037 -0.536 0.000 0.735 108 A CB -0.001 18.253 19.000 -1.243 0.000 0.802 108 A HN 0.363 nan 8.150 nan 0.000 0.467 109 K N 0.324 120.673 120.400 -0.084 0.000 2.126 109 K HA 0.475 4.795 4.320 -0.001 0.000 0.257 109 K C 0.422 177.125 176.600 0.171 0.000 1.007 109 K CA 0.257 56.621 56.287 0.127 0.000 0.928 109 K CB 0.373 32.929 32.500 0.093 0.000 1.013 109 K HN 0.324 nan 8.250 nan 0.000 0.473 110 E N 1.681 121.988 120.200 0.178 0.000 2.392 110 E HA 0.001 4.351 4.350 -0.001 0.000 0.264 110 E C 0.052 176.716 176.600 0.107 0.000 1.024 110 E CA -0.489 55.978 56.400 0.112 0.000 0.903 110 E CB -0.220 29.524 29.700 0.073 0.000 0.963 110 E HN 0.713 nan 8.360 nan 0.000 0.432 111 N N -0.492 118.206 118.700 -0.003 0.000 2.776 111 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 111 N C -1.211 174.080 175.510 -0.365 0.000 1.111 111 N CA 1.099 54.057 53.050 -0.155 0.000 0.711 111 N CB -1.700 36.667 38.487 -0.200 0.000 1.065 111 N HN 0.523 nan 8.380 nan 0.000 0.556 112 F N 0.922 120.789 119.950 -0.138 0.000 2.434 112 F HA 0.291 4.818 4.527 -0.000 0.000 0.355 112 F C 0.845 176.597 175.800 -0.080 0.000 1.115 112 F CA -0.719 57.185 58.000 -0.161 0.000 1.010 112 F CB 1.145 40.039 39.000 -0.177 0.000 1.234 112 F HN -0.018 nan 8.300 nan 0.000 0.439 113 S N 2.844 118.592 115.700 0.081 0.000 2.592 113 S HA 0.207 4.677 4.470 -0.001 0.000 0.271 113 S C 1.011 175.676 174.600 0.107 0.000 1.326 113 S CA -0.733 57.512 58.200 0.075 0.000 1.024 113 S CB 1.272 64.506 63.200 0.057 0.000 0.921 113 S HN 0.669 nan 8.310 nan 0.000 0.527 114 L N 1.322 122.559 121.223 0.024 0.000 2.083 114 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 114 L C 2.187 179.031 176.870 -0.045 0.000 1.083 114 L CA 2.171 56.994 54.840 -0.028 0.000 0.752 114 L CB -0.873 41.139 42.059 -0.077 0.000 0.899 114 L HN 1.017 nan 8.230 nan 0.000 0.433 115 D N -1.876 118.514 120.400 -0.016 0.000 2.092 115 D HA -0.320 4.319 4.640 -0.001 0.000 0.193 115 D C 1.986 178.304 176.300 0.030 0.000 0.994 115 D CA 1.615 55.597 54.000 -0.031 0.000 0.828 115 D CB -0.336 40.467 40.800 0.004 0.000 0.963 115 D HN 0.412 nan 8.370 nan 0.000 0.450 116 W N 0.421 121.700 121.300 -0.034 0.000 2.338 116 W HA -0.229 4.430 4.660 -0.001 0.000 0.304 116 W C 2.342 178.877 176.519 0.028 0.000 1.212 116 W CA 1.444 58.796 57.345 0.011 0.000 1.264 116 W CB -0.474 29.001 29.460 0.025 0.000 1.142 116 W HN 0.120 nan 8.180 nan 0.000 0.512 117 C N 0.376 119.816 119.300 0.233 0.000 2.425 117 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 117 C C 2.518 177.548 174.990 0.068 0.000 1.280 117 C CA 1.410 60.468 59.018 0.067 0.000 1.744 117 C CB -1.215 26.547 27.740 0.036 0.000 1.989 117 C HN 0.312 nan 8.230 nan 0.000 0.491 118 K N 0.173 120.511 120.400 -0.104 0.000 2.097 118 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 118 K C 2.286 178.871 176.600 -0.025 0.000 1.050 118 K CA 0.921 57.080 56.287 -0.214 0.000 0.938 118 K CB -0.154 31.951 32.500 -0.659 0.000 0.718 118 K HN 0.444 nan 8.250 nan 0.000 0.442 119 Q N 0.239 119.974 119.800 -0.109 0.000 2.112 119 Q HA -0.148 4.192 4.340 -0.001 0.000 0.206 119 Q C -0.762 175.235 176.000 -0.006 0.000 0.987 119 Q CA 1.706 57.462 55.803 -0.078 0.000 0.858 119 Q CB -1.632 26.992 28.738 -0.190 0.000 0.905 119 Q HN 0.309 nan 8.270 nan 0.000 0.420 120 P HA -0.097 nan 4.420 nan 0.000 0.218 120 P C 0.461 177.920 177.300 0.264 0.000 1.148 120 P CA 1.244 64.375 63.100 0.051 0.000 0.822 120 P CB -0.021 31.672 31.700 -0.012 0.000 0.784 121 D N -1.340 119.179 120.400 0.199 0.000 2.340 121 D HA 0.028 4.668 4.640 -0.001 0.000 0.220 121 D C 0.269 176.674 176.300 0.176 0.000 1.039 121 D CA 0.160 54.222 54.000 0.102 0.000 0.866 121 D CB 0.011 40.763 40.800 -0.080 0.000 