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 3nq2_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLATAND DDTDEKVIAL CHQAKTPVGT TDAIFIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAEGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE VGGVRTAEDA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKALXXG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.303 176.300 0.006 0.000 2.045 4 D CA 0.000 54.004 54.000 0.006 0.000 0.868 4 D CB 0.000 40.804 40.800 0.006 0.000 0.688 5 L N 0.939 122.164 121.223 0.003 0.000 2.131 5 L HA 0.082 4.431 4.340 0.016 0.000 0.210 5 L C 3.136 180.003 176.870 -0.005 0.000 1.092 5 L CA 3.251 58.090 54.840 -0.001 0.000 0.759 5 L CB -0.196 41.861 42.059 -0.003 0.000 0.903 5 L HN 0.740 nan 8.230 nan 0.000 0.435 6 K N -0.741 119.657 120.400 -0.003 0.000 2.025 6 K HA 0.023 4.352 4.320 0.016 0.000 0.207 6 K C 2.168 178.767 176.600 -0.001 0.000 1.049 6 K CA 1.394 57.678 56.287 -0.004 0.000 0.933 6 K CB -1.471 31.027 32.500 -0.003 0.000 0.714 6 K HN 0.502 nan 8.250 nan 0.000 0.438 7 A N 1.681 124.503 122.820 0.003 0.000 1.902 7 A HA -0.114 4.215 4.320 0.016 0.000 0.217 7 A C 2.627 180.217 177.584 0.010 0.000 1.181 7 A CA 2.585 54.627 52.037 0.008 0.000 0.623 7 A CB -0.707 18.299 19.000 0.010 0.000 0.818 7 A HN 0.837 nan 8.150 nan 0.000 0.443 8 S N -0.662 115.044 115.700 0.010 0.000 2.428 8 S HA -0.076 4.403 4.470 0.016 0.000 0.230 8 S C 1.965 176.567 174.600 0.002 0.000 1.014 8 S CA 1.408 59.618 58.200 0.016 0.000 0.957 8 S CB -0.507 62.708 63.200 0.024 0.000 0.784 8 S HN 0.416 nan 8.310 nan 0.000 0.499 9 S N 1.986 117.677 115.700 -0.015 0.000 2.368 9 S HA 0.060 4.540 4.470 0.016 0.000 0.224 9 S C 1.720 176.304 174.600 -0.025 0.000 1.029 9 S CA 1.152 59.330 58.200 -0.038 0.000 0.988 9 S CB -0.599 62.578 63.200 -0.039 0.000 0.838 9 S HN 0.459 nan 8.310 nan 0.000 0.462 10 L N 2.139 123.357 121.223 -0.007 0.000 2.056 10 L HA 0.041 4.391 4.340 0.016 0.000 0.207 10 L C 2.334 179.215 176.870 0.018 0.000 1.078 10 L CA 1.637 56.479 54.840 0.003 0.000 0.749 10 L CB -0.505 41.558 42.059 0.006 0.000 0.901 10 L HN 0.126 nan 8.230 nan 0.000 0.433 11 R N -0.529 119.986 120.500 0.025 0.000 2.083 11 R HA -0.214 4.135 4.340 0.016 0.000 0.237 11 R C 2.156 178.506 176.300 0.082 0.000 1.137 11 R CA 1.640 57.767 56.100 0.045 0.000 0.951 11 R CB -0.477 29.848 30.300 0.042 0.000 0.851 11 R HN 0.535 nan 8.270 nan 0.000 0.434 12 A N 1.311 124.176 122.820 0.075 0.000 1.883 12 A HA -0.195 4.135 4.320 0.016 0.000 0.217 12 A C 2.206 179.833 177.584 0.071 0.000 1.186 12 A CA 1.493 53.588 52.037 0.097 0.000 0.624 12 A CB -0.736 18.160 19.000 -0.173 0.000 0.822 12 A HN 0.482 nan 8.150 nan 0.000 0.444 13 L N -0.922 120.305 121.223 0.007 0.000 2.042 13 L HA -0.194 4.155 4.340 0.016 0.000 0.210 13 L C 2.000 178.900 176.870 0.050 0.000 1.076 13 L CA 1.869 56.715 54.840 0.009 0.000 0.749 13 L CB -0.191 41.865 42.059 -0.004 0.000 0.893 13 L HN 0.173 nan 8.230 nan 0.000 0.432 14 K N -0.150 120.286 120.400 0.061 0.000 2.432 14 K HA 0.049 4.379 4.320 0.016 0.000 0.196 14 K C 1.773 178.426 176.600 0.088 0.000 1.038 14 K CA 0.742 57.068 56.287 0.065 0.000 0.986 14 K CB 0.058 32.588 32.500 0.051 0.000 0.782 14 K HN 0.435 nan 8.250 nan 0.000 0.485 15 L N 0.046 121.345 121.223 0.127 0.000 2.567 15 L HA 0.193 4.542 4.340 0.016 0.000 0.225 15 L C 0.975 177.914 176.870 0.115 0.000 1.119 15 L CA -0.173 54.746 54.840 0.133 0.000 0.871 15 L CB -0.069 42.110 42.059 0.201 0.000 1.036 15 L HN 0.062 nan 8.230 nan 0.000 0.459 16 M N 0.015 119.700 119.600 0.141 0.000 2.245 16 M HA 0.028 4.517 4.480 0.016 0.000 0.344 16 M C -0.161 176.233 176.300 0.157 0.000 1.170 16 M CA 0.552 55.923 55.300 0.118 0.000 1.135 16 M CB 0.310 32.956 32.600 0.077 0.000 1.574 16 M HN 0.120 nan 8.290 nan 0.000 0.452 17 H N 3.507 122.507 119.070 -0.118 0.000 2.724 17 H HA 0.253 4.820 4.556 0.017 0.000 0.278 17 H C -0.797 174.493 175.328 -0.063 0.000 1.159 17 H CA -0.942 55.015 56.048 -0.152 0.000 1.254 17 H CB 0.666 30.206 29.762 -0.371 0.000 1.412 17 H HN 0.413 nan 8.280 nan 0.000 0.488 18 L N 3.350 124.626 121.223 0.088 0.000 2.410 18 L HA 0.343 4.693 4.340 0.016 0.000 0.273 18 L C -0.183 176.726 176.870 0.065 0.000 1.152 18 L CA 0.187 55.059 54.840 0.052 0.000 0.855 18 L CB 0.175 42.251 42.059 0.027 0.000 1.129 18 L HN 0.632 nan 8.230 nan 0.000 0.463 19 A N 3.208 126.061 122.820 0.056 0.000 2.423 19 A HA 0.759 5.088 4.320 0.016 0.000 0.304 19 A C -0.238 177.349 177.584 0.005 0.000 1.104 19 A CA -0.599 51.471 52.037 0.054 0.000 0.757 19 A CB 0.997 20.086 19.000 0.149 0.000 1.313 19 A HN 0.657 nan 8.150 nan 0.000 0.423 20 T N 1.317 115.853 114.554 -0.029 0.000 2.913 20 T HA 0.415 4.774 4.350 0.016 0.000 0.297 20 T C 1.506 176.202 174.700 -0.007 0.000 1.029 20 T CA 0.405 62.486 62.100 -0.032 0.000 1.104 20 T CB 1.383 70.213 68.868 -0.062 0.000 0.964 20 T HN 0.994 nan 8.240 nan 0.000 0.532 21 A N 3.153 125.971 122.820 -0.003 0.000 2.016 21 A HA 0.042 4.372 4.320 0.016 0.000 0.217 21 A C 1.144 178.739 177.584 0.020 0.000 1.162 21 A CA 0.388 52.431 52.037 0.009 0.000 0.662 21 A CB -0.411 18.590 19.000 0.002 0.000 0.812 21 A HN 0.861 nan 8.150 nan 0.000 0.450 22 N N -0.021 118.688 118.700 0.015 0.000 2.478 22 N HA 0.323 5.072 4.740 0.016 0.000 0.275 22 N C -0.866 174.667 175.510 0.038 0.000 1.221 22 N CA -0.912 52.154 53.050 0.028 0.000 0.979 22 N CB -0.199 38.300 38.487 0.021 0.000 1.202 22 N HN 0.034 nan 8.380 nan 0.000 0.564 23 D N -0.924 119.517 120.400 0.068 0.000 2.487 23 D HA -0.030 4.620 4.640 0.016 0.000 0.243 23 D C -0.886 175.462 176.300 0.080 0.000 1.154 23 D CA 0.343 54.413 54.000 0.117 0.000 0.876 23 D CB 0.118 41.012 40.800 0.158 0.000 1.161 23 D HN 0.350 nan 8.370 nan 0.000 0.478 24 D N 2.709 123.147 120.400 0.062 0.000 2.522 24 D HA 0.050 4.699 4.640 0.016 0.000 0.218 24 D C -0.263 176.046 176.300 0.015 0.000 1.149 24 D CA -0.390 53.576 54.000 -0.057 0.000 0.981 24 D CB 0.114 40.798 40.800 -0.194 0.000 1.041 24 D HN 0.437 nan 8.370 nan 0.000 0.518 25 D N 0.601 121.003 120.400 0.003 0.000 2.440 25 D HA 0.023 4.672 4.640 0.016 0.000 0.216 25 D C 0.203 176.503 176.300 -0.001 0.000 1.150 25 D CA -0.267 53.790 54.000 0.096 0.000 0.832 25 D CB 0.050 40.924 40.800 0.123 0.000 0.992 25 D HN 0.221 nan 8.370 nan 0.000 0.502 26 T N -3.956 110.419 114.554 -0.299 0.000 2.896 26 T HA 0.310 4.670 4.350 0.016 0.000 0.297 26 T C 0.333 174.740 174.700 -0.489 0.000 1.108 26 T CA -0.671 61.289 62.100 -0.234 0.000 1.004 26 T CB 2.176 70.999 68.868 -0.076 0.000 1.159 26 T HN -0.351 nan 8.240 nan 0.000 0.499 27 D N 0.990 121.295 120.400 -0.159 0.000 2.116 27 D HA -0.058 4.592 4.640 0.016 0.000 0.193 27 D C 2.412 178.621 176.300 -0.151 0.000 0.998 27 D CA 2.238 56.176 54.000 -0.103 0.000 0.836 27 D CB -0.536 40.299 40.800 0.058 0.000 0.951 27 D HN 0.916 nan 8.370 nan 0.000 0.449 28 E N 1.456 121.593 120.200 -0.106 0.000 2.150 28 E HA -0.170 4.190 4.350 0.016 0.000 0.193 28 E C 1.929 178.454 176.600 -0.124 0.000 0.985 28 E CA 1.150 57.497 56.400 -0.089 0.000 0.814 28 E CB -0.620 29.054 29.700 -0.043 0.000 0.752 28 E HN 0.330 nan 8.360 nan 0.000 0.466 29 K N -0.005 120.297 120.400 -0.163 0.000 2.032 29 K HA -0.084 4.245 4.320 0.016 0.000 0.209 29 K C 2.337 178.806 176.600 -0.217 0.000 1.048 29 K CA 1.428 57.611 56.287 -0.172 0.000 0.927 29 K CB -0.315 32.079 32.500 -0.175 0.000 0.712 29 K HN 0.288 nan 8.250 nan 0.000 0.441 30 V N 1.854 121.578 119.914 -0.317 0.000 2.307 30 V HA -0.237 3.892 4.120 0.016 0.000 0.245 30 V C 2.215 178.167 176.094 -0.236 0.000 1.045 30 V CA 1.594 63.711 62.300 -0.304 0.000 1.024 30 V CB -0.421 31.164 31.823 -0.396 0.000 0.651 30 V HN 0.263 nan 8.190 nan 0.000 0.449 31 I N 0.724 121.158 120.570 -0.227 0.000 2.163 31 I HA -0.290 3.889 4.170 0.016 0.000 0.243 31 I C 2.678 178.544 176.117 -0.419 0.000 1.085 31 I CA 1.743 62.863 61.300 -0.300 0.000 1.347 31 I CB -0.649 37.233 38.000 -0.196 0.000 1.044 31 I HN 0.296 nan 8.210 nan 0.000 0.408 32 A N 0.467 123.161 122.820 -0.210 0.000 1.972 32 A HA -0.203 4.126 4.320 0.016 0.000 0.219 32 A C 2.256 179.782 177.584 -0.096 0.000 1.169 32 A CA 1.491 53.472 52.037 -0.094 0.000 0.635 32 A CB -0.725 18.254 19.000 -0.035 0.000 0.810 32 A HN 0.400 nan 8.150 nan 0.000 0.446 33 L N -0.259 120.885 121.223 -0.131 0.000 2.017 33 L HA -0.169 4.180 4.340 0.016 0.000 0.208 33 L C 2.509 179.323 176.870 -0.094 0.000 1.073 33 L CA 2.213 56.993 54.840 -0.099 0.000 0.745 33 L CB -0.845 41.145 42.059 -0.116 0.000 0.894 33 L HN 0.464 nan 8.230 nan 0.000 0.432 34 C N -0.336 118.865 119.300 -0.164 0.000 2.398 