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 1c8x_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFEDEYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.586 176.600 -0.024 0.000 0.988 6 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 6 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 7 Q N 1.314 121.151 119.800 0.062 0.000 2.285 7 Q HA 0.724 5.064 4.340 0.000 0.000 0.269 7 Q C -0.680 175.507 176.000 0.311 0.000 1.030 7 Q CA -0.616 55.271 55.803 0.140 0.000 0.788 7 Q CB 2.376 31.173 28.738 0.098 0.000 1.266 7 Q HN 0.899 nan 8.270 nan 0.000 0.438 8 G N 2.126 111.114 108.800 0.314 0.000 2.356 8 G HA2 0.129 4.089 3.960 0.000 0.000 0.288 8 G HA3 0.129 4.089 3.960 0.000 0.000 0.288 8 G C -3.061 172.015 174.900 0.294 0.000 1.302 8 G CA -1.047 44.228 45.100 0.291 0.000 0.887 8 G HN 0.389 nan 8.290 nan 0.000 0.521 9 P HA 0.353 nan 4.420 nan 0.000 0.268 9 P C 0.254 177.718 177.300 0.272 0.000 1.208 9 P CA 0.205 63.410 63.100 0.175 0.000 0.777 9 P CB 0.685 32.440 31.700 0.092 0.000 0.875 10 T N 0.313 114.992 114.554 0.208 0.000 2.794 10 T HA 0.386 4.736 4.350 0.000 0.000 0.296 10 T C 0.019 174.799 174.700 0.133 0.000 0.949 10 T CA -0.516 61.687 62.100 0.172 0.000 1.101 10 T CB -0.438 68.490 68.868 0.099 0.000 0.905 10 T HN 0.369 nan 8.240 nan 0.000 0.516 11 S N 3.820 119.633 115.700 0.190 0.000 2.489 11 S HA 0.711 5.181 4.470 0.000 0.000 0.291 11 S C -0.402 174.256 174.600 0.095 0.000 1.151 11 S CA -0.820 57.469 58.200 0.148 0.000 1.082 11 S CB 1.383 64.718 63.200 0.226 0.000 1.019 11 S HN 0.667 nan 8.310 nan 0.000 0.492 12 V N 1.453 121.321 119.914 -0.076 0.000 2.628 12 V HA 0.849 4.969 4.120 0.000 0.000 0.306 12 V C 0.032 175.982 176.094 -0.241 0.000 1.045 12 V CA -0.778 61.384 62.300 -0.230 0.000 0.905 12 V CB 1.544 32.990 31.823 -0.628 0.000 0.997 12 V HN 1.205 nan 8.190 nan 0.000 0.436 13 A N 3.640 126.276 122.820 -0.307 0.000 2.335 13 A HA 0.783 5.103 4.320 0.000 0.000 0.304 13 A C -1.329 176.063 177.584 -0.321 0.000 1.118 13 A CA -0.434 51.332 52.037 -0.452 0.000 0.757 13 A CB 0.614 19.014 19.000 -1.001 0.000 1.188 13 A HN 0.736 nan 8.150 nan 0.000 0.460 14 Y N 1.300 121.367 120.300 -0.387 0.000 2.310 14 Y HA 0.486 5.036 4.550 0.000 0.000 0.326 14 Y C 0.184 175.999 175.900 -0.142 0.000 1.151 14 Y CA -0.106 57.876 58.100 -0.195 0.000 1.195 14 Y CB 1.923 40.322 38.460 -0.102 0.000 1.210 14 Y HN 0.416 nan 8.280 nan 0.000 0.483 15 V N 3.412 123.378 119.914 0.087 0.000 2.483 15 V HA 0.199 4.319 4.120 0.000 0.000 0.297 15 V C -0.689 175.504 176.094 0.164 0.000 1.027 15 V CA -1.233 61.102 62.300 0.059 0.000 0.855 15 V CB 1.648 33.473 31.823 0.003 0.000 0.995 15 V HN 0.715 nan 8.190 nan 0.000 0.424 16 E N 2.829 123.114 120.200 0.142 0.000 1.861 16 E HA 0.088 4.438 4.350 0.000 0.000 0.263 16 E C 1.151 177.852 176.600 0.168 0.000 1.137 16 E CA -0.211 56.334 56.400 0.242 0.000 0.944 16 E CB 1.181 30.976 29.700 0.158 0.000 1.092 16 E HN 0.742 nan 8.360 nan 0.000 0.420 17 V N 0.528 120.536 119.914 0.157 0.000 3.284 17 V HA -0.257 3.863 4.120 0.000 0.000 0.273 17 V C 1.429 177.568 176.094 0.075 0.000 1.178 17 V CA 1.547 63.899 62.300 0.087 0.000 1.177 17 V CB -0.612 31.244 31.823 0.055 0.000 0.793 17 V HN 0.412 nan 8.190 nan 0.000 0.536 18 N N 1.661 120.422 118.700 0.102 0.000 2.142 18 N HA -0.057 4.683 4.740 0.000 0.000 0.186 18 N C 1.537 177.085 175.510 0.063 0.000 1.023 18 N CA 1.843 54.942 53.050 0.081 0.000 0.852 18 N CB -0.105 38.444 38.487 0.104 0.000 0.998 18 N HN 0.661 nan 8.380 nan 0.000 0.424 19 N N -1.013 117.727 118.700 0.068 0.000 2.159 19 N HA 0.126 4.866 4.740 0.000 0.000 0.217 19 N C -0.852 174.684 175.510 0.044 0.000 1.223 19 N CA 0.056 53.136 53.050 0.050 0.000 0.896 19 N CB 0.618 39.135 38.487 0.049 0.000 1.064 19 N HN 0.193 nan 8.380 nan 0.000 0.518 20 N N -0.534 118.195 118.700 0.048 0.000 2.262 20 N HA 0.187 4.928 4.740 0.000 0.000 0.295 20 N C -1.226 174.304 175.510 0.032 0.000 1.161 20 N CA -0.453 52.620 53.050 0.039 0.000 0.767 20 N CB 2.158 40.667 38.487 0.037 0.000 1.499 20 N HN -0.212 nan 8.380 nan 0.000 0.476 21 S N 1.231 116.946 115.700 0.025 0.000 2.513 21 S HA 0.194 4.664 4.470 0.000 0.000 0.276 21 S C 1.205 175.812 174.600 0.012 0.000 1.254 21 S CA -0.541 57.669 58.200 0.017 0.000 1.053 21 S CB 0.320 63.529 63.200 0.016 0.000 0.958 21 S HN 0.463 nan 8.310 nan 0.000 0.491 22 M N 4.667 124.270 119.600 0.004 0.000 2.149 22 M HA -0.066 4.414 4.480 0.000 0.000 0.261 22 M C 1.721 178.021 176.300 -0.000 0.000 1.064 22 M CA 1.447 56.743 55.300 -0.007 0.000 1.102 22 M CB -1.328 31.266 32.600 -0.010 0.000 1.369 22 M HN 0.709 nan 8.290 nan 0.000 0.408 23 L N -0.161 121.067 121.223 0.008 0.000 2.351 23 L HA -0.250 4.090 4.340 0.000 0.000 0.220 23 L C 1.604 178.492 176.870 0.029 0.000 1.127 23 L CA 0.963 55.812 54.840 0.015 0.000 0.786 23 L CB -0.972 41.092 42.059 0.008 0.000 0.914 23 L HN 0.459 nan 8.230 nan 0.000 0.443 24 N N -0.973 117.751 118.700 0.040 0.000 2.396 24 N HA -0.110 4.630 4.740 0.000 0.000 0.180 24 N C 1.784 177.397 175.510 0.171 0.000 1.028 24 N CA 0.513 53.615 53.050 0.087 0.000 0.893 24 N CB 0.094 38.646 38.487 0.108 0.000 0.967 24 N HN 0.062 nan 8.380 nan 0.000 0.440 25 V N 0.334 120.302 119.914 0.091 0.000 2.490 25 V HA -0.152 3.968 4.120 0.000 0.000 0.250 25 V C 2.259 178.529 176.094 0.294 0.000 1.061 25 V CA 1.974 64.334 62.300 0.099 0.000 1.064 25 V CB -0.949 30.836 31.823 -0.064 0.000 0.670 25 V HN 0.437 nan 8.190 nan 0.000 0.461 26 G N -0.670 108.230 108.800 0.167 0.000 2.623 26 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 26 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 26 G C 1.507 176.461 174.900 0.090 0.000 1.138 26 G CA 0.015 45.195 45.100 0.133 0.000 0.794 26 G HN 0.470 nan 8.290 nan 0.000 0.535 27 K N -0.489 119.932 120.400 0.036 0.000 2.439 27 K HA 0.042 4.362 4.320 0.000 0.000 0.197 27 K C -0.427 176.011 176.600 -0.270 0.000 1.041 27 K CA 0.237 56.433 56.287 -0.150 0.000 0.970 27 K CB 0.044 32.377 32.500 -0.278 0.000 0.773 27 K HN 0.400 nan 8.250 nan 0.000 0.479 28 Y N 0.998 121.362 120.300 0.108 0.000 2.335 28 Y HA 0.139 4.689 4.550 0.000 0.000 0.339 28 Y C 0.622 176.509 175.900 -0.022 0.000 0.987 28 Y CA -0.697 57.429 58.100 0.042 0.000 1.140 28 Y CB 1.479 39.978 38.460 0.065 0.000 1.173 28 Y HN -0.079 nan 8.280 nan 0.000 0.486 29 T N 0.589 115.176 114.554 0.054 0.000 2.887 29 T HA 0.642 4.992 4.350 0.000 0.000 0.292 29 T C -0.869 173.804 174.700 -0.046 0.000 1.087 29 T CA -1.128 60.965 62.100 -0.013 0.000 1.009 29 T CB 1.104 69.959 68.868 -0.020 0.000 1.203 29 T HN 0.434 nan 8.240 nan 0.000 0.518 30 L N 1.909 123.087 121.223 -0.076 0.000 2.331 30 L HA 0.446 4.787 4.340 0.000 0.000 0.278 30 L C 1.930 178.770 176.870 -0.050 0.000 1.106 30 L CA -0.761 54.033 54.840 -0.076 0.000 0.824 30 L CB 0.920 42.920 42.059 -0.098 0.000 1.142 30 L HN 1.076 nan 8.230 nan 0.000 0.443 31 A N 2.751 125.547 122.820 -0.042 0.000 2.024 31 A HA -0.159 4.161 4.320 0.000 0.000 0.220 31 A C 1.058 178.627 177.584 -0.026 0.000 1.164 31 A CA 1.365 53.384 52.037 -0.031 0.000 0.643 31 A CB -0.563 18.420 19.000 -0.028 0.000 0.806 31 A HN 0.897 nan 8.150 nan 0.000 0.451 32 D N -1.831 118.554 120.400 -0.026 0.000 2.403 32 D HA 0.260 4.900 4.640 0.000 0.000 0.278 32 D C 1.573 177.858 176.300 -0.025 0.000 1.230 32 D CA 0.210 54.197 54.000 -0.020 0.000 1.062 32 D CB -0.366 40.426 40.800 -0.014 0.000 1.119 32 D HN 0.005 nan 8.370 nan 0.000 0.557 33 G N -1.095 107.692 108.800 -0.021 0.000 2.440 33 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 33 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 33 G C 1.335 176.214 174.900 -0.036 0.000 1.154 33 G CA 1.951 47.037 45.100 -0.023 0.000 0.767 33 G HN 0.887 nan 8.290 nan 0.000 0.552 34 G N 0.246 109.019 108.800 -0.045 0.000 2.713 34 G HA2 0.151 4.111 3.960 0.000 0.000 0.368 34 G HA3 0.151 4.111 3.960 0.000 0.000 0.368 34 G C 1.148 175.988 174.900 -0.100 0.000 1.095 34 G CA 2.179 47.231 45.100 -0.080 0.000 0.935 34 G HN 2.138 nan 8.290 nan 0.000 0.696 35 G N -1.609 107.132 108.800 -0.099 0.000 2.278 35 G HA2 0.290 4.250 3.960 0.000 0.000 0.265 35 G HA3 0.290 4.250 3.960 0.000 0.000 0.265 35 G C -0.486 174.358 174.900 -0.094 0.000 1.329 35 G CA 0.198 45.246 45.100 -0.086 0.000 1.017 35 G HN 1.334 nan 8.290 nan 0.000 0.472 36 N N 0.790 119.450 118.700 -0.067 0.000 2.454 36 N HA 0.400 5.140 4.740 0.000 0.000 0.254 36 N C 1.320 176.768 175.510 -0.103 0.000 1.228 36 N CA 0.411 53.445 53.050 -0.027 0.000 0.900 36 N CB 1.448 39.958 38.487 0.039 0.000 1.089 36 N HN 0.954 nan 8.380 nan 0.000 0.449 37 A N 1.848 124.605 122.820 -0.105 0.000 2.016 37 A HA 0.080 4.400 4.320 0.000 0.000 0.217 37 A C -0.114 177.289 177.584 -0.302 0.000 1.162 37 A CA 0.800 52.664 52.037 -0.288 0.000 0.662 37 A CB -0.121 18.584 19.000 -0.491 0.000 0.812 37 A HN 0.552 nan 8.150 nan 0.000 0.450 38 F N -0.312 119.739 119.950 0.167 0.000 2.482 38 F HA 0.391 4.918 4.527 0.000 0.000 0.331 38 F C 0.513 176.357 175.800 0.072 0.000 1.115 38 F CA -1.198 56.889 58.000 0.144 0.000 0.955 38 F CB 1.578 40.645 39.000 0.113 0.000 1.136 38 F HN 0.030 nan 8.300 nan 0.000 0.452 39 D N 1.228 121.768 120.400 0.234 0.000 2.324 39 D HA 0.114 4.754 4.640 0.000 0.000 0.212 39 D C 0.006 176.372 176.300 