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 1y18_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGD DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.528 176.600 -0.121 0.000 1.382 1 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 2 V N 2.162 121.902 119.914 -0.291 0.000 2.540 2 V HA 0.089 4.209 4.120 0.000 0.000 0.297 2 V C 0.513 176.509 176.094 -0.164 0.000 1.024 2 V CA 0.883 63.002 62.300 -0.301 0.000 1.105 2 V CB 0.494 31.710 31.823 -1.012 0.000 0.938 2 V HN -0.000 nan 8.190 nan 0.000 0.482 3 K N 5.130 125.536 120.400 0.010 0.000 2.507 3 K HA 0.656 4.976 4.320 0.000 0.000 0.251 3 K C -1.474 175.169 176.600 0.071 0.000 0.943 3 K CA -0.659 55.642 56.287 0.023 0.000 0.794 3 K CB 1.821 34.321 32.500 -0.001 0.000 1.188 3 K HN 0.542 nan 8.250 nan 0.000 0.428 4 L N 4.962 126.228 121.223 0.071 0.000 2.343 4 L HA 0.497 4.837 4.340 0.000 0.000 0.278 4 L C -1.162 175.737 176.870 0.050 0.000 0.996 4 L CA -1.021 53.857 54.840 0.063 0.000 0.831 4 L CB 1.470 43.574 42.059 0.075 0.000 1.232 4 L HN 0.382 nan 8.230 nan 0.000 0.413 5 L N 3.367 124.602 121.223 0.019 0.000 2.342 5 L HA 0.491 4.831 4.340 0.000 0.000 0.276 5 L C -0.304 176.589 176.870 0.038 0.000 0.997 5 L CA -0.025 54.833 54.840 0.031 0.000 0.838 5 L CB 1.451 43.516 42.059 0.010 0.000 1.224 5 L HN 0.448 nan 8.230 nan 0.000 0.416 6 E N 2.258 122.506 120.200 0.079 0.000 2.318 6 E HA 0.793 5.143 4.350 0.000 0.000 0.265 6 E C -0.643 176.019 176.600 0.102 0.000 1.069 6 E CA -0.260 56.216 56.400 0.126 0.000 0.893 6 E CB 1.354 31.172 29.700 0.197 0.000 1.076 6 E HN 0.667 nan 8.360 nan 0.000 0.414 7 S N -0.897 114.872 115.700 0.115 0.000 2.587 7 S HA 0.682 5.152 4.470 0.000 0.000 0.269 7 S C 0.430 175.059 174.600 0.048 0.000 1.154 7 S CA -0.545 57.693 58.200 0.064 0.000 0.824 7 S CB 1.491 64.718 63.200 0.044 0.000 1.118 7 S HN 0.955 nan 8.310 nan 0.000 0.462 8 G N -0.293 108.510 108.800 0.006 0.000 2.201 8 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 8 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 8 G C 0.677 175.536 174.900 -0.069 0.000 0.994 8 G CA 0.153 45.233 45.100 -0.033 0.000 0.644 8 G HN 1.560 nan 8.290 nan 0.000 0.508 9 G N -0.292 108.479 108.800 -0.048 0.000 2.712 9 G HA2 0.717 4.677 3.960 0.000 0.000 0.258 9 G HA3 0.717 4.677 3.960 0.000 0.000 0.258 9 G C 0.744 175.604 174.900 -0.067 0.000 1.241 9 G CA 1.195 46.259 45.100 -0.060 0.000 0.923 9 G HN 1.913 nan 8.290 nan 0.000 0.548 10 G N -1.851 106.908 108.800 -0.068 0.000 2.359 10 G HA2 0.407 4.367 3.960 0.000 0.000 0.303 10 G HA3 0.407 4.367 3.960 0.000 0.000 0.303 10 G C -1.358 173.497 174.900 -0.075 0.000 1.293 10 G CA -0.360 44.693 45.100 -0.079 0.000 0.964 10 G HN 1.312 nan 8.290 nan 0.000 0.531 11 L N 0.977 122.155 121.223 -0.075 0.000 2.367 11 L HA 0.788 5.128 4.340 0.000 0.000 0.275 11 L C 0.655 177.512 176.870 -0.021 0.000 1.129 11 L CA 0.669 55.480 54.840 -0.049 0.000 0.839 11 L CB 0.537 42.576 42.059 -0.034 0.000 1.133 11 L HN 1.820 nan 8.230 nan 0.000 0.453 12 A N 4.792 127.611 122.820 -0.002 0.000 2.479 12 A HA 0.630 4.950 4.320 0.000 0.000 0.296 12 A C -0.977 176.623 177.584 0.026 0.000 1.121 12 A CA -0.667 51.367 52.037 -0.006 0.000 0.743 12 A CB 1.229 20.206 19.000 -0.038 0.000 1.323 12 A HN 0.685 nan 8.150 nan 0.000 0.415 13 Q N 1.386 121.196 119.800 0.016 0.000 2.241 13 Q HA 0.375 4.715 4.340 0.000 0.000 0.254 13 Q C -2.329 173.684 176.000 0.023 0.000 0.917 13 Q CA -1.983 53.838 55.803 0.029 0.000 0.919 13 Q CB 1.589 30.338 28.738 0.019 0.000 1.237 13 Q HN 0.530 nan 8.270 nan 0.000 0.434 14 P HA -0.102 nan 4.420 nan 0.000 0.265 14 P C 0.477 177.788 177.300 0.018 0.000 1.187 14 P CA 1.045 64.164 63.100 0.032 0.000 0.766 14 P CB 0.596 32.320 31.700 0.040 0.000 0.820 15 G N 1.351 110.160 108.800 0.015 0.000 2.225 15 G HA2 -0.191 3.769 3.960 0.000 0.000 0.254 15 G HA3 -0.191 3.769 3.960 0.000 0.000 0.254 15 G C 0.562 175.456 174.900 -0.009 0.000 0.988 15 G CA 0.126 45.230 45.100 0.005 0.000 0.625 15 G HN 0.912 nan 8.290 nan 0.000 0.527 16 G N -0.480 108.311 108.800 -0.015 0.000 2.535 16 G HA2 0.621 4.581 3.960 0.000 0.000 0.282 16 G HA3 0.621 4.581 3.960 0.000 0.000 0.282 16 G C 0.024 174.888 174.900 -0.059 0.000 1.350 16 G CA 0.744 45.824 45.100 -0.034 0.000 1.039 16 G HN 0.942 nan 8.290 nan 0.000 0.509 17 S N -1.544 114.108 115.700 -0.079 0.000 2.634 17 S HA 0.730 5.200 4.470 0.000 0.000 0.296 17 S C -1.399 173.116 174.600 -0.142 0.000 1.104 17 S CA -0.413 57.716 58.200 -0.120 0.000 0.920 17 S CB 1.867 65.000 63.200 -0.112 0.000 1.111 17 S HN 0.700 nan 8.310 nan 0.000 0.493 18 L N 1.749 122.853 121.223 -0.198 0.000 2.545 18 L HA 0.563 4.903 4.340 0.000 0.000 0.258 18 L C -1.573 175.141 176.870 -0.259 0.000 0.942 18 L CA -0.324 54.389 54.840 -0.211 0.000 0.855 18 L CB 1.813 43.732 42.059 -0.234 0.000 1.374 18 L HN 0.668 nan 8.230 nan 0.000 0.411 19 K N 4.994 125.271 120.400 -0.205 0.000 2.339 19 K HA 0.674 4.994 4.320 0.000 0.000 0.264 19 K C -1.479 175.024 176.600 -0.161 0.000 0.986 19 K CA -0.564 55.607 56.287 -0.194 0.000 0.866 19 K CB 0.879 33.299 32.500 -0.134 0.000 1.103 19 K HN 0.730 nan 8.250 nan 0.000 0.441 20 L N 2.331 123.411 121.223 -0.238 0.000 2.360 20 L HA 0.488 4.828 4.340 0.000 0.000 0.271 20 L C -0.166 176.739 176.870 0.058 0.000 1.057 20 L CA -0.766 53.978 54.840 -0.161 0.000 0.803 20 L CB 1.872 43.705 42.059 -0.377 0.000 1.207 20 L HN 0.661 nan 8.230 nan 0.000 0.445 21 S N -0.002 115.819 115.700 0.201 0.000 2.599 21 S HA 0.578 5.048 4.470 0.000 0.000 0.287 21 S C -1.260 173.483 174.600 0.239 0.000 1.105 21 S CA -0.671 57.678 58.200 0.248 0.000 0.899 21 S CB 2.267 65.598 63.200 0.219 0.000 1.100 21 S HN 0.693 nan 8.310 nan 0.000 0.482 22 c N 1.934 120.572 118.600 0.063 0.000 2.551 22 c HA 0.819 5.389 4.570 0.000 0.000 0.332 22 c C -0.318 173.678 174.090 -0.156 0.000 1.139 22 c CA -0.248 56.066 56.329 -0.025 0.000 1.328 22 c CB -0.282 42.157 42.510 -0.119 0.000 1.903 22 c HN 1.060 nan 8.230 nan 0.000 0.459 23 A N 4.296 127.041 122.820 -0.125 0.000 2.276 23 A HA 0.872 5.192 4.320 0.000 0.000 0.316 23 A C -0.001 177.471 177.584 -0.187 0.000 1.229 23 A CA 0.116 52.039 52.037 -0.189 0.000 0.851 23 A CB 0.787 19.715 19.000 -0.120 0.000 1.165 23 A HN 1.797 nan 8.150 nan 0.000 0.513 24 A N 1.998 124.624 122.820 -0.325 0.000 2.356 24 A HA 0.945 5.265 4.320 0.000 0.000 0.323 24 A C 0.032 177.432 177.584 -0.306 0.000 1.119 24 A CA 0.091 51.989 52.037 -0.231 0.000 0.790 24 A CB 1.172 20.053 19.000 -0.199 0.000 1.273 24 A HN 2.269 nan 8.150 nan 0.000 0.452 25 S N -0.893 114.691 115.700 -0.194 0.000 2.578 25 S HA 0.674 5.144 4.470 0.000 0.000 0.272 25 S C 0.251 174.811 174.600 -0.067 0.000 1.145 25 S CA 0.186 58.262 58.200 -0.207 0.000 0.835 25 S CB 0.878 64.001 63.200 -0.129 0.000 1.104 25 S HN 2.680 nan 8.310 nan 0.000 0.458 26 G