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 1fdp_1_B DATA FIRST_RESID 22 DATA SEQUENCE AEAHARPYMA SVQLNXGAHL cGGVLVAEQW VLSAAHcLED GKVQVLLGAH DATA SEQUENCE SLSQPEPSKR LYDVLRAVPH PDSQPDTIDH DLLLLQLSEK ATLGXXPAVR DATA SEQUENCE PLWQRVDDVA PGTLcDVAGW GXXXXXXXXX PDSLQHVLLP VLDRATcNTH DATA SEQUENCE HDGAITERLM cAESNXXXXX XGDSGGPLVc GXXXXGVLEG VVTSGXXXXX DATA SEQUENCE XKKPGIYTRV ASYAAWIDSV LA 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.574 177.584 -0.016 0.000 1.274 22 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 22 A CB 0.000 19.003 19.000 0.005 0.000 0.831 23 E N 0.954 121.130 120.200 -0.039 0.000 2.171 23 E HA -0.078 4.270 4.350 -0.002 0.000 0.197 23 E C 1.200 177.706 176.600 -0.156 0.000 0.997 23 E CA 1.288 57.635 56.400 -0.088 0.000 0.810 23 E CB -0.564 29.099 29.700 -0.061 0.000 0.738 23 E HN 0.893 nan 8.360 nan 0.000 0.467 24 A N 1.392 124.164 122.820 -0.080 0.000 2.366 24 A HA 0.277 4.596 4.320 -0.002 0.000 0.272 24 A C -0.517 177.087 177.584 0.032 0.000 1.135 24 A CA -0.141 51.862 52.037 -0.057 0.000 0.804 24 A CB -0.011 18.983 19.000 -0.010 0.000 1.064 24 A HN 0.181 nan 8.150 nan 0.000 0.499 25 H N 1.070 120.136 119.070 -0.006 0.000 2.533 25 H HA 0.458 5.013 4.556 -0.003 0.000 0.343 25 H C 1.174 176.490 175.328 -0.021 0.000 1.160 25 H CA -0.375 55.672 56.048 -0.003 0.000 1.218 25 H CB 1.989 31.783 29.762 0.054 0.000 1.566 25 H HN 0.759 nan 8.280 nan 0.000 0.522 26 A N 2.511 125.386 122.820 0.091 0.000 2.014 26 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 26 A C 0.876 178.410 177.584 -0.082 0.000 1.163 26 A CA 0.878 52.911 52.037 -0.007 0.000 0.652 26 A CB 0.079 19.047 19.000 -0.053 0.000 0.808 26 A HN 0.659 nan 8.150 nan 0.000 0.449 27 R N -0.188 120.204 120.500 -0.179 0.000 2.651 27 R HA 0.211 4.550 4.340 -0.002 0.000 0.282 27 R C -2.391 173.581 176.300 -0.546 0.000 1.565 27 R CA -1.517 54.255 56.100 -0.546 0.000 1.661 27 R CB 0.621 30.534 30.300 -0.645 0.000 1.189 27 R HN 0.258 nan 8.270 nan 0.000 0.621 28 P HA -0.169 nan 4.420 nan 0.000 0.228 28 P C 0.468 177.760 177.300 -0.014 0.000 1.151 28 P CA 1.059 64.134 63.100 -0.042 0.000 0.770 28 P CB 0.047 31.776 31.700 0.049 0.000 0.786 29 Y N -3.649 116.709 120.300 0.098 0.000 2.466 29 Y HA 0.373 4.921 4.550 -0.002 0.000 0.272 29 Y C 1.038 177.008 175.900 0.117 0.000 1.169 29 Y CA -0.967 57.191 58.100 0.096 0.000 1.285 29 Y CB -0.957 37.551 38.460 0.079 0.000 1.078 29 Y HN -0.261 nan 8.280 nan 0.000 0.523 30 M N 2.275 121.808 119.600 -0.111 0.000 2.219 30 M HA 0.464 4.943 4.480 -0.002 0.000 0.353 30 M C -0.133 176.338 176.300 0.284 