0.109 0.000 0.984 39 D CA 1.063 55.144 54.000 0.135 0.000 0.885 39 D CB 0.928 41.793 40.800 0.108 0.000 0.996 39 D HN 0.104 nan 8.370 nan 0.000 0.505 40 V N 0.819 120.782 119.914 0.081 0.000 2.656 40 V HA 0.673 4.793 4.120 0.000 0.000 0.307 40 V C -0.464 175.600 176.094 -0.050 0.000 1.051 40 V CA -1.083 61.229 62.300 0.020 0.000 0.893 40 V CB 1.946 33.762 31.823 -0.011 0.000 0.999 40 V HN 0.069 nan 8.190 nan 0.000 0.426 41 A N 3.780 126.560 122.820 -0.066 0.000 2.342 41 A HA 0.909 5.229 4.320 0.000 0.000 0.323 41 A C -0.973 176.511 177.584 -0.166 0.000 1.125 41 A CA -0.596 51.361 52.037 -0.134 0.000 0.785 41 A CB 1.702 20.656 19.000 -0.076 0.000 1.221 41 A HN 0.730 nan 8.150 nan 0.000 0.463 42 V N 3.708 123.456 119.914 -0.276 0.000 2.444 42 V HA 0.292 4.412 4.120 0.000 0.000 0.294 42 V C -0.272 175.714 176.094 -0.179 0.000 1.022 42 V CA -0.234 61.865 62.300 -0.335 0.000 0.850 42 V CB 1.425 32.713 31.823 -0.893 0.000 0.992 42 V HN 0.767 nan 8.190 nan 0.000 0.426 43 I N 5.415 125.943 120.570 -0.069 0.000 2.436 43 I HA 0.195 4.365 4.170 0.000 0.000 0.289 43 I C -0.410 175.764 176.117 0.096 0.000 1.083 43 I CA 0.336 61.646 61.300 0.017 0.000 1.372 43 I CB 0.110 38.112 38.000 0.003 0.000 1.408 43 I HN 0.549 nan 8.210 nan 0.000 0.516 44 F N 7.577 127.555 119.950 0.047 0.000 2.388 44 F HA 0.755 5.282 4.527 0.000 0.000 0.358 44 F C -0.078 175.771 175.800 0.082 0.000 1.122 44 F CA -0.297 57.773 58.000 0.116 0.000 1.056 44 F CB 0.752 39.884 39.000 0.220 0.000 1.155 44 F HN 0.510 nan 8.300 nan 0.000 0.461 45 A N 4.218 126.780 122.820 -0.430 0.000 2.594 45 A HA 0.783 5.103 4.320 0.000 0.000 0.296 45 A C -1.508 175.893 177.584 -0.304 0.000 1.056 45 A CA -0.348 51.386 52.037 -0.505 0.000 0.693 45 A CB 0.503 18.805 19.000 -1.164 0.000 1.278 45 A HN 1.212 nan 8.150 nan 0.000 0.408 46 A N 1.046 123.744 122.820 -0.204 0.000 2.246 46 A HA 0.813 5.133 4.320 0.000 0.000 0.291 46 A C 0.064 177.535 177.584 -0.187 0.000 1.103 46 A CA -0.327 51.544 52.037 -0.277 0.000 0.844 46 A CB 0.319 19.055 19.000 -0.440 0.000 1.136 46 A HN 0.925 nan 8.150 nan 0.000 0.500 47 N N -1.570 117.033 118.700 -0.162 0.000 2.321 47 N HA 0.517 5.257 4.740 0.000 0.000 0.290 47 N C -1.211 174.330 175.510 0.052 0.000 1.212 47 N CA -0.522 52.522 53.050 -0.011 0.000 0.767 47 N CB 2.217 40.735 38.487 0.053 0.000 1.494 47 N HN 0.650 nan 8.380 nan 0.000 0.479 48 I N 1.334 121.914 120.570 0.018 0.000 2.307 48 I HA 0.425 4.595 4.170 0.000 0.000 0.289 48 I C -0.934 175.018 176.117 -0.276 0.000 1.021 48 I CA -0.234 61.041 61.300 -0.042 0.000 1.224 48 I CB 0.089 37.933 38.000 -0.261 0.000 1.376 48 I HN 0.484 nan 8.210 nan 0.000 0.470 49 N N 5.570 124.009 118.700 -0.435 0.000 2.643 49 N HA 0.481 5.221 4.740 0.000 0.000 0.305 49 N C -1.756 173.556 175.510 -0.330 0.000 1.283 49 N CA -0.287 52.438 53.050 -0.543 0.000 0.946 49 N CB 0.706 38.591 38.487 -1.003 0.000 1.149 49 N HN 0.530 nan 8.380 nan 0.000 0.600 50 Y N -0.228 119.918 120.300 -0.256 0.000 2.433 50 Y HA 0.218 4.769 4.550 0.000 0.000 0.337 50 Y C -1.387 174.629 175.900 0.193 0.000 1.026 50 Y CA -1.090 57.000 58.100 -0.017 0.000 1.037 50 Y CB 1.283 39.683 38.460 -0.099 0.000 1.245 50 Y HN 0.385 nan 8.280 nan 0.000 0.443 51 D N 3.692 124.000 120.400 -0.153 0.000 2.380 51 D HA 0.170 4.810 4.640 0.000 0.000 0.230 51 D C 0.442 176.404 176.300 -0.563 0.000 1.154 51 D CA 0.183 54.066 54.000 -0.195 0.000 0.859 51 D CB 1.524 42.254 40.800 -0.118 0.000 1.045 51 D HN 0.768 nan 8.370 nan 0.000 0.495 52 T N 2.181 116.541 114.554 -0.323 0.000 2.867 52 T HA -0.033 4.317 4.350 0.000 0.000 0.268 52 T C 1.771 176.385 174.700 -0.143 0.000 1.057 52 T CA 1.115 63.087 62.100 -0.213 0.000 1.136 52 T CB 0.053 68.937 68.868 0.027 0.000 0.874 52 T HN 0.557 nan 8.240 nan 0.000 0.466 53 G N 1.534 110.266 108.800 -0.113 0.000 2.421 53 G HA2 -0.151 3.810 3.960 0.000 0.000 0.217 53 G HA3 -0.151 3.810 3.960 0.000 0.000 0.217 53 G C 1.708 176.563 174.900 -0.075 0.000 1.143 53 G CA 1.393 46.452 45.100 -0.068 0.000 0.784 53 G HN 0.612 nan 8.290 nan 0.000 0.541 54 T N -2.572 111.911 114.554 -0.118 0.000 3.060 54 T HA 0.251 4.601 4.350 0.000 0.000 0.249 54 T C 0.956 175.598 174.700 -0.095 0.000 1.079 54 T CA 0.378 62.427 62.100 -0.085 0.000 1.013 54 T CB 0.006 68.833 68.868 -0.068 0.000 0.975 54 T HN 0.317 nan 8.240 nan 0.000 0.518 55 K N 1.118 121.397 120.400 -0.203 0.000 3.125 55 K HA -0.141 4.179 4.320 0.000 0.000 0.268 55 K C -0.139 176.422 176.600 -0.065 0.000 1.078 55 K CA 0.868 57.075 56.287 -0.133 0.000 0.775 55 K CB -2.344 30.190 32.500 0.057 0.000 1.253 55 K HN 0.653 nan 8.250 nan 0.000 0.486 56 T N -1.982 112.422 114.554 -0.249 0.000 2.952 56 T HA 0.705 5.055 4.350 0.000 0.000 0.305 56 T C -0.535 174.242 174.700 0.128 0.000 1.064 56 T CA -0.199 61.934 62.100 0.055 0.000 1.008 56 T CB 1.703 70.639 68.868 0.112 0.000 1.078 56 T HN 0.337 nan 8.240 nan 0.000 0.459 57 A N 3.279 126.319 122.820 0.366 0.000 2.304 57 A HA 0.801 5.122 4.320 0.000 0.000 0.271 57 A C -0.805 177.089 177.584 0.517 0.000 1.091 57 A CA -0.530 51.724 52.037 0.362 0.000 0.812 57 A CB 0.055 19.123 19.000 0.113 0.000 1.056 57 A HN 1.310 nan 8.150 nan 0.000 0.489 58 Y N -1.111 119.409 120.300 0.368 0.000 2.609 58 Y HA 0.605 5.156 4.550 0.000 0.000 0.336 58 Y C -1.230 175.003 175.900 0.554 0.000 1.129 58 Y CA -1.709 56.667 58.100 0.461 0.000 1.040 58 Y CB 0.899 39.517 38.460 0.264 0.000 1.310 58 Y HN 0.554 nan 8.280 nan 0.000 0.460 59 L N 4.661 126.214 121.223 0.549 0.000 2.325 59 L HA 0.311 4.651 4.340 0.000 0.000 0.284 59 L C -0.298 176.624 176.870 0.088 0.000 1.089 59 L CA 0.150 55.105 54.840 0.192 0.000 0.836 59 L CB -0.285 41.688 42.059 -0.143 0.000 1.184 59 L HN 0.887 nan 8.230 nan 0.000 0.444 60 H N 5.326 124.280 119.070 -0.192 0.000 2.463 60 H HA 0.385 4.942 4.556 0.000 0.000 0.332 60 H C -1.656 173.454 175.328 -0.364 0.000 1.127 60 H CA -0.659 55.337 56.048 -0.087 0.000 1.238 60 H CB 0.984 30.692 29.762 -0.089 0.000 1.478 60 H HN 0.542 nan 8.280 nan 0.000 0.499 61 F N 4.103 123.716 119.950 -0.561 0.000 2.536 61 F HA 0.168 4.695 4.527 0.000 0.000 0.322 61 F C 0.557 176.004 175.800 -0.589 0.000 1.144 61 F CA -0.988 56.739 58.000 -0.455 0.000 0.924 61 F CB 1.245 40.132 39.000 -0.187 0.000 1.181 61 F HN 0.565 nan 8.300 nan 0.000 0.438 62 N N 1.947 120.447 118.700 -0.334 0.000 2.444 62 N HA 0.033 4.774 4.740 0.000 0.000 0.255 62 N C 0.322 175.828 175.510 -0.007 0.000 1.255 62 N CA -0.366 52.624 53.050 -0.099 0.000 0.933 62 N CB 1.094 39.590 38.487 0.015 0.000 1.143 62 N HN 0.554 nan 8.380 nan 0.000 0.453 63 E N 0.863 121.083 120.200 0.033 0.000 2.187 63 E HA -0.214 4.136 4.350 0.000 0.000 0.199 63 E C 1.115 177.717 176.600 0.002 0.000 1.004 63 E CA 1.502 57.916 56.400 0.023 0.000 0.813 63 E CB -0.134 29.587 29.700 0.035 0.000 0.736 63 E HN 0.562 nan 8.360 nan 0.000 0.468 64 N N -0.422 118.283 118.700 0.009 0.000 2.106 64 N HA -0.092 4.648 4.740 0.000 0.000 0.188 64 N C 1.802 177.304 175.510 -0.013 0.000 1.029 64 N CA 1.047 54.100 53.050 0.004 0.000 0.848 64 N CB -0.399 38.101 38.487 0.022 0.000 1.007 64 N HN 0.050 nan 8.380 nan 0.000 0.423 65 V N 1.271 121.181 119.914 -0.008 0.000 2.358 65 V HA -0.189 3.931 4.120 0.000 0.000 0.246 65 V C 2.461 178.511 176.094 -0.073 0.000 1.047 65 V CA 1.395 63.689 62.300 -0.011 0.000 1.035 65 V CB -0.544 31.301 31.823 0.037 0.000 0.658 65 V HN 0.234 nan 8.190 nan 0.000 0.452 66 Q N 0.388 120.146 119.800 -0.070 0.000 2.135 66 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 66 Q C 2.209 178.094 176.000 -0.193 0.000 0.981 66 Q CA 1.876 57.568 55.803 -0.186 0.000 0.856 66 Q CB -0.324 28.356 28.738 -0.097 0.000 0.902 66 Q HN 0.442 nan 8.270 nan 0.000 0.425 67 R N -1.242 119.193 120.500 -0.109 0.000 2.090 67 R HA 0.014 4.354 4.340 0.000 0.000 0.228 67 R C 2.156 178.391 176.300 -0.109 0.000 1.110 67 R CA 0.955 57.001 56.100 -0.090 0.000 0.973 67 R CB -0.502 29.770 30.300 -0.046 0.000 0.869 67 R HN 0.160 nan 8.270 nan 0.000 0.440 68 V N 0.416 120.263 119.914 -0.113 0.000 2.343 68 V HA -0.235 3.885 4.120 0.000 0.000 0.247 68 V C 1.862 177.851 176.094 -0.175 0.000 1.051 68 V CA 1.419 63.654 62.300 -0.108 0.000 1.036 68 V CB -0.394 31.381 31.823 -0.080 0.000 0.654 68 V HN 0.190 nan 8.190 nan 0.000 0.451 69 L N -0.217 120.815 121.223 -0.319 0.000 2.027 69 L HA -0.121 4.219 4.340 0.000 0.000 0.206 69 L C 2.183 178.811 176.870 -0.405 0.000 1.074 69 L CA 1.856 56.336 54.840 -0.600 0.000 0.745 69 L CB -1.247 40.087 42.059 -1.209 0.000 0.898 69 L HN 0.316 nan 8.230 nan 0.000 0.433 70 D N -0.746 119.495 120.400 -0.266 0.000 2.178 70 D HA -0.148 4.492 4.640 0.000 0.000 0.201 70 D C 1.230 177.503 176.300 -0.044 0.000 0.980 70 D CA 0.918 54.867 54.000 -0.086 0.000 0.842 70 D CB -0.120 40.638 40.800 -0.069 0.000 0.948 70 D HN 0.188 nan 8.370 nan 0.000 0.472 71 N N -0.357 118.302 118.700 -0.068 0.000 2.320 71 N HA 0.214 4.954 4.740 0.000 0.000 0.237 71 N C 0.924 176.414 175.510 -0.033 0.000 1.129 71 N CA -0.060 52.967 53.050 -0.038 0.000 0.854 71 N CB 0.313 38.777 38.487 -0.038 0.000 1.083 71 N HN -0.026 nan 8.380 nan 0.000 0.504 72 A N -0.602 122.200 122.820 -0.030 0.000 1.978 72 A HA -0.133 4.187 4.320 0.000 0.000 0.220 72 A C 2.066 179.653 177.584 0.005 0.000 1.170 72 A CA 1.400 53.430 52.037 -0.011 0.000 0.636 72 A CB -0.481 18.536 19.000 0.029 0.000 0.810 72 A HN 0.160 nan 8.150 nan 0.000 0.448 73 V N 0.282 120.202 119.914 0.010 0.000 2.407 73 V HA -0.233 3.888 4.120 0.000 0.000 0.248 73 V C 2.877 178.973 176.094 0.003 0.000 1.055 73 V CA 2.443 64.748 62.300 0.009 0.000 1.049 73 V CB -1.362 30.466 31.823 0.008 0.000 0.662 73 V HN 0.867 nan 8.190 nan 0.000 0.455 74 T N -3.428 111.125 114.554 -0.002 0.000 3.040 74 T HA -0.029 4.322 4.350 0.000 0.000 0.252 74 T C 1.703 176.401 174.700 -0.005 0.000 1.064 74 T CA 0.313 62.411 62.100 -0.003 0.000 1.110 74 T CB 0.087 68.952 68.868 -0.004 0.000 0.921 74 T HN 0.362 nan 8.240 nan 0.000 0.480 75 Q N 0.169 119.964 119.800 -0.010 0.000 2.339 75 Q HA 0.422 4.762 4.340 0.000 0.000 0.205 75 Q C 1.964 177.959 176.000 -0.008 0.000 0.925 75 Q CA 0.621 56.416 55.803 -0.012 0.000 0.898 75 Q CB 0.373 29.096 28.738 -0.024 0.000 1.013 75 Q HN 0.568 nan 8.270 nan 0.000 0.504 76 I N -0.432 120.135 120.570 -0.006 0.000 3.443 76 I HA 0.002 4.172 4.170 0.000 0.000 0.277 76 I C 1.867 177.990 176.117 0.010 0.000 1.169 76 I CA -0.108 61.193 61.300 0.001 0.000 1.419 76 I CB 0.171 38.171 38.000 0.001 0.000 1.331 76 I HN -0.066 nan 8.210 nan 0.000 0.458 77 R N 1.248 121.755 120.500 0.012 0.000 2.139 77 R HA -0.142 4.199 4.340 0.000 0.000 0.243 77 R C -0.572 175.736 176.300 0.014 0.000 1.145 77 R CA 1.547 57.656 56.100 0.014 0.000 0.976 77 R CB -2.182 28.126 30.300 0.013 0.000 0.866 77 R HN 0.327 nan 8.270 nan 0.000 0.449 78 P HA -0.064 nan 4.420 nan 0.000 0.218 78 P C 1.472 178.783 177.300 0.019 0.000 1.149 78 P CA 0.942 64.049 63.100 0.012 0.000 0.817 78 P CB -0.071 31.634 31.700 0.009 0.000 0.785 79 L N -0.890 120.346 121.223 0.022 0.000 2.027 79 L HA -0.181 4.159 4.340 0.000 0.000 0.206 79 L C 2.537 179.427 176.870 0.034 0.000 1.074 79 L CA 1.577 56.436 54.840 0.032 0.000 0.745 79 L CB -1.163 40.913 42.059 0.028 0.000 0.898 79 L HN 0.003 nan 8.230 nan 0.000 0.433 80 Q N -0.297 119.519 119.800 0.028 0.000 2.170 80 Q HA -0.275 4.065 4.340 0.000 0.000 0.203 80 Q C 2.217 178.233 176.000 0.026 0.000 0.976 80 Q CA 1.394 57.215 55.803 0.029 0.000 0.858 80 Q CB -0.132 28.622 28.738 0.027 0.000 0.907 80 Q HN 0.503 nan 8.270 nan 0.000 0.433 81 Q N 0.681 120.494 119.800 0.022 0.000 2.167 81 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 81 Q C 1.764 177.776 176.000 0.019 0.000 0.970 81 Q CA 1.019 56.832 55.803 0.018 0.000 0.855 81 Q CB 0.152 28.898 28.738 0.013 0.000 0.911 81 Q HN 0.429 nan 8.270 nan 0.000 0.438 82 Q N -1.501 118.313 119.800 0.024 0.000 2.369 82 Q HA -0.027 4.314 4.340 0.000 0.000 0.206 82 Q C 0.704 176.721 176.000 0.029 0.000 0.963 82 Q CA 0.728 56.547 55.803 0.026 0.000 0.894 82 Q CB 0.386 29.145 28.738 0.035 0.000 0.965 82 Q HN 0.653 nan 8.270 nan 0.000 0.475 83 G N 0.351 109.171 108.800 0.033 0.000 2.184 83 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 83 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 83 G C 0.087 175.017 174.900 0.049 0.000 0.995 83 G CA -0.327 44.794 45.100 0.036 0.000 0.651 83 G HN 0.254 nan 8.290 nan 0.000 0.511 84 I N 1.848 122.451 120.570 0.055 0.000 2.452 84 I HA 0.207 4.377 4.170 0.000 0.000 0.287 84 I C 0.710 176.862 176.117 0.058 0.000 1.079 84 I CA 0.002 61.342 61.300 0.066 0.000 1.387 84 I CB 0.783 38.828 38.000 0.075 0.000 1.404 84 I HN -0.035 nan 8.210 nan 0.000 0.522 85 K N 5.661 126.102 120.400 0.069 0.000 2.297 85 K HA 0.407 4.727 4.320 0.000 0.000 0.286 85 K C -0.828 175.803 176.600 0.052 0.000 1.053 85 K CA -0.454 55.876 56.287 0.071 0.000 0.940 85 K CB 1.466 34.030 32.500 0.106 0.000 1.019 85 K HN 0.343 nan 8.250 nan 0.000 0.475 86 V N 5.278 125.216 119.914 0.040 0.000 2.370 86 V HA 0.252 4.372 4.120 0.000 0.000 0.283 86 V C -0.406 175.702 176.094 0.023 0.000 1.023 86 V CA -0.912 61.398 62.300 0.017 0.000 0.857 86 V CB 1.024 32.854 31.823 0.011 0.000 0.985 86 V HN 0.522 nan 8.190 nan 0.000 0.443 87 L N 4.868 126.093 121.223 0.005 0.000 2.331 87 L HA 0.594 4.934 4.340 0.000 0.000 0.275 87 L C -0.408 176.455 176.870 -0.012 0.000 1.022 87 L CA -0.390 54.458 54.840 0.014 0.000 0.812 87 L CB 1.669 43.757 42.059 0.049 0.000 1.257 87 L HN 0.579 nan 8.230 nan 0.000 0.435 88 L N 1.534 122.756 121.223 -0.002 0.000 2.275 88 L HA 0.568 4.908 4.340 0.000 0.000 0.288 88 L C -0.002 176.852 176.870 -0.027 0.000 1.046 88 L CA 0.513 55.354 54.840 0.002 0.000 0.805 88 L CB 1.428 43.516 42.059 0.047 0.000 1.193 88 L HN 0.579 nan 8.230 nan 0.000 0.426 89 S N 3.510 119.207 115.700 -0.006 0.000 2.525 89 S HA 0.806 5.276 4.470 0.000 0.000 0.290 89 S C -0.844 173.752 174.600 -0.006 0.000 1.152 89 S CA -0.585 57.635 58.200 0.034 0.000 1.072 89 S CB 1.063 64.377 63.200 0.190 0.000 1.027 89 S HN 0.484 nan 8.310 nan 0.000 0.500 90 V N 5.633 125.576 119.914 0.049 0.000 2.604 90 V HA 0.601 4.721 4.120 0.000 0.000 0.305 90 V C -0.291 176.018 176.094 0.359 0.000 1.043 90 V CA -0.675 61.731 62.300 0.177 0.000 0.888 90 V CB 1.472 33.471 31.823 0.294 0.000 0.995 90 V HN 0.799 nan 8.190 nan 0.000 0.429 91 L N 1.983 123.332 121.223 0.209 0.000 2.309 91 L HA 0.811 5.151 4.340 0.000 0.000 0.261 91 L C 0.819 177.664 176.870 -0.042 0.000 1.021 91 L CA -0.611 54.309 54.840 0.134 0.000 0.823 91 L CB 2.369 44.459 42.059 0.052 0.000 1.366 91 L HN 0.826 nan 8.230 nan 0.000 0.423 92 G N -0.389 108.309 108.800 -0.171 0.000 2.636 92 G HA2 0.052 4.012 3.960 0.000 0.000 0.246 92 G HA3 0.052 4.012 3.960 0.000 0.000 0.246 92 G C -0.120 174.603 174.900 -0.294 0.000 1.216 92 G CA -0.158 44.726 45.100 -0.359 0.000 0.854 92 G HN 0.804 nan 8.290 nan 0.000 0.572 93 N N -0.849 117.623 118.700 -0.380 0.000 2.536 93 N HA 0.041 4.781 4.740 0.000 0.000 0.286 93 N C -0.218 175.101 175.510 -0.319 0.000 1.577 93 N CA -0.525 52.318 53.050 -0.345 0.000 0.883 93 N CB -0.073 38.313 38.487 -0.167 0.000 1.390 93 N HN 0.690 nan 8.380 nan 0.000 0.491 94 H N -0.490 118.504 119.070 -0.126 0.000 2.899 94 H HA -0.148 4.408 4.556 0.000 0.000 0.282 94 H C -0.172 175.067 175.328 -0.149 0.000 1.198 94 H CA 0.836 56.811 56.048 -0.122 0.000 1.140 94 H CB -1.628 28.078 29.762 -0.094 0.000 1.317 94 H HN 0.662 nan 8.280 nan 0.000 0.375 95 Q N -0.405 119.287 119.800 -0.179 0.000 2.155 95 Q HA 0.331 4.671 4.340 0.000 0.000 0.220 95 Q C 1.744 177.566 176.000 -0.296 0.000 0.819 95 Q CA 0.362 56.069 55.803 -0.160 0.000 1.032 95 Q CB 1.421 30.100 28.738 -0.099 0.000 1.151 95 Q HN 0.632 nan 8.270 nan 0.000 0.487 96 G N 1.589 110.157 108.800 -0.387 0.000 2.640 96 G HA2 -0.377 3.583 3.960 0.000 0.000 0.226 96 G HA3 -0.377 3.583 3.960 0.000 0.000 0.226 96 G C 0.448 174.930 174.900 -0.697 0.000 1.222 96 G CA -0.121 44.683 45.100 -0.494 0.000 0.729 96 G HN 0.551 nan 8.290 nan 0.000 0.516 97 A N 1.280 123.636 122.820 -0.774 0.000 2.491 97 A HA 0.678 4.998 4.320 0.000 0.000 0.261 97 A C 0.847 177.920 177.584 -0.852 0.000 1.101 97 A CA 1.509 53.080 52.037 -0.777 0.000 0.772 97 A CB 0.273 18.942 19.000 -0.553 0.000 1.043 97 A HN 2.036 nan 8.150 nan 0.000 0.501 98 G N 0.257 108.505 108.800 -0.920 0.000 2.798 98 G HA2 0.531 4.491 3.960 0.000 0.000 0.286 98 G HA3 0.531 4.491 3.960 0.000 0.000 0.286 98 G C -0.079 174.467 174.900 -0.590 0.000 1.389 98 G CA -0.589 43.928 45.100 -0.970 0.000 0.894 98 G HN 0.338 nan 8.290 nan 0.000 0.488 99 F N 0.456 120.332 119.950 -0.124 0.000 2.293 99 F HA 0.133 4.660 4.527 0.000 0.000 0.300 99 F C 2.513 178.392 175.800 0.131 0.000 1.086 99 F CA 0.900 58.930 58.000 0.050 0.000 1.375 99 F CB -0.202 38.761 39.000 -0.062 0.000 1.045 99 F HN 0.393 nan 8.300 nan 0.000 0.516 100 A N -0.771 122.170 122.820 0.202 0.000 2.577 100 A HA 0.201 4.521 4.320 0.000 0.000 0.280 100 A C 1.330 178.936 177.584 0.036 0.000 1.331 100 A CA -0.102 51.985 52.037 0.083 0.000 0.935 100 A CB -0.903 18.012 19.000 -0.141 0.000 1.082 100 A HN 0.404 nan 8.150 nan 0.000 0.525 101 N N -1.184 117.548 118.700 0.053 0.000 2.166 101 N HA 0.205 4.945 4.740 0.000 0.000 0.213 101 N C -0.830 174.586 175.510 -0.156 0.000 1.222 101 N CA -0.143 52.869 53.050 -0.062 0.000 0.900 101 N CB 0.395 38.803 38.487 -0.132 0.000 1.055 101 N HN 0.425 nan 8.380 nan 0.000 0.515 102 F N 1.670 121.655 119.950 0.058 0.000 2.578 102 F HA 0.143 4.670 4.527 0.000 0.000 0.376 102 F C -1.334 174.503 175.800 0.061 0.000 1.085 102 F CA -1.388 56.653 58.000 0.068 0.000 1.260 102 F CB 0.822 39.887 39.000 0.108 0.000 1.095 102 F HN 0.024 nan 8.300 nan 0.000 0.573 103 P HA -0.038 nan 4.420 nan 0.000 0.225 103 P C -0.440 176.943 177.300 0.138 0.000 1.156 103 P CA 0.858 64.042 63.100 0.141 0.000 0.787 103 P CB 0.286 32.061 31.700 0.125 0.000 0.802 104 S N -3.044 112.760 115.700 0.173 0.000 2.625 104 S HA 0.248 4.718 4.470 0.000 0.000 0.271 104 S C 0.726 175.355 174.600 0.049 0.000 1.161 104 S CA -0.728 57.531 58.200 0.098 0.000 0.820 104 S CB 1.353 64.587 63.200 0.057 0.000 1.137 104 S HN -0.198 nan 8.310 nan 0.000 0.470 105 Q N 0.284 119.975 119.800 -0.182 0.000 2.084 105 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 105 Q C 1.469 177.358 176.000 -0.184 0.000 0.978 105 Q CA 1.873 57.401 55.803 -0.458 0.000 0.844 105 Q CB -0.419 27.864 28.738 -0.757 0.000 0.898 105 Q HN 0.751 nan 8.270 nan 0.000 0.426 106 Q N -0.164 119.574 119.800 -0.103 0.000 2.170 106 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 