0.913 121 D HN -0.010 nan 8.370 nan 0.000 0.523 122 V N 0.524 120.625 119.914 0.312 0.000 2.540 122 V HA 0.279 4.399 4.120 -0.001 0.000 0.297 122 V C 1.648 177.924 176.094 0.304 0.000 1.024 122 V CA 1.388 63.868 62.300 0.301 0.000 1.105 122 V CB 0.752 32.718 31.823 0.238 0.000 0.938 122 V HN 0.500 nan 8.190 nan 0.000 0.482 123 G N 3.882 112.800 108.800 0.197 0.000 2.213 123 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.226 123 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.226 123 G C 0.184 175.142 174.900 0.095 0.000 0.992 123 G CA -0.013 45.232 45.100 0.241 0.000 0.632 123 G HN 0.549 nan 8.290 nan 0.000 0.511 124 L N 1.677 122.738 121.223 -0.271 0.000 2.479 124 L HA 0.270 4.610 4.340 -0.001 0.000 0.270 124 L C -1.512 175.198 176.870 -0.266 0.000 1.236 124 L CA -1.452 53.010 54.840 -0.630 0.000 0.823 124 L CB 0.136 41.697 42.059 -0.829 0.000 1.098 124 L HN -0.048 nan 8.230 nan 0.000 0.500 125 P HA -0.035 nan 4.420 nan 0.000 0.262 125 P C -1.002 176.253 177.300 -0.075 0.000 1.182 125 P CA 0.270 63.319 63.100 -0.086 0.000 0.761 125 P CB 0.312 31.974 31.700 -0.064 0.000 0.795 126 K N 5.803 126.151 120.400 -0.087 0.000 2.312 126 K HA 0.272 4.592 4.320 -0.001 0.000 0.287 126 K C -2.337 174.193 176.600 -0.116 0.000 1.062 126 K CA -2.098 54.129 56.287 -0.100 0.000 0.934 126 K CB 0.061 32.512 32.500 -0.083 0.000 1.027 126 K HN 0.266 nan 8.250 nan 0.000 0.478 127 P HA -0.022 nan 4.420 nan 0.000 0.266 127 P C -0.444 176.766 177.300 -0.149 0.000 1.195 127 P CA -0.026 62.964 63.100 -0.184 0.000 0.768 127 P CB 0.610 32.201 31.700 -0.182 0.000 0.838 128 D N 0.991 121.307 120.400 -0.140 0.000 2.289 128 D HA 0.040 4.680 4.640 -0.001 0.000 0.207 128 D C 0.316 176.542 176.300 -0.125 0.000 0.966 128 D CA 1.145 55.078 54.000 -0.111 0.000 0.868 128 D CB 0.260 41.005 40.800 -0.092 0.000 0.943 128 D HN 0.126 nan 8.370 nan 0.000 0.514 129 L N 0.427 121.556 121.223 -0.156 0.000 2.543 129 L HA 0.287 4.627 4.340 -0.001 0.000 0.265 129 L C -1.654 175.082 176.870 -0.223 0.000 0.945 129 L CA -0.678 54.065 54.840 -0.161 0.000 0.869 129 L CB 2.359 44.349 42.059 -0.115 0.000 1.294 129 L HN -0.360 nan 8.230 nan 0.000 0.405 130 V N 6.261 125.986 119.914 -0.316 0.000 2.326 130 V HA 0.449 4.569 4.120 -0.001 0.000 0.281 130 V C -0.001 175.984 176.094 -0.182 0.000 1.015 130 V CA -0.456 61.583 62.300 -0.434 0.000 0.823 130 V CB 1.232 32.358 31.823 -1.162 0.000 1.009 130 V HN 0.627 nan 8.190 nan 0.000 0.436 131 L N 5.041 126.223 121.223 -0.067 0.000 2.305 131 L HA 0.492 4.832 4.340 -0.001 0.000 0.281 131 L C -0.543 176.410 176.870 0.139 0.000 1.085 131 L CA -0.093 54.771 54.840 0.039 0.000 0.813 131 L CB 0.887 42.941 42.059 -0.008 0.000 1.157 131 L HN 0.550 nan 8.230 nan 0.000 0.436 132 F N 4.226 124.215 119.950 0.065 0.000 2.403 132 F HA 0.450 4.976 4.527 -0.001 0.000 0.355 132 F C -0.680 175.102 175.800 -0.030 0.000 1.119 132 F CA -0.766 57.246 58.000 0.021 0.000 1.007 132 F CB 1.000 40.022 39.000 0.037 0.000 1.194 132 F HN 0.163 nan 8.300 nan 0.000 0.443 133 L N 6.305 127.195 121.223 -0.555 0.000 2.342 133 L HA 0.271 4.611 4.340 -0.001 0.000 0.285 133 L C -0.026 176.587 176.870 -0.429 0.000 1.095 133 L CA 0.358 54.985 54.840 -0.354 0.000 0.843 133 L CB 0.618 42.515 42.059 -0.270 0.000 1.201 133 L HN 0.546 nan 8.230 nan 0.000 0.445 134 Q N 3.389 123.107 119.800 -0.137 0.000 2.243 134 Q HA 0.650 4.990 4.340 -0.001 0.000 0.252 134 Q C -1.056 174.939 176.000 -0.007 0.000 0.909 134 Q CA -0.734 55.068 55.803 -0.002 0.000 0.922 134 Q CB 2.381 31.204 28.738 0.142 0.000 1.215 134 Q HN 0.353 nan 8.270 nan 0.000 0.427 135 L N 1.695 122.926 121.223 0.013 0.000 2.513 135 L HA 0.243 4.583 4.340 -0.001 0.000 0.261 135 L C -1.294 