N 0.103 108.860 108.800 -0.073 0.000 2.176 26 G HA2 0.023 3.983 3.960 0.000 0.000 0.232 26 G HA3 0.023 3.983 3.960 0.000 0.000 0.232 26 G C -0.217 174.767 174.900 0.141 0.000 0.986 26 G CA 0.515 45.631 45.100 0.027 0.000 0.643 26 G HN 2.115 nan 8.290 nan 0.000 0.522 27 F N -1.889 118.005 119.950 -0.093 0.000 2.719 27 F HA 0.663 5.190 4.527 0.000 0.000 0.309 27 F C -0.856 174.946 175.800 0.003 0.000 1.138 27 F CA -1.689 56.258 58.000 -0.088 0.000 0.943 27 F CB 0.683 39.528 39.000 -0.258 0.000 1.304 27 F HN -0.088 nan 8.300 nan 0.000 0.445 28 D N 2.370 122.864 120.400 0.156 0.000 2.540 28 D HA -0.007 4.633 4.640 0.000 0.000 0.237 28 D C 1.084 177.486 176.300 0.170 0.000 1.181 28 D CA 0.221 54.295 54.000 0.123 0.000 1.119 28 D CB -0.393 40.539 40.800 0.220 0.000 1.119 28 D HN 0.579 nan 8.370 nan 0.000 0.498 29 F N 3.244 122.965 119.950 -0.383 0.000 2.111 29 F HA -0.274 4.253 4.527 0.000 0.000 0.300 29 F C 2.243 178.088 175.800 0.076 0.000 1.088 29 F CA 1.699 59.538 58.000 -0.269 0.000 1.243 29 F CB -0.034 38.727 39.000 -0.399 0.000 0.996 29 F HN 0.301 nan 8.300 nan 0.000 0.483 30 R N 0.027 120.584 120.500 0.095 0.000 2.249 30 R HA -0.115 4.225 4.340 0.000 0.000 0.230 30 R C 1.862 178.157 176.300 -0.009 0.000 1.121 30 R CA 1.211 57.321 56.100 0.016 0.000 0.997 30 R CB -0.149 30.183 30.300 0.053 0.000 0.867 30 R HN 0.291 nan 8.270 nan 0.000 0.465 31 R N -1.352 119.215 120.500 0.112 0.000 2.362 31 R HA 0.103 4.443 4.340 0.000 0.000 0.227 31 R C -0.602 175.695 176.300 -0.006 0.000 0.905 31 R CA 0.013 56.151 56.100 0.063 0.000 1.067 31 R CB 0.628 30.989 30.300 0.102 0.000 1.078 31 R HN 0.068 nan 8.270 nan 0.000 0.516 32 Y N -1.224 119.064 120.300 -0.021 0.000 2.509 32 Y HA 0.246 4.796 4.550 0.000 0.000 0.341 32 Y C -0.122 175.737 175.900 -0.068 0.000 1.038 32 Y CA -1.329 56.793 58.100 0.036 0.000 1.089 32 Y CB 0.816 39.349 38.460 0.120 0.000 1.241 32 Y HN -0.111 nan 8.280 nan 0.000 0.468 33 W N 3.525 124.818 121.300 -0.011 0.000 2.251 33 W HA 0.488 5.148 4.660 0.000 0.000 0.329 33 W C -0.546 175.959 176.519 -0.025 0.000 1.234 33 W CA -0.325 56.976 57.345 -0.074 0.000 1.228 33 W CB 0.564 29.991 29.460 -0.056 0.000 1.135 33 W HN 0.119 nan 8.180 nan 0.000 0.576 34 M N 2.078 121.767 119.600 0.147 0.000 2.602 34 M HA 0.494 4.974 4.480 0.000 0.000 0.312 34 M C -0.407 175.939 176.300 0.077 0.000 1.181 34 M CA -0.747 54.586 55.300 0.055 0.000 0.910 34 M CB 1.715 34.303 32.600 -0.020 0.000 1.723 34 M HN 0.258 nan 8.290 nan 0.000 0.459 35 T N 0.514 115.031 114.554 -0.061 0.000 2.903 35 T HA 0.617 4.967 4.350 0.000 0.000 0.299 35 T C -1.688 172.870 174.700 -0.236 0.000 1.093 35 T CA -0.450 61.632 62.100 -0.030 0.000 1.002 35 T CB 1.465 70.367 68.868 0.057 0.000 1.127 35 T HN 0.563 nan 8.240 nan 0.000 0.488 36 W N 1.397 122.677 121.300 -0.034 0.000 2.587 36 W HA 0.694 5.354 4.660 0.000 0.000 0.324 36 W C -1.017 175.509 176.519 0.011 0.000 1.040 36 W CA -0.540 56.821 57.345 0.026 0.000 1.222 36 W CB 1.589 31.100 29.460 0.085 0.000 1.381 36 W HN 0.356 nan 8.180 nan 0.000 0.483 37 V N 4.248 124.371 119.914 0.348 0.000 2.760 37 V HA 0.610 4.730 4.120 0.000 0.000 0.309 37 V C -0.254 176.084 176.094 0.406 0.000 1.077 37 V CA -1.286 61.218 62.300 0.340 0.000 0.910 37 V CB 1.878 33.879 31.823 0.297 0.000 1.008 37 V HN 0.606 nan 8.190 nan 0.000 0.424 38 R N 2.901 123.538 120.500 0.229 0.000 2.919 38 R HA 0.849 5.189 4.340 0.000 0.000 0.260 38 R C -1.065 175.288 176.300 0.088 0.000 1.067 38 R CA -0.958 55.101 56.100 -0.068 0.000 1.003 38 R CB 2.299 32.248 30.300 -0.586 0.000 1.192 38 R HN 0.631 nan 8.270 nan 0.000 0.488 39 Q N 1.314 121.110 119.800 -0.007 0.000 2.350 39 Q HA 0.444 4.785 4.340 0.000 0.000 0.255 39 Q C -1.555 174.460 176.000 0.025 0.000 0.951 39 Q CA -0.509 55.362 55.803 0.112 0.000 0.751 39 Q CB 2.127 31.054 28.738 0.315 0.000 1.296 39 Q HN 0.843 nan 8.270 nan 0.000 0.453 40 A N 4.527 127.364 122.820 0.027 0.000 2.332 40 A HA 0.631 4.951 4.320 0.000 0.000 0.258 40 A C -2.365 175.258 177.584 0.065 0.000 1.087 40 A CA -1.233 50.827 52.037 0.038 0.000 0.802 40 A CB -0.035 18.994 19.000 0.048 0.000 1.042 40 A HN 0.581 nan 8.150 nan 0.000 0.489 41 P HA 0.211 nan 4.420 nan 0.000 0.262 41 P C 0.876 178.224 177.300 0.079 0.000 1.182 41 P CA 1.944 65.095 63.100 0.086 0.000 0.761 41 P CB 0.422 32.187 31.700 0.109 0.000 0.795 42 G N 1.308 110.153 108.800 0.075 0.000 2.203 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 42 G C 0.201 175.136 174.900 0.058 0.000 1.012 42 G CA 0.205 45.343 45.100 0.064 0.000 0.749 42 G HN 0.539 nan 8.290 nan 0.000 0.512 43 K N -0.914 119.524 120.400 0.063 0.000 2.409 43 K HA 0.682 5.002 4.320 0.000 0.000 0.252 43 K C 0.790 177.430 176.600 0.067 0.000 1.036 43 K CA -0.123 56.200 56.287 0.061 0.000 0.871 43 K CB 1.801 34.339 32.500 0.063 0.000 1.374 43 K HN 0.246 nan 8.250 nan 0.000 0.459 44 G N 0.240 109.080 108.800 0.067 0.000 2.583 44 G HA2 0.470 4.430 3.960 0.000 0.000 0.280 44 G HA3 0.470 4.430 3.960 0.000 0.000 0.280 44 G C -0.227 174.737 174.900 0.107 0.000 1.376 44 G CA -0.747 44.396 45.100 0.072 0.000 1.043 44 G HN 0.365 nan 8.290 nan 0.000 0.538 45 L N -0.315 120.984 121.223 0.126 0.000 2.452 45 L HA 0.404 4.744 4.340 0.000 0.000 0.267 45 L C 0.359 177.346 176.870 0.195 0.000 1.188 45 L CA 0.031 54.992 54.840 0.202 0.000 0.821 45 L CB 0.781 42.987 42.059 0.245 0.000 1.102 45 L HN 0.543 nan 8.230 nan 0.000 0.470 46 E N 1.184 121.520 120.200 0.228 0.000 2.274 46 E HA 0.128 4.478 4.350 0.000 0.000 0.269 46 E C -1.699 175.072 176.600 0.285 0.000 0.891 46 E CA -0.749 55.779 56.400 0.213 0.000 0.784 46 E CB 1.243 31.022 29.700 0.131 0.000 1.225 46 E HN 0.475 nan 8.360 nan 0.000 0.412 47 W N 6.884 128.252 121.300 0.114 0.000 2.303 47 W HA 0.219 4.879 4.660 0.000 0.000 0.318 47 W C -0.033 176.564 176.519 0.129 0.000 1.362 47 W CA 0.019 57.438 57.345 0.123 0.000 1.234 47 W CB 0.500 30.014 29.460 0.090 0.000 1.248 47 W HN 0.670 nan 8.180 nan 0.000 0.546 48 I N 4.537 124.927 120.570 -0.299 0.000 2.556 48 I HA 0.345 4.515 4.170 0.000 0.000 0.251 48 I C 1.389 177.053 176.117 -0.755 0.000 1.105 48 I CA 0.857 61.984 61.300 -0.288 0.000 1.436 48 I CB -0.389 37.687 38.000 0.126 0.000 1.139 48 I HN 0.576 nan 8.210 nan 0.000 0.438 49 G N 0.769 108.789 108.800 -1.301 0.000 2.321 49 G HA2 0.314 4.274 3.960 0.000 0.000 0.298 49 G HA3 0.314 4.274 3.960 0.000 0.000 0.298 49 G C -2.410 172.194 174.900 -0.492 0.000 1.385 49 G CA -0.598 43.696 45.100 -1.344 0.000 0.856 49 G HN 0.185 nan 8.290 nan 0.000 0.584 50 D N -1.294 119.068 120.400 -0.062 0.000 2.559 50 D HA 0.823 5.463 4.640 0.000 0.000 0.250 50 D C -0.154 176.259 176.300 0.188 0.000 1.135 50 D CA -0.649 53.495 54.000 0.239 0.000 0.955 50 D CB 2.113 43.245 40.800 0.553 0.000 1.442 50 D HN 0.783 nan 8.370 nan 0.000 0.471 51 I N -1.468 119.201 120.570 