34 C HA -0.224 4.246 4.460 0.016 0.000 0.276 34 C C 2.669 177.626 174.990 -0.055 0.000 1.222 34 C CA 0.993 59.925 59.018 -0.144 0.000 1.746 34 C CB -1.537 26.069 27.740 -0.223 0.000 2.039 34 C HN 0.634 nan 8.230 nan 0.000 0.470 35 H N 0.033 119.091 119.070 -0.020 0.000 2.387 35 H HA -0.141 4.424 4.556 0.015 0.000 0.299 35 H C 2.225 177.544 175.328 -0.014 0.000 1.090 35 H CA 1.684 57.723 56.048 -0.015 0.000 1.332 35 H CB -0.882 28.870 29.762 -0.017 0.000 1.386 35 H HN 0.637 nan 8.280 nan 0.000 0.516 36 Q N 0.582 120.437 119.800 0.092 0.000 2.226 36 Q HA -0.062 4.287 4.340 0.016 0.000 0.204 36 Q C 2.033 178.051 176.000 0.030 0.000 0.975 36 Q CA 1.044 56.873 55.803 0.044 0.000 0.866 36 Q CB 0.036 28.784 28.738 0.016 0.000 0.915 36 Q HN 0.419 nan 8.270 nan 0.000 0.440 37 A N 0.569 123.406 122.820 0.029 0.000 2.119 37 A HA -0.021 4.309 4.320 0.016 0.000 0.216 37 A C 0.997 178.600 177.584 0.032 0.000 1.152 37 A CA 0.273 52.325 52.037 0.025 0.000 0.708 37 A CB 0.005 19.017 19.000 0.019 0.000 0.805 37 A HN 0.143 nan 8.150 nan 0.000 0.460 38 K N 1.816 122.242 120.400 0.042 0.000 2.266 38 K HA 0.280 4.609 4.320 0.016 0.000 0.274 38 K C -0.213 176.403 176.600 0.026 0.000 1.090 38 K CA 0.031 56.340 56.287 0.037 0.000 0.925 38 K CB 0.310 32.839 32.500 0.048 0.000 1.225 38 K HN 0.359 nan 8.250 nan 0.000 0.458 39 T N 0.781 115.346 114.554 0.018 0.000 2.936 39 T HA 0.384 4.743 4.350 0.016 0.000 0.282 39 T C -1.756 172.947 174.700 0.006 0.000 1.003 39 T CA -1.865 60.241 62.100 0.010 0.000 1.005 39 T CB 1.332 70.203 68.868 0.005 0.000 1.097 39 T HN 0.270 nan 8.240 nan 0.000 0.532 40 P HA -0.005 nan 4.420 nan 0.000 0.221 40 P C 1.271 178.572 177.300 0.002 0.000 1.145 40 P CA 0.737 63.837 63.100 0.000 0.000 0.795 40 P CB -0.131 31.567 31.700 -0.003 0.000 0.775 41 V N -6.098 113.818 119.914 0.003 0.000 3.578 41 V HA 0.649 4.778 4.120 0.016 0.000 0.290 41 V C 0.692 176.790 176.094 0.008 0.000 1.376 41 V CA 0.449 62.751 62.300 0.004 0.000 1.083 41 V CB -0.112 31.711 31.823 0.001 0.000 0.911 41 V HN 0.182 nan 8.190 nan 0.000 0.433 42 G N 0.335 109.141 108.800 0.010 0.000 2.356 42 G HA2 0.392 4.361 3.960 0.016 0.000 0.300 42 G HA3 0.392 4.361 3.960 0.016 0.000 0.300 42 G C -0.544 174.367 174.900 0.019 0.000 1.331 42 G CA -0.061 45.048 45.100 0.015 0.000 0.905 42 G HN 0.875 nan 8.290 nan 0.000 0.587 43 T N -1.698 112.871 114.554 0.025 0.000 2.929 43 T HA 0.730 5.090 4.350 0.016 0.000 0.284 43 T C 0.944 175.666 174.700 0.036 0.000 1.014 43 T CA 0.517 62.635 62.100 0.030 0.000 1.051 43 T CB 1.355 70.242 68.868 0.032 0.000 1.028 43 T HN 1.790 nan 8.240 nan 0.000 0.485 44 T N -0.470 114.108 114.554 0.039 0.000 2.802 44 T HA 0.141 4.501 4.350 0.016 0.000 0.305 44 T C 0.845 175.584 174.700 0.066 0.000 1.053 44 T CA -0.035 62.097 62.100 0.053 0.000 1.058 44 T CB 0.489 69.387 68.868 0.051 0.000 0.988 44 T HN 0.718 nan 8.240 nan 0.000 0.539 45 D N 0.919 121.375 120.400 0.093 0.000 2.144 45 D HA 0.150 4.799 4.640 0.016 0.000 0.200 45 D C 0.644 176.999 176.300 0.093 0.000 0.978 45 D CA 1.455 55.519 54.000 0.106 0.000 0.833 45 D CB -0.050 40.837 40.800 0.145 0.000 0.961 45 D HN 0.953 nan 8.370 nan 0.000 0.470 46 A N -1.042 121.822 122.820 0.073 0.000 2.588 46 A HA 0.617 4.946 4.320 0.016 0.000 0.290 46 A C -1.061 176.533 177.584 0.016 0.000 1.136 46 A CA -0.805 51.235 52.037 0.006 0.000 0.681 46 A CB 0.740 19.637 19.000 -0.172 0.000 1.282 46 A HN 0.236 nan 8.150 nan 0.000 0.421 47 I N -2.630 117.957 120.570 0.030 0.000 2.863 47 I HA 0.861 5.040 4.170 0.016 0.000 0.311 47 I C -0.964 175.227 176.117 0.123 0.000 1.026 47 I CA -0.897 60.431 61.300 0.047 0.000 1.077 47 I CB 2.033 40.034 38.000 0.001 0.000 1.262 47 I HN 0.635 nan 8.210 nan 0.000 0.461 48 F N 6.012 125.920 119.950 -0.070 0.000 2.499 48 F HA 0.752 5.289 4.527 0.017 0.000 0.333 48 F C -0.817 174.881 175.800 -0.170 0.000 1.138 48 F CA -0.672 57.277 58.000 -0.085 0.000 0.945 48 F CB 1.200 40.150 39.000 -0.084 0.000 1.181 48 F HN 0.566 nan 8.300 nan 0.000 0.435 49 I N 1.528 121.717 120.570 -0.635 0.000 3.095 49 I HA 0.513 4.692 4.170 0.016 0.000 0.310 49 I C -1.572 174.155 176.117 -0.651 0.000 1.196 49 I CA -1.256 59.693 61.300 -0.586 0.000 0.985 49 I CB 1.772 39.633 38.000 -0.231 0.000 1.250 49 I HN 0.359 nan 8.210 nan 0.000 0.446 50 Y N 2.281 122.420 120.300 -0.268 0.000 2.480 50 Y HA 0.220 4.780 4.550 0.016 0.000 0.338 50 Y C -1.648 174.111 175.900 -0.234 0.000 1.220 50 Y CA -1.154 56.820 58.100 -0.209 0.000 1.430 50 Y CB -0.139 38.303 38.460 -0.029 0.000 1.311 50 Y HN 0.429 nan 8.280 nan 0.000 0.575 51 P HA -0.228 nan 4.420 nan 0.000 0.216 51 P C 1.240 177.965 177.300 -0.959 0.000 1.153 51 P CA 2.256 65.143 63.100 -0.356 0.000 0.858 51 P CB 0.088 31.718 31.700 -0.117 0.000 0.789 52 R N -1.220 118.716 120.500 -0.940 0.000 2.193 52 R HA -0.061 4.289 4.340 0.016 0.000 0.229 52 R C 1.198 176.961 176.300 -0.894 0.000 1.110 52 R CA 1.391 56.799 56.100 -1.153 0.000 0.988 52 R CB -1.318 28.500 30.300 -0.804 0.000 0.871 52 R HN 0.164 nan 8.270 nan 0.000 0.458 53 F N 0.948 120.692 119.950 -0.343 0.000 2.765 53 F HA 0.292 4.829 4.527 0.016 0.000 0.302 53 F C 1.751 177.430 175.800 -0.201 0.000 1.111 53 F CA -0.475 57.398 58.000 -0.211 0.000 1.359 53 F CB -0.055 38.859 39.000 -0.144 0.000 1.097 53 F HN -0.114 nan 8.300 nan 0.000 0.577 54 I N 0.896 121.375 120.570 -0.151 0.000 2.179 54 I HA -0.197 3.982 4.170 0.016 0.000 0.242 54 I C -0.367 175.733 176.117 -0.028 0.000 1.088 54 I CA 1.273 62.520 61.300 -0.087 0.000 1.357 54 I CB -1.546 36.395 38.000 -0.099 0.000 1.051 54 I HN 0.014 nan 8.210 nan 0.000 0.409 55 P HA -0.167 nan 4.420 nan 0.000 0.216 55 P C 1.846 179.157 177.300 0.018 0.000 1.153 55 P CA 1.273 64.387 63.100 0.023 0.000 0.848 55 P CB 0.051 31.784 31.700 0.055 0.000 0.787 56 I N -0.164 120.423 120.570 0.027 0.000 2.226 56 I HA -0.183 3.997 4.170 0.016 0.000 0.245 56 I C 2.111 178.233 176.117 0.009 0.000 1.100 56 I CA 1.177 62.498 61.300 0.034 0.000 1.374 56 I CB -1.182 36.862 38.000 0.072 0.000 1.057 56 I HN -0.166 nan 8.210 nan 0.000 0.413 57 A N 0.080 122.903 122.820 0.005 0.000 1.877 57 A HA -0.269 4.061 4.320 0.016 0.000 0.216 57 A C 2.457 180.027 177.584 -0.024 0.000 1.186 57 A CA 2.008 54.028 52.037 -0.029 0.000 0.620 57 A CB -0.672 18.308 19.000 -0.033 0.000 0.822 57 A HN 0.389 nan 8.150 nan 0.000 0.443 58 R N 0.284 120.777 120.500 -0.013 0.000 2.083 58 R HA -0.155 4.194 4.340 0.016 0.000 0.237 58 R C 2.194 178.492 176.300 -0.002 0.000 1.137 58 R CA 2.305 58.401 56.100 -0.008 0.000 0.951 58 R CB -0.459 29.838 30.300 -0.005 0.000 0.851 58 R HN 0.584 nan 8.270 nan 0.000 0.434 59 K N -1.049 119.353 120.400 0.002 0.000 2.057 59 K HA -0.107 4.223 4.320 0.016 0.000 0.207 59 K C 1.650 178.256 176.600 0.009 0.000 1.049 59 K CA 1.942 58.233 56.287 0.008 0.000 0.931 59 K CB -0.146 32.361 32.500 0.012 0.000 0.714 59 K HN 0.231 nan 8.250 nan 0.000 0.440 60 T N 1.869 116.421 114.554 -0.004 0.000 2.708 60 T HA -0.117 4.243 4.350 0.016 0.000 0.266 60 T C 1.818 176.524 174.700 0.009 0.000 1.037 60 T CA 1.448 63.542 62.100 -0.010 0.000 1.146 60 T CB -0.171 68.647 68.868 -0.084 0.000 0.865 60 T HN 0.153 nan 8.240 nan 0.000 0.435 61 L N 0.714 121.935 121.223 -0.004 0.000 2.046 61 L HA -0.095 4.255 4.340 0.016 0.000 0.208 61 L C 2.715 179.599 176.870 0.023 0.000 1.077 61 L CA 1.389 56.236 54.840 0.012 0.000 0.747 61 L CB -0.501 41.559 42.059 0.002 0.000 0.896 61 L HN 0.206 nan 8.230 nan 0.000 0.432 62 K N 0.618 121.028 120.400 0.017 0.000 2.032 62 K HA -0.218 4.111 4.320 0.016 0.000 0.209 62 K C 1.917 178.532 176.600 0.024 0.000 1.048 62 K CA 1.740 58.038 56.287 0.017 0.000 0.927 62 K CB -0.030 32.477 32.500 0.012 0.000 0.712 62 K HN 0.331 nan 8.250 nan 0.000 0.441 63 E N 0.213 120.431 120.200 0.031 0.000 2.268 63 E HA -0.203 4.156 4.350 0.016 0.000 0.195 63 E C 1.699 178.326 176.600 0.045 0.000 0.995 63 E CA 1.115 57.537 56.400 0.036 0.000 0.836 63 E CB 0.087 29.812 29.700 0.041 0.000 0.763 63 E HN 0.552 nan 8.360 nan 0.000 0.491 64 Q N -0.364 119.473 119.800 0.062 0.000 2.320 64 Q HA 0.125 4.474 4.340 0.016 0.000 0.201 64 Q C 0.916 176.939 176.000 0.038 0.000 0.910 64 Q CA 0.530 56.370 55.803 0.062 0.000 0.946 64 Q CB 0.503 29.313 28.738 0.120 0.000 1.062 64 Q HN 0.137 nan 8.270 nan 0.000 0.503 65 G N 1.326 110.143 108.800 0.030 0.000 2.147 65 G HA2 -0.287 3.682 3.960 0.016 0.000 0.244 65 G HA3 -0.287 3.682 3.960 0.016 0.000 0.244 65 G C 0.270 175.183 174.900 0.023 0.000 1.005 65 G CA 0.568 45.681 45.100 0.021 0.000 0.713 65 G HN 0.629 nan 8.290 nan 0.000 0.515 66 T N -2.306 112.265 114.554 