175.599 176.870 0.038 0.000 0.945 135 L CA -0.501 54.347 54.840 0.013 0.000 0.848 135 L CB 2.224 44.275 42.059 -0.014 0.000 1.334 135 L HN 0.483 nan 8.230 nan 0.000 0.407 136 Q N 3.430 123.250 119.800 0.033 0.000 2.373 136 Q HA 0.258 4.597 4.340 -0.001 0.000 0.255 136 Q C 0.997 177.018 176.000 0.035 0.000 0.980 136 Q CA 0.038 55.864 55.803 0.038 0.000 0.882 136 Q CB 1.477 30.232 28.738 0.028 0.000 1.249 136 Q HN 0.796 nan 8.270 nan 0.000 0.438 137 L N 1.254 122.504 121.223 0.046 0.000 2.131 137 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 137 L C 2.003 178.888 176.870 0.025 0.000 1.092 137 L CA 1.328 56.195 54.840 0.046 0.000 0.759 137 L CB -0.400 41.704 42.059 0.075 0.000 0.903 137 L HN 0.750 nan 8.230 nan 0.000 0.435 138 A N -0.184 122.649 122.820 0.022 0.000 1.908 138 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 138 A C 1.907 179.491 177.584 0.001 0.000 1.181 138 A CA 2.030 54.074 52.037 0.012 0.000 0.627 138 A CB -0.447 18.561 19.000 0.013 0.000 0.818 138 A HN 0.355 nan 8.150 nan 0.000 0.445 139 D N -0.239 120.162 120.400 0.002 0.000 2.224 139 D HA 0.044 4.684 4.640 -0.001 0.000 0.205 139 D C 2.165 178.456 176.300 -0.015 0.000 0.965 139 D CA 1.262 55.259 54.000 -0.005 0.000 0.852 139 D CB -0.251 40.549 40.800 -0.000 0.000 0.947 139 D HN 0.440 nan 8.370 nan 0.000 0.494 140 A N 1.194 124.005 122.820 -0.015 0.000 1.872 140 A HA 0.063 4.382 4.320 -0.001 0.000 0.214 140 A C 2.345 179.889 177.584 -0.067 0.000 1.187 140 A CA 1.753 53.770 52.037 -0.034 0.000 0.614 140 A CB -0.766 18.221 19.000 -0.021 0.000 0.826 140 A HN 0.187 nan 8.150 nan 0.000 0.442 141 A N 0.423 123.202 122.820 -0.068 0.000 1.971 141 A HA -0.267 4.052 4.320 -0.001 0.000 0.222 141 A C 1.953 179.490 177.584 -0.079 0.000 1.182 141 A CA 2.072 54.052 52.037 -0.096 0.000 0.649 141 A CB -0.609 18.361 19.000 -0.051 0.000 0.818 141 A HN 0.576 nan 8.150 nan 0.000 0.458 142 K N -0.770 119.600 120.400 -0.050 0.000 2.574 142 K HA -0.026 4.294 4.320 -0.001 0.000 0.193 142 K C 0.594 177.168 176.600 -0.044 0.000 1.035 142 K CA 0.569 56.833 56.287 -0.038 0.000 0.982 142 K CB -0.036 32.450 32.500 -0.024 0.000 0.795 142 K HN 0.399 nan 8.250 nan 0.000 0.491 143 R N 0.860 121.325 120.500 -0.059 0.000 3.039 143 R HA 0.150 4.490 4.340 -0.001 0.000 0.336 143 R C 0.139 176.397 176.300 -0.070 0.000 1.258 143 R CA -0.107 55.960 56.100 -0.055 0.000 1.125 143 R CB 0.748 31.019 30.300 -0.048 0.000 1.427 143 R HN 0.255 nan 8.270 nan 0.000 0.588 144 G N 0.157 108.914 108.800 -0.073 0.000 2.526 144 G HA2 0.033 3.992 3.960 -0.001 0.000 0.250 144 G HA3 0.033 3.992 3.960 -0.001 0.000 0.250 144 G C -1.269 173.558 174.900 -0.122 0.000 1.289 144 G CA -0.551 44.504 45.100 -0.076 0.000 0.947 144 G HN 0.409 nan 8.290 nan 0.000 0.517 145 A N -1.102 121.653 122.820 -0.108 0.000 2.423 145 A HA 0.851 5.170 4.320 -0.001 0.000 0.304 145 A C -0.272 177.250 177.584 -0.102 0.000 1.104 145 A CA -0.594 51.366 52.037 -0.129 0.000 0.757 145 A CB 0.927 19.912 19.000 -0.026 0.000 1.313 145 A HN 1.377 nan 8.150 nan 0.000 0.423 146 F N 1.269 121.243 119.950 0.040 0.000 2.623 146 F HA 0.300 4.827 4.527 -0.001 0.000 0.383 146 F C 1.574 177.393 175.800 0.032 0.000 1.077 146 F CA 1.466 59.494 58.000 0.047 0.000 1.268 146 F CB 0.700 39.732 39.000 0.054 0.000 1.053 146 F HN 0.725 nan 8.300 nan 0.000 0.571 147 G N 0.470 109.413 108.800 0.239 0.000 2.543 147 G HA2 0.373 4.332 3.960 -0.001 0.000 0.267 147 G HA3 0.373 4.332 3.960 -0.001 0.000 0.267 147 G C 0.613 175.570 174.900 0.095 0.000 1.406 147 G CA 0.108 45.284 45.100 0.126 0.000 1.048 147 G HN 0.842 nan 8.290 nan 0.000 0.548 148 H N -1.258 117.838 119.070 0.044 0.000 2.551 148 H HA 0.360 4.916 4.556 -0.001 0.000 0.266 148 H C 