0.165 0.000 3.631 51 I HA 0.432 4.602 4.170 0.000 0.000 0.294 51 I C -2.173 173.641 176.117 -0.505 0.000 1.154 51 I CA -2.630 58.601 61.300 -0.113 0.000 1.092 51 I CB 2.345 40.304 38.000 -0.070 0.000 1.367 51 I HN 0.168 nan 8.210 nan 0.000 0.470 52 P HA -0.046 nan 4.420 nan 0.000 0.212 52 P C 0.073 177.196 177.300 -0.295 0.000 1.179 52 P CA 1.178 64.022 63.100 -0.427 0.000 0.898 52 P CB -0.072 31.432 31.700 -0.326 0.000 0.775 53 D N -0.925 119.312 120.400 -0.271 0.000 2.338 53 D HA -0.010 4.630 4.640 0.000 0.000 0.239 53 D C -0.019 176.188 176.300 -0.154 0.000 1.095 53 D CA 0.457 54.355 54.000 -0.170 0.000 0.888 53 D CB -0.685 40.033 40.800 -0.137 0.000 0.899 53 D HN -0.018 nan 8.370 nan 0.000 0.525 54 S N -0.424 115.153 115.700 -0.204 0.000 3.257 54 S HA -0.294 4.176 4.470 0.000 0.000 0.300 54 S C 1.157 175.684 174.600 -0.120 0.000 1.275 54 S CA 1.103 59.215 58.200 -0.146 0.000 1.023 54 S CB -1.517 61.648 63.200 -0.058 0.000 1.180 54 S HN 0.483 nan 8.310 nan 0.000 0.660 55 R N 0.619 121.031 120.500 -0.146 0.000 2.275 55 R HA 0.085 4.425 4.340 0.000 0.000 0.199 55 R C -0.005 176.249 176.300 -0.077 0.000 0.989 55 R CA 1.006 57.052 56.100 -0.090 0.000 1.016 55 R CB 0.280 30.534 30.300 -0.077 0.000 0.918 55 R HN 0.373 nan 8.270 nan 0.000 0.473 56 T N 0.607 115.073 114.554 -0.146 0.000 2.840 56 T HA 0.487 4.837 4.350 0.000 0.000 0.287 56 T C -0.631 174.017 174.700 -0.086 0.000 0.991 56 T CA -0.440 61.617 62.100 -0.071 0.000 0.964 56 T CB 1.688 70.544 68.868 -0.021 0.000 0.954 56 T HN -0.025 nan 8.240 nan 0.000 0.438 57 I N 3.940 124.511 120.570 0.001 0.000 2.497 57 I HA 0.343 4.513 4.170 0.000 0.000 0.284 57 I C -0.629 175.439 176.117 -0.081 0.000 1.060 57 I CA -0.959 60.297 61.300 -0.074 0.000 1.071 57 I CB 1.571 39.514 38.000 -0.094 0.000 1.216 57 I HN 0.447 nan 8.210 nan 0.000 0.442 58 N N 5.817 124.503 118.700 -0.023 0.000 2.473 58 N HA 0.521 5.261 4.740 0.000 0.000 0.291 58 N C -1.247 174.134 175.510 -0.215 0.000 1.083 58 N CA -0.293 52.822 53.050 0.109 0.000 0.951 58 N CB 1.902 40.659 38.487 0.451 0.000 1.164 58 N HN 0.357 nan 8.380 nan 0.000 0.480 59 Y N -0.055 120.317 120.300 0.120 0.000 2.570 59 Y HA 0.326 4.876 4.550 0.000 0.000 0.345 59 Y C 0.738 176.658 175.900 0.034 0.000 1.014 59 Y CA -1.119 56.927 58.100 -0.090 0.000 1.063 59 Y CB 1.475 39.922 38.460 -0.022 0.000 1.272 59 Y HN 0.307 nan 8.280 nan 0.000 0.477 60 M N 4.586 124.232 119.600 0.078 0.000 2.217 60 M HA 0.200 4.680 4.480 0.000 0.000 0.352 60 M C -2.034 174.352 176.300 0.142 0.000 1.376 60 M CA -1.136 54.294 55.300 0.217 0.000 1.107 60 M CB 1.022 33.673 32.600 0.084 0.000 1.723 60 M HN 0.402 nan 8.290 nan 0.000 0.461 61 P HA -0.281 nan 4.420 nan 0.000 0.224 61 P C 1.068 178.390 177.300 0.038 0.000 1.130 61 P CA 2.686 65.847 63.100 0.103 0.000 0.976 61 P CB -0.030 31.725 31.700 0.092 0.000 0.781 62 S N -0.137 115.565 115.700 0.003 0.000 2.404 62 S HA -0.165 4.305 4.470 0.000 0.000 0.216 62 S C 1.824 176.367 174.600 -0.095 0.000 1.039 62 S CA 1.479 59.654 58.200 -0.041 0.000 1.062 62 S CB -1.660 61.507 63.200 -0.056 0.000 1.046 62 S HN 0.126 nan 8.310 nan 0.000 0.415 63 L N 2.474 123.567 121.223 -0.217 0.000 2.642 63 L HA -0.016 4.325 4.340 0.000 0.000 0.236 63 L C 2.278 179.010 176.870 -0.230 0.000 1.169 63 L CA 0.532 55.155 54.840 -0.362 0.000 0.851 63 L CB -0.808 40.548 42.059 -1.171 0.000 0.968 63 L HN 0.379 nan 8.230 nan 0.000 0.453 64 K N 1.503 121.804 120.400 -0.165 0.000 2.189 64 K HA -0.268 4.052 4.320 0.000 0.000 0.207 64 K C 1.146 177.510 176.600 -0.394 0.000 1.046 64 K CA 2.445 58.587 56.287 -0.242 0.000 0.928 64 K CB 0.033 32.502 32.500 -0.052 0.000 0.720 64 K HN 0.624 nan 8.250 nan 0.000 0.458 65 D N -0.750 119.535 120.400 -0.191 0.000 2.463 65 D HA -0.082 4.558 4.640 0.000 0.000 0.237 65 D C 1.250 177.515 176.300 -0.058 0.000 1.013 65 D CA 0.399 54.321 54.000 -0.130 0.000 0.910 65 D CB -0.138 40.624 40.800 -0.063 0.000 1.080 65 D HN 0.321 nan 8.370 nan 0.000 0.498 66 K N -0.339 120.096 120.400 0.059 0.000 2.487 66 K HA 0.131 4.451 4.320 0.000 0.000 0.192 66 K C -0.632 176.124 176.600 0.258 0.000 1.027 66 K CA 0.107 56.490 56.287 0.160 0.000 1.054 66 K CB -0.045 32.602 32.500 0.245 0.000 0.824 66 K HN 0.031 nan 8.250 nan 0.000 0.510 67 F N 1.514 121.344 119.950 -0.199 0.000 2.529 67 F HA 0.504 5.032 4.527 0.000 0.000 0.320 67 F C -0.408 175.257 175.800 -0.225 0.000 1.118 67 F CA -1.672 56.225 58.000 -0.172 0.000 0.915 67 F CB 1.594 40.541 39.000 -0.089 0.000 1.161 67 F HN -0.161 nan 8.300 nan 0.000 0.445 68 I N 5.117 125.689 120.570 0.004 0.000 2.478 68 I HA 0.426 4.596 4.170 0.000 0.000 0.287 68 I C -0.815 175.405 176.117 0.171 0.000 1.042 68 I CA -0.449 60.917 61.300 0.111 0.000 1.067 68 I CB 1.944 39.949 38.000 0.007 0.000 1.233 68 I HN 0.387 nan 8.210 nan 0.000 0.431 69 I N 5.371 126.146 120.570 0.342 0.000 2.498 69 I HA 0.558 4.728 4.170 0.000 0.000 0.301 69 I C 0.080 176.322 176.117 0.208 0.000 0.984 69 I CA -0.062 61.373 61.300 0.225 0.000 1.204 69 I CB 1.932 40.046 38.000 0.190 0.000 1.362 69 I HN 0.672 nan 8.210 nan 0.000 0.471 70 S N 5.068 120.920 115.700 0.254 0.000 2.615 70 S HA 0.808 5.278 4.470 0.000 0.000 0.269 70 S C -0.970 173.829 174.600 0.331 0.000 1.161 70 S CA -1.169 57.179 58.200 0.247 0.000 0.817 70 S CB 2.509 65.844 63.200 0.225 0.000 1.131 70 S HN 0.816 nan 8.310 nan 0.000 0.467 71 R N -0.345 120.330 120.500 0.293 0.000 2.734 71 R HA 0.714 5.055 4.340 0.000 0.000 0.271 71 R C -2.384 174.095 176.300 0.299 0.000 1.021 71 R CA -0.734 55.545 56.100 0.297 0.000 0.893 71 R CB 1.391 31.834 30.300 0.237 0.000 1.244 71 R HN 0.572 nan 8.270 nan 0.000 0.464 72 D N 0.786 121.365 120.400 0.299 0.000 2.375 72 D HA 0.223 4.863 4.640 0.000 0.000 0.259 72 D C -0.316 176.101 176.300 0.194 0.000 1.235 72 D CA -0.504 53.633 54.000 0.228 0.000 0.924 72 D CB 1.025 41.981 40.800 0.259 0.000 1.143 72 D HN 0.529 nan 8.370 nan 0.000 0.529 73 N N 1.780 120.612 118.700 0.221 0.000 2.272 73 N HA -0.144 4.597 4.740 0.000 0.000 0.185 73 N C 1.611 177.195 175.510 0.123 0.000 1.014 73 N CA 1.052 54.261 53.050 0.263 0.000 0.870 73 N CB 0.057 38.643 38.487 0.165 0.000 0.975 73 N HN 0.515 nan 8.380 nan 0.000 0.433 74 A N 0.722 123.583 122.820 0.068 0.000 1.969 74 A HA -0.058 4.263 4.320 0.000 0.000 0.218 74 A C 1.726 179.299 177.584 -0.019 0.000 1.169 74 A CA 1.244 53.294 52.037 0.022 0.000 0.635 74 A CB -0.079 18.934 19.000 0.023 0.000 0.810 74 A HN 0.230 nan 8.150 nan 0.000 0.445 75 K N -0.581 119.800 120.400 -0.032 0.000 2.440 75 K HA 0.151 4.471 4.320 0.000 0.000 0.206 75 K C -0.395 176.056 176.600 -0.248 0.000 1.025 75 K CA -0.179 56.053 56.287 -0.091 0.000 1.135 75 K CB 0.267 32.754 32.500 -0.022 0.000 0.856 75 K HN 0.332 nan 8.250 nan 0.000 0.502 76 N N 1.356 119.833 118.700 -0.371 0.000 2.699 76 N HA -0.169 4.571 