0.027 0.000 3.514 66 T HA 0.633 4.993 4.350 0.016 0.000 0.259 66 T C -1.091 173.622 174.700 0.022 0.000 1.466 66 T CA -0.611 61.504 62.100 0.026 0.000 1.562 66 T CB 2.003 70.890 68.868 0.032 0.000 0.924 66 T HN 0.099 nan 8.240 nan 0.000 0.678 67 P HA -0.046 nan 4.420 nan 0.000 0.233 67 P C 1.245 178.553 177.300 0.013 0.000 1.167 67 P CA 0.717 63.824 63.100 0.013 0.000 0.770 67 P CB 0.323 32.029 31.700 0.010 0.000 0.837 68 E N 0.473 120.684 120.200 0.018 0.000 2.481 68 E HA -0.022 4.337 4.350 0.016 0.000 0.195 68 E C 0.736 177.354 176.600 0.029 0.000 1.047 68 E CA -0.118 56.295 56.400 0.022 0.000 0.867 68 E CB -0.843 28.871 29.700 0.024 0.000 0.858 68 E HN 0.319 nan 8.360 nan 0.000 0.513 69 I N 2.771 123.358 120.570 0.028 0.000 2.517 69 I HA 0.059 4.238 4.170 0.016 0.000 0.285 69 I C 0.788 176.923 176.117 0.029 0.000 1.106 69 I CA -0.114 61.206 61.300 0.033 0.000 1.402 69 I CB 0.339 38.356 38.000 0.028 0.000 1.399 69 I HN -0.189 nan 8.210 nan 0.000 0.535 70 R N 6.017 126.546 120.500 0.049 0.000 2.583 70 R HA 0.634 4.984 4.340 0.016 0.000 0.268 70 R C -0.644 175.680 176.300 0.041 0.000 1.101 70 R CA -0.477 55.648 56.100 0.042 0.000 1.180 70 R CB 0.914 31.274 30.300 0.100 0.000 1.128 70 R HN 0.515 nan 8.270 nan 0.000 0.568 71 I N 1.114 121.661 120.570 -0.038 0.000 2.410 71 I HA 0.252 4.431 4.170 0.016 0.000 0.286 71 I C -1.006 175.014 176.117 -0.161 0.000 1.009 71 I CA -0.453 60.825 61.300 -0.038 0.000 1.111 71 I CB 1.129 39.092 38.000 -0.061 0.000 1.262 71 I HN 0.339 nan 8.210 nan 0.000 0.443 72 W N 4.885 126.121 121.300 -0.107 0.000 2.438 72 W HA 0.637 5.309 4.660 0.020 0.000 0.324 72 W C 0.614 177.165 176.519 0.053 0.000 1.119 72 W CA -0.201 57.140 57.345 -0.006 0.000 1.221 72 W CB 1.671 31.114 29.460 -0.029 0.000 1.253 72 W HN 0.281 nan 8.180 nan 0.000 0.555 73 T N 0.909 115.580 114.554 0.195 0.000 2.831 73 T HA 0.696 5.055 4.350 0.016 0.000 0.287 73 T C -0.761 174.002 174.700 0.106 0.000 1.070 73 T CA -0.688 61.390 62.100 -0.036 0.000 1.010 73 T CB 0.931 69.731 68.868 -0.112 0.000 1.264 73 T HN 0.328 nan 8.240 nan 0.000 0.532 74 S N 0.656 116.275 115.700 -0.134 0.000 2.526 74 S HA 0.836 5.315 4.470 0.016 0.000 0.293 74 S C -0.498 174.137 174.600 0.058 0.000 1.092 74 S CA -0.635 57.525 58.200 -0.066 0.000 0.980 74 S CB 1.537 64.278 63.200 -0.764 0.000 1.048 74 S HN 1.056 nan 8.310 nan 0.000 0.483 75 T N -1.560 113.108 114.554 0.190 0.000 2.883 75 T HA 0.618 4.977 4.350 0.016 0.000 0.296 75 T C -0.092 174.770 174.700 0.271 0.000 1.117 75 T CA -0.758 61.464 62.100 0.202 0.000 1.006 75 T CB 0.977 69.927 68.868 0.137 0.000 1.191 75 T HN 0.735 nan 8.240 nan 0.000 0.508 76 N N -0.570 118.259 118.700 0.214 0.000 2.710 76 N HA -0.181 4.568 4.740 0.016 0.000 0.249 76 N C -1.052 174.611 175.510 0.256 0.000 1.059 76 N CA 0.626 53.793 53.050 0.194 0.000 0.720 76 N CB -1.484 37.092 38.487 0.147 0.000 0.983 76 N HN 0.675 nan 8.380 nan 0.000 0.544 77 F N 0.025 120.045 119.950 0.116 0.000 2.520 77 F HA 0.640 5.175 4.527 0.014 0.000 0.322 77 F C -1.621 174.206 175.800 0.045 0.000 1.103 77 F CA -1.832 56.239 58.000 0.118 0.000 0.926 77 F CB 1.646 40.755 39.000 0.182 0.000 1.154 77 F HN -0.097 nan 8.300 nan 0.000 0.453 78 P HA 0.066 nan 4.420 nan 0.000 0.257 78 P C 0.882 177.930 177.300 -0.421 0.000 1.241 78 P CA 0.696 63.158 63.100 -1.062 0.000 0.816 78 P CB 0.095 31.071 31.700 -1.206 0.000 1.150 79 H N 0.753 119.787 119.070 -0.060 0.000 2.457 79 H HA 0.082 4.647 4.556 0.015 0.000 0.294 79 H C 1.431 176.740 175.328 -0.031 0.000 1.064 79 H CA 1.298 57.338 56.048 -0.014 0.000 1.330 79 H CB -0.684 29.064 29.762 -0.023 0.000 1.395 79 H HN 0.214 nan 8.280 nan 0.000 0.541 80 G N 2.086 110.950 108.800 0.106 0.000 2.338 80 G HA2 -0.294 3.676 3.960 0.016 0.000 0.296 80 G HA3 -0.294 3.676 3.960 0.016 0.000 0.296 80 G C -0.057 174.795 174.900 -0.079 0.000 1.040 80 G CA 0.232 45.359 45.100 0.046 0.000 1.004 80 G HN 0.316 nan 8.290 nan 0.000 0.509 81 N N 0.479 119.167 118.700 -0.019 0.000 2.297 81 N HA 0.269 5.018 4.740 0.016 0.000 0.232 81 N C 1.035 176.508 175.510 -0.062 0.000 1.311 81 N CA 0.441 53.462 53.050 -0.047 0.000 0.897 81 N CB 0.409 38.892 38.487 -0.008 0.000 1.137 81 N HN 0.533 nan 8.380 nan 0.000 0.449 82 D N -1.771 118.590 120.400 -0.066 0.000 2.427 82 D HA -0.009 4.640 4.640 0.016 0.000 0.224 82 D C -0.564 175.707 176.300 -0.047 0.000 1.157 82 D CA -0.209 53.748 54.000 -0.073 0.000 0.828 82 D CB -0.314 40.440 40.800 -0.076 0.000 0.974 82 D HN 0.236 nan 8.370 nan 0.000 0.498 83 D N 1.083 121.465 120.400 -0.030 0.000 2.396 83 D HA 0.141 4.790 4.640 0.016 0.000 0.225 83 D C 1.361 177.653 176.300 -0.013 0.000 1.121 83 D CA -0.456 53.533 54.000 -0.018 0.000 0.853 83 D CB 0.755 41.549 40.800 -0.009 0.000 1.043 83 D HN 0.066 nan 8.370 nan 0.000 0.500 84 I N 2.411 122.970 120.570 -0.017 0.000 2.226 84 I HA -0.241 3.938 4.170 0.016 0.000 0.245 84 I C 1.591 177.706 176.117 -0.004 0.000 1.100 84 I CA 0.655 61.947 61.300 -0.014 0.000 1.374 84 I CB 0.031 38.022 38.000 -0.015 0.000 1.057 84 I HN 0.321 nan 8.210 nan 0.000 0.413 85 D N 1.281 121.680 120.400 -0.003 0.000 2.104 85 D HA -0.171 4.478 4.640 0.016 0.000 0.194 85 D C 2.260 178.562 176.300 0.004 0.000 0.994 85 D CA 1.482 55.481 54.000 -0.001 0.000 0.830 85 D CB -0.236 40.562 40.800 -0.002 0.000 0.959 85 D HN 0.360 nan 8.370 nan 0.000 0.452 86 I N 1.256 121.830 120.570 0.007 0.000 2.142 86 I HA -0.259 3.921 4.170 0.016 0.000 0.240 86 I C 2.575 178.709 176.117 0.027 0.000 1.078 86 I CA 1.106 62.416 61.300 0.017 0.000 1.343 86 I CB -0.290 37.722 38.000 0.020 0.000 1.046 86 I HN -0.078 nan 8.210 nan 0.000 0.405 87 A N 0.659 123.496 122.820 0.028 0.000 1.908 87 A HA -0.236 4.094 4.320 0.016 0.000 0.218 87 A C 2.248 179.853 177.584 0.035 0.000 1.181 87 A CA 1.701 53.763 52.037 0.041 0.000 0.627 87 A CB -0.810 18.209 19.000 0.031 0.000 0.818 87 A HN 0.394 nan 8.150 nan 0.000 0.445 88 L N -0.348 120.886 121.223 0.018 0.000 2.027 88 L HA 0.003 4.352 4.340 0.016 0.000 0.206 88 L C 2.685 179.560 176.870 0.008 0.000 1.074 88 L CA 2.201 57.047 54.840 0.010 0.000 0.745 88 L CB -1.004 41.055 42.059 0.001 0.000 0.898 88 L HN 0.336 nan 8.230 nan 0.000 0.433 89 A N -0.776 122.048 122.820 0.007 0.000 1.902 89 A HA -0.235 4.095 4.320 0.016 0.000 0.217 89 A C 2.164 179.753 177.584 0.009 0.000 1.181 89 A CA 1.841 53.879 52.037 0.001 0.000 0.623 89 A CB -0.665 18.334 19.000 -0.002 0.000 0.818 89 A HN 0.610 nan 8.150 nan 0.000 0.443 90 E N -0.878 119.340 120.200 0.030 0.000 2.077 90 E HA -0.141 4.219 4.350 0.016 0.000 0.193 90 E C 2.080 178.712 176.600 0.054 0.000 0.989 90 E CA 1.642 58.074 56.400 0.053 0.000 0.800 90 E CB -0.308 29.438 29.700 0.076 0.000 0.746 90 E HN 0.625 nan 8.360 nan 0.000 0.452 91 T N 0.722 115.302 114.554 0.043 0.000 2.746 91 T HA -0.121 4.238 4.350 0.016 0.000 0.267 91 T C 1.804 176.511 174.700 0.011 0.000 1.039 91 T CA 1.005 63.126 62.100 0.034 0.000 1.142 91 T CB -0.124 68.762 68.868 0.031 0.000 0.866 91 T HN 0.116 nan 8.240 nan 0.000 0.444 92 R N 0.864 121.362 120.500 -0.003 0.000 2.096 92 R HA 0.062 4.411 4.340 0.016 0.000 0.235 92 R C 2.805 179.077 176.300 -0.046 0.000 1.127 92 R CA 1.179 57.264 56.100 -0.026 0.000 0.968 92 R CB -0.412 29.870 30.300 -0.030 0.000 0.861 92 R HN 0.361 nan 8.270 nan 0.000 0.440 93 A N 1.298 124.093 122.820 -0.042 0.000 1.873 93 A HA -0.094 4.236 4.320 0.016 0.000 0.215 93 A C 2.388 179.968 177.584 -0.007 0.000 1.186 93 A CA 1.573 53.553 52.037 -0.096 0.000 0.616 93 A CB -0.673 18.289 19.000 -0.062 0.000 0.823 93 A HN 0.378 nan 8.150 nan 0.000 0.442 94 A N 0.143 123.028 122.820 0.108 0.000 1.892 94 A HA -0.167 4.162 4.320 0.016 0.000 0.218 94 A C 2.119 179.752 177.584 0.082 0.000 1.188 94 A CA 1.733 53.867 52.037 0.161 0.000 0.631 94 A CB -0.738 18.309 19.000 0.078 0.000 0.822 94 A HN 0.511 nan 8.150 nan 0.000 0.447 95 I N -0.183 120.392 120.570 0.009 0.000 2.163 95 I HA -0.325 3.854 4.170 0.016 0.000 0.243 95 I C 2.972 179.071 176.117 -0.029 0.000 1.085 95 I CA 1.250 62.534 61.300 -0.026 0.000 1.347 95 I CB -0.379 37.597 38.000 -0.040 0.000 1.044 95 I HN 0.360 nan 8.210 nan 0.000 0.408 96 A N -0.064 122.717 122.820 -0.064 0.000 1.940 96 A HA -0.245 4.084 4.320 0.016 0.000 0.219 96 A C 2.153 179.681 177.584 -0.094 0.000 1.176 96 A CA 1.584 53.552 52.037 -0.114 0.000 0.631 96 A CB -1.010 17.871 19.000 -0.197 0.000 0.814 96 A HN 0.430 nan 8.150 nan 0.000 0.446 97 Y N -0.906 119.360 120.300 -0.056 0.000 2.352 97 Y HA 0.166 4.726 4.550 0.016 0.000 0.292 97 Y C 2.013 177.878 175.900 -0.059 0.000 1.136 97 Y CA 0.909 58.973 58.100 -0.059 0.000 1.227 