106 Q C 1.917 177.907 176.000 -0.016 0.000 0.976 106 Q CA 1.436 57.211 55.803 -0.048 0.000 0.858 106 Q CB -0.456 28.272 28.738 -0.017 0.000 0.907 106 Q HN 0.451 nan 8.270 nan 0.000 0.433 107 A N 0.962 123.797 122.820 0.026 0.000 1.897 107 A HA 0.029 4.349 4.320 0.000 0.000 0.215 107 A C 2.328 179.821 177.584 -0.152 0.000 1.181 107 A CA 1.639 53.734 52.037 0.097 0.000 0.620 107 A CB -0.587 18.584 19.000 0.285 0.000 0.821 107 A HN 0.344 nan 8.150 nan 0.000 0.443 108 A N -0.840 121.774 122.820 -0.343 0.000 1.930 108 A HA -0.068 4.252 4.320 0.000 0.000 0.217 108 A C 2.461 179.822 177.584 -0.372 0.000 1.175 108 A CA 2.056 53.595 52.037 -0.830 0.000 0.627 108 A CB -0.856 17.961 19.000 -0.306 0.000 0.815 108 A HN 0.541 nan 8.150 nan 0.000 0.443 109 S N -0.335 115.264 115.700 -0.168 0.000 2.368 109 S HA -0.024 4.446 4.470 0.000 0.000 0.224 109 S C 2.174 176.749 174.600 -0.041 0.000 1.029 109 S CA 1.499 59.649 58.200 -0.082 0.000 0.988 109 S CB -0.450 62.711 63.200 -0.065 0.000 0.838 109 S HN 0.794 nan 8.310 nan 0.000 0.462 110 A N 0.290 123.100 122.820 -0.016 0.000 1.933 110 A HA 0.005 4.325 4.320 0.000 0.000 0.218 110 A C 1.954 179.599 177.584 0.103 0.000 1.175 110 A CA 1.491 53.558 52.037 0.049 0.000 0.628 110 A CB -0.967 18.086 19.000 0.089 0.000 0.814 110 A HN 0.663 nan 8.150 nan 0.000 0.444 111 F N 0.839 120.753 119.950 -0.059 0.000 2.186 111 F HA 0.033 4.560 4.527 0.000 0.000 0.299 111 F C 2.496 178.327 175.800 0.051 0.000 1.090 111 F CA 0.816 58.842 58.000 0.044 0.000 1.307 111 F CB -0.392 38.631 39.000 0.039 0.000 1.019 111 F HN 0.248 nan 8.300 nan 0.000 0.489 112 A N 0.219 123.064 122.820 0.041 0.000 1.908 112 A HA -0.284 4.036 4.320 0.000 0.000 0.218 112 A C 2.158 179.707 177.584 -0.057 0.000 1.181 112 A CA 2.100 54.136 52.037 -0.000 0.000 0.627 112 A CB -0.819 18.179 19.000 -0.003 0.000 0.818 112 A HN 0.383 nan 8.150 nan 0.000 0.445 113 K N 0.087 120.462 120.400 -0.042 0.000 2.057 113 K HA -0.159 4.162 4.320 0.000 0.000 0.207 113 K C 2.084 178.653 176.600 -0.051 0.000 1.049 113 K CA 2.019 58.284 56.287 -0.036 0.000 0.931 113 K CB -0.395 32.098 32.500 -0.011 0.000 0.714 113 K HN 0.634 nan 8.250 nan 0.000 0.440 114 Q N -0.144 119.610 119.800 -0.078 0.000 2.170 114 Q HA -0.087 4.254 4.340 0.000 0.000 0.203 114 Q C 2.089 178.036 176.000 -0.087 0.000 0.976 114 Q CA 1.394 57.157 55.803 -0.067 0.000 0.858 114 Q CB -0.076 28.617 28.738 -0.076 0.000 0.907 114 Q HN 0.308 nan 8.270 nan 0.000 0.433 115 L N -0.466 120.643 121.223 -0.190 0.000 2.095 115 L HA -0.121 4.219 4.340 0.000 0.000 0.204 115 L C 2.584 179.418 176.870 -0.060 0.000 1.080 115 L CA 0.727 55.480 54.840 -0.145 0.000 0.759 115 L CB -0.399 41.539 42.059 -0.202 0.000 0.914 115 L HN 0.129 nan 8.230 nan 0.000 0.439 116 S N -0.188 115.474 115.700 -0.063 0.000 2.359 116 S HA -0.216 4.254 4.470 0.000 0.000 0.224 116 S C 1.622 176.196 174.600 -0.043 0.000 1.035 116 S CA 1.763 59.935 58.200 -0.047 0.000 1.018 116 S CB -0.210 62.963 63.200 -0.046 0.000 0.876 116 S HN 0.397 nan 8.310 nan 0.000 0.448 117 D N 1.072 121.445 120.400 -0.045 0.000 2.144 117 D HA 0.031 4.671 4.640 0.000 0.000 0.199 117 D C 2.086 178.328 176.300 -0.096 0.000 0.984 117 D CA 1.185 55.147 54.000 -0.064 0.000 0.834 117 D CB -0.509 40.260 40.800 -0.050 0.000 0.955 117 D HN 0.452 nan 8.370 nan 0.000 0.465 118 A N 0.373 123.180 122.820 -0.021 0.000 1.930 118 A HA -0.091 4.229 4.320 0.000 0.000 0.217 118 A C 2.468 180.083 177.584 0.051 0.000 1.175 118 A CA 0.886 52.947 52.037 0.040 0.000 0.627 118 A CB -0.598 18.579 19.000 0.295 0.000 0.815 118 A HN 0.132 nan 8.150 nan 0.000 0.443 119 V N -0.107 119.827 119.914 0.034 0.000 2.295 119 V HA -0.254 3.866 4.120 0.000 0.000 0.246 119 V C 3.039 179.125 176.094 -0.013 0.000 1.049 119 V CA 2.032 64.350 62.300 0.029 0.000 1.024 119 V CB -1.182 30.641 31.823 0.001 0.000 0.648 119 V HN 0.609 nan 8.190 nan 0.000 0.447 120 A N -0.516 122.267 122.820 -0.062 0.000 1.872 120 A HA -0.213 4.108 4.320 0.000 0.000 0.214 120 A C 2.353 179.848 177.584 -0.150 0.000 1.187 120 A CA 1.937 53.923 52.037 -0.085 0.000 0.614 120 A CB -0.497 18.453 19.000 -0.083 0.000 0.826 120 A HN 0.464 nan 8.150 nan 0.000 0.442 121 K N -1.660 118.571 120.400 -0.282 0.000 2.103 121 K HA -0.169 4.151 4.320 0.000 0.000 0.207 121 K C 0.811 177.084 176.600 -0.545 0.000 1.048 121 K CA 1.597 57.586 56.287 -0.496 0.000 0.930 121 K CB -0.204 31.816 32.500 -0.799 0.000 0.716 121 K HN 0.579 nan 8.250 nan 0.000 0.444 122 Y N -0.315 119.951 120.300 -0.057 0.000 2.485 122 Y HA 0.265 4.815 4.550 0.000 0.000 0.260 122 Y C 1.036 176.915 175.900 -0.036 0.000 1.173 122 Y CA -0.097 57.969 58.100 -0.057 0.000 1.252 122 Y CB 0.447 38.862 38.460 -0.075 0.000 1.123 122 Y HN 0.218 nan 8.280 nan 0.000 0.524 123 G N 1.207 110.035 108.800 0.047 0.000 2.341 123 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 123 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 123 G C 0.167 175.097 174.900 0.049 0.000 1.021 123 G CA 0.296 45.416 45.100 0.034 0.000 0.905 123 G HN 0.335 nan 8.290 nan 0.000 0.508 124 L N -1.044 120.217 121.223 0.064 0.000 2.479 124 L HA 0.368 4.708 4.340 0.000 0.000 0.248 124 L C 1.099 177.992 176.870 0.039 0.000 1.205 124 L CA -0.565 54.309 54.840 0.057 0.000 0.817 124 L CB 0.322 42.424 42.059 0.072 0.000 1.162 124 L HN -0.006 nan 8.230 nan 0.000 0.486 125 D N -0.206 120.219 120.400 0.041 0.000 2.369 125 D HA 0.266 4.906 4.640 0.000 0.000 0.211 125 D C 0.513 176.840 176.300 0.044 0.000 1.077 125 D CA 0.427 54.453 54.000 0.045 0.000 0.842 125 D CB 1.396 42.233 40.800 0.061 0.000 0.947 125 D HN 0.700 nan 8.370 nan 0.000 0.509 126 G N -0.388 108.432 108.800 0.032 0.000 2.324 126 G HA2 0.279 4.239 3.960 0.000 0.000 0.293 126 G HA3 0.279 4.239 3.960 0.000 0.000 0.293 126 G C -1.890 173.002 174.900 -0.014 0.000 1.297 126 G CA -0.639 44.471 45.100 0.015 0.000 0.853 126 G HN -0.045 nan 8.290 nan 0.000 0.535 127 V N 0.236 120.111 119.914 -0.065 0.000 2.769 127 V HA 0.715 4.835 4.120 0.000 0.000 0.312 127 V C -0.999 174.991 176.094 -0.174 0.000 1.061 127 V CA -0.373 61.818 62.300 -0.182 0.000 0.931 127 V CB 2.061 33.666 31.823 -0.364 0.000 1.010 127 V HN 0.985 nan 8.190 nan 0.000 0.433 128 D N 1.806 122.099 120.400 -0.179 0.000 2.649 128 D HA 0.530 5.170 4.640 0.000 0.000 0.249 128 D C -1.318 174.921 176.300 -0.101 0.000 1.112 128 D CA -0.236 53.777 54.000 0.022 0.000 0.850 128 D CB 1.314 42.274 40.800 0.267 0.000 1.399 128 D HN 0.268 nan 8.370 nan 0.000 0.503 129 F N 1.947 122.023 119.950 0.211 0.000 2.415 129 F HA 0.367 4.894 4.527 0.000 0.000 0.348 129 F C 0.499 176.469 175.800 0.284 0.000 1.119 129 F CA -0.583 57.482 58.000 0.108 0.000 1.069 129 F CB 1.695 40.733 39.000 0.064 0.000 1.124 129 F HN 0.228 nan 8.300 nan 0.000 0.472 130 E N 2.271 122.816 120.200 0.575 0.000 2.331 130 E HA 0.064 4.414 4.350 0.000 0.000 0.243 130 E C -1.318 175.571 176.600 0.482 0.000 0.925 130 E CA -0.525 56.139 56.400 0.441 0.000 0.760 130 E CB 0.998 30.739 29.700 0.067 0.000 1.254 130 E HN 0.383 nan 8.360 nan 0.000 0.419 131 D N 3.348 123.986 120.400 0.397 0.000 2.551 131 D HA 0.053 4.693 4.640 0.000 0.000 0.223 131 D C -0.670 175.626 176.300 -0.006 0.000 1.144 131 D CA 0.391 54.489 54.000 0.164 0.000 1.025 131 D CB 0.031 40.896 40.800 0.108 0.000 1.085 131 D HN 0.352 nan 8.370 nan 0.000 0.506 132 E N 1.306 121.429 120.200 -0.129 0.000 2.356 132 E HA 0.224 4.574 4.350 0.000 0.000 0.275 132 E C -0.284 176.066 176.600 -0.418 0.000 0.904 132 E CA -0.794 55.376 56.400 -0.383 0.000 0.757 132 E CB 0.986 30.327 29.700 -0.599 0.000 1.232 132 E HN 0.353 nan 8.360 nan 0.000 0.442 133 Y N 0.194 120.404 120.300 -0.151 0.000 4.881 133 Y HA -0.369 4.181 4.550 0.000 0.000 0.241 133 Y C 1.155 176.768 175.900 -0.478 0.000 0.985 133 Y CA 0.313 58.232 58.100 -0.302 0.000 1.976 133 Y CB -1.946 36.250 38.460 -0.440 0.000 1.528 133 Y HN 0.551 nan 8.280 nan 0.000 0.581 134 A N 0.624 123.217 122.820 -0.377 0.000 1.933 134 A HA -0.126 4.194 4.320 0.000 0.000 0.218 134 A C 1.178 178.448 177.584 -0.523 0.000 1.175 134 A CA 1.592 53.262 52.037 -0.613 0.000 0.628 134 A CB -0.335 18.038 19.000 -1.045 0.000 0.814 134 A HN 0.581 nan 8.150 nan 0.000 0.444 135 E N -1.865 118.127 120.200 -0.347 0.000 2.257 135 E HA -0.207 4.143 4.350 0.000 0.000 0.217 135 E C -1.294 175.175 176.600 -0.219 0.000 1.248 135 E CA 0.240 56.537 56.400 -0.173 0.000 0.691 135 E CB -2.077 27.578 29.700 -0.076 0.000 1.185 135 E HN 0.711 nan 8.360 nan 0.000 0.377 136 Y N 0.385 120.577 120.300 -0.179 0.000 2.811 136 Y HA 0.040 4.590 4.550 0.000 0.000 0.334 136 Y C 1.915 177.721 175.900 -0.157 0.000 1.247 136 Y CA 1.814 59.793 58.100 -0.202 0.000 1.526 136 Y CB 0.591 38.940 38.460 -0.185 0.000 1.284 136 Y HN 0.475 nan 8.280 nan 0.000 0.586 137 G N 1.768 110.545 108.800 -0.037 0.000 2.339 137 G HA2 -0.260 3.700 3.960 0.000 0.000 0.209 137 G HA3 -0.260 3.700 3.960 0.000 0.000 0.209 137 G C 0.082 174.933 174.900 -0.080 0.000 1.015 137 G CA -0.185 44.886 45.100 -0.047 0.000 0.635 137 G HN 0.637 nan 8.290 nan 0.000 0.499 138 N N 1.081 119.712 118.700 -0.114 0.000 2.453 138 N HA 0.369 5.109 4.740 0.000 0.000 0.253 138 N C 0.490 175.933 175.510 -0.112 0.000 1.252 138 N CA 0.407 53.398 53.050 -0.098 0.000 