1.165 176.475 175.328 -0.030 0.000 0.964 148 H CA 0.771 56.822 56.048 0.005 0.000 1.180 148 H CB -0.231 29.528 29.762 -0.006 0.000 1.408 148 H HN 0.538 nan 8.280 nan 0.000 0.563 149 E N 0.512 120.702 120.200 -0.017 0.000 2.408 149 E HA 0.139 4.488 4.350 -0.001 0.000 0.259 149 E C 0.015 176.538 176.600 -0.128 0.000 1.110 149 E CA -0.582 55.776 56.400 -0.071 0.000 0.929 149 E CB 1.093 30.772 29.700 -0.035 0.000 0.971 149 E HN 0.514 nan 8.360 nan 0.000 0.438 150 R N 0.584 120.911 120.500 -0.287 0.000 2.734 150 R HA -0.051 4.289 4.340 -0.001 0.000 0.266 150 R C -0.085 176.010 176.300 -0.340 0.000 1.044 150 R CA 0.685 56.494 56.100 -0.485 0.000 1.128 150 R CB 0.174 29.925 30.300 -0.914 0.000 1.010 150 R HN 0.731 nan 8.270 nan 0.000 0.461 151 Y N -1.522 118.655 120.300 -0.205 0.000 4.894 151 Y HA -0.293 4.257 4.550 -0.001 0.000 0.270 151 Y C -0.068 175.889 175.900 0.094 0.000 0.930 151 Y CA 0.543 58.553 58.100 -0.149 0.000 1.814 151 Y CB -0.855 37.721 38.460 0.194 0.000 1.235 151 Y HN 0.669 nan 8.280 nan 0.000 0.480 152 E N 2.356 122.652 120.200 0.161 0.000 2.148 152 E HA 0.135 4.485 4.350 -0.001 0.000 0.308 152 E C -0.183 176.287 176.600 -0.218 0.000 1.278 152 E CA 0.161 56.681 56.400 0.200 0.000 1.368 152 E CB -0.472 29.385 29.700 0.262 0.000 1.229 152 E HN 0.539 nan 8.360 nan 0.000 0.494 153 N N -2.402 116.045 118.700 -0.421 0.000 2.405 153 N HA 0.192 4.932 4.740 -0.001 0.000 0.274 153 N C 0.807 175.995 175.510 -0.537 0.000 1.170 153 N CA -0.737 51.784 53.050 -0.882 0.000 0.848 153 N CB 1.095 39.348 38.487 -0.390 0.000 1.629 153 N HN -0.030 nan 8.380 nan 0.000 0.481 154 G N 0.802 109.250 108.800 -0.586 0.000 2.529 154 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 154 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 154 G C 1.306 176.230 174.900 0.040 0.000 1.177 154 G CA 1.377 46.462 45.100 -0.025 0.000 0.773 154 G HN 0.862 nan 8.290 nan 0.000 0.573 155 A N -0.090 122.741 122.820 0.018 0.000 1.933 155 A HA 0.084 4.403 4.320 -0.001 0.000 0.218 155 A C 2.223 179.840 177.584 0.055 0.000 1.175 155 A CA 1.645 53.706 52.037 0.039 0.000 0.628 155 A CB -0.499 18.525 19.000 0.040 0.000 0.814 155 A HN 0.407 nan 8.150 nan 0.000 0.444 156 F N 0.361 120.281 119.950 -0.050 0.000 2.163 156 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 156 F C 2.554 178.301 175.800 -0.088 0.000 1.094 156 F CA 1.798 59.765 58.000 -0.055 0.000 1.290 156 F CB -0.092 38.908 39.000 -0.001 0.000 1.017 156 F HN 0.187 nan 8.300 nan 0.000 0.483 157 Q N 0.349 120.225 119.800 0.127 0.000 2.135 157 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 157 Q C 2.214 178.197 176.000 -0.029 0.000 0.981 157 Q CA 1.539 57.387 55.803 0.075 0.000 0.856 157 Q CB -0.644 28.245 28.738 0.251 0.000 0.902 157 Q HN 0.516 nan 8.270 nan 0.000 0.425 158 E N 1.173 121.364 120.200 -0.015 0.000 2.106 158 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 158 E C 1.860 178.400 176.600 -0.100 0.000 0.984 158 E CA 0.746 57.136 56.400 -0.016 0.000 0.806 158 E CB 0.136 29.841 29.700 0.008 0.000 0.750 158 E HN 0.310 nan 8.360 nan 0.000 0.458 159 R N -0.029 120.338 120.500 -0.222 0.000 2.092 159 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 159 R C 2.449 178.514 176.300 -0.391 0.000 1.119 159 R CA 1.090 57.009 56.100 -0.303 0.000 0.970 159 R CB -0.285 29.773 30.300 -0.404 0.000 0.864 159 R HN 0.099 nan 8.270 nan 0.000 0.440 160 A N 1.346 123.826 122.820 -0.565 0.000 1.930 160 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 160 A C 2.075 179.523 177.584 -0.226 0.000 1.175 160 A CA 0.936 52.590 52.037 -0.638 0.000 0.627 160 A CB -0.409 17.927 19.000 -1.107 0.000 0.815 160 A HN 0.218 nan 8.150 nan 0.000 0.443 161 L N -0.114 121.116 121.223 