97 Y CB -0.145 38.276 38.460 -0.065 0.000 0.991 97 Y HN 0.504 nan 8.280 nan 0.000 0.545 98 G N -1.254 107.598 108.800 0.087 0.000 2.148 98 G HA2 -0.031 3.938 3.960 0.016 0.000 0.157 98 G HA3 -0.031 3.938 3.960 0.016 0.000 0.157 98 G C 0.181 175.061 174.900 -0.034 0.000 1.012 98 G CA -0.394 44.713 45.100 0.012 0.000 0.677 98 G HN 0.534 nan 8.290 nan 0.000 0.506 99 A N 0.131 122.925 122.820 -0.043 0.000 2.561 99 A HA 0.447 4.777 4.320 0.016 0.000 0.234 99 A C 1.258 178.713 177.584 -0.215 0.000 1.055 99 A CA 1.146 53.104 52.037 -0.133 0.000 0.756 99 A CB 0.303 19.223 19.000 -0.133 0.000 0.986 99 A HN 0.246 nan 8.150 nan 0.000 0.505 100 D N 1.151 121.352 120.400 -0.332 0.000 2.240 100 D HA 0.145 4.794 4.640 0.016 0.000 0.206 100 D C 0.911 176.782 176.300 -0.714 0.000 0.963 100 D CA 1.659 55.413 54.000 -0.411 0.000 0.863 100 D CB 0.272 40.864 40.800 -0.347 0.000 0.973 100 D HN 0.695 nan 8.370 nan 0.000 0.501 101 G N -0.099 107.995 108.800 -1.177 0.000 2.659 101 G HA2 0.499 4.468 3.960 0.016 0.000 0.296 101 G HA3 0.499 4.468 3.960 0.016 0.000 0.296 101 G C -1.397 173.072 174.900 -0.718 0.000 1.369 101 G CA -0.350 43.778 45.100 -1.621 0.000 0.937 101 G HN -0.074 nan 8.290 nan 0.000 0.485 102 V N 0.783 120.528 119.914 -0.282 0.000 2.444 102 V HA 0.683 4.812 4.120 0.016 0.000 0.294 102 V C 0.295 176.534 176.094 0.242 0.000 1.022 102 V CA -0.771 61.551 62.300 0.037 0.000 0.850 102 V CB 1.502 33.337 31.823 0.020 0.000 0.992 102 V HN 1.150 nan 8.190 nan 0.000 0.426 103 A N 4.834 127.857 122.820 0.339 0.000 2.294 103 A HA 0.663 4.993 4.320 0.016 0.000 0.316 103 A C -0.384 177.369 177.584 0.282 0.000 1.359 103 A CA -0.337 51.888 52.037 0.315 0.000 0.956 103 A CB 0.926 20.083 19.000 0.261 0.000 1.155 103 A HN 0.810 nan 8.150 nan 0.000 0.544 104 V N 4.681 124.742 119.914 0.245 0.000 2.509 104 V HA 0.354 4.483 4.120 0.016 0.000 0.284 104 V C 0.067 176.327 176.094 0.278 0.000 1.047 104 V CA -0.275 62.167 62.300 0.237 0.000 0.952 104 V CB 1.521 33.444 31.823 0.168 0.000 0.988 104 V HN 0.601 nan 8.190 nan 0.000 0.469 105 V N 8.161 128.258 119.914 0.305 0.000 2.470 105 V HA 0.169 4.298 4.120 0.016 0.000 0.276 105 V C 0.258 176.530 176.094 0.297 0.000 1.040 105 V CA -0.244 62.247 62.300 0.318 0.000 1.008 105 V CB 0.477 32.480 31.823 0.299 0.000 0.990 105 V HN 0.770 nan 8.190 nan 0.000 0.477 106 F N 8.843 128.912 119.950 0.198 0.000 2.629 106 F HA 0.173 4.711 4.527 0.017 0.000 0.369 106 F C -1.390 174.520 175.800 0.183 0.000 1.125 106 F CA -1.486 56.621 58.000 0.179 0.000 1.330 106 F CB 0.700 39.810 39.000 0.183 0.000 1.071 106 F HN 0.376 nan 8.300 nan 0.000 0.595 107 P HA -0.014 nan 4.420 nan 0.000 0.249 107 P C -0.461 176.853 177.300 0.023 0.000 1.737 107 P CA 0.228 63.212 63.100 -0.193 0.000 1.128 107 P CB -0.842 30.682 31.700 -0.294 0.000 1.942 108 Y N 1.622 122.088 120.300 0.278 0.000 2.337 108 Y HA 0.051 4.612 4.550 0.019 0.000 0.293 108 Y C 2.232 178.244 175.900 0.187 0.000 1.123 108 Y CA 0.363 58.669 58.100 0.343 0.000 1.201 108 Y CB -1.014 37.605 38.460 0.266 0.000 1.011 108 Y HN -0.061 nan 8.280 nan 0.000 0.545 109 R N 1.010 121.367 120.500 -0.238 0.000 2.096 109 R HA -0.100 4.249 4.340 0.016 0.000 0.235 109 R C 2.620 178.916 176.300 -0.008 0.000 1.127 109 R CA 1.188 57.231 56.100 -0.095 0.000 0.968 109 R CB -0.588 29.580 30.300 -0.220 0.000 0.861 109 R HN 0.534 nan 8.270 nan 0.000 0.440 110 A N 1.384 124.185 122.820 -0.031 0.000 1.883 110 A HA -0.197 4.132 4.320 0.016 0.000 0.217 110 A C 2.093 179.719 177.584 0.070 0.000 1.186 110 A CA 1.292 53.331 52.037 0.002 0.000 0.624 110 A CB -0.577 18.399 19.000 -0.039 0.000 0.822 110 A HN 0.257 nan 8.150 nan 0.000 0.444 111 L N -0.508 120.807 121.223 0.153 0.000 2.012 111 L HA -0.169 4.181 4.340 0.016 0.000 0.210 111 L C 2.520 179.483 176.870 0.155 0.000 1.073 111 L CA 2.391 57.360 54.840 0.215 0.000 0.748 111 L CB -0.531 41.764 42.059 0.394 0.000 0.891 111 L HN 0.467 nan 8.230 nan 0.000 0.431 112 M N -0.764 118.930 119.600 0.158 0.000 2.149 112 M HA -0.181 4.308 4.480 0.016 0.000 0.261 112 M C 1.992 178.341 176.300 0.080 0.000 1.064 112 M CA 1.824 57.196 55.300 0.120 0.000 1.102 112 M CB -0.575 32.108 32.600 0.138 0.000 1.369 112 M HN 0.435 nan 8.290 nan 0.000 0.408 113 A N -0.494 122.365 122.820 0.066 0.000 2.238 113 A HA 0.390 4.720 4.320 0.016 0.000 0.208 113 A C 1.660 179.270 177.584 0.043 0.000 1.177 113 A CA 0.806 52.870 52.037 0.044 0.000 0.804 113 A CB -0.715 18.301 19.000 0.027 0.000 0.823 113 A HN 0.679 nan 8.150 nan 0.000 0.482 114 G N -0.777 108.058 108.800 0.058 0.000 2.179 114 G HA2 -0.225 3.744 3.960 0.016 0.000 0.220 114 G HA3 -0.225 3.744 3.960 0.016 0.000 0.220 114 G C 0.037 174.970 174.900 0.055 0.000 0.990 114 G CA 0.083 45.215 45.100 0.053 0.000 0.646 114 G HN 0.527 nan 8.290 nan 0.000 0.517 115 N N 1.198 119.933 118.700 0.058 0.000 2.469 115 N HA 0.359 5.108 4.740 0.016 0.000 0.239 115 N C 1.148 176.710 175.510 0.086 0.000 1.053 115 N CA 0.027 53.109 53.050 0.053 0.000 0.937 115 N CB 0.644 39.149 38.487 0.029 0.000 1.163 115 N HN 0.554 nan 8.380 nan 0.000 0.509 116 E N 0.869 121.126 120.200 0.095 0.000 2.250 116 E HA -0.126 4.234 4.350 0.016 0.000 0.192 116 E C 1.152 177.838 176.600 0.142 0.000 0.986 116 E CA 0.297 56.784 56.400 0.145 0.000 0.849 116 E CB 0.294 30.065 29.700 0.118 0.000 0.797 116 E HN 0.505 nan 8.360 nan 0.000 0.482 117 Q N 0.567 120.417 119.800 0.084 0.000 2.046 117 Q HA -0.117 4.232 4.340 0.016 0.000 0.200 117 Q C 2.355 178.423 176.000 0.113 0.000 0.975 117 Q CA 1.290 57.144 55.803 0.084 0.000 0.836 117 Q CB -0.612 28.148 28.738 0.038 0.000 0.896 117 Q HN 0.373 nan 8.270 nan 0.000 0.428 118 V N 0.442 120.381 119.914 0.043 0.000 2.392 118 V HA -0.151 3.978 4.120 0.016 0.000 0.249 118 V C 2.285 178.321 176.094 -0.096 0.000 1.059 118 V CA 2.522 64.814 62.300 -0.014 0.000 1.051 118 V CB -1.084 30.712 31.823 -0.044 0.000 0.658 118 V HN 0.690 nan 8.190 nan 0.000 0.455 119 G N -1.340 107.345 108.800 -0.191 0.000 2.418 119 G HA2 -0.327 3.642 3.960 0.016 0.000 0.217 119 G HA3 -0.327 3.642 3.960 0.016 0.000 0.217 119 G C 1.548 176.381 174.900 -0.111 0.000 1.158 119 G CA 1.057 45.818 45.100 -0.566 0.000 0.771 119 G HN 0.565 nan 8.290 nan 0.000 0.545 120 F N 1.912 121.868 119.950 0.010 0.000 2.095 120 F HA -0.088 4.448 4.527 0.015 0.000 0.298 120 F C 2.301 178.117 175.800 0.026 0.000 1.104 120 F CA 2.043 60.087 58.000 0.074 0.000 1.232 120 F CB -0.033 39.014 39.000 0.079 0.000 0.987 120 F HN 0.079 nan 8.300 nan 0.000 0.475 121 D N 0.507 121.025 120.400 0.196 0.000 2.117 121 D HA -0.192 4.457 4.640 0.016 0.000 0.197 121 D C 2.342 178.619 176.300 -0.038 0.000 0.987 121 D CA 1.407 55.462 54.000 0.091 0.000 0.829 121 D CB -0.631 40.235 40.800 0.110 0.000 0.961 121 D HN 0.403 nan 8.370 nan 0.000 0.460 122 L N 0.362 121.545 121.223 -0.068 0.000 2.005 122 L HA -0.160 4.190 4.340 0.016 0.000 0.207 122 L C 2.282 179.106 176.870 -0.076 0.000 1.072 122 L CA 0.949 55.740 54.840 -0.081 0.000 0.744 122 L CB -0.151 41.834 42.059 -0.123 0.000 0.895 122 L HN -0.128 nan 8.230 nan 0.000 0.433 123 V N 0.369 120.228 119.914 -0.093 0.000 2.255 123 V HA -0.370 3.759 4.120 0.016 0.000 0.247 123 V C 2.596 178.621 176.094 -0.114 0.000 1.051 123 V CA 2.381 64.648 62.300 -0.055 0.000 1.018 123 V CB -0.721 31.107 31.823 0.007 0.000 0.641 123 V HN 0.504 nan 8.190 nan 0.000 0.445 124 K N 0.104 120.358 120.400 -0.244 0.000 2.032 124 K HA -0.227 4.102 4.320 0.016 0.000 0.209 124 K C 2.210 178.743 176.600 -0.112 0.000 1.048 124 K CA 1.695 57.832 56.287 -0.249 0.000 0.927 124 K CB -0.398 31.860 32.500 -0.403 0.000 0.712 124 K HN 0.430 nan 8.250 nan 0.000 0.441 125 A N 0.809 123.583 122.820 -0.078 0.000 1.883 125 A HA -0.218 4.112 4.320 0.016 0.000 0.217 125 A C 2.466 180.034 177.584 -0.027 0.000 1.186 125 A CA 1.889 53.903 52.037 -0.037 0.000 0.624 125 A CB -1.106 17.880 19.000 -0.024 0.000 0.822 125 A HN 0.596 nan 8.150 nan 0.000 0.444 126 C N -0.944 118.343 119.300 -0.022 0.000 2.440 126 C HA -0.013 4.457 4.460 0.016 0.000 0.278 126 C C 2.691 177.677 174.990 -0.006 0.000 1.295 126 C CA 1.376 60.393 59.018 -0.002 0.000 1.738 126 C CB -0.843 26.910 27.740 0.021 0.000 1.987 126 C HN 0.730 nan 8.230 nan 0.000 0.492 127 K N 2.090 122.480 120.400 -0.017 0.000 2.063 127 K HA -0.121 4.209 4.320 0.016 0.000 0.208 127 K C 2.095 178.682 176.600 -0.021 0.000 1.048 127 K CA 2.565 58.842 56.287 -0.017 0.000 0.928 127 K CB -0.545 31.936 32.500 -0.031 0.000 0.713 127 K HN 0.521 nan 8.250 nan 0.000 0.442 128 E N 0.316 120.500 120.200 -0.026 0.000 2.085 128 E HA -0.120 4.239 4.350 0.016 0.000 