0.000 1.304 30 M CA -0.634 54.722 55.300 0.093 0.000 1.115 30 M CB 0.420 32.959 32.600 -0.100 0.000 1.664 30 M HN 0.410 nan 8.290 nan 0.000 0.459 31 A N 2.896 125.922 122.820 0.343 0.000 2.386 31 A HA 0.660 4.979 4.320 -0.002 0.000 0.311 31 A C -0.478 177.322 177.584 0.362 0.000 1.068 31 A CA -0.636 51.579 52.037 0.297 0.000 0.743 31 A CB 1.433 20.548 19.000 0.192 0.000 1.258 31 A HN 0.678 nan 8.150 nan 0.000 0.429 32 S N 1.613 117.428 115.700 0.192 0.000 2.438 32 S HA 0.504 4.972 4.470 -0.002 0.000 0.316 32 S C -0.545 174.103 174.600 0.081 0.000 1.084 32 S CA -0.438 57.850 58.200 0.148 0.000 1.107 32 S CB 0.211 63.291 63.200 -0.200 0.000 0.981 32 S HN 0.757 nan 8.310 nan 0.000 0.466 33 V N 6.858 126.799 119.914 0.045 0.000 2.488 33 V HA 0.338 4.457 4.120 -0.002 0.000 0.277 33 V C 0.233 176.280 176.094 -0.078 0.000 1.046 33 V CA -0.251 62.041 62.300 -0.014 0.000 0.986 33 V CB 0.956 32.764 31.823 -0.024 0.000 0.989 33 V HN 0.820 nan 8.190 nan 0.000 0.475 34 Q N 3.990 123.764 119.800 -0.043 0.000 2.348 34 Q HA 0.659 4.997 4.340 -0.002 0.000 0.271 34 Q C -1.303 174.675 176.000 -0.038 0.000 1.067 34 Q CA -1.054 54.720 55.803 -0.049 0.000 0.839 34 Q CB 3.014 31.734 28.738 -0.030 0.000 1.354 34 Q HN 0.504 nan 8.270 nan 0.000 0.447 35 L N 3.315 124.516 121.223 -0.037 0.000 2.377 35 L HA 0.408 4.746 4.340 -0.002 0.000 0.270 35 L C -1.030 175.829 176.870 -0.018 0.000 0.991 35 L CA 0.122 54.947 54.840 -0.025 0.000 0.851 35 L CB 0.413 42.457 42.059 -0.025 0.000 1.218 35 L HN 0.621 nan 8.230 nan 0.000 0.420 39 A N 0.452 123.264 122.820 -0.014 0.000 2.337 39 A HA 0.691 5.009 4.320 -0.002 0.000 0.329 39 A C -0.381 177.209 177.584 0.011 0.000 1.146 39 A CA -0.646 51.392 52.037 0.001 0.000 0.800 39 A CB 0.708 19.712 19.000 0.007 0.000 1.220 39 A HN 0.618 nan 8.150 nan 0.000 0.472 40 H N 1.496 120.521 119.070 -0.074 0.000 3.070 40 H HA 0.210 4.765 4.556 -0.003 0.000 0.313 40 H C 0.444 175.765 175.328 -0.011 0.000 0.997 40 H CA 0.630 56.633 56.048 -0.075 0.000 1.438 40 H CB 0.596 30.290 29.762 -0.113 0.000 1.455 40 H HN 0.565 nan 8.280 nan 0.000 0.575 41 L N 4.017 124.952 121.223 -0.481 0.000 2.515 41 L HA 0.348 4.687 4.340 -0.002 0.000 0.202 41 L C -0.258 176.360 176.870 -0.420 0.000 1.056 41 L CA 0.764 55.416 54.840 -0.313 0.000 0.847 41 L CB 0.514 42.481 42.059 -0.154 0.000 1.131 41 L HN 0.665 nan 8.230 nan 0.000 0.484 42 c N -0.775 117.514 118.600 -0.518 0.000 3.173 42 c HA 0.749 5.317 4.570 -0.002 0.000 0.310 42 c C 0.422 174.496 174.090 -0.026 0.000 1.306 42 c CA -0.869 55.322 56.329 -0.231 0.000 1.426 42 c CB 1.016 43.482 42.510 -0.072 0.000 1.800 42 c HN 0.540 nan 8.230 nan 0.000 0.470 43 G N 0.336 109.277 108.800 0.234 0.000 2.507 43 G HA2 0.628 4.587 3.960 -0.002 0.000 0.271 43 G HA3 0.628 4.587 3.960 -0.002 0.000 0.271 43 G C -0.112 174.930 174.900 0.237 0.000 1.189 43 G CA 0.392 45.728 45.100 0.394 0.000 0.859 43 G HN 1.294 nan 8.290 nan 0.000 0.542 44 G N -1.954 107.005 108.800 0.265 0.000 2.684 44 G HA2 0.563 4.522 3.960 -0.002 0.000 0.290 44 G HA3 0.563 4.522 3.960 -0.002 0.000 0.290 44 G C -1.879 173.155 174.900 0.223 0.000 1.425 44 G CA -0.432 44.782 45.100 0.191 0.000 0.822 44 G HN 0.913 nan 8.290 nan 0.000 0.482 45 V N 0.638 120.664 119.914 0.187 0.000 2.577 45 V HA 0.416 4.535 4.120 -0.002 0.000 0.303 45 V C -0.520 175.682 176.094 0.180 0.000 1.042 45 V CA -0.709 61.726 62.300 0.225 0.000 0.872 45 V CB 1.611 33.532 31.823 0.162 0.000 0.998 45 V HN 0.759 nan 8.190 nan 0.000 0.423 46 L N 6.721 128.072 121.223 0.213 0.000 2.385 46 L HA 0.304 4.642 4.340 -0.002 0.000 0.281 46 L C 0.892 177.861 176.870 0.165 0.000 1.106 46 L CA 0.600 55.537 54.840 0.163 0.000 0.856 46 L CB 1.240 43.388 42.059 0.148 0.000 1.186 46 L HN 0.638 nan 8.230 nan 0.000 0.453 47 V N 2.243 122.250 119.914 0.156 0.000 3.643 47 V HA 0.766 4.885 4.120 -0.002 0.000 0.280 47 V C 0.544 176.761 176.094 0.204 0.000 1.351 47 V CA 0.499 62.908 62.300 0.181 0.000 1.073 47 V CB -0.654 31.229 31.823 0.100 0.000 0.863 47 V HN 0.860 nan 8.190 nan 0.000 0.436 48 A N -0.539 122.399 122.820 0.197 0.000 2.608 48 A HA 0.595 4.913 4.320 -0.002 0.000 0.292 48 A C 0.370 178.039 177.584 0.142 0.000 1.066 48 A CA -0.035 52.121 52.037 0.199 0.000 0.676 48 A CB 0.948 20.128 19.000 0.300 0.000 1.277 48 A HN 0.091 nan 8.150 nan 0.000 0.413 49 E N 0.003 120.259 120.200 0.093 0.000 2.147 49 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 49 E C 1.324 177.879 176.600 -0.074 0.000 1.005 49 E CA 2.009 58.417 56.400 0.013 0.000 0.810 49 E CB 0.155 29.865 29.700 0.016 0.000 0.736 49 E HN 0.620 nan 8.360 nan 0.000 0.460 50 Q N -1.286 118.475 119.800 -0.066 0.000 2.219 50 Q HA 0.063 4.401 4.340 -0.002 0.000 0.209 50 Q C -1.089 174.601 176.000 -0.516 0.000 0.854 50 Q CA -0.260 55.364 55.803 -0.298 0.000 0.960 50 Q CB 0.581 29.117 28.738 -0.337 0.000 1.116 50 Q HN 0.122 nan 8.270 nan 0.000 0.500 51 W N -0.224 121.033 121.300 -0.072 0.000 2.739 51 W HA 0.538 5.197 4.660 -0.001 0.000 0.331 51 W C -0.980 175.507 176.519 -0.053 0.000 1.049 51 W CA -0.677 56.627 57.345 -0.069 0.000 1.234 51 W CB 1.545 30.958 29.460 -0.078 0.000 1.404 51 W HN -0.339 nan 8.180 nan 0.000 0.477 52 V N 4.480 124.509 119.914 