0.917 138 N CB -0.041 38.386 38.487 -0.101 0.000 1.117 138 N HN 0.488 nan 8.380 nan 0.000 0.442 139 N N 0.192 118.876 118.700 -0.027 0.000 2.725 139 N HA -0.217 4.523 4.740 0.000 0.000 0.249 139 N C 0.520 176.067 175.510 0.062 0.000 1.103 139 N CA 0.280 53.362 53.050 0.054 0.000 0.707 139 N CB -1.136 37.456 38.487 0.175 0.000 1.043 139 N HN 0.965 nan 8.380 nan 0.000 0.553 140 G N -1.206 107.596 108.800 0.004 0.000 2.168 140 G HA2 -0.378 3.582 3.960 0.000 0.000 0.257 140 G HA3 -0.378 3.582 3.960 0.000 0.000 0.257 140 G C 0.392 175.273 174.900 -0.031 0.000 0.997 140 G CA 0.822 45.926 45.100 0.007 0.000 0.708 140 G HN 0.891 nan 8.290 nan 0.000 0.520 141 T N -1.641 112.834 114.554 -0.132 0.000 2.828 141 T HA 0.735 5.085 4.350 0.000 0.000 0.290 141 T C 0.850 175.491 174.700 -0.100 0.000 1.019 141 T CA 0.325 62.308 62.100 -0.196 0.000 1.031 141 T CB 1.933 70.546 68.868 -0.424 0.000 1.001 141 T HN 1.648 nan 8.240 nan 0.000 0.531 142 A N 1.202 123.974 122.820 -0.080 0.000 2.272 142 A HA 0.525 4.845 4.320 0.000 0.000 0.275 142 A C 0.543 178.107 177.584 -0.032 0.000 1.096 142 A CA -0.786 51.223 52.037 -0.047 0.000 0.822 142 A CB 0.161 19.137 19.000 -0.040 0.000 1.088 142 A HN 0.802 nan 8.150 nan 0.000 0.495 143 Q N -0.253 119.510 119.800 -0.062 0.000 2.318 143 Q HA 0.315 4.655 4.340 0.000 0.000 0.222 143 Q C -2.295 173.566 176.000 -0.232 0.000 1.003 143 Q CA -1.864 53.867 55.803 -0.120 0.000 0.936 143 Q CB -0.404 28.265 28.738 -0.114 0.000 1.204 143 Q HN 0.385 nan 8.270 nan 0.000 0.524 144 P HA -0.079 nan 4.420 nan 0.000 0.261 144 P C -0.454 176.700 177.300 -0.243 0.000 1.173 144 P CA 0.514 63.312 63.100 -0.504 0.000 0.760 144 P CB 0.289 31.611 31.700 -0.630 0.000 0.783 145 N N 1.571 120.168 118.700 -0.172 0.000 2.525 145 N HA 0.240 4.980 4.740 0.000 0.000 0.288 145 N C -0.265 175.173 175.510 -0.121 0.000 1.242 145 N CA -0.781 52.195 53.050 -0.123 0.000 0.905 145 N CB 1.421 39.849 38.487 -0.099 0.000 1.258 145 N HN 0.181 nan 8.380 nan 0.000 0.551 146 D N -0.250 120.075 120.400 -0.125 0.000 2.277 146 D HA -0.067 4.574 4.640 0.000 0.000 0.208 146 D C 1.499 177.656 176.300 -0.240 0.000 0.962 146 D CA 1.147 55.088 54.000 -0.100 0.000 0.865 146 D CB 0.067 40.878 40.800 0.018 0.000 0.939 146 D HN 0.619 nan 8.370 nan 0.000 0.510 147 S N -0.398 114.983 115.700 -0.533 0.000 2.475 147 S HA -0.015 4.455 4.470 0.000 0.000 0.224 147 S C 1.971 176.262 174.600 -0.516 0.000 1.042 147 S CA 0.277 57.914 58.200 -0.938 0.000 0.935 147 S CB 0.382 62.712 63.200 -1.450 0.000 0.801 147 S HN 0.056 nan 8.310 nan 0.000 0.509 148 S N 1.616 117.231 115.700 -0.141 0.000 2.369 148 S HA -0.182 4.288 4.470 0.000 0.000 0.225 148 S C 1.532 176.284 174.600 0.253 0.000 1.043 148 S CA 1.652 59.952 58.200 0.166 0.000 1.074 148 S CB -0.739 62.603 63.200 0.237 0.000 0.962 148 S HN 0.488 nan 8.310 nan 0.000 0.433 149 F N 1.814 121.787 119.950 0.037 0.000 2.186 149 F HA 0.031 4.558 4.527 0.000 0.000 0.299 149 F C 2.260 178.051 175.800 -0.016 0.000 1.090 149 F CA 0.931 58.949 58.000 0.030 0.000 1.307 149 F CB -0.812 38.202 39.000 0.023 0.000 1.019 149 F HN 0.081 nan 8.300 nan 0.000 0.489 150 V N -0.185 119.687 119.914 -0.070 0.000 2.343 150 V HA -0.307 3.813 4.120 0.000 0.000 0.247 150 V C 2.555 178.587 176.094 -0.103 0.000 1.051 150 V CA 2.092 64.305 62.300 -0.145 0.000 1.036 150 V CB -0.805 30.977 31.823 -0.067 0.000 0.654 150 V HN 0.329 nan 8.190 nan 0.000 0.451 151 H N -0.940 118.120 119.070 -0.017 0.000 2.321 151 H HA -0.070 4.486 4.556 0.000 0.000 0.300 151 H C 2.218 177.491 175.328 -0.092 0.000 1.087 151 H CA 1.379 57.409 56.048 -0.031 0.000 1.319 151 H CB -0.481 29.275 29.762 -0.010 0.000 1.379 151 H HN 0.189 nan 8.280 nan 0.000 0.501 152 L N 0.914 122.146 121.223 0.016 0.000 2.012 152 L HA -0.140 4.200 4.340 0.000 0.000 0.210 152 L C 2.407 179.185 176.870 -0.154 0.000 1.073 152 L CA 1.297 56.102 54.840 -0.058 0.000 0.748 152 L CB -0.928 41.157 42.059 0.043 0.000 0.891 152 L HN 0.059 nan 8.230 nan 0.000 0.431 153 V N -0.584 119.107 119.914 -0.370 0.000 2.427 153 V HA -0.246 3.874 4.120 0.000 0.000 0.248 153 V C 2.568 178.499 176.094 -0.272 0.000 1.051 153 V CA 1.939 63.968 62.300 -0.452 0.000 1.048 153 V CB -1.045 30.331 31.823 -0.745 0.000 0.666 153 V HN 0.459 nan 8.190 nan 0.000 0.456 154 T N 0.546 114.993 114.554 -0.178 0.000 2.737 154 T HA -0.109 4.241 4.350 0.000 0.000 0.265 154 T C 2.103 176.759 174.700 -0.074 0.000 1.038 154 T CA 1.623 63.663 62.100 -0.099 0.000 1.144 154 T CB -0.396 68.461 68.868 -0.019 0.000 0.866 154 T HN 0.564 nan 8.240 nan 0.000 0.434 155 A N 1.332 124.118 122.820 -0.056 0.000 1.898 155 A HA 0.030 4.350 4.320 0.000 0.000 0.216 155 A C 2.239 179.793 177.584 -0.050 0.000 1.181 155 A CA 1.159 53.169 52.037 -0.045 0.000 0.620 155 A CB -0.799 18.178 19.000 -0.040 0.000 0.819 155 A HN 0.385 nan 8.150 nan 0.000 0.442 156 L N 0.023 121.215 121.223 -0.053 0.000 2.017 156 L HA -0.102 4.239 4.340 0.000 0.000 0.208 156 L C 2.395 179.224 176.870 -0.068 0.000 1.073 156 L CA 2.577 57.393 54.840 -0.040 0.000 0.745 156 L CB -0.741 41.327 42.059 0.015 0.000 0.894 156 L HN 0.447 nan 8.230 nan 0.000 0.432 157 R N -0.237 120.200 120.500 -0.105 0.000 2.115 157 R HA -0.036 4.304 4.340 0.000 0.000 0.230 157 R C 2.077 178.331 176.300 -0.078 0.000 1.111 157 R CA 1.387 57.420 56.100 -0.111 0.000 0.976 157 R CB -0.503 29.704 30.300 -0.155 0.000 0.870 157 R HN 0.473 nan 8.270 nan 0.000 0.445 158 A N 0.272 123.052 122.820 -0.066 0.000 1.968 158 A HA -0.111 4.209 4.320 0.000 0.000 0.217 158 A C 1.691 179.249 177.584 -0.043 0.000 1.169 158 A CA 1.594 53.602 52.037 -0.049 0.000 0.638 158 A CB -0.578 18.397 19.000 -0.041 0.000 0.812 158 A HN 0.612 nan 8.150 nan 0.000 0.446 159 N N -0.379 118.294 118.700 -0.044 0.000 2.171 159 N HA -0.006 4.734 4.740 0.000 0.000 0.184 159 N C 0.629 176.115 175.510 -0.040 0.000 1.021 159 N CA 1.319 54.346 53.050 -0.039 0.000 0.854 159 N CB -0.147 38.316 38.487 -0.039 0.000 0.994 159 N HN 0.657 nan 8.380 nan 0.000 0.426 160 M N -0.834 118.739 119.600 -0.045 0.000 1.986 160 M HA 0.444 4.924 4.480 0.000 0.000 0.247 160 M C -2.603 173.668 176.300 -0.047 0.000 0.851 160 M CA -1.780 53.495 55.300 -0.042 0.000 0.785 160 M CB 1.960 34.536 32.600 -0.040 0.000 1.554 160 M HN -0.229 nan 8.290 nan 0.000 0.361 161 P HA -0.081 nan 4.420 nan 0.000 0.233 161 P C -0.046 177.230 177.300 -0.040 0.000 1.167 161 P CA 1.108 64.181 63.100 -0.046 0.000 0.770 161 P CB 0.022 31.699 31.700 -0.039 0.000 0.837 162 D N -2.014 118.368 120.400 -0.031 0.000 2.395 162 D HA 0.080 4.720 4.640 0.000 0.000 0.213 162 D C 0.497 176.787 176.300 -0.017 0.000 1.110 162 D CA 0.020 54.007 54.000 -0.022 0.000 0.835 162 D CB 0.102 40.894 40.800 -0.014 0.000 0.965 162 D HN -0.031 nan 8.370 nan 0.000 0.505 163 K N 0.401 120.786 120.400 -0.024 0.000 2.258 163 K HA 0.436 4.756 4.320 0.000 0.000 0.236 163 K C 0.346 176.934 176.600 -0.021 0.000 1.008 163 K CA -0.891 55.389 56.287 -0.013 0.000 0.869 163 K CB 1.902 34.393 32.500 -0.015 0.000 1.171 163 K HN -0.035 nan 8.250 nan 0.000 0.447 164 I N 2.312 122.887 120.570 0.009 0.000 2.519 164 I HA 0.267 4.437 4.170 0.000 0.000 0.287 164 I C 0.356 176.474 176.117 0.002 0.000 1.047 164 I CA -0.337 60.970 61.300 0.012 0.000 1.381 164 I CB 0.385 38.461 38.000 0.126 0.000 1.417 164 I HN 0.337 nan 8.210 nan 0.000 0.540 165 I N 5.248 125.806 120.570 -0.020 0.000 2.439 165 I HA 0.179 4.349 4.170 0.000 0.000 0.283 165 I C -0.115 176.095 176.117 0.156 0.000 1.023 165 I CA -0.244 61.055 61.300 -0.000 0.000 1.100 165 I CB 1.752 39.655 38.000 -0.161 0.000 1.238 165 I HN 0.576 nan 8.210 nan 0.000 0.445 166 S N 6.354 122.181 115.700 0.212 0.000 2.568 166 S HA 0.794 5.264 4.470 0.000 0.000 0.302 166 S C -0.926 173.804 174.600 0.217 0.000 1.082 166 S CA -0.817 57.450 58.200 0.111 0.000 1.009 166 S CB 2.699 65.821 63.200 -0.131 0.000 1.069 166 S HN 0.435 nan 8.310 nan 0.000 0.500 167 L N 2.235 123.386 121.223 -0.121 0.000 2.349 167 L HA 0.486 4.826 4.340 0.000 0.000 0.278 167 L C -1.302 175.418 176.870 -0.251 0.000 0.996 167 L CA -0.852 53.934 54.840 -0.091 0.000 0.825 167 L CB 1.268 43.021 42.059 -0.510 0.000 1.243 167 L HN 0.851 nan 8.230 nan 0.000 0.412 168 Y N 4.833 125.114 120.300 -0.032 0.000 2.585 168 Y HA 0.261 4.811 4.550 0.000 0.000 0.354 168 Y C 0.560 176.464 175.900 0.008 0.000 1.024 168 Y CA -0.142 58.030 58.100 0.121 0.000 1.321 168 Y CB 0.048 38.744 38.460 0.393 0.000 1.151 168 Y HN 0.769 nan 8.280 nan 0.000 0.525 169 N N 7.185 125.758 118.700 -0.212 0.000 2.380 169 N HA 0.137 4.878 4.740 0.000 0.000 0.292 169 N C -1.183 174.168 175.510 -0.266 0.000 1.302 169 N CA 0.711 53.628 53.050 -0.222 0.000 1.007 169 N CB -0.447 37.914 38.487 -0.211 0.000 1.408 169 N HN 0.792 nan 8.380 nan 0.000 0.487 170 I N 1.123 121.608 120.570 -0.142 0.000 2.721 170 I HA 0.424 4.594 4.170 0.000 0.000 0.292 170 I C -0.207 175.887 176.117 -0.039 0.000 1.674 170 I CA 0.028 61.267 61.300 -0.103 0.000 0.993 170 I CB 0.894 38.802 38.000 -0.153 0.000 1.448 170 I HN 0.643 nan 8.210 nan 0.000 0.500 171 G N 5.730 114.504 108.800 -0.042 0.000 2.795 171 G HA2 -0.141 3.819 3.960 0.000 0.000 0.664 171 G HA3 -0.141 3.819 3.960 0.000 0.000 0.664 171 G C -2.705 172.144 174.900 -0.085 0.000 1.381 171 G CA -0.300 44.774 