0.194 128 E C 2.092 178.681 176.600 -0.017 0.000 0.994 128 E CA 1.782 58.170 56.400 -0.020 0.000 0.801 128 E CB -1.166 28.524 29.700 -0.018 0.000 0.743 128 E HN 0.553 nan 8.360 nan 0.000 0.453 129 A N 0.105 122.915 122.820 -0.017 0.000 1.877 129 A HA -0.115 4.214 4.320 0.016 0.000 0.216 129 A C 2.691 180.261 177.584 -0.023 0.000 1.186 129 A CA 1.712 53.738 52.037 -0.019 0.000 0.620 129 A CB -1.054 17.936 19.000 -0.016 0.000 0.822 129 A HN 0.648 nan 8.150 nan 0.000 0.443 130 C N -1.033 118.253 119.300 -0.023 0.000 2.432 130 C HA 0.042 4.511 4.460 0.016 0.000 0.277 130 C C 3.347 178.316 174.990 -0.036 0.000 1.249 130 C CA 0.851 59.849 59.018 -0.034 0.000 1.725 130 C CB -1.395 26.327 27.740 -0.029 0.000 2.028 130 C HN 0.702 nan 8.230 nan 0.000 0.477 131 A N 0.507 123.312 122.820 -0.026 0.000 1.933 131 A HA 0.050 4.379 4.320 0.016 0.000 0.218 131 A C 2.351 179.921 177.584 -0.023 0.000 1.175 131 A CA 2.045 54.067 52.037 -0.024 0.000 0.628 131 A CB -0.879 18.111 19.000 -0.018 0.000 0.814 131 A HN 0.600 nan 8.150 nan 0.000 0.444 132 A N -0.587 122.220 122.820 -0.022 0.000 2.019 132 A HA 0.218 4.547 4.320 0.016 0.000 0.219 132 A C 2.112 179.681 177.584 -0.025 0.000 1.164 132 A CA 1.838 53.863 52.037 -0.020 0.000 0.644 132 A CB -0.570 18.419 19.000 -0.019 0.000 0.805 132 A HN 1.139 nan 8.150 nan 0.000 0.449 133 A N -1.224 121.577 122.820 -0.032 0.000 2.387 133 A HA 0.313 4.643 4.320 0.016 0.000 0.234 133 A C 0.551 178.108 177.584 -0.045 0.000 1.253 133 A CA 0.212 52.226 52.037 -0.038 0.000 0.894 133 A CB -0.253 18.721 19.000 -0.044 0.000 0.963 133 A HN 0.455 nan 8.150 nan 0.000 0.508 134 N N -0.606 118.069 118.700 -0.041 0.000 2.740 134 N HA -0.126 4.623 4.740 0.016 0.000 0.248 134 N C -0.620 174.849 175.510 -0.068 0.000 1.062 134 N CA 1.062 54.085 53.050 -0.045 0.000 0.704 134 N CB -1.491 36.974 38.487 -0.038 0.000 0.968 134 N HN 0.261 nan 8.380 nan 0.000 0.547 135 V N 1.114 120.980 119.914 -0.080 0.000 2.495 135 V HA 0.411 4.541 4.120 0.016 0.000 0.298 135 V C 0.886 176.911 176.094 -0.114 0.000 1.031 135 V CA -0.794 61.428 62.300 -0.131 0.000 0.871 135 V CB 2.213 33.955 31.823 -0.134 0.000 0.988 135 V HN 0.125 nan 8.190 nan 0.000 0.432 136 L N 4.718 125.846 121.223 -0.157 0.000 2.416 136 L HA 0.318 4.668 4.340 0.016 0.000 0.272 136 L C -0.321 176.548 176.870 -0.002 0.000 1.161 136 L CA -0.113 54.708 54.840 -0.031 0.000 0.845 136 L CB 0.722 42.879 42.059 0.162 0.000 1.119 136 L HN 0.465 nan 8.230 nan 0.000 0.464 137 L N 3.086 124.371 121.223 0.104 0.000 2.280 137 L HA 0.401 4.750 4.340 0.016 0.000 0.287 137 L C -0.339 176.704 176.870 0.288 0.000 1.023 137 L CA 0.389 55.322 54.840 0.155 0.000 0.819 137 L CB 1.390 43.499 42.059 0.084 0.000 1.212 137 L HN 0.513 nan 8.230 nan 0.000 0.420 138 S N 3.721 119.658 115.700 0.395 0.000 2.475 138 S HA 0.695 5.174 4.470 0.016 0.000 0.298 138 S C -0.685 174.055 174.600 0.234 0.000 1.119 138 S CA -0.656 57.766 58.200 0.370 0.000 1.085 138 S CB 1.853 65.264 63.200 0.351 0.000 1.028 138 S HN 0.364 nan 8.310 nan 0.000 0.489 139 V N 3.978 124.002 119.914 0.184 0.000 2.357 139 V HA 0.381 4.510 4.120 0.016 0.000 0.284 139 V C -0.269 175.912 176.094 0.146 0.000 1.018 139 V CA -0.572 61.841 62.300 0.189 0.000 0.841 139 V CB 0.929 32.880 31.823 0.215 0.000 0.991 139 V HN 0.794 nan 8.190 nan 0.000 0.437 140 I N 6.241 126.917 120.570 0.176 0.000 2.337 140 I HA 0.226 4.405 4.170 0.016 0.000 0.291 140 I C 1.288 177.507 176.117 0.171 0.000 1.046 140 I CA 0.032 61.413 61.300 0.134 0.000 1.324 140 I CB 1.046 39.150 38.000 0.174 0.000 1.409 140 I HN 0.722 nan 8.210 nan 0.000 0.494 141 I N 1.815 122.421 120.570 0.060 0.000 3.783 141 I HA 0.254 4.433 4.170 0.016 0.000 0.310 141 I C 0.522 176.591 176.117 -0.080 0.000 1.274 141 I CA 0.019 61.323 61.300 0.007 0.000 1.294 141 I CB -0.041 37.867 38.000 -0.154 0.000 1.051 141 I HN 0.601 nan 8.210 nan 0.000 0.435 142 E N 2.364 122.481 120.200 -0.138 0.000 2.260 142 E HA -0.202 4.157 4.350 0.016 0.000 0.204 142 E C 1.102 177.527 176.600 -0.292 0.000 1.319 142 E CA 0.759 56.964 56.400 -0.325 0.000 0.679 142 E CB -1.431 27.804 29.700 -0.775 0.000 1.158 142 E HN 0.783 nan 8.360 nan 0.000 0.376 143 T N -2.791 111.680 114.554 -0.138 0.000 2.737 143 T HA -0.217 4.142 4.350 0.016 0.000 0.269 143 T C 1.913 176.566 174.700 -0.078 0.000 1.040 143 T CA 1.465 63.517 62.100 -0.080 0.000 1.142 143 T CB -0.417 68.443 68.868 -0.013 0.000 0.861 143 T HN 0.459 nan 8.240 nan 0.000 0.456 144 G N 0.967 109.715 108.800 -0.087 0.000 2.422 144 G HA2 -0.113 3.857 3.960 0.016 0.000 0.218 144 G HA3 -0.113 3.857 3.960 0.016 0.000 0.218 144 G C 1.695 176.555 174.900 -0.067 0.000 1.140 144 G CA 0.505 45.570 45.100 -0.058 0.000 0.775 144 G HN 0.480 nan 8.290 nan 0.000 0.545 145 E N 0.034 120.148 120.200 -0.142 0.000 2.216 145 E HA 0.147 4.507 4.350 0.016 0.000 0.192 145 E C 2.680 179.255 176.600 -0.043 0.000 0.973 145 E CA -0.021 56.318 56.400 -0.102 0.000 0.851 145 E CB -0.114 29.458 29.700 -0.214 0.000 0.804 145 E HN 0.401 nan 8.360 nan 0.000 0.477 146 L N 0.779 121.949 121.223 -0.089 0.000 2.093 146 L HA -0.164 4.185 4.340 0.016 0.000 0.208 146 L C 1.511 178.384 176.870 0.006 0.000 1.085 146 L CA 1.147 55.983 54.840 -0.007 0.000 0.755 146 L CB -0.301 41.742 42.059 -0.026 0.000 0.904 146 L HN 0.093 nan 8.230 nan 0.000 0.435 147 K N -1.157 119.236 120.400 -0.012 0.000 9.558 147 K HA -0.335 3.994 4.320 0.016 0.000 0.506 147 K C 0.602 177.202 176.600 0.001 0.000 0.377 147 K CA 2.102 58.388 56.287 -0.002 0.000 1.944 147 K CB -1.488 31.018 32.500 0.009 0.000 0.745 147 K HN 0.369 nan 8.250 nan 0.000 1.070 148 D N 1.210 121.614 120.400 0.007 0.000 2.425 148 D HA 0.017 4.666 4.640 0.016 0.000 0.247 148 D C 1.016 177.315 176.300 -0.002 0.000 1.147 148 D CA 0.563 54.566 54.000 0.006 0.000 0.879 148 D CB 1.126 41.934 40.800 0.014 0.000 1.179 148 D HN 0.306 nan 8.370 nan 0.000 0.456 149 E N 3.355 123.550 120.200 -0.007 0.000 2.070 149 E HA -0.308 4.051 4.350 0.016 0.000 0.197 149 E C 1.755 178.347 176.600 -0.014 0.000 1.004 149 E CA 1.428 57.819 56.400 -0.015 0.000 0.805 149 E CB -0.097 29.591 29.700 -0.020 0.000 0.744 149 E HN 0.624 nan 8.360 nan 0.000 0.451 150 A N 1.085 123.901 122.820 -0.006 0.000 1.884 150 A HA -0.231 4.098 4.320 0.016 0.000 0.219 150 A C 2.261 179.846 177.584 0.002 0.000 1.197 150 A CA 1.864 53.901 52.037 -0.001 0.000 0.637 150 A CB -0.935 18.068 19.000 0.006 0.000 0.827 150 A HN 0.366 nan 8.150 nan 0.000 0.450 151 L N -0.802 120.426 121.223 0.008 0.000 2.093 151 L HA -0.154 4.195 4.340 0.016 0.000 0.208 151 L C 2.511 179.370 176.870 -0.018 0.000 1.085 151 L CA 1.086 55.934 54.840 0.014 0.000 0.755 151 L CB -0.499 41.582 42.059 0.037 0.000 0.904 151 L HN 0.398 nan 8.230 nan 0.000 0.435 152 I N -0.354 120.201 120.570 -0.025 0.000 2.163 152 I HA -0.315 3.864 4.170 0.016 0.000 0.243 152 I C 2.769 178.855 176.117 -0.051 0.000 1.085 152 I CA 1.403 62.677 61.300 -0.044 0.000 1.347 152 I CB -0.313 37.669 38.000 -0.030 0.000 1.044 152 I HN 0.217 nan 8.210 nan 0.000 0.408 153 R N 0.535 121.014 120.500 -0.035 0.000 2.081 153 R HA -0.201 4.148 4.340 0.016 0.000 0.235 153 R C 2.325 178.608 176.300 -0.029 0.000 1.131 153 R CA 1.298 57.380 56.100 -0.029 0.000 0.960 153 R CB -0.376 29.912 30.300 -0.021 0.000 0.856 153 R HN 0.116 nan 8.270 nan 0.000 0.436 154 K N 1.202 121.589 120.400 -0.022 0.000 2.057 154 K HA -0.051 4.279 4.320 0.016 0.000 0.207 154 K C 1.926 178.492 176.600 -0.057 0.000 1.049 154 K CA 1.674 57.957 56.287 -0.006 0.000 0.931 154 K CB -0.393 32.122 32.500 0.026 0.000 0.714 154 K HN 0.153 nan 8.250 nan 0.000 0.440 155 A N -0.118 122.602 122.820 -0.167 0.000 1.933 155 A HA -0.127 4.202 4.320 0.016 0.000 0.218 155 A C 2.255 179.586 177.584 -0.422 0.000 1.175 155 A CA 2.139 53.867 52.037 -0.516 0.000 0.628 155 A CB -0.794 17.822 19.000 -0.640 0.000 0.814 155 A HN 0.366 nan 8.150 nan 0.000 0.444 156 S N -0.682 114.903 115.700 -0.192 0.000 2.356 156 S HA -0.178 4.301 4.470 0.016 0.000 0.223 156 S C 1.963 176.553 174.600 -0.015 0.000 1.032 156 S CA 1.330 59.483 58.200 -0.080 0.000 1.005 156 S CB -0.325 62.860 63.200 -0.025 0.000 0.867 156 S HN 0.759 nan 8.310 nan 0.000 0.449 157 E N 1.080 121.281 120.200 0.002 0.000 2.033 157 E HA -0.206 4.153 4.350 0.016 0.000 0.199 157 E C 1.995 178.662 176.600 0.111 0.000 1.011 157 E CA 1.499 57.930 56.400 0.053 0.000 0.815 157 E CB -0.300 29.428 29.700 0.047 0.000 0.755 157 E HN 0.468 nan 8.360 nan 0.000 0.451 158 I N 0.869 121.523 120.570 0.139 0.000 2.118 158 I HA -0.319 3.860 4.170 0.016 0.000 0.241 158 I C 2.678 178.976 176.117 0.301 