4.740 0.000 0.000 0.256 76 N C -1.424 173.384 175.510 -1.170 0.000 0.993 76 N CA 0.897 53.367 53.050 -0.967 0.000 0.759 76 N CB -1.014 37.067 38.487 -0.677 0.000 0.906 76 N HN 0.106 nan 8.380 nan 0.000 0.541 77 S N -0.363 114.828 115.700 -0.849 0.000 2.568 77 S HA 0.775 5.246 4.470 0.000 0.000 0.293 77 S C -0.692 173.651 174.600 -0.428 0.000 1.089 77 S CA -0.795 57.029 58.200 -0.626 0.000 0.945 77 S CB 2.684 65.602 63.200 -0.470 0.000 1.077 77 S HN 0.266 nan 8.310 nan 0.000 0.485 78 L N 2.306 123.267 121.223 -0.437 0.000 2.386 78 L HA 0.687 5.027 4.340 0.000 0.000 0.271 78 L C -2.088 174.671 176.870 -0.186 0.000 0.993 78 L CA -0.303 54.474 54.840 -0.104 0.000 0.819 78 L CB 1.094 43.220 42.059 0.111 0.000 1.294 78 L HN 0.685 nan 8.230 nan 0.000 0.414 79 Y N 4.601 125.147 120.300 0.410 0.000 2.524 79 Y HA 0.744 5.294 4.550 0.000 0.000 0.344 79 Y C -0.868 175.052 175.900 0.034 0.000 1.012 79 Y CA -0.956 57.283 58.100 0.233 0.000 1.068 79 Y CB 2.019 40.527 38.460 0.081 0.000 1.249 79 Y HN 0.485 nan 8.280 nan 0.000 0.468 80 L N 2.821 123.905 121.223 -0.231 0.000 2.446 80 L HA 0.532 4.872 4.340 0.000 0.000 0.268 80 L C -1.093 175.499 176.870 -0.463 0.000 0.975 80 L CA -0.599 53.848 54.840 -0.654 0.000 0.848 80 L CB 1.521 42.603 42.059 -1.629 0.000 1.225 80 L HN 0.685 nan 8.230 nan 0.000 0.410 81 Q N 4.340 123.941 119.800 -0.330 0.000 2.222 81 Q HA 0.868 5.208 4.340 0.000 0.000 0.252 81 Q C -1.850 173.881 176.000 -0.448 0.000 0.926 81 Q CA -0.181 55.437 55.803 -0.309 0.000 0.899 81 Q CB 1.524 30.153 28.738 -0.181 0.000 1.250 81 Q HN 0.732 nan 8.270 nan 0.000 0.441 82 L N 3.159 124.387 121.223 0.009 0.000 2.705 82 L HA 0.507 4.848 4.340 0.000 0.000 0.260 82 L C -0.871 176.030 176.870 0.052 0.000 0.921 82 L CA -0.474 54.384 54.840 0.030 0.000 0.948 82 L CB 2.064 44.119 42.059 -0.007 0.000 1.427 82 L HN 0.645 nan 8.230 nan 0.000 0.432 83 R N 0.222 120.770 120.500 0.081 0.000 2.892 83 R HA 0.452 4.792 4.340 0.000 0.000 0.265 83 R C 1.019 177.375 176.300 0.094 0.000 1.025 83 R CA -0.346 55.801 56.100 0.077 0.000 0.982 83 R CB 1.980 32.325 30.300 0.075 0.000 1.185 83 R HN 0.723 nan 8.270 nan 0.000 0.484 84 S N 0.512 116.264 115.700 0.088 0.000 2.402 84 S HA -0.261 4.209 4.470 0.000 0.000 0.233 84 S C 1.375 176.041 174.600 0.110 0.000 1.030 84 S CA 1.878 60.138 58.200 0.101 0.000 1.003 84 S CB -0.487 62.768 63.200 0.092 0.000 0.813 84 S HN 0.780 nan 8.310 nan 0.000 0.477 85 E N 1.732 121.992 120.200 0.101 0.000 2.333 85 E HA -0.140 4.210 4.350 0.000 0.000 0.198 85 E C 0.872 177.552 176.600 0.134 0.000 1.007 85 E CA 1.237 57.697 56.400 0.101 0.000 0.845 85 E CB -0.399 29.351 29.700 0.083 0.000 0.766 85 E HN 0.495 nan 8.360 nan 0.000 0.507 86 D N 0.820 121.323 120.400 0.172 0.000 2.340 86 D HA 0.040 4.680 4.640 0.000 0.000 0.220 86 D C -0.159 176.313 176.300 0.285 0.000 1.039 86 D CA 0.233 54.394 54.000 0.268 0.000 0.866 86 D CB 0.237 41.208 40.800 0.285 0.000 0.913 86 D HN 0.016 nan 8.370 nan 0.000 0.523 87 S N 0.761 116.575 115.700 0.191 0.000 2.498 87 S HA 0.463 4.933 4.470 0.000 0.000 0.281 87 S C 0.311 174.998 174.600 0.144 0.000 1.265 87 S CA -0.283 58.022 58.200 0.176 0.000 1.071 87 S CB 1.063 64.348 63.200 0.141 0.000 0.894 87 S HN 0.357 nan 8.310 nan 0.000 0.491 88 A N 3.221 126.136 122.820 0.158 0.000 2.490 88 A HA 0.533 4.853 4.320 0.000 0.000 0.292 88 A C -1.725 175.841 177.584 -0.031 0.000 1.047 88 A CA -0.835 51.194 52.037 -0.014 0.000 0.632 88 A CB 0.491 19.369 19.000 -0.203 0.000 1.323 88 A HN 0.616 nan 8.150 nan 0.000 0.448 89 L N 1.276 122.402 121.223 -0.162 0.000 2.265 89 L HA 0.460 4.800 4.340 0.000 0.000 0.288 89 L C -1.366 175.193 176.870 -0.519 0.000 1.058 89 L CA -0.337 54.359 54.840 -0.239 0.000 0.809 89 L CB 0.589 42.491 42.059 -0.261 0.000 1.179 89 L HN 0.679 nan 8.230 nan 0.000 0.429 90 Y N 3.534 123.673 120.300 -0.267 0.000 2.367 90 Y HA 0.329 4.879 4.550 0.000 0.000 0.342 90 Y C -0.459 175.402 175.900 -0.065 0.000 0.979 90 Y CA -0.377 57.681 58.100 -0.070 0.000 1.161 90 Y CB 0.613 39.133 38.460 0.100 0.000 1.155 90 Y HN 0.315 nan 8.280 nan 0.000 0.503 91 Y N 1.583 122.139 120.300 0.427 0.000 2.361 91 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 91 Y C 0.140 176.054 175.900 0.023 0.000 1.101 91 Y CA -1.336 56.930 58.100 0.277 0.000 1.137 91 Y CB 1.184 39.846 38.460 0.337 0.000 1.207 91 Y HN 0.580 nan 8.280 nan 0.000 0.463 92 c N 4.794 123.351 118.600 -0.071 0.000 2.285 92 c HA 0.848 5.418 4.570 0.000 0.000 0.335 92 c C -0.632 173.253 174.090 -0.342 0.000 1.267 92 c CA -0.414 55.559 56.329 -0.595 0.000 1.762 92 c CB -1.494 40.721 42.510 -0.491 0.000 2.365 92 c HN 0.621 nan 8.230 nan 0.000 0.527 93 V N 7.215 126.850 119.914 -0.465 0.000 2.656 93 V HA 0.554 4.674 4.120 0.000 0.000 0.307 93 V C -0.049 175.865 176.094 -0.300 0.000 1.051 93 V CA -0.694 61.310 62.300 -0.494 0.000 0.893 93 V CB 1.703 32.949 31.823 -0.961 0.000 0.999 93 V HN 0.865 nan 8.190 nan 0.000 0.426 94 R N 2.919 123.292 120.500 -0.212 0.000 2.308 94 R HA 0.597 4.937 4.340 0.000 0.000 0.305 94 R C -1.288 174.986 176.300 -0.044 0.000 1.053 94 R CA -0.621 55.411 56.100 -0.114 0.000 0.957 94 R CB 1.101 31.241 30.300 -0.267 0.000 1.022 94 R HN 0.576 nan 8.270 nan 0.000 0.461 95 L N 4.361 125.645 121.223 0.101 0.000 2.298 95 L HA 0.296 4.636 4.340 0.000 0.000 0.284 95 L C -1.089 175.922 176.870 0.234 0.000 1.013 95 L CA -0.349 54.572 54.840 0.134 0.000 0.824 95 L CB 1.462 43.621 42.059 0.166 0.000 1.221 95 L HN 0.565 nan 8.230 nan 0.000 0.418 96 D N 4.165 124.662 120.400 0.161 0.000 2.336 96 D HA 0.132 4.772 4.640 0.000 0.000 0.249 96 D C -1.287 175.054 176.300 0.067 0.000 1.213 96 D CA 0.319 54.415 54.000 0.159 0.000 0.870 96 D CB 0.150 41.024 40.800 0.123 0.000 1.076 96 D HN 0.342 nan 8.370 nan 0.000 0.483 97 F N 3.526 123.394 119.950 -0.137 0.000 2.388 97 F HA 0.293 4.820 4.527 0.000 0.000 0.358 97 F C -0.472 175.231 175.800 -0.163 0.000 1.122 97 F CA -0.820 57.031 58.000 -0.249 0.000 1.056 97 F CB 1.123 39.839 39.000 -0.473 0.000 1.155 97 F HN 0.146 nan 8.300 nan 0.000 0.461 98 D N 5.713 126.008 120.400 -0.176 0.000 2.404 98 D HA 0.049 4.689 4.640 0.000 0.000 0.267 98 D C -0.536 175.656 176.300 -0.180 0.000 1.194 98 D CA -0.064 53.882 54.000 -0.090 0.000 0.910 98 D CB 1.424 42.173 40.800 -0.085 0.000 1.090 98 D HN 0.362 nan 8.370 nan 0.000 0.511 99 V N 5.549 125.404 119.914 -0.098 0.000 2.031 99 V HA 0.097 4.217 4.120 0.000 0.000 0.269 99 V C -0.187 175.868 176.094 -0.066 0.000 1.799 99 V CA 0.551 62.781 62.300 -0.117 0.000 1.717 99 V CB -1.024 30.831 31.823 0.054 0.000 1.518 99 V HN 0.397 nan 8.190 nan 0.000 0.499 100 L N 3.730 124.974 121.223 0.036 0.000 2.435 100 L HA 0.396 4.736 4.340 0.000 0.000 0.253 100 L C 1.011 177.959 176.870 0.130 0.000 1.087 100 L CA -0.650 54.208 54.840 0.030 0.000 0.950 100 L CB 1.190 