0.191 0.000 2.604 52 V HA 0.482 4.600 4.120 -0.002 0.000 0.305 52 V C -1.011 175.164 176.094 0.135 0.000 1.043 52 V CA -1.077 61.300 62.300 0.128 0.000 0.888 52 V CB 1.789 33.656 31.823 0.072 0.000 0.995 52 V HN 0.353 nan 8.190 nan 0.000 0.429 53 L N 4.211 125.489 121.223 0.092 0.000 2.322 53 L HA 0.836 5.174 4.340 -0.002 0.000 0.281 53 L C -0.063 176.843 176.870 0.061 0.000 1.014 53 L CA 0.994 55.866 54.840 0.053 0.000 0.815 53 L CB 1.683 43.729 42.059 -0.022 0.000 1.247 53 L HN 0.755 nan 8.230 nan 0.000 0.421 54 S N 3.025 118.752 115.700 0.044 0.000 3.132 54 S HA 0.939 5.408 4.470 -0.002 0.000 0.322 54 S C -1.192 173.377 174.600 -0.052 0.000 1.124 54 S CA -0.102 58.105 58.200 0.011 0.000 0.906 54 S CB 1.151 64.355 63.200 0.006 0.000 1.349 54 S HN 0.966 nan 8.310 nan 0.000 0.686 55 A N 0.388 123.112 122.820 -0.161 0.000 2.317 55 A HA 0.781 5.099 4.320 -0.002 0.000 0.327 55 A C 0.945 178.318 177.584 -0.352 0.000 1.178 55 A CA 0.072 51.914 52.037 -0.326 0.000 0.817 55 A CB 0.816 19.433 19.000 -0.638 0.000 1.189 55 A HN 1.217 nan 8.150 nan 0.000 0.489 56 A N 1.285 123.961 122.820 -0.240 0.000 1.940 56 A HA -0.170 4.148 4.320 -0.002 0.000 0.219 56 A C 1.737 179.252 177.584 -0.115 0.000 1.176 56 A CA 1.845 53.806 52.037 -0.127 0.000 0.631 56 A CB -1.156 17.804 19.000 -0.067 0.000 0.814 56 A HN 1.100 nan 8.150 nan 0.000 0.446 57 H N -1.917 117.136 119.070 -0.027 0.000 2.543 57 H HA -0.101 4.453 4.556 -0.002 0.000 0.286 57 H C 1.917 177.233 175.328 -0.020 0.000 1.037 57 H CA 1.126 57.158 56.048 -0.027 0.000 1.250 57 H CB -0.732 29.006 29.762 -0.039 0.000 1.373 57 H HN 0.451 nan 8.280 nan 0.000 0.580 58 c N 1.337 119.847 118.600 -0.150 0.000 2.453 58 c HA 0.001 4.570 4.570 -0.002 0.000 0.277 58 c C 2.095 176.184 174.090 -0.002 0.000 1.262 58 c CA 0.199 56.508 56.329 -0.034 0.000 1.718 58 c CB -0.689 41.751 42.510 -0.117 0.000 2.031 58 c HN 0.495 nan 8.230 nan 0.000 0.480 59 L N 1.946 123.158 121.223 -0.018 0.000 2.727 59 L HA 0.119 4.457 4.340 -0.002 0.000 0.237 59 L C 0.883 177.761 176.870 0.014 0.000 1.370 59 L CA 0.318 55.158 54.840 -0.001 0.000 1.248 59 L CB -0.593 41.466 42.059 0.000 0.000 1.556 59 L HN 0.312 nan 8.230 nan 0.000 0.420 60 E N 0.604 120.819 120.200 0.026 0.000 2.359 60 E HA -0.010 4.339 4.350 -0.002 0.000 0.187 60 E C -0.396 176.215 176.600 0.018 0.000 1.081 60 E CA -0.087 56.331 56.400 0.030 0.000 0.929 60 E CB -0.191 29.535 29.700 0.044 0.000 1.086 60 E HN 0.321 nan 8.360 nan 0.000 0.462 61 D N -0.546 119.855 120.400 0.001 0.000 5.070 61 D HA -0.095 4.543 4.640 -0.002 0.000 0.239 61 D C -0.253 176.046 