0.000 1.070 158 I CA 1.427 62.905 61.300 0.297 0.000 1.327 158 I CB -0.348 37.900 38.000 0.412 0.000 1.034 158 I HN 0.120 nan 8.210 nan 0.000 0.405 159 S N 0.819 116.650 115.700 0.218 0.000 2.365 159 S HA -0.206 4.274 4.470 0.016 0.000 0.225 159 S C 2.013 176.686 174.600 0.121 0.000 1.039 159 S CA 1.576 59.893 58.200 0.194 0.000 1.033 159 S CB -0.479 62.794 63.200 0.121 0.000 0.887 159 S HN 0.332 nan 8.310 nan 0.000 0.447 160 I N 1.296 121.930 120.570 0.108 0.000 2.179 160 I HA -0.232 3.948 4.170 0.016 0.000 0.242 160 I C 2.410 178.591 176.117 0.108 0.000 1.088 160 I CA 1.320 62.677 61.300 0.095 0.000 1.357 160 I CB -0.268 37.785 38.000 0.089 0.000 1.051 160 I HN 0.234 nan 8.210 nan 0.000 0.409 161 K N 0.700 121.200 120.400 0.167 0.000 2.152 161 K HA -0.127 4.202 4.320 0.016 0.000 0.206 161 K C 1.917 178.649 176.600 0.219 0.000 1.048 161 K CA 1.464 57.900 56.287 0.249 0.000 0.933 161 K CB -0.220 32.497 32.500 0.362 0.000 0.721 161 K HN 0.319 nan 8.250 nan 0.000 0.447 162 A N 0.250 123.073 122.820 0.004 0.000 2.238 162 A HA 0.185 4.514 4.320 0.016 0.000 0.208 162 A C 1.227 178.695 177.584 -0.194 0.000 1.177 162 A CA 0.827 52.590 52.037 -0.455 0.000 0.804 162 A CB -0.160 18.431 19.000 -0.682 0.000 0.823 162 A HN 0.415 nan 8.150 nan 0.000 0.482 163 G N -1.921 106.852 108.800 -0.046 0.000 2.135 163 G HA2 0.179 4.148 3.960 0.016 0.000 0.183 163 G HA3 0.179 4.148 3.960 0.016 0.000 0.183 163 G C 0.321 175.222 174.900 0.003 0.000 1.004 163 G CA 0.018 45.108 45.100 -0.017 0.000 0.677 163 G HN 1.552 nan 8.290 nan 0.000 0.512 164 A N 0.215 123.053 122.820 0.029 0.000 2.566 164 A HA 0.436 4.766 4.320 0.016 0.000 0.245 164 A C 1.321 178.916 177.584 0.018 0.000 1.056 164 A CA 1.092 53.162 52.037 0.055 0.000 0.757 164 A CB 0.274 19.328 19.000 0.090 0.000 0.979 164 A HN 0.276 nan 8.150 nan 0.000 0.508 165 D N 0.682 121.079 120.400 -0.004 0.000 2.234 165 D HA 0.040 4.689 4.640 0.016 0.000 0.205 165 D C 0.024 176.086 176.300 -0.396 0.000 0.962 165 D CA 1.571 55.471 54.000 -0.168 0.000 0.855 165 D CB 0.039 40.749 40.800 -0.150 0.000 0.951 165 D HN 0.815 nan 8.370 nan 0.000 0.500 166 H N -1.398 117.706 119.070 0.057 0.000 2.961 166 H HA 0.478 5.043 4.556 0.015 0.000 0.371 166 H C -0.402 174.944 175.328 0.031 0.000 1.190 166 H CA -0.892 55.165 56.048 0.014 0.000 1.138 166 H CB 1.998 31.706 29.762 -0.089 0.000 1.816 166 H HN -0.180 nan 8.280 nan 0.000 0.551 167 I N -0.340 120.334 120.570 0.173 0.000 2.441 167 I HA 0.751 4.930 4.170 0.016 0.000 0.295 167 I C -1.040 175.085 176.117 0.012 0.000 0.994 167 I CA -1.137 60.235 61.300 0.121 0.000 1.144 167 I CB 1.689 39.777 38.000 0.148 0.000 1.314 167 I HN 0.180 nan 8.210 nan 0.000 0.445 168 V N 4.023 123.907 119.914 -0.050 0.000 2.588 168 V HA 0.272 4.402 4.120 0.016 0.000 0.304 168 V C 1.177 177.206 176.094 -0.108 0.000 1.042 168 V CA -0.073 62.103 62.300 -0.207 0.000 0.877 168 V CB 1.660 33.367 31.823 -0.194 0.000 0.996 168 V HN 0.984 nan 8.190 nan 0.000 0.425 169 T N 0.649 115.117 114.554 -0.143 0.000 2.777 169 T HA 0.004 4.363 4.350 0.016 0.000 0.266 169 T C 0.689 175.361 174.700 -0.047 0.000 1.040 169 T CA 1.134 63.222 62.100 -0.020 0.000 1.141 169 T CB 0.034 68.927 68.868 0.041 0.000 0.868 169 T HN 0.597 nan 8.240 nan 0.000 0.444 170 S N -0.116 115.542 115.700 -0.070 0.000 2.570 170 S HA 0.477 4.956 4.470 0.016 0.000 0.270 170 S C 0.886 175.485 174.600 -0.002 0.000 1.149 170 S CA -0.306 57.866 58.200 -0.047 0.000 0.837 170 S CB 1.900 65.076 63.200 -0.039 0.000 1.124 170 S HN 0.508 nan 8.310 nan 0.000 0.465 171 T N -1.382 113.188 114.554 0.028 0.000 3.014 171 T HA 0.314 4.674 4.350 0.016 0.000 0.263 171 T C 1.544 176.371 174.700 0.212 0.000 1.078 171 T CA 0.888 63.078 62.100 0.150 0.000 1.135 171 T CB -0.471 68.304 68.868 -0.154 0.000 0.895 171 T HN 1.776 nan 8.240 nan 0.000 0.480 172 G N 1.608 110.459 108.800 0.085 0.000 2.162 172 G HA2 -0.238 3.731 3.960 0.016 0.000 0.260 172 G HA3 -0.238 3.731 3.960 0.016 0.000 0.260 172 G C 0.761 175.706 174.900 0.076 0.000 0.976 172 G CA 0.379 45.532 45.100 0.088 0.000 0.655 172 G HN 0.512 nan 8.290 nan 0.000 0.533 173 K N -0.246 120.168 120.400 0.024 0.000 2.413 173 K HA 0.424 4.754 4.320 0.016 0.000 0.204 173 K C 1.004 177.597 176.600 -0.012 0.000 1.041 173 K CA 0.834 57.117 56.287 -0.006 0.000 1.082 173 K CB 1.056 33.489 32.500 -0.112 0.000 0.871 173 K HN 0.890 nan 8.250 nan 0.000 0.535 174 V N -3.830 116.080 119.914 -0.005 0.000 3.229 174 V HA 0.651 4.780 4.120 0.016 0.000 0.310 174 V C 1.390 177.493 176.094 0.015 0.000 1.206 174 V CA -0.418 61.888 62.300 0.010 0.000 1.051 174 V CB 1.137 32.960 31.823 -0.000 0.000 1.183 174 V HN -0.101 nan 8.190 nan 0.000 0.466 175 A N -0.768 122.063 122.820 0.019 0.000 1.933 175 A HA 0.037 4.366 4.320 0.016 0.000 0.218 175 A C 0.992 178.585 177.584 0.016 0.000 1.175 175 A CA 1.398 53.447 52.037 0.020 0.000 0.628 175 A CB -0.664 18.349 19.000 0.022 0.000 0.814 175 A HN 0.909 nan 8.150 nan 0.000 0.444 176 E N -1.543 118.662 120.200 0.008 0.000 2.222 176 E HA 0.499 4.858 4.350 0.016 0.000 0.267 176 E C 0.176 176.778 176.600 0.005 0.000 0.884 176 E CA -0.262 56.145 56.400 0.011 0.000 0.764 176 E CB 1.903 31.609 29.700 0.010 0.000 1.169 176 E HN 0.319 nan 8.360 nan 0.000 0.413 177 G N 1.081 109.891 108.800 0.017 0.000 2.782 177 G HA2 0.583 4.553 3.960 0.016 0.000 0.201 177 G HA3 0.583 4.553 3.960 0.016 0.000 0.201 177 G C -0.384 174.544 174.900 0.047 0.000 1.374 177 G CA -0.320 44.789 45.100 0.015 0.000 1.039 177 G HN 0.573 nan 8.290 nan 0.000 0.576 178 A N -0.690 122.173 122.820 0.072 0.000 2.425 178 A HA 0.569 4.899 4.320 0.016 0.000 0.242 178 A C 0.764 178.490 177.584 0.236 0.000 1.077 178 A CA 0.835 52.976 52.037 0.174 0.000 0.781 178 A CB -0.193 18.959 19.000 0.253 0.000 1.020 178 A HN 1.464 nan 8.150 nan 0.000 0.494 179 T N -1.355 113.347 114.554 0.246 0.000 2.916 179 T HA 0.634 4.993 4.350 0.016 0.000 0.292 179 T C -2.430 172.341 174.700 0.119 0.000 1.064 179 T CA -1.686 60.547 62.100 0.221 0.000 1.011 179 T CB 1.653 70.581 68.868 0.101 0.000 1.152 179 T HN 0.216 nan 8.240 nan 0.000 0.510 180 P HA -0.048 nan 4.420 nan 0.000 0.218 180 P C 1.026 178.220 177.300 -0.178 0.000 1.148 180 P CA 1.095 63.999 63.100 -0.326 0.000 0.822 180 P CB 0.105 31.651 31.700 -0.256 0.000 0.784 181 E N -0.787 119.362 120.200 -0.085 0.000 2.047 181 E HA -0.091 4.268 4.350 0.016 0.000 0.191 181 E C 2.169 178.735 176.600 -0.057 0.000 0.987 181 E CA 1.380 57.739 56.400 -0.068 0.000 0.799 181 E CB -1.031 28.646 29.700 -0.038 0.000 0.752 181 E HN 0.134 nan 8.360 nan 0.000 0.449 182 S N 0.609 116.303 115.700 -0.010 0.000 2.368 182 S HA -0.150 4.329 4.470 0.016 0.000 0.225 182 S C 2.089 176.690 174.600 0.002 0.000 1.030 182 S CA 0.943 59.153 58.200 0.016 0.000 0.999 182 S CB -0.407 62.835 63.200 0.069 0.000 0.844 182 S HN 0.399 nan 8.310 nan 0.000 0.459 183 A N 2.206 125.037 122.820 0.020 0.000 1.883 183 A HA -0.179 4.150 4.320 0.016 0.000 0.217 183 A C 2.110 179.455 177.584 -0.398 0.000 1.186 183 A CA 1.767 53.727 52.037 -0.129 0.000 0.624 183 A CB -0.651 18.367 19.000 0.029 0.000 0.822 183 A HN 0.447 nan 8.150 nan 0.000 0.444 184 R N -0.324 120.021 120.500 -0.257 0.000 2.083 184 R HA -0.140 4.209 4.340 0.016 0.000 0.237 184 R C 2.032 178.201 176.300 -0.218 0.000 1.137 184 R CA 1.964 57.919 56.100 -0.242 0.000 0.951 184 R CB -0.479 29.712 30.300 -0.182 0.000 0.851 184 R HN 0.526 nan 8.270 nan 0.000 0.434 185 I N 0.798 121.273 120.570 -0.159 0.000 2.127 185 I HA -0.370 3.810 4.170 0.016 0.000 0.241 185 I C 2.624 178.667 176.117 -0.123 0.000 1.075 185 I CA 1.781 63.011 61.300 -0.117 0.000 1.334 185 I CB -0.188 37.768 38.000 -0.073 0.000 1.040 185 I HN 0.285 nan 8.210 nan 0.000 0.405 186 M N -0.720 118.796 119.600 -0.139 0.000 2.108 186 M HA -0.270 4.219 4.480 0.016 0.000 0.261 186 M C 2.439 178.649 176.300 -0.149 0.000 1.066 186 M CA 1.933 57.170 55.300 -0.105 0.000 1.107 186 M CB -0.400 32.203 32.600 0.003 0.000 1.356 186 M HN 0.257 nan 8.290 nan 0.000 0.406 187 M N -0.524 118.879 119.600 -0.328 0.000 2.229 187 M HA -0.173 4.316 4.480 0.016 0.000 0.264 187 M C 1.780 178.025 176.300 -0.092 0.000 1.063 187 M CA 1.502 56.691 55.300 -0.186 0.000 1.114 187 M CB -0.469 31.967 32.600 -0.274 0.000 1.387 187 M HN 0.279 nan 8.290 nan 0.000 0.420 188 E N -0.226 119.876 120.200 -0.163 0.000 2.150 188 E HA -0.141 4.219 4.350 0.016 0.000 0.193 188 E C 2.023 178.584 176.600 -0.066 0.000 0.985 188 E CA 1.080 57.392 56.400 -0.148 0.000 0.814 188 E CB -0.021 29.591 29.700 -0.146 0.000 0.752 188 E HN 0.309 nan 8.360 nan 0.000 0.466 189 V N 1.526 