43.276 42.059 0.045 0.000 1.304 100 L HN 0.454 nan 8.230 nan 0.000 0.453 101 D N 1.055 121.451 120.400 -0.007 0.000 2.081 101 D HA -0.179 4.461 4.640 0.000 0.000 0.194 101 D C 0.104 176.270 176.300 -0.222 0.000 0.986 101 D CA 1.386 55.288 54.000 -0.163 0.000 0.837 101 D CB -0.207 40.416 40.800 -0.296 0.000 0.985 101 D HN 0.155 nan 8.370 nan 0.000 0.448 102 Y N -1.208 119.136 120.300 0.073 0.000 2.342 102 Y HA 0.444 4.995 4.550 0.000 0.000 0.334 102 Y C -0.453 175.553 175.900 0.176 0.000 1.067 102 Y CA -0.982 57.193 58.100 0.124 0.000 1.128 102 Y CB 1.103 39.532 38.460 -0.052 0.000 1.200 102 Y HN -0.016 nan 8.280 nan 0.000 0.464 103 W N 0.825 122.168 121.300 0.072 0.000 2.761 103 W HA 0.674 5.334 4.660 0.000 0.000 0.340 103 W C 0.274 176.837 176.519 0.072 0.000 1.072 103 W CA -1.426 55.939 57.345 0.033 0.000 1.215 103 W CB 1.416 30.843 29.460 -0.055 0.000 1.420 103 W HN 0.681 nan 8.180 nan 0.000 0.519 104 G N 0.309 109.298 108.800 0.316 0.000 2.588 104 G HA2 0.230 4.190 3.960 0.000 0.000 0.281 104 G HA3 0.230 4.190 3.960 0.000 0.000 0.281 104 G C 0.038 175.146 174.900 0.346 0.000 1.236 104 G CA -0.467 44.785 45.100 0.253 0.000 0.969 104 G HN 0.577 nan 8.290 nan 0.000 0.504 105 Q N -0.503 119.464 119.800 0.278 0.000 2.403 105 Q HA 0.284 4.625 4.340 0.000 0.000 0.203 105 Q C 1.188 177.431 176.000 0.406 0.000 0.932 105 Q CA 0.413 56.402 55.803 0.311 0.000 0.945 105 Q CB 0.257 29.107 28.738 0.186 0.000 1.045 105 Q HN 1.006 nan 8.270 nan 0.000 0.511 106 G N 0.862 109.886 108.800 0.373 0.000 2.787 106 G HA2 -0.233 3.727 3.960 0.000 0.000 0.685 106 G HA3 -0.233 3.727 3.960 0.000 0.000 0.685 106 G C -0.559 174.396 174.900 0.092 0.000 1.437 106 G CA -0.177 45.008 45.100 0.142 0.000 0.872 106 G HN 0.130 nan 8.290 nan 0.000 0.566 107 T N -0.808 113.792 114.554 0.077 0.000 2.841 107 T HA 0.638 4.988 4.350 0.000 0.000 0.285 107 T C 0.394 175.141 174.700 0.078 0.000 0.991 107 T CA 0.757 62.905 62.100 0.081 0.000 0.966 107 T CB 1.287 70.214 68.868 0.098 0.000 0.962 107 T HN 1.733 nan 8.240 nan 0.000 0.438 108 S N 3.372 119.097 115.700 0.043 0.000 2.549 108 S HA 0.573 5.043 4.470 0.000 0.000 0.279 108 S C -0.505 174.124 174.600 0.048 0.000 1.321 108 S CA -0.395 57.833 58.200 0.045 0.000 1.054 108 S CB 0.196 63.397 63.200 0.002 0.000 0.899 108 S HN 0.633 nan 8.310 nan 0.000 0.497 109 V N 4.902 124.879 119.914 0.106 0.000 2.525 109 V HA 0.417 4.537 4.120 0.000 0.000 0.299 109 V C -0.389 175.750 176.094 0.076 0.000 1.034 109 V CA -0.648 61.689 62.300 0.062 0.000 0.863 109 V CB 2.177 34.017 31.823 0.029 0.000 0.999 109 V HN 0.961 nan 8.190 nan 0.000 0.423 110 T N 4.427 118.988 114.554 0.011 0.000 2.791 110 T HA 0.412 4.763 4.350 0.000 0.000 0.288 110 T C -0.259 174.471 174.700 0.050 0.000 0.999 110 T CA -0.327 61.787 62.100 0.024 0.000 0.952 110 T CB 1.437 70.256 68.868 -0.081 0.000 0.938 110 T HN 0.302 nan 8.240 nan 0.000 0.444 111 V N 3.873 123.843 119.914 0.092 0.000 2.284 111 V HA 0.524 4.644 4.120 0.000 0.000 0.260 111 V C 0.354 176.527 176.094 0.131 0.000 1.084 111 V CA -0.206 62.148 62.300 0.090 0.000 0.894 111 V CB 0.398 32.272 31.823 0.085 0.000 1.119 111 V HN 0.889 nan 8.190 nan 0.000 0.484 112 S N 2.816 118.612 115.700 0.161 0.000 2.632 112 S HA 0.492 4.962 4.470 0.000 0.000 0.289 112 S C 0.806 175.501 174.600 0.158 0.000 1.115 112 S CA 0.026 58.355 58.200 0.215 0.000 0.889 112 S CB 2.372 65.847 63.200 0.458 0.000 1.116 112 S HN 0.494 nan 8.310 nan 0.000 0.486 113 S N 0.974 116.743 115.700 0.116 0.000 2.535 113 S HA 0.461 4.931 4.470 0.000 0.000 0.214 113 S C 0.740 175.380 174.600 0.067 0.000 0.980 113 S CA 0.305 58.549 58.200 0.073 0.000 0.907 113 S CB -0.549 62.674 63.200 0.039 0.000 0.790 113 S HN 0.937 nan 8.310 nan 0.000 0.510 114 A N 1.655 124.520 122.820 0.075 0.000 2.386 114 A HA 0.571 4.891 4.320 0.000 0.000 0.246 114 A C 0.596 178.265 177.584 0.141 0.000 1.089 114 A CA -0.096 51.941 52.037 0.001 0.000 0.790 114 A CB 0.121 18.923 19.000 -0.330 0.000 1.042 114 A HN 0.620 nan 8.150 nan 0.000 0.497 115 S N -0.354 115.403 115.700 0.096 0.000 2.646 115 S HA 0.516 4.986 4.470 0.000 0.000 0.276 115 S C 0.224 174.995 174.600 0.284 0.000 1.222 115 S CA 0.099 58.390 58.200 0.151 0.000 1.014 115 S CB 1.140 64.391 63.200 0.085 0.000 0.991 115 S HN 1.115 nan 8.310 nan 0.000 0.533 116 T N 0.654 115.357 114.554 0.248 0.000 2.884 116 T HA 0.339 4.689 4.350 0.000 0.000 0.298 116 T C -0.509 174.353 174.700 0.271 0.000 0.998 116 T CA -0.442 61.835 62.100 0.294 0.000 1.124 116 T CB -0.069 68.891 68.868 0.153 0.000 0.931 116 T HN 0.770 nan 8.240 nan 0.000 0.531 117 K N 3.205 123.824 120.400 0.366 0.000 2.422 117 K HA 0.646 4.966 4.320 0.000 0.000 0.251 117 K C 0.106 176.899 176.600 0.322 0.000 0.933 117 K CA -0.911 55.545 56.287 0.281 0.000 0.798 117 K CB 1.589 34.226 32.500 0.228 0.000 1.238 117 K HN 0.769 nan 8.250 nan 0.000 0.428 118 G N 3.082 112.014 108.800 0.219 0.000 2.476 118 G HA2 0.385 4.345 3.960 0.000 0.000 0.286 118 G HA3 0.385 4.345 3.960 0.000 0.000 0.286 118 G C -2.476 172.465 174.900 0.069 0.000 1.177 118 G CA -1.220 43.987 45.100 0.178 0.000 0.870 118 G HN 0.478 nan 8.290 nan 0.000 0.528 119 P HA 0.252 nan 4.420 nan 0.000 0.281 119 P C -0.503 176.735 177.300 -0.102 0.000 1.249 119 P CA -0.350 62.720 63.100 -0.049 0.000 0.810 119 P CB 1.648 33.198 31.700 -0.251 0.000 1.008 120 S N 0.885 116.500 115.700 -0.142 0.000 2.442 120 S HA 0.338 4.808 4.470 0.000 0.000 0.297 120 S C -0.056 174.209 174.600 -0.558 0.000 1.131 120 S CA -0.564 57.401 58.200 -0.391 0.000 1.092 120 S CB 0.492 63.413 63.200 -0.466 0.000 0.998 120 S HN 0.188 nan 8.310 nan 0.000 0.478 121 V N 5.172 124.754 119.914 -0.555 0.000 2.328 121 V HA 0.492 4.612 4.120 0.000 0.000 0.278 121 V C -0.865 174.970 176.094 -0.433 0.000 1.021 121 V CA -0.582 61.484 62.300 -0.391 0.000 0.838 121 V CB -0.028 31.666 31.823 -0.216 0.000 0.999 121 V HN 0.666 nan 8.190 nan 0.000 0.447 122 F N 6.296 126.269 119.950 0.039 0.000 2.492 122 F HA 0.653 5.180 4.527 0.000 0.000 0.327 122 F C -2.089 173.749 175.800 0.064 0.000 1.079 122 F CA -2.913 55.116 58.000 0.048 0.000 0.967 122 F CB 2.005 41.035 39.000 0.051 0.000 1.169 122 F HN 0.282 nan 8.300 nan 0.000 0.472 123 P HA 0.284 nan 4.420 nan 0.000 0.292 123 P C -0.886 176.527 177.300 0.188 0.000 1.287 123 P CA -0.232 62.993 63.100 0.207 0.000 0.800 123 P CB 1.507 33.312 31.700 0.174 0.000 0.945 124 L N 2.826 124.164 121.223 0.192 0.000 2.407 124 L HA 0.365 4.705 4.340 0.000 0.000 0.261 124 L C 1.034 177.982 176.870 0.130 0.000 1.108 124 L CA -0.783 54.148 54.840 0.152 0.000 0.995 124 L CB 0.229 42.388 42.059 0.166 0.000 1.349 124 L HN 0.414 nan 8.230 nan 0.000 0.423 125 A N 3.953 126.838 122.820 0.108 0.000 2.561 125 A HA 0.242 4.562 4.320 0.000 0.000 0.234 125 A C -2.168 175.455 177.584 0.066 0.000 1.055 125 A