0.011 0.000 2.042 161 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 161 L C 2.388 179.377 176.870 0.199 0.000 1.076 161 L CA 1.796 56.790 54.840 0.256 0.000 0.749 161 L CB -0.523 41.682 42.059 0.244 0.000 0.893 161 L HN 0.260 nan 8.230 nan 0.000 0.432 162 R N -0.894 119.643 120.500 0.061 0.000 2.096 162 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 162 R C 2.316 178.608 176.300 -0.013 0.000 1.127 162 R CA 1.614 57.736 56.100 0.037 0.000 0.968 162 R CB -1.684 28.592 30.300 -0.039 0.000 0.861 162 R HN 0.464 nan 8.270 nan 0.000 0.440 163 C N -0.095 119.136 119.300 -0.115 0.000 2.446 163 C HA -0.033 4.426 4.460 -0.001 0.000 0.277 163 C C 2.583 177.489 174.990 -0.140 0.000 1.275 163 C CA 0.239 59.155 59.018 -0.170 0.000 1.727 163 C CB -1.231 26.336 27.740 -0.288 0.000 2.010 163 C HN 0.355 nan 8.230 nan 0.000 0.486 164 F N 0.242 120.111 119.950 -0.135 0.000 2.120 164 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 164 F C 2.792 178.272 175.800 -0.534 0.000 1.095 164 F CA 1.755 59.593 58.000 -0.271 0.000 1.249 164 F CB -0.541 38.272 39.000 -0.313 0.000 0.995 164 F HN 0.426 nan 8.300 nan 0.000 0.480 165 H N -0.400 118.573 119.070 -0.162 0.000 2.421 165 H HA -0.127 4.429 4.556 -0.001 0.000 0.298 165 H C 2.180 177.368 175.328 -0.232 0.000 1.087 165 H CA 1.213 57.098 56.048 -0.271 0.000 1.330 165 H CB -0.201 29.445 29.762 -0.193 0.000 1.388 165 H HN 0.326 nan 8.280 nan 0.000 0.526 166 Q N 0.622 120.386 119.800 -0.060 0.000 2.119 166 Q HA -0.055 4.284 4.340 -0.001 0.000 0.201 166 Q C 2.712 178.666 176.000 -0.077 0.000 0.972 166 Q CA 0.551 56.313 55.803 -0.067 0.000 0.847 166 Q CB -0.300 28.403 28.738 -0.058 0.000 0.903 166 Q HN 0.480 nan 8.270 nan 0.000 0.433 167 L N -0.273 120.912 121.223 -0.063 0.000 2.201 167 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 167 L C 2.272 179.075 176.870 -0.112 0.000 1.105 167 L CA 0.625 55.516 54.840 0.084 0.000 0.775 167 L CB -0.321 41.952 42.059 0.357 0.000 0.913 167 L HN 0.208 nan 8.230 nan 0.000 0.440 168 M N -0.762 118.468 119.600 -0.617 0.000 2.557 168 M HA -0.118 4.362 4.480 -0.001 0.000 0.259 168 M C 1.813 177.812 176.300 -0.502 0.000 1.086 168 M CA 1.193 55.791 55.300 -1.169 0.000 1.096 168 M CB -0.152 31.695 32.600 -1.254 0.000 1.424 168 M HN 0.099 nan 8.290 nan 0.000 0.488 169 K N 0.069 120.336 120.400 -0.222 0.000 2.365 169 K HA -0.067 4.253 4.320 -0.001 0.000 0.199 169 K C 0.462 177.073 176.600 0.018 0.000 1.045 169 K CA 0.396 56.632 56.287 -0.085 0.000 0.962 169 K CB -0.126 32.343 32.500 -0.051 0.000 0.759 169 K HN 0.164 nan 8.250 nan 0.000 0.469 170 D N 1.667 122.131 120.400 0.108 0.000 2.349 170 D HA -0.045 4.595 4.640 -0.001 0.000 0.266 170 D C 0.768 177.234 176.300 0.277 0.000 1.293 170 D CA 0.294 54.438 54.000 0.241 0.000 0.926 170 D CB 1.072 42.128 40.800 0.426 0.000 1.090 170 D HN 0.193 nan 8.370 nan 0.000 0.502 171 T N -0.556 114.109 114.554 0.185 0.000 3.160 171 T HA -0.125 4.225 4.350 -0.001 0.000 0.257 171 T C 1.634 176.432 174.700 0.162 0.000 1.147 171 T CA 0.972 63.170 62.100 0.163 0.000 1.064 171 T CB -0.318 68.612 68.868 0.102 0.000 0.949 171 T HN 0.377 nan 8.240 nan 0.000 0.526 172 T N -0.120 114.548 114.554 0.189 0.000 3.072 172 T HA 0.278 4.628 4.350 -0.001 0.000 0.266 172 T C 0.518 175.290 174.700 0.120 0.000 1.127 172 T CA 0.011 62.202 62.100 0.151 0.000 1.107 172 T CB -0.450 68.524 68.868 0.177 0.000 0.910 172 T HN 0.389 nan 8.240 nan 0.000 0.513 173 L N 1.571 122.889 121.223 0.158 0.000 2.334 173 L HA 0.505 4.845 4.340 -0.001 0.000 0.273 173 L C 0.124 176.984 176.870 -0.017 0.000 1.013 173 L CA -1.127 53.715 54.840 0.003 0.000 0.816 173 L CB 1.433 43.402 42.059 -0.150 0.000 1.278 173 L HN -0.070 nan 8.230 nan 