45.100 -0.043 0.000 0.853 171 G HN 0.489 nan 8.290 nan 0.000 0.545 172 P HA -0.106 nan 4.420 nan 0.000 0.216 172 P C 2.365 179.555 177.300 -0.184 0.000 1.157 172 P CA 3.233 66.221 63.100 -0.186 0.000 0.880 172 P CB -0.087 31.397 31.700 -0.360 0.000 0.791 173 A N 0.033 122.704 122.820 -0.247 0.000 1.883 173 A HA -0.171 4.149 4.320 0.000 0.000 0.217 173 A C 2.339 179.758 177.584 -0.275 0.000 1.186 173 A CA 2.242 54.012 52.037 -0.446 0.000 0.624 173 A CB -1.698 16.622 19.000 -1.133 0.000 0.822 173 A HN 0.200 nan 8.150 nan 0.000 0.444 174 A N 0.009 122.693 122.820 -0.226 0.000 2.084 174 A HA -0.080 4.240 4.320 0.000 0.000 0.221 174 A C 2.053 179.612 177.584 -0.041 0.000 1.161 174 A CA 2.158 54.131 52.037 -0.106 0.000 0.653 174 A CB -0.686 18.246 19.000 -0.113 0.000 0.802 174 A HN 1.127 nan 8.150 nan 0.000 0.457 175 S N -2.043 113.635 115.700 -0.038 0.000 2.601 175 S HA 0.388 4.858 4.470 0.000 0.000 0.244 175 S C 0.425 175.034 174.600 0.015 0.000 1.001 175 S CA -0.584 57.607 58.200 -0.015 0.000 0.984 175 S CB 0.123 63.303 63.200 -0.034 0.000 0.842 175 S HN 0.473 nan 8.310 nan 0.000 0.474 176 R N 1.087 121.625 120.500 0.063 0.000 2.835 176 R HA 0.429 4.769 4.340 0.000 0.000 0.290 176 R C -0.084 176.329 176.300 0.188 0.000 1.410 176 R CA -0.091 56.066 56.100 0.095 0.000 1.590 176 R CB 0.267 30.606 30.300 0.065 0.000 1.288 176 R HN 0.331 nan 8.270 nan 0.000 0.637 177 L N -0.670 120.641 121.223 0.147 0.000 2.592 177 L HA 0.218 4.558 4.340 0.000 0.000 0.227 177 L C 0.642 177.567 176.870 0.092 0.000 1.127 177 L CA 0.402 55.330 54.840 0.146 0.000 0.884 177 L CB 0.570 42.700 42.059 0.119 0.000 1.065 177 L HN 0.095 nan 8.230 nan 0.000 0.457 178 S N -0.398 115.354 115.700 0.086 0.000 2.614 178 S HA 0.558 5.028 4.470 0.000 0.000 0.288 178 S C -1.697 172.974 174.600 0.118 0.000 1.137 178 S CA -0.366 57.877 58.200 0.071 0.000 0.992 178 S CB 1.306 64.530 63.200 0.040 0.000 1.026 178 S HN 0.138 nan 8.310 nan 0.000 0.486 179 Y N 3.739 124.014 120.300 -0.042 0.000 2.390 179 Y HA 0.530 5.080 4.550 0.000 0.000 0.324 179 Y C 0.027 175.906 175.900 -0.036 0.000 1.151 179 Y CA 0.596 58.663 58.100 -0.054 0.000 1.053 179 Y CB 0.957 39.347 38.460 -0.118 0.000 1.277 179 Y HN 1.267 nan 8.280 nan 0.000 0.432 180 G N 2.727 111.118 108.800 -0.682 0.000 2.693 180 G HA2 -0.103 3.857 3.960 0.000 0.000 0.226 180 G HA3 -0.103 3.857 3.960 0.000 0.000 0.226 180 G C 0.692 175.479 174.900 -0.189 0.000 1.354 180 G CA -0.192 44.643 45.100 -0.442 0.000 0.873 180 G HN 1.698 nan 8.290 nan 0.000 0.562 181 G N -1.103 107.629 108.800 -0.114 0.000 3.155 181 G HA2 0.461 4.421 3.960 0.000 0.000 0.213 181 G HA3 0.461 4.421 3.960 0.000 0.000 0.213 181 G C 0.302 175.179 174.900 -0.037 0.000 1.196 181 G CA 1.106 46.167 45.100 -0.065 0.000 0.846 181 G HN 1.322 nan 8.290 nan 0.000 0.516 182 V N 0.717 120.612 119.914 -0.031 0.000 2.409 182 V HA 0.308 4.428 4.120 0.000 0.000 0.291 182 V C -1.106 174.989 176.094 0.003 0.000 1.020 182 V CA -1.168 61.127 62.300 -0.007 0.000 0.848 182 V CB 1.924 33.752 31.823 0.008 0.000 0.990 182 V HN 0.118 nan 8.190 nan 0.000 0.430 183 D N 3.641 124.044 120.400 0.005 0.000 2.349 183 D HA 0.268 4.908 4.640 0.000 0.000 0.232 183 D C 0.663 176.976 176.300 0.023 0.000 1.071 183 D CA -0.400 53.612 54.000 0.021 0.000 0.832 183 D CB 2.188 43.001 40.800 0.022 0.000 1.086 183 D HN 0.414 nan 8.370 nan 0.000 0.504 184 V N 1.735 121.669 119.914 0.032 0.000 3.646 184 V HA 0.068 4.188 4.120 0.000 0.000 0.277 184 V C 1.636 177.825 176.094 0.157 0.000 1.274 184 V CA 0.249 62.557 62.300 0.014 0.000 1.164 184 V CB -0.270 31.500 31.823 -0.088 0.000 0.926 184 V HN 0.327 nan 8.190 nan 0.000 0.442 185 S N 2.736 118.540 115.700 0.174 0.000 2.359 185 S HA -0.248 4.223 4.470 0.000 0.000 0.223 185 S C 1.724 176.456 174.600 0.221 0.000 1.039 185 S CA 2.183 60.516 58.200 0.221 0.000 1.042 185 S CB -0.558 62.699 63.200 0.093 0.000 0.915 185 S HN 0.967 nan 8.310 nan 0.000 0.439 186 D N 1.057 121.517 120.400 0.101 0.000 2.384 186 D HA -0.127 4.513 4.640 0.000 0.000 0.222 186 D C 0.991 177.299 176.300 0.013 0.000 0.976 186 D CA 0.687 54.718 54.000 0.051 0.000 0.915 186 D CB -0.193 40.619 40.800 0.020 0.000 0.896 186 D HN 0.400 nan 8.370 nan 0.000 0.523 187 K N -0.476 119.914 120.400 -0.016 0.000 2.404 187 K HA 0.136 4.456 4.320 0.000 0.000 0.194 187 K C -0.083 176.351 176.600 -0.276 0.000 1.023 187 K CA -0.113 56.075 56.287 -0.165 0.000 1.094 187 K CB 0.322 32.666 32.500 -0.261 0.000 0.841 187 K HN 0.079 nan 8.250 nan 0.000 0.523 188 F N 0.713 120.617 119.950 -0.077 0.000 2.422 188 F HA 0.142 4.669 4.527 0.000 0.000 0.333 188 F C 1.258 176.970 175.800 -0.148 0.000 1.095 188 F CA -0.545 57.403 58.000 -0.087 0.000 1.038 188 F CB 1.389 40.352 39.000 -0.062 0.000 1.156 188 F HN -0.091 nan 8.300 nan 0.000 0.483 189 D N 1.425 121.795 120.400 -0.050 0.000 2.277 189 D HA -0.004 4.636 4.640 0.000 0.000 0.209 189 D C -0.522 175.432 176.300 -0.577 0.000 0.970 189 D CA 1.241 55.011 54.000 -0.382 0.000 0.874 189 D CB 0.476 40.940 40.800 -0.559 0.000 0.982 189 D HN 0.377 nan 8.370 nan 0.000 0.504 190 Y N -0.757 119.551 120.300 0.012 0.000 2.597 190 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 190 Y C -0.759 174.915 175.900 -0.376 0.000 1.097 190 Y CA -1.356 56.671 58.100 -0.122 0.000 1.037 190 Y CB 2.201 40.568 38.460 -0.154 0.000 1.305 190 Y HN -0.233 nan 8.280 nan 0.000 0.463 191 A N 1.527 124.243 122.820 -0.173 0.000 2.427 191 A HA 0.789 5.109 4.320 0.000 0.000 0.298 191 A C -2.173 175.320 177.584 -0.152 0.000 1.036 191 A CA -0.704 51.116 52.037 -0.361 0.000 0.701 191 A CB 0.585 19.435 19.000 -0.251 0.000 1.250 191 A HN 0.731 nan 8.150 nan 0.000 0.412 192 W N 1.092 122.401 121.300 0.014 0.000 2.962 192 W HA 0.700 5.360 4.660 0.000 0.000 0.341 192 W C -0.403 176.007 176.519 -0.183 0.000 1.155 192 W CA -1.538 55.766 57.345 -0.070 0.000 1.165 192 W CB 0.591 30.044 29.460 -0.011 0.000 1.435 192 W HN 0.634 nan 8.180 nan 0.000 0.546 193 N N 2.678 121.396 118.700 0.030 0.000 2.497 193 N HA 0.220 4.960 4.740 0.000 0.000 0.268 193 N C -1.324 174.059 175.510 -0.212 0.000 1.171 193 N CA -1.830 51.132 53.050 -0.146 0.000 0.948 193 N CB 1.275 39.660 38.487 -0.169 0.000 1.069 193 N HN 0.281 nan 8.380 nan 0.000 0.460 194 P HA 0.025 nan 4.420 nan 0.000 0.239 194 P C -0.626 176.120 177.300 -0.924 0.000 1.188 194 P CA 0.559 63.033 63.100 -1.043 0.000 0.794 194 P CB 0.085 30.744 31.700 -1.736 0.000 0.937 195 Y N 0.608 120.744 120.300 -0.274 0.000 2.477 195 Y HA 0.219 4.769 4.550 0.000 0.000 0.349 195 Y C 0.966 176.837 175.900 -0.048 0.000 0.977 195 Y CA -1.246 56.699 58.100 -0.259 0.000 1.214 195 Y CB -0.501 37.837 38.460 -0.202 0.000 1.124 195 Y HN -0.099 nan 8.280 nan 0.000 0.521 196 Y N 1.229 121.515 120.300 -0.022 0.000 2.811 196 Y HA 0.074 4.624 4.550 0.000 0.000 0.334 196 Y C 1.536 177.460 175.900 0.040 0.000 1.247 196 Y CA 0.105 58.207 58.100 0.003 0.000 1.526 196 Y CB 0.291 38.736 38.460 -0.026 0.000 1.284 196 Y HN 0.986 nan 8.280 nan 0.000 0.586 197 G N 1.757 110.681 108.800 0.206 0.000 2.160 197 G HA2 -0.276 3.685 3.960 0.000 0.000 0.251 197 G HA3 -0.276 3.685 3.960 0.000 0.000 0.251 197 G C -0.025 174.959 174.900 0.141 0.000 1.008 197 G CA 0.434 45.622 45.100 0.148 0.000 0.724 197 G HN 1.029 nan 8.290 nan 0.000 0.514 198 T N -3.770 110.877 114.554 0.155 0.000 2.864 198 T HA 0.651 5.001 4.350 0.000 0.000 0.289 198 T C -0.758 174.074 174.700 0.221 0.000 1.082 198 T CA -0.672 61.527 62.100 0.166 0.000 1.009 198 T CB 2.564 71.510 68.868 0.130 0.000 1.234 198 T HN 0.926 nan 8.240 nan 0.000 0.526 199 W N 1.899 123.205 121.300 0.009 0.000 2.424 199 W HA 0.486 5.146 4.660 0.000 0.000 0.318 199 W C -1.552 174.955 176.519 -0.020 0.000 1.016 199 W CA -0.683 56.652 57.345 -0.018 0.000 1.268 199 W CB 1.253 30.704 29.460 -0.015 0.000 1.297 199 W HN 0.831 nan 8.180 nan 0.000 0.428 200 Q N 5.214 124.832 119.800 -0.303 0.000 2.444 200 Q HA 0.146 4.486 4.340 0.000 0.000 0.251 200 Q C -0.590 175.175 176.000 -0.393 0.000 0.939 200 Q CA -0.639 55.035 55.803 -0.214 0.000 0.740 200 Q CB 2.606 31.320 28.738 -0.039 0.000 1.308 200 Q HN 0.137 nan 8.270 nan 0.000 0.461 201 V N 3.731 123.390 119.914 -0.425 0.000 2.485 201 V HA 0.085 4.206 4.120 0.000 0.000 0.287 201 V C -1.930 174.041 176.094 -0.206 0.000 1.022 201 V CA -0.872 61.183 62.300 -0.408 0.000 1.067 201 V CB -0.196 31.487 31.823 -0.232 0.000 0.967 201 V HN 0.546 nan 8.190 nan 0.000 0.479 202 P HA 0.128 nan 4.420 nan 0.000 0.268 202 P C 1.046 178.303 177.300 -0.071 0.000 1.204 202 P CA 0.177 63.203 63.100 -0.125 0.000 0.768 202 P CB 0.813 32.436 31.700 -0.128 0.000 0.842 203 G N 3.335 112.099 108.800 -0.059 0.000 2.598 203 G HA2 -0.105 3.856 3.960 0.000 0.000 0.215 203 G HA3 -0.105 3.856 3.960 0.000 0.000 0.215 203 G C 0.646 175.530 174.900 -0.025 0.000 1.131 203 G CA -0.135 44.947 45.100 -0.030 0.000 0.785 203 G HN 0.550 nan 8.290 nan 0.000 0.539 204 I N 1.544 122.082 120.570 -0.052 0.000 2.752 204 I HA 0.262 4.433 4.170 0.000 0.000 0.289 204 I C 1.146 177.256 176.117 -0.012 0.000 1.197 204 I CA -0.572 60.696 61.300 -0.053 0.000 1.432 204 I CB 0.809 38.730 38.000 -0.131 0.000 1.359 204 I HN 0.088 nan 8.210 nan 0.000 0.571 205 A N 8.731 131.554 122.820 0.005 0.000 3.110 205 A HA 0.265 