121.417 119.914 -0.038 0.000 2.295 189 V HA -0.279 3.850 4.120 0.016 0.000 0.246 189 V C 2.254 178.371 176.094 0.039 0.000 1.049 189 V CA 1.578 63.878 62.300 -0.001 0.000 1.024 189 V CB -0.432 31.393 31.823 0.003 0.000 0.648 189 V HN 0.259 nan 8.190 nan 0.000 0.447 190 I N -0.593 120.023 120.570 0.076 0.000 2.118 190 I HA -0.282 3.898 4.170 0.016 0.000 0.241 190 I C 2.834 179.037 176.117 0.143 0.000 1.070 190 I CA 1.766 63.136 61.300 0.117 0.000 1.327 190 I CB -0.537 37.546 38.000 0.139 0.000 1.034 190 I HN 0.218 nan 8.210 nan 0.000 0.405 191 R N 1.048 121.669 120.500 0.202 0.000 2.082 191 R HA -0.211 4.138 4.340 0.016 0.000 0.234 191 R C 1.847 178.168 176.300 0.035 0.000 1.136 191 R CA 2.365 58.542 56.100 0.129 0.000 0.935 191 R CB -0.604 29.597 30.300 -0.165 0.000 0.842 191 R HN 0.352 nan 8.270 nan 0.000 0.430 192 D N 0.076 120.475 120.400 -0.002 0.000 2.178 192 D HA -0.131 4.519 4.640 0.016 0.000 0.202 192 D C 1.829 178.136 176.300 0.013 0.000 0.974 192 D CA 1.155 55.149 54.000 -0.010 0.000 0.841 192 D CB -0.118 40.669 40.800 -0.023 0.000 0.953 192 D HN 0.320 nan 8.370 nan 0.000 0.478 193 M N -0.706 118.912 119.600 0.030 0.000 2.595 193 M HA 0.124 4.614 4.480 0.016 0.000 0.248 193 M C 0.992 177.319 176.300 0.044 0.000 1.119 193 M CA 0.521 55.844 55.300 0.038 0.000 1.079 193 M CB 0.419 33.048 32.600 0.049 0.000 1.472 193 M HN 0.041 nan 8.290 nan 0.000 0.501 194 G N 1.462 110.291 108.800 0.048 0.000 2.246 194 G HA2 -0.198 3.772 3.960 0.016 0.000 0.273 194 G HA3 -0.198 3.772 3.960 0.016 0.000 0.273 194 G C 0.335 175.270 174.900 0.057 0.000 1.055 194 G CA 0.327 45.457 45.100 0.050 0.000 0.851 194 G HN 0.577 nan 8.290 nan 0.000 0.500 195 V N -2.105 117.848 119.914 0.065 0.000 3.121 195 V HA 0.416 4.546 4.120 0.016 0.000 0.344 195 V C 1.826 177.974 176.094 0.090 0.000 1.390 195 V CA 0.891 63.235 62.300 0.074 0.000 1.177 195 V CB 0.666 32.535 31.823 0.076 0.000 1.163 195 V HN 0.468 nan 8.190 nan 0.000 0.484 196 E N 2.090 122.317 120.200 0.045 0.000 2.204 196 E HA -0.307 4.052 4.350 0.016 0.000 0.195 196 E C 1.764 178.524 176.600 0.268 0.000 0.990 196 E CA 1.840 58.238 56.400 -0.003 0.000 0.821 196 E CB -0.086 29.319 29.700 -0.491 0.000 0.750 196 E HN 0.707 nan 8.360 nan 0.000 0.477 197 K N 1.118 121.623 120.400 0.176 0.000 2.097 197 K HA -0.101 4.228 4.320 0.016 0.000 0.206 197 K C 1.948 178.746 176.600 0.330 0.000 1.049 197 K CA 2.103 58.516 56.287 0.211 0.000 0.933 197 K CB -0.088 32.487 32.500 0.125 0.000 0.717 197 K HN 0.330 nan 8.250 nan 0.000 0.442 198 T N -3.013 111.660 114.554 0.198 0.000 3.001 198 T HA 0.233 4.592 4.350 0.016 0.000 0.251 198 T C 0.183 174.903 174.700 0.033 0.000 1.040 198 T CA -0.512 61.644 62.100 0.093 0.000 0.985 198 T CB 0.624 69.527 68.868 0.058 0.000 1.011 198 T HN -0.117 nan 8.240 nan 0.000 0.509 199 V N 1.629 121.614 119.914 0.118 0.000 2.444 199 V HA 0.770 4.899 4.120 0.016 0.000 0.294 199 V C 0.700 176.923 176.094 0.216 0.000 1.022 199 V CA -0.958 61.390 62.300 0.081 0.000 0.850 199 V CB 1.283 33.174 31.823 0.112 0.000 0.992 199 V HN 0.506 nan 8.190 nan 0.000 0.426 200 G N 2.454 111.275 108.800 0.035 0.000 2.522 200 G HA2 0.644 4.614 3.960 0.016 0.000 0.304 200 G HA3 0.644 4.614 3.960 0.016 0.000 0.304 200 G C -1.441 173.660 174.900 0.334 0.000 1.210 200 G CA -0.370 44.851 45.100 0.201 0.000 0.960 200 G HN 0.514 nan 8.290 nan 0.000 0.497 201 F N -0.309 119.709 119.950 0.113 0.000 2.532 201 F HA 0.723 5.257 4.527 0.011 0.000 0.321 201 F C -0.689 174.804 175.800 -0.511 0.000 1.089 201 F CA -1.521 56.429 58.000 -0.084 0.000 0.926 201 F CB 1.784 40.824 39.000 0.066 0.000 1.168 201 F HN 0.223 nan 8.300 nan 0.000 0.459 202 I N 7.685 127.327 120.570 -1.547 0.000 2.493 202 I HA 0.290 4.470 4.170 0.016 0.000 0.279 202 I C -2.559 172.706 176.117 -1.419 0.000 1.045 202 I CA -1.944 58.508 61.300 -1.413 0.000 1.106 202 I CB 1.829 39.244 38.000 -0.976 0.000 1.216 202 I HN 0.344 nan 8.210 nan 0.000 0.459 203 P HA 0.148 nan 4.420 nan 0.000 0.276 203 P C -0.524 176.554 177.300 -0.370 0.000 1.243 203 P CA -0.095 62.688 63.100 -0.528 0.000 0.768 203 P CB 1.636 33.292 31.700 -0.073 0.000 0.856 204 V N 3.942 123.705 119.914 -0.251 0.000 2.417 204 V HA 0.641 4.770 4.120 0.016 0.000 0.291 204 V C 0.891 176.932 176.094 -0.088 0.000 1.024 204 V CA 0.553 62.741 62.300 -0.186 0.000 0.861 204 V CB 0.551 32.258 31.823 -0.192 0.000 0.985 204 V HN 1.071 nan 8.190 nan 0.000 0.436 205 G N 3.867 112.624 108.800 -0.071 0.000 2.877 205 G HA2 0.288 4.257 3.960 0.016 0.000 0.279 205 G HA3 0.288 4.257 3.960 0.016 0.000 0.279 205 G C 0.911 175.783 174.900 -0.046 0.000 1.431 205 G CA -0.101 44.974 45.100 -0.041 0.000 0.883 205 G HN 2.224 nan 8.290 nan 0.000 0.547 206 G N -3.118 105.670 108.800 -0.019 0.000 2.220 206 G HA2 0.032 4.001 3.960 0.016 0.000 0.269 206 G HA3 0.032 4.001 3.960 0.016 0.000 0.269 206 G C 0.497 175.346 174.900 -0.084 0.000 0.977 206 G CA 1.314 46.419 45.100 0.009 0.000 0.634 206 G HN 2.094 nan 8.290 nan 0.000 0.539 207 V N 0.513 120.320 119.914 -0.180 0.000 2.325 207 V HA 0.578 4.707 4.120 0.016 0.000 0.280 207 V C 0.881 176.871 176.094 -0.175 0.000 1.016 207 V CA -0.366 61.779 62.300 -0.257 0.000 0.818 207 V CB 1.197 32.781 31.823 -0.399 0.000 1.019 207 V HN 0.333 nan 8.190 nan 0.000 0.434 208 R N 1.462 121.891 120.500 -0.119 0.000 2.412 208 R HA 0.186 4.535 4.340 0.016 0.000 0.212 208 R C 0.857 177.104 176.300 -0.088 0.000 0.878 208 R CA 0.581 56.629 56.100 -0.087 0.000 1.022 208 R CB 1.112 31.385 30.300 -0.045 0.000 1.265 208 R HN 0.742 nan 8.270 nan 0.000 0.620 209 T N -3.151 111.353 114.554 -0.082 0.000 2.950 209 T HA 0.556 4.915 4.350 0.016 0.000 0.288 209 T C 1.192 175.834 174.700 -0.098 0.000 1.035 209 T CA -0.306 61.752 62.100 -0.069 0.000 1.028 209 T CB 2.142 70.991 68.868 -0.031 0.000 1.109 209 T HN 0.013 nan 8.240 nan 0.000 0.514 210 A N 0.771 123.543 122.820 -0.081 0.000 1.917 210 A HA -0.108 4.222 4.320 0.016 0.000 0.219 210 A C 2.076 179.633 177.584 -0.047 0.000 1.182 210 A CA 2.057 54.046 52.037 -0.080 0.000 0.633 210 A CB -1.175 17.793 19.000 -0.054 0.000 0.819 210 A HN 0.933 nan 8.150 nan 0.000 0.448 211 E N 0.441 120.631 120.200 -0.017 0.000 2.077 211 E HA -0.142 4.217 4.350 0.016 0.000 0.193 211 E C 1.646 178.278 176.600 0.054 0.000 0.989 211 E CA 1.286 57.695 56.400 0.016 0.000 0.800 211 E CB -0.252 29.459 29.700 0.018 0.000 0.746 211 E HN 0.577 nan 8.360 nan 0.000 0.452 212 D N 0.336 120.766 120.400 0.050 0.000 2.106 212 D HA -0.195 4.454 4.640 0.016 0.000 0.191 212 D C 1.907 178.318 176.300 0.184 0.000 0.997 212 D CA 1.699 55.779 54.000 0.134 0.000 0.834 212 D CB -0.458 40.363 40.800 0.035 0.000 0.956 212 D HN 0.220 nan 8.370 nan 0.000 0.448 213 A N 1.004 123.801 122.820 -0.038 0.000 1.908 213 A HA -0.240 4.090 4.320 0.016 0.000 0.218 213 A C 2.136 179.829 177.584 0.182 0.000 1.181 213 A CA 1.741 53.710 52.037 -0.114 0.000 0.627 213 A CB -0.639 18.070 19.000 -0.486 0.000 0.818 213 A HN 0.145 nan 8.150 nan 0.000 0.445 214 Q N -0.331 119.530 119.800 0.101 0.000 2.096 214 Q HA -0.216 4.134 4.340 0.016 0.000 0.204 214 Q C 1.792 177.881 176.000 0.149 0.000 0.982 214 Q CA 1.803 57.671 55.803 0.108 0.000 0.850 214 Q CB -0.213 28.558 28.738 0.056 0.000 0.901 214 Q HN 0.445 nan 8.270 nan 0.000 0.422 215 K N -0.152 120.355 120.400 0.177 0.000 2.032 215 K HA -0.146 4.183 4.320 0.016 0.000 0.209 215 K C 2.104 178.812 176.600 0.180 0.000 1.048 215 K CA 1.369 57.746 56.287 0.150 0.000 0.927 215 K CB -0.959 31.631 32.500 0.151 0.000 0.712 215 K HN 0.363 nan 8.250 nan 0.000 0.441 216 Y N 0.786 121.208 120.300 0.203 0.000 2.200 216 Y HA -0.071 4.482 4.550 0.005 0.000 0.290 216 Y C 2.202 178.230 175.900 0.213 0.000 1.137 216 Y CA 0.862 59.137 58.100 0.293 0.000 1.163 216 Y CB -0.178 38.598 38.460 0.528 0.000 0.988 216 Y HN -0.085 nan 8.280 nan 0.000 0.518 217 L N -0.935 120.472 121.223 0.308 0.000 2.131 217 L HA -0.247 4.102 4.340 0.016 0.000 0.210 217 L C 2.618 179.518 176.870 0.050 0.000 1.092 217 L CA 0.932 55.792 54.840 0.033 0.000 0.759 217 L CB -0.708 41.376 42.059 0.042 0.000 0.903 217 L HN 0.232 nan 8.230 nan 0.000 0.435 218 A N 0.351 123.214 122.820 0.073 0.000 1.972 218 A HA -0.165 4.164 4.320 0.016 0.000 0.219 218 A C 2.184 179.768 177.584 -0.001 0.000 1.169 218 A CA 1.338 53.392 52.037 0.030 0.000 0.635 218 A CB -0.557 18.456 19.000 0.021 0.000 0.810 218 A HN 0.367 nan 8.150 nan 0.000 0.446 219 I N -0.186 120.382 120.570 -0.004 0.000 2.142 219 I HA -0.296 3.884 4.170 0.016 0.000 0.240 219 I C 3.003 179.094 176.117 -0.044 0.000 1.078 219 I CA 1.172 62.438 61.300 -0.058 0.000 