CA -0.666 51.426 52.037 0.092 0.000 0.756 125 A CB -0.490 18.556 19.000 0.077 0.000 0.986 125 A HN 0.379 nan 8.150 nan 0.000 0.505 126 P HA 0.132 nan 4.420 nan 0.000 0.264 126 P C -0.095 177.223 177.300 0.031 0.000 1.229 126 P CA 0.296 63.415 63.100 0.031 0.000 0.780 126 P CB 0.644 32.364 31.700 0.034 0.000 0.808 127 S N 1.014 116.728 115.700 0.023 0.000 2.871 127 S HA 0.216 4.686 4.470 0.000 0.000 0.254 127 S C 0.534 175.143 174.600 0.015 0.000 1.088 127 S CA 0.057 58.269 58.200 0.020 0.000 1.166 127 S CB -0.620 62.591 63.200 0.018 0.000 0.826 127 S HN 0.500 nan 8.310 nan 0.000 0.471 128 S N 1.244 116.954 115.700 0.017 0.000 2.638 128 S HA 0.649 5.119 4.470 0.000 0.000 0.274 128 S C -1.265 173.348 174.600 0.020 0.000 1.157 128 S CA -0.917 57.292 58.200 0.014 0.000 0.826 128 S CB 1.065 64.269 63.200 0.006 0.000 1.139 128 S HN 0.371 nan 8.310 nan 0.000 0.474 129 K N 0.555 120.966 120.400 0.018 0.000 2.208 129 K HA 0.683 5.003 4.320 0.000 0.000 0.241 129 K C -0.255 176.358 176.600 0.021 0.000 1.087 129 K CA -0.810 55.491 56.287 0.023 0.000 0.883 129 K CB 0.531 33.042 32.500 0.019 0.000 1.360 129 K HN 0.474 nan 8.250 nan 0.000 0.496 134 S N 1.930 117.635 115.700 0.009 0.000 2.407 134 S HA 0.219 4.689 4.470 0.000 0.000 0.235 134 S C 1.496 176.099 174.600 0.005 0.000 1.036 134 S CA 1.121 59.325 58.200 0.007 0.000 1.013 134 S CB -1.200 62.004 63.200 0.007 0.000 0.820 134 S HN 1.835 nan 8.310 nan 0.000 0.476 135 G N 0.299 109.102 108.800 0.006 0.000 3.138 135 G HA2 0.419 4.380 3.960 0.000 0.000 0.685 135 G HA3 0.419 4.380 3.960 0.000 0.000 0.685 135 G C 0.341 175.241 174.900 0.001 0.000 0.995 135 G CA -0.184 44.919 45.100 0.004 0.000 0.849 135 G HN 1.872 nan 8.290 nan 0.000 0.537 136 G N 0.793 109.593 108.800 -0.000 0.000 2.250 136 G HA2 0.523 4.483 3.960 0.000 0.000 0.189 136 G HA3 0.523 4.483 3.960 0.000 0.000 0.189 136 G C -0.153 174.740 174.900 -0.011 0.000 1.298 136 G CA 0.484 45.581 45.100 -0.006 0.000 1.246 136 G HN 1.961 nan 8.290 nan 0.000 0.513 137 T N 0.732 115.274 114.554 -0.019 0.000 2.887 137 T HA 0.811 5.161 4.350 0.000 0.000 0.288 137 T C 0.041 174.718 174.700 -0.038 0.000 1.021 137 T CA 0.550 62.629 62.100 -0.035 0.000 1.000 137 T CB 1.626 70.467 68.868 -0.045 0.000 1.034 137 T HN 1.765 nan 8.240 nan 0.000 0.467 138 A N 1.512 124.296 122.820 -0.059 0.000 2.355 138 A HA 0.891 5.211 4.320 0.000 0.000 0.324 138 A C -0.361 177.165 177.584 -0.095 0.000 1.117 138 A CA -0.889 51.114 52.037 -0.057 0.000 0.785 138 A CB 1.077 20.052 19.000 -0.040 0.000 1.254 138 A HN 1.043 nan 8.150 nan 0.000 0.453 139 A N 1.285 124.066 122.820 -0.065 0.000 2.292 139 A HA 0.739 5.059 4.320 0.000 0.000 0.319 139 A C -0.463 177.083 177.584 -0.064 0.000 1.206 139 A CA -0.302 51.691 52.037 -0.073 0.000 0.835 139 A CB 0.106 19.095 19.000 -0.018 0.000 1.164 139 A HN 2.023 nan 8.150 nan 0.000 0.505 140 L N 0.075 121.230 121.223 -0.113 0.000 2.491 140 L HA 1.091 5.431 4.340 0.000 0.000 0.254 140 L C -0.045 176.815 176.870 -0.018 0.000 1.048 140 L CA 0.123 54.933 54.840 -0.050 0.000 0.855 140 L CB 1.391 43.402 42.059 -0.079 0.000 1.466 140 L HN 1.398 nan 8.230 nan 0.000 0.409 141 G N -1.333 107.581 108.800 0.189 0.000 2.341 141 G HA2 0.518 4.478 3.960 0.000 0.000 0.299 141 G HA3 0.518 4.478 3.960 0.000 0.000 0.299 141 G C -1.979 173.216 174.900 0.491 0.000 1.274 141 G CA -0.151 45.221 45.100 0.453 0.000 0.853 141 G HN 0.844 nan 8.290 nan 0.000 0.493 142 c N -0.492 118.367 118.600 0.431 0.000 2.563 142 c HA 0.742 5.312 4.570 0.000 0.000 0.314 142 c C -0.560 173.651 174.090 0.202 0.000 1.199 142 c CA -0.533 55.929 56.329 0.221 0.000 1.564 142 c CB 0.876 43.394 42.510 0.014 0.000 2.173 142 c HN 0.786 nan 8.230 nan 0.000 0.485 143 L N 4.618 125.958 121.223 0.194 0.000 2.276 143 L HA 0.631 4.971 4.340 0.000 0.000 0.286 143 L C -0.570 176.392 176.870 0.155 0.000 1.024 143 L CA 0.155 55.122 54.840 0.211 0.000 0.826 143 L CB 0.980 43.203 42.059 0.273 0.000 1.211 143 L HN 0.516 nan 8.230 nan 0.000 0.422 144 V N 6.107 126.101 119.914 0.134 0.000 2.304 144 V HA 0.406 4.526 4.120 0.000 0.000 0.262 144 V C 0.159 176.385 176.094 0.220 0.000 1.061 144 V CA -0.578 61.772 62.300 0.083 0.000 0.872 144 V CB 0.102 31.941 31.823 0.027 0.000 1.077 144 V HN 0.829 nan 8.190 nan 0.000 0.480 145 K N 2.152 122.662 120.400 0.184 0.000 2.340 145 K HA 0.620 4.940 4.320 0.000 0.000 0.244 145 K C -0.784 175.936 176.600 0.201 0.000 0.973 145 K CA -0.772 55.651 56.287 0.228 0.000 0.828 145 K CB 1.742 34.385 32.500 0.238 0.000 1.226 145 K HN 0.319 nan 8.250 nan 0.000 0.437 146 D N 1.126 121.602 120.400 0.127 0.000 2.956 146 D HA -0.186 4.454 4.640 0.000 0.000 0.240 146 D C -1.218 175.167 176.300 0.142 0.000 1.141 146 D CA 1.391 55.436 54.000 0.076 0.000 0.820 146 D CB -1.405 39.449 40.800 0.089 0.000 0.988 146 D HN 0.616 nan 8.370 nan 0.000 0.417 147 Y N -1.425 118.916 120.300 0.069 0.000 2.605 147 Y HA 0.821 5.371 4.550 0.000 0.000 0.343 147 Y C -1.116 174.949 175.900 0.274 0.000 1.036 147 Y CA -1.790 56.327 58.100 0.029 0.000 1.065 147 Y CB 1.658 39.948 38.460 -0.284 0.000 1.288 147 Y HN -0.021 nan 8.280 nan 0.000 0.481 148 F N 3.010 123.162 119.950 0.337 0.000 2.669 148 F HA 0.656 5.183 4.527 0.000 0.000 0.315 148 F C -3.171 172.903 175.800 0.458 0.000 1.109 148 F CA -1.815 56.410 58.000 0.376 0.000 1.028 148 F CB 2.341 41.464 39.000 0.203 0.000 1.287 148 F HN 0.469 nan 8.300 nan 0.000 0.452 149 P HA 0.278 nan 4.420 nan 0.000 0.314 149 P C -1.004 176.321 177.300 0.041 0.000 1.306 149 P CA -0.299 62.435 63.100 -0.610 0.000 0.782 149 P CB 1.389 32.518 31.700 -0.952 0.000 1.337 150 E N 0.234 120.305 120.200 -0.214 0.000 2.408 150 E HA 0.199 4.549 4.350 0.000 0.000 0.259 150 E C -1.804 174.786 176.600 -0.017 0.000 1.110 150 E CA -0.762 55.571 56.400 -0.113 0.000 0.929 150 E CB -0.139 29.332 29.700 -0.382 0.000 0.971 150 E HN 0.438 nan 8.360 nan 0.000 0.438 151 P HA 0.315 nan 4.420 nan 0.000 0.292 151 P C -1.123 176.224 177.300 0.077 0.000 1.311 151 P CA -0.643 62.490 63.100 0.056 0.000 0.995 151 P CB 1.731 33.437 31.700 0.009 0.000 1.387 152 V N -2.742 117.145 119.914 -0.045 0.000 2.715 152 V HA 0.883 5.003 4.120 0.000 0.000 0.310 152 V C -0.239 175.802 176.094 -0.089 0.000 1.054 152 V CA -0.686 61.516 62.300 -0.162 0.000 0.928 152 V CB 1.202 32.690 31.823 -0.558 0.000 1.007 152 V HN 0.768 nan 8.190 nan 0.000 0.437 153 T N 0.699 115.203 114.554 -0.083 0.000 2.841 153 T HA 0.868 5.218 4.350 0.000 0.000 0.283 153 T C -0.495 174.152 174.700 -0.089 0.000 1.000 153 T CA -0.603 61.462 62.100 -0.058 0.000 0.977 153 T CB 1.554 70.400 68.868 -0.037 0.000 0.979 153 T HN 0.861 nan 8.240 nan 0.000 0.446 163 S N -0.261 115.470 115.700 0.053 0.000 3.419 163 S HA -0.213 4.257 4.470 0.000 0.000 0.350 163 S C 1.344 175.968 174.600 0.039 0.000 1.128 163 S CA 1.971 60.187 