176.300 -0.002 0.000 1.194 61 D CA 1.824 55.824 54.000 -0.001 0.000 1.284 61 D CB -0.814 39.986 40.800 -0.000 0.000 0.729 61 D HN 0.428 nan 8.370 nan 0.000 0.365 62 G N 1.794 110.592 108.800 -0.003 0.000 2.316 62 G HA2 0.343 4.301 3.960 -0.002 0.000 0.468 62 G HA3 0.343 4.301 3.960 -0.002 0.000 0.468 62 G C -1.243 173.653 174.900 -0.006 0.000 1.523 62 G CA -0.354 44.743 45.100 -0.005 0.000 0.972 62 G HN 0.459 nan 8.290 nan 0.000 0.667 63 K N 0.608 121.003 120.400 -0.008 0.000 2.285 63 K HA 0.619 4.937 4.320 -0.002 0.000 0.286 63 K C -0.017 176.577 176.600 -0.010 0.000 1.072 63 K CA -0.457 55.824 56.287 -0.009 0.000 0.913 63 K CB 1.166 33.659 32.500 -0.011 0.000 1.067 63 K HN 0.595 nan 8.250 nan 0.000 0.479 64 V N 6.051 125.960 119.914 -0.008 0.000 2.383 64 V HA 0.358 4.477 4.120 -0.002 0.000 0.275 64 V C -0.158 175.934 176.094 -0.003 0.000 1.036 64 V CA -0.402 61.893 62.300 -0.008 0.000 0.889 64 V CB 1.004 32.823 31.823 -0.007 0.000 0.985 64 V HN 0.810 nan 8.190 nan 0.000 0.459 65 Q N 2.978 122.778 119.800 -0.000 0.000 2.544 65 Q HA 0.768 5.106 4.340 -0.002 0.000 0.291 65 Q C -1.715 174.302 176.000 0.029 0.000 1.068 65 Q CA -0.890 54.923 55.803 0.017 0.000 0.785 65 Q CB 3.070 31.815 28.738 0.010 0.000 1.481 65 Q HN 0.478 nan 8.270 nan 0.000 0.430 66 V N 1.672 121.627 119.914 0.069 0.000 2.531 66 V HA 0.405 4.523 4.120 -0.002 0.000 0.301 66 V C -1.282 174.896 176.094 0.141 0.000 1.034 66 V CA -0.729 61.621 62.300 0.084 0.000 0.865 66 V CB 1.664 33.527 31.823 0.067 0.000 0.995 66 V HN 0.555 nan 8.190 nan 0.000 0.424 67 L N 6.523 127.799 121.223 0.090 0.000 2.272 67 L HA 0.645 4.984 4.340 -0.002 0.000 0.289 67 L C -0.721 176.225 176.870 0.126 0.000 1.032 67 L CA 0.386 55.279 54.840 0.087 0.000 0.810 67 L CB 0.764 42.809 42.059 -0.024 0.000 1.205 67 L HN 0.540 nan 8.230 nan 0.000 0.422 68 L N 4.504 125.849 121.223 0.203 0.000 2.332 68 L HA 0.626 4.965 4.340 -0.002 0.000 0.269 68 L C 1.198 178.183 176.870 0.191 0.000 1.016 68 L CA -0.468 54.492 54.840 0.199 0.000 0.809 68 L CB 1.604 43.784 42.059 0.203 0.000 1.280 68 L HN 0.812 nan 8.230 nan 0.000 0.447 69 G N 0.968 109.888 108.800 0.200 0.000 2.155 69 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.257 69 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.257 69 G C 0.133 175.232 174.900 0.333 0.000 0.983 69 G CA 0.231 45.459 45.100 0.212 0.000 0.676 69 G HN 0.900 nan 8.290 nan 0.000 0.528 70 A N -1.040 121.970 122.820 0.317 0.000 2.306 70 A HA 0.811 5.130 4.320 -0.002 0.000 0.314 70 A C 0.442 178.228 177.584 0.337 0.000 1.164 70 A CA 0.703 52.923 52.037 0.306 0.000 