1.343 219 I CB -0.501 37.446 38.000 -0.087 0.000 1.046 219 I HN 0.340 nan 8.210 nan 0.000 0.405 220 A N 0.735 123.619 122.820 0.106 0.000 1.883 220 A HA -0.266 4.064 4.320 0.016 0.000 0.217 220 A C 1.942 179.630 177.584 0.173 0.000 1.186 220 A CA 2.330 54.530 52.037 0.271 0.000 0.624 220 A CB -0.722 18.588 19.000 0.517 0.000 0.822 220 A HN 0.380 nan 8.150 nan 0.000 0.444 221 D N -0.719 119.742 120.400 0.102 0.000 2.117 221 D HA -0.167 4.482 4.640 0.016 0.000 0.197 221 D C 1.927 178.216 176.300 -0.019 0.000 0.987 221 D CA 1.510 55.550 54.000 0.067 0.000 0.829 221 D CB -0.372 40.456 40.800 0.046 0.000 0.961 221 D HN 0.774 nan 8.370 nan 0.000 0.460 222 E N 0.342 120.496 120.200 -0.078 0.000 2.047 222 E HA -0.131 4.228 4.350 0.016 0.000 0.191 222 E C 2.203 178.658 176.600 -0.242 0.000 0.987 222 E CA 0.553 56.873 56.400 -0.132 0.000 0.799 222 E CB -0.118 29.506 29.700 -0.126 0.000 0.752 222 E HN 0.223 nan 8.360 nan 0.000 0.449 223 L N -0.642 120.332 121.223 -0.416 0.000 2.109 223 L HA -0.081 4.268 4.340 0.016 0.000 0.207 223 L C 1.519 177.852 176.870 -0.895 0.000 1.086 223 L CA 0.914 55.276 54.840 -0.797 0.000 0.760 223 L CB -0.011 41.262 42.059 -1.309 0.000 0.910 223 L HN 0.181 nan 8.230 nan 0.000 0.437 224 F N -1.139 118.664 119.950 -0.246 0.000 2.767 224 F HA 0.461 4.997 4.527 0.016 0.000 0.323 224 F C 1.052 176.805 175.800 -0.079 0.000 1.091 224 F CA -0.007 57.823 58.000 -0.283 0.000 1.192 224 F CB 0.200 38.788 39.000 -0.686 0.000 1.056 224 F HN -0.023 nan 8.300 nan 0.000 0.571 225 G N 0.713 109.570 108.800 0.095 0.000 2.692 225 G HA2 0.138 4.107 3.960 0.016 0.000 0.686 225 G HA3 0.138 4.107 3.960 0.016 0.000 0.686 225 G C 0.669 175.663 174.900 0.155 0.000 1.243 225 G CA -0.541 44.621 45.100 0.103 0.000 0.782 225 G HN 0.470 nan 8.290 nan 0.000 0.625 226 A N -0.134 122.747 122.820 0.102 0.000 2.125 226 A HA 0.094 4.423 4.320 0.016 0.000 0.219 226 A C 1.831 179.481 177.584 0.109 0.000 1.156 226 A CA 2.471 54.565 52.037 0.095 0.000 0.671 226 A CB -0.165 18.869 19.000 0.056 0.000 0.794 226 A HN 0.665 nan 8.150 nan 0.000 0.459 227 D N -2.577 117.898 120.400 0.125 0.000 2.367 227 D HA -0.009 4.640 4.640 0.016 0.000 0.207 227 D C 1.291 177.660 176.300 0.114 0.000 1.034 227 D CA 0.092 54.150 54.000 0.097 0.000 0.861 227 D CB -0.303 40.541 40.800 0.072 0.000 0.943 227 D HN 0.727 nan 8.370 nan 0.000 0.515 228 W N 2.435 123.732 121.300 -0.005 0.000 2.355 228 W HA -0.031 4.637 4.660 0.013 0.000 0.309 228 W C 1.112 177.608 176.519 -0.039 0.000 1.206 228 W CA 1.458 58.757 57.345 -0.077 0.000 1.284 228 W CB -0.055 29.383 29.460 -0.037 0.000 1.145 228 W HN -0.110 nan 8.180 nan 0.000 0.502 229 A N 2.139 125.010 122.820 0.086 0.000 3.048 229 A HA 0.166 4.496 4.320 0.016 0.000 0.264 229 A C -0.296 177.226 177.584 -0.104 0.000 1.796 229 A CA 0.381 52.357 52.037 -0.101 0.000 1.445 229 A CB -1.793 17.212 19.000 0.008 0.000 1.074 229 A HN 0.406 nan 8.150 nan 0.000 0.621 230 D N 0.083 120.395 120.400 -0.147 0.000 2.478 230 D HA 0.480 5.129 4.640 0.016 0.000 0.274 230 D C 1.268 177.549 176.300 -0.031 0.000 1.234 230 D CA -0.054 53.917 54.000 -0.048 0.000 1.069 230 D CB 0.360 41.148 40.800 -0.020 0.000 1.113 230 D HN 0.081 nan 8.370 nan 0.000 0.571 231 A N -0.633 122.188 122.820 0.002 0.000 1.972 231 A HA -0.200 4.130 4.320 0.016 0.000 0.219 231 A C 2.118 179.699 177.584 -0.005 0.000 1.169 231 A CA 2.056 54.102 52.037 0.015 0.000 0.635 231 A CB -0.778 18.253 19.000 0.052 0.000 0.810 231 A HN 0.458 nan 8.150 nan 0.000 0.446 232 R N -0.439 120.032 120.500 -0.048 0.000 2.115 232 R HA -0.095 4.254 4.340 0.016 0.000 0.230 232 R C 1.217 177.302 176.300 -0.358 0.000 1.111 232 R CA 2.038 58.037 56.100 -0.168 0.000 0.976 232 R CB -0.703 29.422 30.300 -0.292 0.000 0.870 232 R HN 0.676 nan 8.270 nan 0.000 0.445 233 H N -3.000 115.903 119.070 -0.279 0.000 2.705 233 H HA 0.276 4.841 4.556 0.015 0.000 0.269 233 H C -0.974 174.113 175.328 -0.403 0.000 0.998 233 H CA 0.259 55.982 56.048 -0.542 0.000 1.193 233 H CB 0.492 29.430 29.762 -1.373 0.000 1.485 233 H HN 0.054 nan 8.280 nan 0.000 0.521 234 Y N 0.441 120.568 120.300 -0.288 0.000 2.442 234 Y HA 0.589 5.146 4.550 0.012 0.000 0.330 234 Y C -1.656 174.005 175.900 -0.398 0.000 1.100 234 Y CA -1.255 56.676 58.100 -0.281 0.000 1.034 234 Y CB 1.369 39.707 38.460 -0.204 0.000 1.285 234 Y HN 0.003 nan 8.280 nan 0.000 0.440 235 A N 4.536 126.926 122.820 -0.717 0.000 2.488 235 A HA 0.706 5.035 4.320 0.016 0.000 0.298 235 A C -2.229 174.870 177.584 -0.810 0.000 1.044 235 A CA -0.573 51.017 52.037 -0.744 0.000 0.693 235 A CB 0.708 18.842 19.000 -1.444 0.000 1.272 235 A HN 0.525 nan 8.150 nan 0.000 0.402 236 F N 1.676 121.424 119.950 -0.335 0.000 2.390 236 F HA 0.458 4.992 4.527 0.011 0.000 0.361 236 F C 1.355 176.939 175.800 -0.360 0.000 1.124 236 F CA 0.119 57.946 58.000 -0.287 0.000 1.149 236 F CB 1.653 40.580 39.000 -0.122 0.000 1.160 236 F HN 0.669 nan 8.300 nan 0.000 0.501 237 G N 3.148 111.784 108.800 -0.274 0.000 2.519 237 G HA2 0.518 4.488 3.960 0.016 0.000 0.306 237 G HA3 0.518 4.488 3.960 0.016 0.000 0.306 237 G C -0.637 174.194 174.900 -0.115 0.000 0.965 237 G CA -0.195 44.750 45.100 -0.258 0.000 1.291 237 G HN 0.825 nan 8.290 nan 0.000 0.450 238 A N 1.949 124.740 122.820 -0.049 0.000 2.455 238 A HA 0.737 5.066 4.320 0.016 0.000 0.300 238 A C 0.584 178.155 177.584 -0.021 0.000 1.040 238 A CA -0.036 51.979 52.037 -0.037 0.000 0.697 238 A CB 1.530 20.498 19.000 -0.054 0.000 1.265 238 A HN 1.068 nan 8.150 nan 0.000 0.407 239 S N -0.405 115.282 115.700 -0.021 0.000 2.604 239 S HA 0.159 4.638 4.470 0.016 0.000 0.235 239 S C 0.578 175.166 174.600 -0.021 0.000 1.043 239 S CA 0.671 58.865 58.200 -0.010 0.000 0.997 239 S CB 0.017 63.222 63.200 0.007 0.000 0.956 239 S HN 1.546 nan 8.310 nan 0.000 0.535 240 S N 0.615 116.294 115.700 -0.035 0.000 2.794 240 S HA 0.467 4.946 4.470 0.016 0.000 0.244 240 S C 0.206 174.770 174.600 -0.062 0.000 1.045 240 S CA -0.505 57.671 58.200 -0.039 0.000 1.114 240 S CB 0.454 63.636 63.200 -0.028 0.000 1.085 240 S HN 0.247 nan 8.310 nan 0.000 0.488 241 L N 0.353 121.527 121.223 -0.082 0.000 2.577 241 L HA 0.553 4.903 4.340 0.016 0.000 0.225 241 L C 1.589 178.393 176.870 -0.110 0.000 1.053 241 L CA 0.731 55.497 54.840 -0.124 0.000 0.866 241 L CB -0.298 41.643 42.059 -0.197 0.000 1.132 241 L HN 0.396 nan 8.230 nan 0.000 0.486 242 L N 0.752 121.927 121.223 -0.081 0.000 2.083 242 L HA -0.017 4.332 4.340 0.016 0.000 0.209 242 L C 2.455 179.294 176.870 -0.051 0.000 1.083 242 L CA 2.193 56.995 54.840 -0.063 0.000 0.752 242 L CB -0.982 41.054 42.059 -0.038 0.000 0.899 242 L HN 0.283 nan 8.230 nan 0.000 0.433 243 A N -1.673 121.121 122.820 -0.043 0.000 1.902 243 A HA -0.228 4.101 4.320 0.016 0.000 0.217 243 A C 2.526 180.087 177.584 -0.039 0.000 1.181 243 A CA 1.899 53.916 52.037 -0.034 0.000 0.623 243 A CB -1.163 17.821 19.000 -0.027 0.000 0.818 243 A HN 0.512 nan 8.150 nan 0.000 0.443 244 S N -0.510 115.160 115.700 -0.050 0.000 2.383 244 S HA -0.110 4.369 4.470 0.016 0.000 0.229 244 S C 1.918 176.483 174.600 -0.058 0.000 1.030 244 S CA 1.480 59.648 58.200 -0.053 0.000 1.002 244 S CB -0.505 62.656 63.200 -0.064 0.000 0.829 244 S HN 0.492 nan 8.310 nan 0.000 0.467 245 L N 0.720 121.900 121.223 -0.073 0.000 2.056 245 L HA -0.067 4.283 4.340 0.016 0.000 0.207 245 L C 2.431 179.274 176.870 -0.045 0.000 1.078 245 L CA 1.085 55.883 54.840 -0.071 0.000 0.749 245 L CB -0.584 41.420 42.059 -0.091 0.000 0.901 245 L HN 0.328 nan 8.230 nan 0.000 0.433 246 L N -0.114 121.086 121.223 -0.037 0.000 2.083 246 L HA -0.221 4.128 4.340 0.016 0.000 0.209 246 L C 2.740 179.597 176.870 -0.022 0.000 1.083 246 L CA 1.266 56.091 54.840 -0.025 0.000 0.752 246 L CB -0.464 41.583 42.059 -0.021 0.000 0.899 246 L HN 0.269 nan 8.230 nan 0.000 0.433 247 K N 0.461 120.846 120.400 -0.024 0.000 2.026 247 K HA -0.182 4.147 4.320 0.016 0.000 0.208 247 K C 2.113 178.702 176.600 -0.019 0.000 1.048 247 K CA 1.381 57.656 56.287 -0.020 0.000 0.929 247 K CB -0.081 32.406 32.500 -0.022 0.000 0.713 247 K HN 0.264 nan 8.250 nan 0.000 0.439 248 A N 1.177 123.983 122.820 -0.024 0.000 2.015 248 A HA 0.009 4.339 4.320 0.016 0.000 0.219 248 A C 1.223 178.797 177.584 -0.017 0.000 1.163 248 A CA 0.762 52.786 52.037 -0.022 0.000 0.646 248 A CB -0.263 18.719 19.000 -0.029 0.000 0.806 248 A HN 0.234 nan 8.150 nan 0.000 0.448 252 G N 0.000 108.793 108.800 -0.012 0.000 5.446 252 G HA2 0.000 3.969 3.960 0.016 0.000 0.244 252 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 252 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925