58.200 0.027 0.000 0.999 163 S CB -1.164 62.046 63.200 0.017 0.000 0.923 163 S HN 1.080 nan 8.310 nan 0.000 0.522 164 G N -0.695 108.146 108.800 0.068 0.000 2.232 164 G HA2 -0.127 3.833 3.960 0.000 0.000 0.226 164 G HA3 -0.127 3.833 3.960 0.000 0.000 0.226 164 G C 0.931 175.875 174.900 0.074 0.000 0.996 164 G CA 0.869 46.009 45.100 0.067 0.000 0.626 164 G HN 1.566 nan 8.290 nan 0.000 0.509 165 A N -0.613 122.254 122.820 0.078 0.000 1.940 165 A HA 0.419 4.739 4.320 0.000 0.000 0.219 165 A C 1.310 178.943 177.584 0.082 0.000 1.176 165 A CA 1.885 53.963 52.037 0.070 0.000 0.631 165 A CB -0.077 18.962 19.000 0.066 0.000 0.814 165 A HN 1.368 nan 8.150 nan 0.000 0.446 166 L N 0.676 121.975 121.223 0.126 0.000 2.265 166 L HA 0.511 4.851 4.340 0.000 0.000 0.289 166 L C 0.811 177.738 176.870 0.096 0.000 1.033 166 L CA 1.032 55.938 54.840 0.111 0.000 0.814 166 L CB 1.342 43.500 42.059 0.165 0.000 1.203 166 L HN 0.298 nan 8.230 nan 0.000 0.423 167 T N -1.390 113.180 114.554 0.025 0.000 3.029 167 T HA 0.229 4.579 4.350 0.000 0.000 0.256 167 T C 0.617 175.277 174.700 -0.067 0.000 0.914 167 T CA 0.029 62.133 62.100 0.006 0.000 0.880 167 T CB -0.097 68.780 68.868 0.015 0.000 1.246 167 T HN 0.409 nan 8.240 nan 0.000 0.523 168 S N 1.706 117.359 115.700 -0.079 0.000 2.474 168 S HA 0.627 5.097 4.470 0.000 0.000 0.276 168 S C 0.805 175.297 174.600 -0.180 0.000 1.227 168 S CA 0.378 58.510 58.200 -0.113 0.000 1.050 168 S CB 0.256 63.410 63.200 -0.077 0.000 0.939 168 S HN 1.183 nan 8.310 nan 0.000 0.490 172 H N 2.025 120.999 119.070 -0.161 0.000 2.970 172 H HA 0.495 5.051 4.556 0.000 0.000 0.315 172 H C -0.642 174.441 175.328 -0.408 0.000 0.992 172 H CA -0.360 55.491 56.048 -0.330 0.000 1.363 172 H CB 2.129 31.604 29.762 -0.479 0.000 1.532 172 H HN 0.593 nan 8.280 nan 0.000 0.514 173 T N 5.454 119.920 114.554 -0.146 0.000 2.801 173 T HA 0.269 4.619 4.350 0.000 0.000 0.306 173 T C 0.482 175.118 174.700 -0.106 0.000 1.020 173 T CA -0.504 61.561 62.100 -0.057 0.000 0.948 173 T CB -0.210 68.694 68.868 0.060 0.000 0.962 173 T HN 0.155 nan 8.240 nan 0.000 0.465 174 F N 4.412 124.440 119.950 0.130 0.000 2.490 174 F HA 0.315 4.842 4.527 0.000 0.000 0.336 174 F C -1.259 174.600 175.800 0.098 0.000 1.178 174 F CA -2.133 55.925 58.000 0.097 0.000 1.301 174 F CB -0.130 38.919 39.000 0.083 0.000 1.175 174 F HN 0.319 nan 8.300 nan 0.000 0.593 175 P HA 0.171 nan 4.420 nan 0.000 0.271 175 P C -0.873 176.553 177.300 0.210 0.000 1.216 175 P CA -0.351 62.866 63.100 0.196 0.000 0.776 175 P CB 0.666 32.460 31.700 0.156 0.000 0.881 176 A N 3.001 125.938 122.820 0.194 0.000 2.483 176 A HA 0.363 4.683 4.320 0.000 0.000 0.238 176 A C 0.477 178.193 177.584 0.220 0.000 1.070 176 A CA -0.190 51.983 52.037 0.227 0.000 0.770 176 A CB -0.168 18.969 19.000 0.229 0.000 1.008 176 A HN 0.514 nan 8.150 nan 0.000 0.497 177 V N 1.061 121.099 119.914 0.206 0.000 2.715 177 V HA 0.710 4.830 4.120 0.000 0.000 0.310 177 V C -0.405 175.764 176.094 0.125 0.000 1.054 177 V CA -1.064 61.328 62.300 0.153 0.000 0.928 177 V CB 1.475 33.343 31.823 0.076 0.000 1.007 177 V HN 0.909 nan 8.190 nan 0.000 0.437 178 L N 4.724 125.977 121.223 0.049 0.000 2.283 178 L HA 0.475 4.815 4.340 0.000 0.000 0.287 178 L C 0.426 177.206 176.870 -0.150 0.000 1.073 178 L CA 0.462 55.186 54.840 -0.193 0.000 0.822 178 L CB 0.530 42.490 42.059 -0.166 0.000 1.186 178 L HN 0.908 nan 8.230 nan 0.000 0.436 179 Q N 2.372 122.061 119.800 -0.185 0.000 2.382 179 Q HA 0.362 4.702 4.340 0.000 0.000 0.229 179 Q C 0.676 176.601 176.000 -0.125 0.000 1.006 179 Q CA -0.227 55.505 55.803 -0.118 0.000 0.916 179 Q CB 0.588 29.266 28.738 -0.101 0.000 1.235 179 Q HN 0.834 nan 8.270 nan 0.000 0.512 183 G N 1.478 110.161 108.800 -0.195 0.000 2.179 183 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 183 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 183 G C -0.111 174.578 174.900 -0.352 0.000 0.977 183 G CA 0.509 45.449 45.100 -0.267 0.000 0.641 183 G HN 0.733 nan 8.290 nan 0.000 0.533 184 L N -0.356 120.691 121.223 -0.294 0.000 2.344 184 L HA 0.689 5.029 4.340 0.000 0.000 0.272 184 L C 0.521 177.151 176.870 -0.399 0.000 1.035 184 L CA -1.479 53.209 54.840 -0.254 0.000 0.807 184 L CB 0.970 42.954 42.059 -0.126 0.000 1.237 184 L HN 0.075 nan 8.230 nan 0.000 0.442 185 Y N 0.408 120.502 120.300 -0.344 0.000 2.354 185 Y HA 0.495 5.046 4.550 0.000 0.000 0.322 185 Y C 0.488 175.988 175.900 -0.667 0.000 1.253 185 Y CA -0.044 57.709 58.100 -0.579 0.000 1.272 185 Y CB 1.835 39.754 38.460 -0.901 0.000 1.255 185 Y HN 0.448 nan 8.280 nan 0.000 0.500 186 S N 1.828 117.463 115.700 -0.108 0.000 2.537 186 S HA 0.783 5.253 4.470 0.000 0.000 0.271 186 S C -2.056 172.680 174.600 0.228 0.000 1.148 186 S CA -0.653 57.617 58.200 0.116 0.000 0.868 186 S CB 0.583 63.830 63.200 0.077 0.000 1.115 186 S HN 0.634 nan 8.310 nan 0.000 0.461 187 L N 0.559 121.958 121.223 0.294 0.000 2.671 187 L HA 0.937 5.277 4.340 0.000 0.000 0.259 187 L C -0.842 176.178 176.870 0.251 0.000 1.021 187 L CA -0.479 54.519 54.840 0.265 0.000 0.871 187 L CB 1.359 43.597 42.059 0.297 0.000 1.472 187 L HN 0.431 nan 8.230 nan 0.000 0.410 188 S N -0.038 115.845 115.700 0.304 0.000 2.600 188 S HA 0.862 5.332 4.470 0.000 0.000 0.300 188 S C -1.002 173.868 174.600 0.449 0.000 1.087 188 S CA -0.584 57.822 58.200 0.342 0.000 0.965 188 S CB 1.716 65.099 63.200 0.305 0.000 1.089 188 S HN 0.874 nan 8.310 nan 0.000 0.496 189 S N 1.650 117.583 115.700 0.387 0.000 2.733 189 S HA 0.656 5.126 4.470 0.000 0.000 0.294 189 S C -0.731 174.157 174.600 0.479 0.000 1.149 189 S CA -0.614 57.818 58.200 0.386 0.000 1.034 189 S CB 0.246 63.653 63.200 0.344 0.000 1.015 189 S HN 0.701 nan 8.310 nan 0.000 0.486 190 V N 2.486 122.596 119.914 0.327 0.000 3.103 190 V HA 1.039 5.159 4.120 0.000 0.000 0.318 190 V C -0.358 175.676 176.094 -0.101 0.000 1.114 190 V CA -0.726 61.680 62.300 0.176 0.000 1.020 190 V CB 1.534 33.486 31.823 0.216 0.000 1.085 190 V HN 0.850 nan 8.190 nan 0.000 0.446 191 V N 1.310 121.032 119.914 -0.319 0.000 3.023 191 V HA 0.683 4.803 4.120 0.000 0.000 0.294 191 V C -0.328 175.513 176.094 -0.423 0.000 1.324 191 V CA 0.518 62.521 62.300 -0.496 0.000 0.979 191 V CB 2.458 33.701 31.823 -0.967 0.000 1.093 191 V HN 1.594 nan 8.190 nan 0.000 0.434 192 T N 3.687 118.049 114.554 -0.320 0.000 2.829 192 T HA 0.837 5.187 4.350 0.000 0.000 0.282 192 T C -0.327 174.194 174.700 -0.298 0.000 0.990 192 T CA 0.013 61.959 62.100 -0.256 0.000 1.028 192 T CB 1.348 70.129 68.868 -0.145 0.000 0.951 192 T HN 1.796 nan 8.240 nan 0.000 0.460 193 V N -0.713 119.022 119.914 -0.298 0.000 3.160 193 V HA 0.863 4.983 4.120 0.000 0.000 0.310 193 V C -3.017 173.009 176.094 -0.114 0.000 1.181 193 V CA -3.156 58.991 62.300 -0.255 0.000 1.047 193 V CB 1.938 33.456 31.823 -0.509 0.000 1.068 193 V HN 0.797 