0.822 70 A CB 1.013 20.070 19.000 0.095 0.000 1.130 70 A HN 0.851 nan 8.150 nan 0.000 0.496 71 H N 1.318 120.393 119.070 0.008 0.000 2.393 71 H HA 0.311 4.865 4.556 -0.003 0.000 0.301 71 H C 0.764 176.207 175.328 0.191 0.000 1.019 71 H CA 1.259 57.198 56.048 -0.183 0.000 1.311 71 H CB 0.402 29.735 29.762 -0.716 0.000 1.475 71 H HN 0.596 nan 8.280 nan 0.000 0.572 72 S N -0.102 115.735 115.700 0.227 0.000 2.472 72 S HA 0.295 4.764 4.470 -0.002 0.000 0.303 72 S C 0.538 175.178 174.600 0.067 0.000 1.099 72 S CA -0.766 57.552 58.200 0.197 0.000 1.077 72 S CB 0.873 64.174 63.200 0.170 0.000 1.031 72 S HN 0.430 nan 8.310 nan 0.000 0.487 73 L N 3.803 124.990 121.223 -0.059 0.000 2.591 73 L HA 0.155 4.493 4.340 -0.002 0.000 0.228 73 L C 1.542 178.356 176.870 -0.095 0.000 1.133 73 L CA 0.248 54.958 54.840 -0.216 0.000 0.880 73 L CB -0.082 41.699 42.059 -0.462 0.000 1.033 73 L HN 0.784 nan 8.230 nan 0.000 0.450 74 S N -2.868 112.818 115.700 -0.024 0.000 2.603 74 S HA 0.227 4.696 4.470 -0.002 0.000 0.232 74 S C 0.479 175.086 174.600 0.012 0.000 1.016 74 S CA -0.528 57.668 58.200 -0.007 0.000 0.976 74 S CB 0.432 63.636 63.200 0.006 0.000 0.921 74 S HN 0.313 nan 8.310 nan 0.000 0.516 75 Q N 2.054 121.871 119.800 0.028 0.000 2.377 75 Q HA 0.525 4.864 4.340 -0.002 0.000 0.271 75 Q C -2.952 173.073 176.000 0.041 0.000 1.077 75 Q CA -2.582 53.244 55.803 0.038 0.000 0.820 75 Q CB 2.351 31.123 28.738 0.058 0.000 1.347 75 Q HN 0.164 nan 8.270 nan 0.000 0.444 76 P HA 0.080 nan 4.420 nan 0.000 0.275 76 P C -1.181 176.153 177.300 0.057 0.000 1.227 76 P CA -0.032 63.088 63.100 0.034 0.000 0.781 76 P CB 0.909 32.621 31.700 0.021 0.000 0.906 77 E N 2.977 123.218 120.200 0.067 0.000 2.308 77 E HA 0.240 4.589 4.350 -0.002 0.000 0.275 77 E C -1.880 174.753 176.600 0.055 0.000 0.890 77 E CA -1.784 54.672 56.400 0.093 0.000 0.754 77 E CB 1.832 31.645 29.700 0.190 0.000 1.207 77 E HN 0.236 nan 8.360 nan 0.000 0.426 78 P HA -0.171 nan 4.420 nan 0.000 0.220 78 P C 1.084 178.386 177.300 0.003 0.000 1.148 78 P CA 1.128 64.233 63.100 0.007 0.000 0.803 78 P CB 0.199 31.896 31.700 -0.005 0.000 0.782 79 S N -1.596 114.102 115.700 -0.003 0.000 2.461 79 S HA 0.013 4.481 4.470 -0.002 0.000 0.228 79 S C 1.033 175.663 174.600 0.050 0.000 1.005 79 S CA 0.118 58.315 58.200 -0.004 0.000 0.942 79 S CB -0.660 62.489 63.200 -0.086 0.000 0.776 79 S HN 0.063 nan 8.310 nan 0.000 0.514 80 K N 1.866 122.307 120.400 0.068 0.000 2.484 80 K HA 0.200 4.518 4.320 -0.002 0.000 0.280 80 K C -0.086 176.531 176.600 0.029 0.000 1.013 80 K CA 0.425 56.754 56.287 0.070 0.000 1.029 80 K