4.585 4.320 0.000 0.000 0.265 205 A C -0.111 177.492 177.584 0.032 0.000 1.962 205 A CA 0.189 52.240 52.037 0.023 0.000 1.493 205 A CB -1.099 17.915 19.000 0.024 0.000 0.941 205 A HN 0.662 nan 8.150 nan 0.000 0.610 206 L N 0.606 121.851 121.223 0.038 0.000 2.342 206 L HA 0.436 4.777 4.340 0.000 0.000 0.271 206 L C -2.314 174.597 176.870 0.067 0.000 1.008 206 L CA -2.385 52.485 54.840 0.051 0.000 0.818 206 L CB 2.068 44.157 42.059 0.051 0.000 1.296 206 L HN 0.177 nan 8.230 nan 0.000 0.427 207 P HA 0.091 nan 4.420 nan 0.000 0.269 207 P C 0.112 177.462 177.300 0.083 0.000 1.215 207 P CA -0.283 62.850 63.100 0.055 0.000 0.780 207 P CB 0.594 32.322 31.700 0.047 0.000 0.898 208 K N 1.462 121.873 120.400 0.019 0.000 2.211 208 K HA -0.161 4.159 4.320 0.000 0.000 0.204 208 K C 1.711 178.371 176.600 0.101 0.000 1.047 208 K CA 1.635 57.895 56.287 -0.045 0.000 0.935 208 K CB -0.486 31.723 32.500 -0.486 0.000 0.728 208 K HN 0.467 nan 8.250 nan 0.000 0.452 209 A N 1.130 124.007 122.820 0.095 0.000 2.066 209 A HA -0.141 4.179 4.320 0.000 0.000 0.218 209 A C 1.606 179.338 177.584 0.247 0.000 1.157 209 A CA 1.025 53.154 52.037 0.154 0.000 0.670 209 A CB -0.066 19.004 19.000 0.118 0.000 0.804 209 A HN 0.321 nan 8.150 nan 0.000 0.453 210 Q N -0.880 119.069 119.800 0.248 0.000 2.247 210 Q HA 0.407 4.747 4.340 0.000 0.000 0.204 210 Q C -0.713 175.497 176.000 0.351 0.000 0.872 210 Q CA -0.121 55.887 55.803 0.342 0.000 0.951 210 Q CB 0.496 29.343 28.738 0.183 0.000 1.099 210 Q HN 0.518 nan 8.270 nan 0.000 0.501 211 L N -0.123 121.283 121.223 0.306 0.000 2.342 211 L HA 0.486 4.826 4.340 0.000 0.000 0.271 211 L C -0.268 176.720 176.870 0.196 0.000 1.008 211 L CA -0.814 54.170 54.840 0.239 0.000 0.818 211 L CB 2.170 44.367 42.059 0.231 0.000 1.296 211 L HN -0.183 nan 8.230 nan 0.000 0.427 212 S N 2.168 117.913 115.700 0.075 0.000 2.653 212 S HA 0.429 4.899 4.470 0.000 0.000 0.272 212 S C -2.157 172.253 174.600 -0.316 0.000 1.221 212 S CA -1.318 56.851 58.200 -0.052 0.000 1.149 212 S CB 1.086 64.333 63.200 0.079 0.000 1.029 212 S HN 0.313 nan 8.310 nan 0.000 0.481 213 P HA 0.158 nan 4.420 nan 0.000 0.225 213 P C 0.022 176.831 177.300 -0.818 0.000 1.156 213 P CA 0.430 62.857 63.100 -1.122 0.000 0.787 213 P CB 0.178 30.464 31.700 -2.357 0.000 0.802 214 A N -0.043 122.451 122.820 -0.543 0.000 2.327 214 A HA 0.663 4.983 4.320 0.000 0.000 0.283 214 A C -0.117 177.318 177.584 -0.248 0.000 1.127 214 A CA -0.176 51.766 52.037 -0.158 0.000 0.810 214 A CB 0.279 19.343 19.000 0.106 0.000 1.066 214 A HN 0.135 nan 8.150 nan 0.000 0.492 215 A N 1.579 124.328 122.820 -0.118 0.000 2.381 215 A HA 0.679 4.999 4.320 0.000 0.000 0.299 215 A C -0.498 177.090 177.584 0.007 0.000 1.049 215 A CA -0.029 51.982 52.037 -0.044 0.000 0.715 215 A CB 1.167 20.276 19.000 0.182 0.000 1.222 215 A HN 2.276 nan 8.150 nan 0.000 0.428 216 V N -0.262 119.593 119.914 -0.097 0.000 2.962 216 V HA 0.845 4.965 4.120 0.000 0.000 0.313 216 V C -0.613 175.402 176.094 -0.131 0.000 1.099 216 V CA -0.678 61.592 62.300 -0.050 0.000 0.971 216 V CB 1.826 33.630 31.823 -0.032 0.000 1.028 216 V HN 0.977 nan 8.190 nan 0.000 0.430 217 E N 3.483 123.570 120.200 -0.189 0.000 2.129 217 E HA 0.417 4.767 4.350 0.000 0.000 0.268 217 E C -0.836 175.679 176.600 -0.142 0.000 0.900 217 E CA -0.967 55.219 56.400 -0.356 0.000 0.755 217 E CB 1.500 30.798 29.700 -0.671 0.000 1.117 217 E HN 0.744 nan 8.360 nan 0.000 0.410 218 I N 4.635 125.146 120.570 -0.099 0.000 2.664 218 I HA 0.037 4.207 4.170 0.000 0.000 0.284 218 I C 1.452 177.554 176.117 -0.025 0.000 1.154 218 I CA 1.658 62.948 61.300 -0.016 0.000 1.402 218 I CB -0.003 37.998 38.000 0.002 0.000 1.395 218 I HN 1.026 nan 8.210 nan 0.000 0.545 219 G N 6.876 115.679 108.800 0.005 0.000 2.254 219 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 219 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 219 G C 1.237 176.144 174.900 0.012 0.000 1.003 219 G CA 0.022 45.128 45.100 0.011 0.000 0.622 219 G HN 0.539 nan 8.290 nan 0.000 0.507 220 R N 0.443 120.943 120.500 0.001 0.000 2.394 220 R HA 0.202 4.542 4.340 0.000 0.000 0.220 220 R C 0.656 176.981 176.300 0.042 0.000 0.887 220 R CA 0.936 57.051 56.100 0.025 0.000 1.034 220 R CB 0.646 30.968 30.300 0.037 0.000 1.179 220 R HN 0.527 nan 8.270 nan 0.000 0.561 221 T N -0.902 113.672 114.554 0.034 0.000 2.799 221 T HA 0.322 4.672 4.350 0.000 0.000 0.286 221 T C 0.371 175.107 174.700 0.060 0.000 0.973 221 T CA -0.460 61.675 62.100 0.058 0.000 1.035 221 T CB 2.104 71.011 68.868 0.066 0.000 0.932 221 T HN -0.195 nan 8.240 nan 0.000 0.469 222 S N 0.902 116.639 115.700 0.061 0.000 2.558 222 S HA 0.065 4.535 4.470 0.000 0.000 0.287 222 S C 1.559 176.197 174.600 0.064 0.000 1.321 222 S CA -0.471 57.763 58.200 0.055 0.000 1.048 222 S CB 0.406 63.636 63.200 0.050 0.000 0.844 222 S HN 0.837 nan 8.310 nan 0.000 0.512 223 R N 1.714 122.247 120.500 0.055 0.000 2.092 223 R HA -0.068 4.272 4.340 0.000 0.000 0.231 223 R C 2.554 178.888 176.300 0.056 0.000 1.119 223 R CA 1.800 57.935 56.100 0.057 0.000 0.970 223 R CB -0.368 29.956 30.300 0.042 0.000 0.864 223 R HN 0.749 nan 8.270 nan 0.000 0.440 224 S N -1.483 114.244 115.700 0.045 0.000 2.402 224 S HA -0.087 4.384 4.470 0.000 0.000 0.229 224 S C 1.768 176.398 174.600 0.050 0.000 1.021 224 S CA 1.476 59.699 58.200 0.038 0.000 0.974 224 S CB -0.251 62.965 63.200 0.028 0.000 0.800 224 S HN 0.276 nan 8.310 nan 0.000 0.484 225 T N 2.043 116.635 114.554 0.063 0.000 2.857 225 T HA 0.060 4.410 4.350 0.000 0.000 0.266 225 T C 1.871 176.642 174.700 0.118 0.000 1.048 225 T CA 1.160 63.308 62.100 0.080 0.000 1.139 225 T CB -0.458 68.458 68.868 0.080 0.000 0.874 225 T HN 0.277 nan 8.240 nan 0.000 0.455 226 V N 1.762 121.756 119.914 0.133 0.000 2.295 226 V HA -0.171 3.949 4.120 0.000 0.000 0.246 226 V C 2.898 179.104 176.094 0.187 0.000 1.049 226 V CA 1.822 64.243 62.300 0.202 0.000 1.024 226 V CB -1.165 30.779 31.823 0.202 0.000 0.648 226 V HN 0.522 nan 8.190 nan 0.000 0.447 227 A N 0.014 122.898 122.820 0.108 0.000 1.877 227 A HA -0.301 4.020 4.320 0.000 0.000 0.216 227 A C 2.041 179.655 177.584 0.050 0.000 1.186 227 A CA 2.207 54.279 52.037 0.058 0.000 0.620 227 A CB -0.781 18.236 19.000 0.028 0.000 0.822 227 A HN 0.617 nan 8.150 nan 0.000 0.443 228 D N -0.227 120.205 120.400 0.054 0.000 2.123 228 D HA -0.139 4.501 4.640 0.000 0.000 0.196 228 D C 1.772 178.100 176.300 0.047 0.000 0.992 228 D CA 1.422 55.439 54.000 0.028 0.000 0.833 228 D CB -0.187 40.625 40.800 0.021 0.000 0.954 228 D HN 0.419 nan 8.370 nan 0.000 0.455 229 L N -0.288 121.021 121.223 0.143 0.000 2.240 229 L HA 0.058 4.399 4.340 0.000 0.000 0.211 229 L C 2.505 179.587 176.870 0.353 0.000 1.106 229 L CA 0.749 55.748 54.840 0.265 0.000 0.793 229 L CB -0.363 41.905 42.059 0.348 0.000 0.927 229 L HN 0.088 nan 8.230 nan 0.000 0.446 230 A N 0.310 123.271 122.820 0.234 0.000 1.898 230 A HA -0.218 4.102 4.320 0.000 0.000 0.216 230 A C 2.354 179.934 177.584 -0.007 0.000 1.181 230 A CA 1.566 53.587 52.037 -0.026 0.000 0.620 230 A CB -0.379 18.478 19.000 -0.238 0.000 0.819 230 A HN 0.261 nan 8.150 nan 0.000 0.442 231 R N -0.099 120.401 120.500 0.000 0.000 2.075 231 R HA -0.033 4.307 4.340 0.000 0.000 0.232 231 R C 2.278 178.573 176.300 -0.008 0.000 1.126 231 R CA 1.822 57.912 56.100 -0.017 0.000 0.963 231 R CB -0.472 29.812 30.300 -0.026 0.000 0.858 231 R HN 0.514 nan 8.270 nan 0.000 0.435 232 R N -0.737 119.741 120.500 -0.036 0.000 2.115 232 R HA -0.071 4.269 4.340 0.000 0.000 0.230 232 R C 1.530 177.859 176.300 0.048 0.000 1.111 232 R CA 1.850 57.849 56.100 -0.169 0.000 0.976 232 R CB -0.240 29.742 30.300 -0.531 0.000 0.870 232 R HN 0.262 nan 8.270 nan 0.000 0.445 233 T N 0.384 115.128 114.554 0.317 0.000 2.622 233 T HA -0.147 4.203 4.350 0.000 0.000 0.266 233 T C 1.820 176.733 174.700 0.356 0.000 1.047 233 T CA 1.760 64.183 62.100 0.540 0.000 1.159 233 T CB -0.251 68.876 68.868 0.432 0.000 0.863 233 T HN 0.032 nan 8.240 nan 0.000 0.422 234 V N 2.188 122.206 119.914 0.173 0.000 2.261 234 V HA -0.187 3.933 4.120 0.000 0.000 0.246 234 V C 2.400 178.552 176.094 0.095 0.000 1.047 234 V CA 1.927 64.287 62.300 0.100 0.000 1.015 234 V CB -0.688 31.147 31.823 0.019 0.000 0.642 234 V HN 0.423 nan 8.190 nan 0.000 0.446 235 D N -0.146 120.295 120.400 0.068 0.000 2.149 235 D HA -0.169 4.472 4.640 0.000 0.000 0.198 235 D C 2.152 178.494 176.300 0.070 0.000 0.990 235 D CA 1.240 55.266 54.000 0.042 0.000 0.839 235 D CB -0.219 40.580 40.800 -0.001 0.000 0.948 235 D HN 0.543 nan 8.370 nan 0.000 0.460 236 E N -0.597 119.693 120.200 0.150 0.000 2.435 236 E HA 0.107 4.457 4.350 0.000 0.000 0.195 236 E C 1.097 177.759 176.600 0.104 0.000 1.029 236 E CA 0.517 57.049 56.400 0.220 0.000 0.865 236 E CB 0.411 30.418 29.700 0.511 0.000 0.833 236 E HN 0.333 nan 8.360 nan 0.000 0.510 237 G N 0.834 109.684 108.800 0.084 0.000 2.144 237 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 237 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 237 G C -0.244 174.562 174.900 -0.157 0.000 0.988 237 G CA -0.193 44.870 45.100 -0.062 0.000 0.659 237 G HN 0.165 nan 8.290 nan 0.000 0.522 238 Y N -0.168 120.234 120.300 0.171 0.000 2.307 238 Y HA 0.494 5.044 4.550 0.000 0.000 0.324 238 Y C 1.603 177.588 