0.000 0.431 174 N N 1.699 120.318 118.700 -0.135 0.000 2.968 174 N HA 0.101 4.841 4.740 -0.001 0.000 0.271 174 N C -1.280 174.161 175.510 -0.115 0.000 1.174 174 N CA -0.328 52.678 53.050 -0.073 0.000 1.096 174 N CB -0.031 38.410 38.487 -0.076 0.000 1.403 174 N HN 0.290 nan 8.380 nan 0.000 0.522 175 W N 2.695 123.961 121.300 -0.055 0.000 2.272 175 W HA 0.354 5.013 4.660 -0.000 0.000 0.318 175 W C 0.413 176.909 176.519 -0.039 0.000 1.255 175 W CA -0.516 56.786 57.345 -0.072 0.000 1.200 175 W CB 0.879 30.286 29.460 -0.089 0.000 1.170 175 W HN -0.062 nan 8.180 nan 0.000 0.549 176 K N 4.437 124.971 120.400 0.225 0.000 2.471 176 K HA 0.375 4.694 4.320 -0.001 0.000 0.252 176 K C -0.515 176.189 176.600 0.172 0.000 0.938 176 K CA -0.946 55.427 56.287 0.144 0.000 0.796 176 K CB 1.699 34.239 32.500 0.067 0.000 1.161 176 K HN 0.279 nan 8.250 nan 0.000 0.425 177 M N 2.469 122.154 119.600 0.142 0.000 2.211 177 M HA 0.298 4.777 4.480 -0.001 0.000 0.356 177 M C 0.030 176.387 176.300 0.095 0.000 1.216 177 M CA -0.764 54.625 55.300 0.150 0.000 1.134 177 M CB 0.679 33.350 32.600 0.117 0.000 1.564 177 M HN 0.150 nan 8.290 nan 0.000 0.463 178 V N 2.270 122.233 119.914 0.082 0.000 2.540 178 V HA 0.200 4.320 4.120 -0.001 0.000 0.302 178 V C -0.243 175.864 176.094 0.023 0.000 1.035 178 V CA -0.981 61.339 62.300 0.032 0.000 0.873 178 V CB 2.018 33.843 31.823 0.003 0.000 0.992 178 V HN 0.729 nan 8.190 nan 0.000 0.428 179 D N 4.064 124.474 120.400 0.018 0.000 2.435 179 D HA 0.288 4.927 4.640 -0.001 0.000 0.230 179 D C 0.871 177.170 176.300 -0.001 0.000 1.215 179 D CA -0.008 54.001 54.000 0.014 0.000 0.947 179 D CB 1.341 42.150 40.800 0.015 0.000 1.048 179 D HN 0.653 nan 8.370 nan 0.000 0.512 180 A N 2.804 125.615 122.820 -0.014 0.000 2.259 180 A HA -0.006 4.314 4.320 -0.001 0.000 0.208 180 A C 1.909 179.483 177.584 -0.016 0.000 1.201 180 A CA 0.587 52.608 52.037 -0.025 0.000 0.824 180 A CB -0.331 18.634 19.000 -0.059 0.000 0.838 180 A HN 0.508 nan 8.150 nan 0.000 0.485 181 S N -0.301 115.395 115.700 -0.006 0.000 2.527 181 S HA 0.048 4.518 4.470 -0.001 0.000 0.222 181 S C 0.914 175.513 174.600 -0.001 0.000 0.985 181 S CA 0.033 58.231 58.200 -0.003 0.000 0.921 181 S CB -0.121 63.081 63.200 0.003 0.000 0.772 181 S HN 0.559 nan 8.310 nan 0.000 0.529 182 K N 2.126 122.526 120.400 0.001 0.000 2.273 182 K HA 0.307 4.627 4.320 -0.001 0.000 0.240 182 K C 0.677 177.279 176.600 0.003 0.000 1.056 182 K CA 0.094 56.383 56.287 0.003 0.000 0.910 182 K CB 0.096 32.599 32.500 0.005 0.000 1.196 182 K HN 0.394 nan 8.250 nan 0.000 0.509 183 S N -0.358 115.346 115.700 0.007 0.000 2.580 183 S HA 0.032 4.501 4.470 -0.001 0.000 0.266 183 S C 1.491 176.099 174.600 0.014 0.000 1.354 183 S CA -0.457 57.748 58.200 0.007 0.000 1.008 183 S CB 0.146 63.351 63.200 0.009 0.000 0.898 183 S HN 0.521 nan 8.310 nan 0.000 0.555 184 I N 0.868 121.444 120.570 0.009 0.000 2.194 184 I HA -0.176 3.994 4.170 -0.001 0.000 0.246 184 I C 2.597 178.742 176.117 0.046 0.000 1.093 184 I CA 1.559 62.868 61.300 0.015 0.000 1.355 184 I CB -0.400 37.596 38.000 -0.006 0.000 1.046 184 I HN 0.678 nan 8.210 nan 0.000 0.413 185 E N 0.736 120.963 120.200 0.043 0.000 2.106 185 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 185 E C 2.292 178.948 176.600 0.092 0.000 0.984 185 E CA 1.389 57.839 56.400 0.083 0.000 0.806 185 E CB -0.259 29.472 29.700 0.052 0.000 0.750 185 E HN 0.503 nan 8.360 nan 0.000 0.458 186 A N 0.813 123.663 122.820 0.049 0.000 1.898 186 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 186 A C 2.593 180.192 177.584 0.024 0.000 1.181 186 A CA 1.230 53.285 52.037 0.029 0.000 0.620 186 A CB -0.582 18.428 19.000 0.016 0.000 0.819 186 A HN 0.130 nan 8.150 nan 0.000 