nan 8.190 nan 0.000 0.441 194 P HA 0.246 nan 4.420 nan 0.000 0.276 194 P C 0.750 178.064 177.300 0.024 0.000 1.253 194 P CA 0.253 63.352 63.100 -0.001 0.000 0.766 194 P CB 1.548 33.258 31.700 0.016 0.000 0.845 195 S N 3.206 118.912 115.700 0.010 0.000 2.390 195 S HA -0.253 4.217 4.470 0.000 0.000 0.234 195 S C 2.047 176.673 174.600 0.043 0.000 1.063 195 S CA 2.519 60.733 58.200 0.023 0.000 1.108 195 S CB -1.183 62.024 63.200 0.013 0.000 0.975 195 S HN 0.743 nan 8.310 nan 0.000 0.442 196 S N 2.424 118.144 115.700 0.034 0.000 2.380 196 S HA -0.211 4.259 4.470 0.000 0.000 0.229 196 S C 2.007 176.636 174.600 0.048 0.000 1.043 196 S CA 1.618 59.839 58.200 0.034 0.000 1.038 196 S CB -1.095 62.120 63.200 0.025 0.000 0.872 196 S HN 0.741 nan 8.310 nan 0.000 0.456 197 S N 1.656 117.399 115.700 0.072 0.000 2.469 197 S HA 0.090 4.560 4.470 0.000 0.000 0.238 197 S C 0.672 175.333 174.600 0.101 0.000 0.998 197 S CA 0.073 58.325 58.200 0.087 0.000 0.957 197 S CB -0.979 62.312 63.200 0.152 0.000 0.764 197 S HN 0.489 nan 8.310 nan 0.000 0.514 198 L N 2.241 123.542 121.223 0.130 0.000 2.500 198 L HA 0.423 4.763 4.340 0.000 0.000 0.272 198 L C 1.560 178.470 176.870 0.065 0.000 1.149 198 L CA 0.765 55.684 54.840 0.132 0.000 0.897 198 L CB 0.286 42.411 42.059 0.111 0.000 1.178 198 L HN 0.519 nan 8.230 nan 0.000 0.473 199 G N 1.844 110.670 108.800 0.044 0.000 2.313 199 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 199 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 199 G C 0.407 175.304 174.900 -0.006 0.000 1.023 199 G CA 0.051 45.163 45.100 0.020 0.000 0.626 199 G HN 0.534 nan 8.290 nan 0.000 0.503 206 Y N 2.304 122.675 120.300 0.118 0.000 2.334 206 Y HA 0.728 5.278 4.550 0.000 0.000 0.336 206 Y C 0.184 176.258 175.900 0.290 0.000 0.960 206 Y CA -1.411 56.816 58.100 0.211 0.000 1.164 206 Y CB 0.964 39.523 38.460 0.164 0.000 1.155 206 Y HN 0.512 nan 8.280 nan 0.000 0.478 207 I N 3.950 124.781 120.570 0.434 0.000 2.498 207 I HA 0.400 4.570 4.170 0.000 0.000 0.290 207 I C -0.637 175.493 176.117 0.022 0.000 1.032 207 I CA -0.958 60.465 61.300 0.205 0.000 1.073 207 I CB 1.492 39.543 38.000 0.085 0.000 1.251 207 I HN 0.648 nan 8.210 nan 0.000 0.426 208 c N 2.937 121.302 118.600 -0.391 0.000 2.319 208 c HA 0.589 5.159 4.570 0.000 0.000 0.335 208 c C -0.245 173.559 174.090 -0.477 0.000 1.274 208 c CA -0.810 54.935 56.329 -0.973 0.000 1.806 208 c CB -0.346 41.253 42.510 -1.518 0.000 2.329 208 c HN 0.826 nan 8.230 nan 0.000 0.524 209 N N 2.416 120.873 118.700 -0.405 0.000 2.501 209 N HA 0.524 5.264 4.740 0.000 0.000 0.245 209 N C -0.777 174.598 175.510 -0.224 0.000 0.974 209 N CA -0.475 52.435 53.050 -0.232 0.000 0.941 209 N CB 1.560 39.959 38.487 -0.146 0.000 1.122 209 N HN 0.640 nan 8.380 nan 0.000 0.507 210 V N 2.059 121.854 119.914 -0.197 0.000 2.539 210 V HA 0.388 4.508 4.120 0.000 0.000 0.292 210 V C -0.017 176.001 176.094 -0.127 0.000 1.045 210 V CA -0.699 61.495 62.300 -0.177 0.000 0.945 210 V CB 1.356 33.065 31.823 -0.189 0.000 0.993 210 V HN 0.705 nan 8.190 nan 0.000 0.464 211 N N 0.984 119.617 118.700 -0.110 0.000 2.310 211 N HA 0.404 5.144 4.740 0.000 0.000 0.292 211 N C -1.184 174.310 175.510 -0.026 0.000 1.049 211 N CA -0.594 52.417 53.050 -0.065 0.000 0.849 211 N CB 1.378 39.830 38.487 -0.059 0.000 1.532 211 N HN 0.877 nan 8.380 nan 0.000 0.479 212 H N 2.997 121.985 119.070 -0.136 0.000 2.761 212 H HA 0.180 4.736 4.556 0.000 0.000 0.263 212 H C 0.175 175.455 175.328 -0.080 0.000 1.292 212 H CA -0.459 55.506 56.048 -0.139 0.000 1.540 212 H CB 0.769 30.431 29.762 -0.166 0.000 1.569 212 H HN 0.496 nan 8.280 nan 0.000 0.510 213 K N 2.993 123.267 120.400 -0.210 0.000 2.034 213 K HA -0.124 4.196 4.320 0.000 0.000 0.214 213 K C -1.029 175.399 176.600 -0.286 0.000 1.051 213 K CA 1.945 58.111 56.287 -0.202 0.000 0.931 213 K CB -0.894 31.520 32.500 -0.142 0.000 0.715 213 K HN 0.476 nan 8.250 nan 0.000 0.446 214 P HA -0.191 nan 4.420 nan 0.000 0.218 214 P C 0.699 177.852 177.300 -0.246 0.000 1.152 214 P CA 1.960 64.834 63.100 -0.377 0.000 0.857 214 P CB 0.004 31.405 31.700 -0.498 0.000 0.787 215 S N -3.165 112.370 115.700 -0.276 0.000 2.568 215 S HA 0.157 4.627 4.470 0.000 0.000 0.232 215 S C 0.625 175.215 174.600 -0.016 0.000 0.975 215 S CA -0.092 58.096 58.200 -0.020 0.000 0.949 215 S CB -1.273 62.041 63.200 0.190 0.000 0.829 215 S HN 0.150 nan 8.310 nan 0.000 0.479 216 N N 0.851 119.507 118.700 -0.072 0.000 2.727 216 N HA -0.155 4.585 4.740 0.000 0.000 0.249 216 N C -1.027 174.474 175.510 -0.015 0.000 1.048 216 N CA 0.978 54.001 53.050 -0.045 0.000 0.714 216 N CB -1.296 37.172 38.487 -0.031 0.000 0.959 216 N HN 0.502 nan 8.380 nan 0.000 0.544 217 T N 1.152 115.710 114.554 0.006 0.000 2.837 217 T HA 0.448 4.798 4.350 0.000 0.000 0.285 217 T C -0.168 174.527 174.700 -0.008 0.000 0.984 217 T CA -0.273 61.837 62.100 0.018 0.000 1.049 217 T CB 1.629 70.534 68.868 0.062 0.000 0.947 217 T HN 0.117 nan 8.240 nan 0.000 0.472 218 K N 2.138 122.523 120.400 -0.026 0.000 2.601 218 K HA 0.597 4.917 4.320 0.000 0.000 0.249 218 K C -1.574 174.994 176.600 -0.053 0.000 0.966 218 K CA -0.661 55.600 56.287 -0.043 0.000 0.827 218 K CB 2.187 34.665 32.500 -0.038 0.000 1.178 218 K HN 0.304 nan 8.250 nan 0.000 0.437 219 V N 1.843 121.712 119.914 -0.076 0.000 2.656 219 V HA 0.359 4.479 4.120 0.000 0.000 0.307 219 V C -1.050 174.985 176.094 -0.099 0.000 1.051 219 V CA -0.897 61.353 62.300 -0.084 0.000 0.893 219 V CB 2.165 33.926 31.823 -0.103 0.000 0.999 219 V HN 0.661 nan 8.190 nan 0.000 0.426 220 D N 3.029 123.381 120.400 -0.081 0.000 2.454 220 D HA 0.405 5.045 4.640 0.000 0.000 0.247 220 D C -0.445 175.817 176.300 -0.064 0.000 1.129 220 D CA -0.474 53.476 54.000 -0.083 0.000 0.877 220 D CB 1.868 42.636 40.800 -0.054 0.000 1.082 220 D HN 0.367 nan 8.370 nan 0.000 0.537 221 K N 1.370 121.720 120.400 -0.083 0.000 2.185 221 K HA 0.277 4.597 4.320 0.000 0.000 0.269 221 K C -0.338 176.268 176.600 0.010 0.000 0.987 221 K CA -0.597 55.669 56.287 -0.035 0.000 0.865 221 K CB 1.069 33.544 32.500 -0.042 0.000 1.090 221 K HN -0.018 nan 8.250 nan 0.000 0.450 222 K N 4.127 124.558 120.400 0.051 0.000 2.262 222 K HA 0.248 4.569 4.320 0.000 0.000 0.282 222 K C -0.657 176.027 176.600 0.140 0.000 1.066 222 K CA -0.613 55.733 56.287 0.099 0.000 0.901 222 K CB 0.772 33.314 32.500 0.070 0.000 1.089 222 K HN 0.406 nan 8.250 nan 0.000 0.476 227 P HA 0.080 nan 4.420 nan 0.000 0.271 227 P C -0.642 176.692 177.300 0.058 0.000 1.233 227 P CA 0.037 63.179 63.100 0.069 0.000 0.764 227 P CB 0.455 32.192 31.700 0.061 0.000 0.825 233 C N 0.000 119.312 119.300 0.020 0.000 2.653 233 C HA 0.000 4.460 4.460 0.000 0.000 0.325 233 C CA 0.000 59.028 59.018 0.016 0.000 1.963 233 C CB 0.000 27.749 27.740 0.015 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568