175.900 0.141 0.000 1.238 238 Y CA 0.691 58.883 58.100 0.154 0.000 1.280 238 Y CB 1.695 40.254 38.460 0.164 0.000 1.248 238 Y HN 0.092 nan 8.280 nan 0.000 0.508 239 G N 0.731 109.703 108.800 0.286 0.000 3.453 239 G HA2 0.392 4.352 3.960 0.000 0.000 0.263 239 G HA3 0.392 4.352 3.960 0.000 0.000 0.263 239 G C -0.856 174.177 174.900 0.222 0.000 1.060 239 G CA 0.002 45.236 45.100 0.224 0.000 0.793 239 G HN 0.346 nan 8.290 nan 0.000 0.532 240 V N -0.112 119.938 119.914 0.227 0.000 2.876 240 V HA 0.584 4.704 4.120 0.000 0.000 0.312 240 V C -1.575 174.611 176.094 0.153 0.000 1.085 240 V CA -1.173 61.222 62.300 0.159 0.000 0.945 240 V CB 2.107 34.032 31.823 0.170 0.000 1.017 240 V HN 0.184 nan 8.190 nan 0.000 0.428 241 Y N 4.047 124.295 120.300 -0.086 0.000 2.331 241 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 241 Y C -1.317 174.398 175.900 -0.308 0.000 1.020 241 Y CA -0.829 57.162 58.100 -0.182 0.000 1.136 241 Y CB 1.700 40.018 38.460 -0.237 0.000 1.157 241 Y HN 0.609 nan 8.280 nan 0.000 0.444 242 L N 5.576 126.351 121.223 -0.745 0.000 2.295 242 L HA 0.659 4.999 4.340 0.000 0.000 0.285 242 L C -0.663 175.709 176.870 -0.830 0.000 1.035 242 L CA 0.013 54.387 54.840 -0.776 0.000 0.806 242 L CB 1.697 43.261 42.059 -0.825 0.000 1.214 242 L HN 0.704 nan 8.230 nan 0.000 0.426 243 T N 5.053 119.209 114.554 -0.662 0.000 2.786 243 T HA 0.481 4.831 4.350 0.000 0.000 0.283 243 T C -1.038 173.346 174.700 -0.527 0.000 0.992 243 T CA -0.045 61.794 62.100 -0.435 0.000 0.954 243 T CB 0.320 69.134 68.868 -0.091 0.000 0.934 243 T HN 0.295 nan 8.240 nan 0.000 0.440 244 Y N 2.399 122.490 120.300 -0.348 0.000 2.342 244 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 244 Y C 1.066 176.760 175.900 -0.343 0.000 1.067 244 Y CA -0.782 57.077 58.100 -0.401 0.000 1.128 244 Y CB 1.044 39.094 38.460 -0.684 0.000 1.200 244 Y HN 0.783 nan 8.280 nan 0.000 0.464 245 N N 1.722 120.375 118.700 -0.078 0.000 2.726 245 N HA -0.211 4.529 4.740 0.000 0.000 0.253 245 N C -1.537 173.927 175.510 -0.076 0.000 1.059 245 N CA -0.028 52.972 53.050 -0.083 0.000 0.701 245 N CB -0.938 37.482 38.487 -0.111 0.000 0.899 245 N HN 0.598 nan 8.380 nan 0.000 0.548 246 L N 1.387 122.550 121.223 -0.100 0.000 2.455 246 L HA 0.318 4.658 4.340 0.000 0.000 0.272 246 L C 0.730 177.590 176.870 -0.017 0.000 1.174 246 L CA 0.185 54.977 54.840 -0.080 0.000 0.869 246 L CB 0.457 42.402 42.059 -0.189 0.000 1.130 246 L HN 0.449 nan 8.230 nan 0.000 0.474 247 D N 2.146 122.562 120.400 0.027 0.000 2.624 247 D HA 0.514 5.154 4.640 0.000 0.000 0.257 247 D C 0.646 176.994 176.300 0.080 0.000 1.167 247 D CA -0.112 53.914 54.000 0.044 0.000 1.086 247 D CB 0.540 41.363 40.800 0.038 0.000 1.210 247 D HN 0.477 nan 8.370 nan 0.000 0.631 248 G N -1.791 107.050 108.800 0.068 0.000 3.284 248 G HA2 0.419 4.379 3.960 0.000 0.000 0.236 248 G HA3 0.419 4.379 3.960 0.000 0.000 0.236 248 G C 0.585 175.531 174.900 0.077 0.000 1.158 248 G CA -0.182 44.961 45.100 0.072 0.000 0.774 248 G HN 0.580 nan 8.290 nan 0.000 0.545 249 G N -0.346 108.507 108.800 0.088 0.000 2.537 249 G HA2 0.347 4.307 3.960 0.000 0.000 0.273 249 G HA3 0.347 4.307 3.960 0.000 0.000 0.273 249 G C -0.629 174.346 174.900 0.125 0.000 1.189 249 G CA -0.432 44.718 45.100 0.083 0.000 0.881 249 G HN 0.004 nan 8.290 nan 0.000 0.535 250 D N -0.064 120.397 120.400 0.101 0.000 2.541 250 D HA 0.065 4.705 4.640 0.000 0.000 0.231 250 D C 1.142 177.540 176.300 0.163 0.000 1.163 250 D CA -0.164 53.911 54.000 0.125 0.000 1.077 250 D CB 0.201 41.044 40.800 0.072 0.000 1.110 250 D HN 0.169 nan 8.370 nan 0.000 0.499 251 R N 0.701 121.354 120.500 0.255 0.000 2.541 251 R HA 0.090 4.430 4.340 0.000 0.000 0.245 251 R C 1.790 178.185 176.300 0.157 0.000 1.154 251 R CA 0.075 56.275 56.100 0.167 0.000 1.179 251 R CB -0.109 30.247 30.300 0.092 0.000 1.189 251 R HN 0.194 nan 8.270 nan 0.000 0.526 252 T N -0.233 114.479 114.554 0.263 0.000 2.699 252 T HA -0.246 4.104 4.350 0.000 0.000 0.268 252 T C 1.883 176.615 174.700 0.053 0.000 1.036 252 T CA 1.750 63.983 62.100 0.223 0.000 1.147 252 T CB -0.099 68.863 68.868 0.157 0.000 0.862 252 T HN 0.443 nan 8.240 nan 0.000 0.446 253 A N 1.417 124.258 122.820 0.036 0.000 2.014 253 A HA -0.044 4.276 4.320 0.000 0.000 0.218 253 A C 1.942 179.515 177.584 -0.017 0.000 1.163 253 A CA 1.598 53.636 52.037 0.002 0.000 0.652 253 A CB -0.470 18.539 19.000 0.015 0.000 0.808 253 A HN 0.464 nan 8.150 nan 0.000 0.449 254 D N -0.401 119.998 120.400 -0.003 0.000 2.123 254 D HA -0.063 4.577 4.640 0.000 0.000 0.200 254 D C 1.815 178.104 176.300 -0.018 0.000 0.976 254 D CA 1.232 55.246 54.000 0.023 0.000 0.831 254 D CB -0.164 40.669 40.800 0.054 0.000 0.974 254 D HN 0.197 nan 8.370 nan 0.000 0.469 255 V N 0.396 120.212 119.914 -0.164 0.000 2.427 255 V HA -0.197 3.923 4.120 0.000 0.000 0.248 255 V C 2.246 177.932 176.094 -0.680 0.000 1.051 255 V CA 1.564 63.548 62.300 -0.527 0.000 1.048 255 V CB -0.431 31.037 31.823 -0.593 0.000 0.666 255 V HN 0.164 nan 8.190 nan 0.000 0.456 256 S N 0.205 115.710 115.700 -0.325 0.000 2.402 256 S HA -0.079 4.391 4.470 0.000 0.000 0.229 256 S C 2.227 176.704 174.600 -0.205 0.000 1.021 256 S CA 1.156 59.204 58.200 -0.253 0.000 0.974 256 S CB -0.373 62.753 63.200 -0.124 0.000 0.800 256 S HN 0.642 nan 8.310 nan 0.000 0.484 257 A N 1.317 124.061 122.820 -0.127 0.000 1.978 257 A HA -0.090 4.230 4.320 0.000 0.000 0.220 257 A C 1.886 179.459 177.584 -0.019 0.000 1.170 257 A CA 1.705 53.718 52.037 -0.039 0.000 0.636 257 A CB -0.686 18.332 19.000 0.030 0.000 0.810 257 A HN 0.691 nan 8.150 nan 0.000 0.448 258 F N 0.158 120.019 119.950 -0.147 0.000 2.505 258 F HA 0.073 4.600 4.527 0.000 0.000 0.289 258 F C 2.135 177.731 175.800 -0.340 0.000 1.101 258 F CA 1.415 59.225 58.000 -0.316 0.000 1.446 258 F CB -1.184 37.533 39.000 -0.472 0.000 1.123 258 F HN 0.115 nan 8.300 nan 0.000 0.564 259 T N -1.061 113.171 114.554 -0.537 0.000 2.833 259 T HA -0.170 4.180 4.350 0.000 0.000 0.269 259 T C 2.081 176.714 174.700 -0.111 0.000 1.054 259 T CA 1.433 63.386 62.100 -0.245 0.000 1.135 259 T CB -0.667 68.030 68.868 -0.284 0.000 0.869 259 T HN 0.444 nan 8.240 nan 0.000 0.466 260 R N 1.031 121.450 120.500 -0.134 0.000 2.081 260 R HA -0.110 4.230 4.340 0.000 0.000 0.235 260 R C 2.376 178.625 176.300 -0.085 0.000 1.131 260 R CA 1.582 57.633 56.100 -0.082 0.000 0.960 260 R CB -0.059 30.197 30.300 -0.074 0.000 0.856 260 R HN 0.385 nan 8.270 nan 0.000 0.436 261 E N 0.497 120.626 120.200 -0.118 0.000 2.086 261 E HA -0.101 4.249 4.350 0.000 0.000 0.190 261 E C 2.161 178.645 176.600 -0.192 0.000 0.975 261 E CA 0.778 57.105 56.400 -0.122 0.000 0.813 261 E CB -0.184 29.451 29.700 -0.108 0.000 0.768 261 E HN 0.386 nan 8.360 nan 0.000 0.457 262 L N -0.443 120.566 121.223 -0.356 0.000 2.056 262 L HA -0.133 4.207 4.340 0.000 0.000 0.207 262 L C 1.553 178.015 176.870 -0.679 0.000 1.078 262 L CA 1.276 55.727 54.840 -0.649 0.000 0.749 262 L CB -0.219 41.160 42.059 -1.133 0.000 0.901 262 L HN 0.165 nan 8.230 nan 0.000 0.433 263 Y N -1.364 118.923 120.300 -0.021 0.000 2.563 263 Y HA 0.404 4.954 4.550 0.000 0.000 0.250 263 Y C 1.312 177.196 175.900 -0.027 0.000 1.126 263 Y CA -0.244 57.844 58.100 -0.019 0.000 1.231 263 Y CB 0.171 38.616 38.460 -0.026 0.000 1.288 263 Y HN 0.105 nan 8.280 nan 0.000 0.537 264 G N 1.313 110.145 108.800 0.053 0.000 2.326 264 G HA2 -0.042 3.918 3.960 0.000 0.000 0.286 264 G HA3 -0.042 3.918 3.960 0.000 0.000 0.286 264 G C -0.118 174.801 174.900 0.031 0.000 1.096 264 G CA 0.576 45.693 45.100 0.028 0.000 1.003 264 G HN 0.525 nan 8.290 nan 0.000 0.503 265 S N -1.279 114.433 115.700 0.019 0.000 2.597 265 S HA 0.547 5.017 4.470 0.000 0.000 0.274 265 S C -0.548 174.030 174.600 -0.038 0.000 1.132 265 S CA -0.502 57.697 58.200 -0.002 0.000 0.835 265 S CB 1.283 64.489 63.200 0.010 0.000 1.092 265 S HN 0.350 nan 8.310 nan 0.000 0.457 266 E N 0.914 121.086 120.200 -0.047 0.000 2.351 266 E HA 0.687 5.037 4.350 0.000 0.000 0.255 266 E C 0.163 176.713 176.600 -0.083 0.000 1.188 266 E CA -0.371 55.988 56.400 -0.069 0.000 0.940 266 E CB 1.368 31.041 29.700 -0.045 0.000 1.094 266 E HN 0.757 nan 8.360 nan 0.000 0.474 267 A N 0.236 123.002 122.820 -0.090 0.000 2.350 267 A HA 0.668 4.988 4.320 0.000 0.000 0.318 267 A C -0.609 176.970 177.584 -0.008 0.000 1.132 267 A CA -0.661 51.335 52.037 -0.068 0.000 0.811 267 A CB 1.173 20.110 19.000 -0.106 0.000 1.313 267 A HN 0.321 nan 8.150 nan 0.000 0.454 268 V N -1.251 118.670 119.914 0.011 0.000 2.841 268 V HA 0.838 4.959 4.120 0.000 0.000 0.310 268 V C -0.497 175.575 176.094 -0.037 0.000 1.090 268 V CA -0.881 61.416 62.300 -0.005 0.000 0.930 268 V CB 1.454 33.262 31.823 -0.025 0.000 1.014 268 V HN 1.134 nan 8.190 nan 0.000 0.425 269 R N 1.817 122.262 120.500 -0.090 0.000 2.828 269 R HA 0.862 5.202 4.340 0.000 0.000 0.264 269 R C -0.520 175.663 176.300 -0.195 0.000 1.022 269 R CA 0.546 56.483 56.100 -0.272 0.000 1.021 269 R CB 1.966 32.046 30.300 -0.367 0.000 1.163 269 R HN 1.188 nan 8.270 nan 0.000 0.494 270 T N 0.000 114.411 114.554 -0.239 0.000 3.816 270 T HA 0.000 4.350 4.350 0.000 0.000 0.228 270 T CA 0.000 62.014 62.100 -0.143 0.000 1.349 270 T CB 0.000 68.815 68.868 -0.089 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658