0.442 187 V N -0.204 119.731 119.914 0.034 0.000 2.343 187 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 187 V C 2.499 178.616 176.094 0.038 0.000 1.051 187 V CA 2.518 64.832 62.300 0.025 0.000 1.036 187 V CB -1.040 30.796 31.823 0.021 0.000 0.654 187 V HN 0.863 nan 8.190 nan 0.000 0.451 188 H N 0.777 119.837 119.070 -0.017 0.000 2.319 188 H HA -0.223 4.332 4.556 -0.001 0.000 0.299 188 H C 2.196 177.516 175.328 -0.014 0.000 1.092 188 H CA 2.378 58.416 56.048 -0.017 0.000 1.302 188 H CB -0.099 29.654 29.762 -0.015 0.000 1.373 188 H HN 0.456 nan 8.280 nan 0.000 0.497 189 E N 0.177 120.267 120.200 -0.185 0.000 2.077 189 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 189 E C 1.732 178.229 176.600 -0.171 0.000 0.989 189 E CA 1.659 57.921 56.400 -0.230 0.000 0.800 189 E CB -0.312 29.338 29.700 -0.084 0.000 0.746 189 E HN 0.555 nan 8.360 nan 0.000 0.452 190 D N -0.090 120.251 120.400 -0.098 0.000 2.117 190 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 190 D C 2.026 178.277 176.300 -0.081 0.000 0.987 190 D CA 1.157 55.116 54.000 -0.067 0.000 0.829 190 D CB -0.202 40.578 40.800 -0.033 0.000 0.961 190 D HN 0.312 nan 8.370 nan 0.000 0.460 191 I N 0.392 120.906 120.570 -0.094 0.000 2.252 191 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 191 I C 2.623 178.667 176.117 -0.122 0.000 1.102 191 I CA 0.757 62.007 61.300 -0.083 0.000 1.385 191 I CB -0.124 37.849 38.000 -0.045 0.000 1.064 191 I HN -0.069 nan 8.210 nan 0.000 0.414 192 R N 0.728 121.094 120.500 -0.224 0.000 2.081 192 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 192 R C 2.298 178.519 176.300 -0.132 0.000 1.131 192 R CA 1.542 57.509 56.100 -0.222 0.000 0.960 192 R CB -0.144 29.908 30.300 -0.413 0.000 0.856 192 R HN 0.160 nan 8.270 nan 0.000 0.436 193 V N 1.434 121.277 119.914 -0.118 0.000 2.343 193 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 193 V C 2.385 178.445 176.094 -0.056 0.000 1.051 193 V CA 1.598 63.856 62.300 -0.070 0.000 1.036 193 V CB -0.368 31.420 31.823 -0.058 0.000 0.654 193 V HN 0.337 nan 8.190 nan 0.000 0.451 194 L N -0.272 120.916 121.223 -0.059 0.000 2.042 194 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 194 L C 2.615 179.450 176.870 -0.058 0.000 1.076 194 L CA 1.727 56.539 54.840 -0.047 0.000 0.749 194 L CB -0.599 41.437 42.059 -0.039 0.000 0.893 194 L HN 0.309 nan 8.230 nan 0.000 0.432 195 S N -0.765 114.890 115.700 -0.076 0.000 2.355 195 S HA -0.147 4.323 4.470 -0.001 0.000 0.222 195 S C 1.843 176.377 174.600 -0.110 0.000 1.031 195 S CA 0.943 59.085 58.200 -0.096 0.000 0.993 195 S CB -0.172 62.964 63.200 -0.106 0.000 0.859 195 S HN 0.392 nan 8.310 nan 0.000 0.453 196 E N 0.994 121.139 120.200 -0.092 0.000 2.118 196 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 196 E C 1.758 178.337 176.600 -0.035 0.000 0.992 196 E CA 1.251 57.614 56.400 -0.062 0.000 0.804 196 E CB -0.358 29.343 29.700 0.002 0.000 0.741 196 E HN 0.507 nan 8.360 nan 0.000 0.458 197 D N 0.334 120.713 120.400 -0.034 0.000 2.097 197 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 197 D C 1.914 178.196 176.300 -0.030 0.000 0.984 197 D CA 1.599 55.586 54.000 -0.022 0.000 0.826 197 D CB -0.024 40.764 40.800 -0.021 0.000 0.973 197 D HN 0.115 nan 8.370 nan 0.000 0.460 198 A N 0.118 122.909 122.820 -0.048 0.000 1.933 198 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 198 A C 2.396 179.946 177.584 -0.057 0.000 1.175 198 A CA 1.170 53.175 52.037 -0.054 0.000 0.628 198 A CB -0.825 18.132 19.000 -0.071 0.000 0.814 198 A HN 0.394 nan 8.150 nan 0.000 0.444 199 I N -0.331 120.195 120.570 -0.074 0.000 2.226 199 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 199 I C 2.968 179.074 176.117 -0.019 0.000 1.100 199 I CA 1.018 62.275 61.300 -0.072 0.000 1.374 199 I CB -0.320 37.589 38.000 -0.152 0.000 1.057 199 I HN 0.372 nan 8.210 nan 0.000 0.413 200 A N 0.791 123.610 122.820 -0.002 0.000 1.877 200 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 200 A C 2.470 180.055 177.584 0.002 0.000 1.186 200 A CA 2.569 54.615 52.037 0.015 0.000 0.620 200 A CB -1.256 17.756 19.000 0.020 0.000 0.822 200 A HN 0.513 nan 8.150 nan 0.000 0.443 201 T N -2.442 112.107 114.554 -0.008 0.000 2.904 201 T HA 0.144 4.494 4.350 -0.001 0.000 0.267 201 T C 1.885 176.576 174.700 -0.014 0.000 1.059 201 T CA 1.508 63.602 62.100 -0.010 0.000 1.137 201 T CB -0.516 68.344 68.868 -0.013 0.000 0.879 201 T HN 0.594 nan 8.240 nan 0.000 0.467 202 A N 2.250 125.057 122.820 -0.022 0.000 2.024 202 A HA -0.067 4.253 4.320 -0.001 0.000 0.220 202 A C 2.678 180.252 177.584 -0.016 0.000 1.164 202 A CA 2.258 54.280 52.037 -0.026 0.000 0.643 202 A CB -1.606 17.370 19.000 -0.039 0.000 0.806 202 A HN 0.791 nan 8.150 nan 0.000 0.451 203 T N -2.423 112.126 114.554 -0.008 0.000 3.077 203 T HA -0.067 4.283 4.350 -0.001 0.000 0.269 203 T C 1.291 175.989 174.700 -0.002 0.000 1.146 203 T CA 1.474 63.573 62.100 -0.002 0.000 1.091 203 T CB -0.262 68.609 68.868 0.005 0.000 0.892 203 T HN 0.676 nan 8.240 nan 0.000 0.533 204 E N 0.812 121.010 120.200 -0.004 0.000 2.216 204 E HA 0.208 4.558 4.350 -0.001 0.000 0.192 204 E C 1.104 177.703 176.600 -0.002 0.000 0.973 204 E CA 0.644 57.043 56.400 -0.002 0.000 0.851 204 E CB 0.221 29.921 29.700 -0.001 0.000 0.804 204 E HN 0.694 nan 8.360 nan 0.000 0.477 205 K N 2.103 122.500 120.400 -0.005 0.000 2.267 205 K HA 0.460 4.780 4.320 -0.001 0.000 0.246 205 K C -2.897 173.700 176.600 -0.006 0.000 0.954 205 K CA -2.102 54.182 56.287 -0.004 0.000 0.824 205 K CB 0.322 32.819 32.500 -0.004 0.000 1.167 205 K HN -0.221 nan 8.250 nan 0.000 0.431 206 P HA 0.153 nan 4.420 nan 0.000 0.270 206 P C -0.242 177.053 177.300 -0.009 0.000 1.223 206 P CA -0.708 62.390 63.100 -0.003 0.000 0.785 206 P CB 0.343 32.044 31.700 0.002 0.000 0.923 207 L N 1.794 123.010 121.223 -0.011 0.000 2.513 207 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 207 L C 0.717 177.578 176.870 -0.014 0.000 1.187 207 L CA 0.719 55.547 54.840 -0.020 0.000 0.895 207 L CB -0.587 41.460 42.059 -0.021 0.000 1.147 207 L HN 0.478 nan 8.230 nan 0.000 0.483 208 G N 4.011 112.798 108.800 -0.022 0.000 2.557 208 G HA2 0.412 4.372 3.960 -0.001 0.000 0.292 208 G HA3 0.412 4.372 3.960 -0.001 0.000 0.292 208 G C -0.960 173.929 174.900 -0.018 0.000 1.237 208 G CA -0.595 44.497 45.100 -0.013 0.000 0.978 208 G HN 0.718 nan 8.290 nan 0.000 0.498 209 E N -0.747 119.450 120.200 -0.004 0.000 2.187 209 E HA 0.281 4.631 4.350 -0.001 0.000 0.268 209 E C -0.922 175.663 176.600 -0.024 0.000 0.896 209 E CA -0.800 55.598 56.400 -0.003 0.000 0.766 209 E CB 2.501 32.226 29.700 0.042 0.000 1.142 209 E HN 0.253 nan 8.360 nan 0.000 0.408 210 L N 3.950 125.111 121.223 -0.102 0.000 2.455 210 L HA 0.040 4.380 4.340 -0.001 0.000 0.272 210 L C -0.361 176.506 176.870 -0.005 0.000 1.174 210 L CA 0.428 55.130 54.840 -0.229 0.000 0.869 210 L CB -0.238 41.514 42.059 -0.512 0.000 1.130 210 L HN 0.717 nan 8.230 nan 0.000 0.474 211 W N 4.107 125.442 121.300 0.058 0.000 4.435 211 W HA -0.273 4.387 4.660 -0.000 0.000 0.351 211 W C 0.388 176.938 176.519 0.051 0.000 1.319 211 W CA 0.899 58.281 57.345 0.062 0.000 0.791 211 W CB -1.886 27.604 29.460 0.049 0.000 2.419 211 W HN 0.726 nan 8.180 nan 0.000 1.406 212 K N 0.000 120.534 120.400 0.223 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.377 56.287 0.150 0.000 0.838 212 K CB 0.000 32.577 32.500 0.128 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543