CB 0.331 32.863 32.500 0.054 0.000 0.902 80 K HN 0.290 nan 8.250 nan 0.000 0.481 81 R N 3.115 123.638 120.500 0.037 0.000 2.522 81 R HA 0.186 4.525 4.340 -0.002 0.000 0.273 81 R C -1.723 174.525 176.300 -0.087 0.000 1.133 81 R CA -0.805 55.255 56.100 -0.067 0.000 0.969 81 R CB 0.856 31.098 30.300 -0.097 0.000 1.235 81 R HN 0.291 nan 8.270 nan 0.000 0.433 82 L N 4.307 125.416 121.223 -0.190 0.000 2.312 82 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 82 L C -1.268 175.426 176.870 -0.294 0.000 1.070 82 L CA -0.160 54.608 54.840 -0.122 0.000 0.805 82 L CB 0.817 42.823 42.059 -0.088 0.000 1.174 82 L HN 0.541 nan 8.230 nan 0.000 0.434 83 Y N 1.846 122.130 120.300 -0.026 0.000 2.462 83 Y HA 0.407 4.956 4.550 -0.001 0.000 0.346 83 Y C 0.120 175.995 175.900 -0.042 0.000 0.976 83 Y CA -1.022 57.056 58.100 -0.035 0.000 1.044 83 Y CB 1.564 40.000 38.460 -0.040 0.000 1.230 83 Y HN 0.527 nan 8.280 nan 0.000 0.455 84 D N 0.724 121.185 120.400 0.102 0.000 2.354 84 D HA 0.355 4.993 4.640 -0.002 0.000 0.247 84 D C -0.878 175.437 176.300 0.025 0.000 1.138 84 D CA -0.157 53.866 54.000 0.038 0.000 0.958 84 D CB 1.716 42.521 40.800 0.009 0.000 1.144 84 D HN 0.153 nan 8.370 nan 0.000 0.458 85 V N 2.549 122.458 119.914 -0.008 0.000 2.370 85 V HA 0.116 4.235 4.120 -0.002 0.000 0.279 85 V C 1.374 177.433 176.094 -0.057 0.000 1.029 85 V CA -0.345 61.929 62.300 -0.043 0.000 0.870 85 V CB 1.446 33.251 31.823 -0.031 0.000 0.984 85 V HN 0.463 nan 8.190 nan 0.000 0.451 86 L N 3.963 125.125 121.223 -0.101 0.000 2.109 86 L HA 0.181 4.519 4.340 -0.002 0.000 0.207 86 L C 1.166 177.994 176.870 -0.070 0.000 1.086 86 L CA 1.187 55.972 54.840 -0.092 0.000 0.760 86 L CB 0.081 42.058 42.059 -0.137 0.000 0.910 86 L HN 0.647 nan 8.230 nan 0.000 0.437 87 R N -0.799 119.648 120.500 -0.088 0.000 2.634 87 R HA 0.520 4.859 4.340 -0.002 0.000 0.263 87 R C -1.971 174.335 176.300 0.010 0.000 1.060 87 R CA -0.373 55.714 56.100 -0.022 0.000 0.898 87 R CB 1.621 31.927 30.300 0.010 0.000 1.253 87 R HN -0.119 nan 8.270 nan 0.000 0.461 88 A N 3.228 126.080 122.820 0.055 0.000 2.285 88 A HA 0.512 4.830 4.320 -0.002 0.000 0.310 88 A C -1.018 176.645 177.584 0.132 0.000 1.266 88 A CA -0.604 51.485 52.037 0.087 0.000 0.832 88 A CB 1.448 20.480 19.000 0.054 0.000 1.163 88 A HN 0.339 nan 8.150 nan 0.000 0.499 89 V N 5.630 125.665 119.914 0.202 0.000 2.240 89 V HA 0.291 4.409 4.120 -0.002 0.000 0.265 89 V C -2.145 174.134 176.094 0.309 0.000 1.073 89 V CA -1.465 60.977 62.300 0.236 0.000 0.857 89 V CB 0.568 32.535 31.823 0.239 0.000 1.114 89 V HN 0.791 nan 8.190 nan 0.000 0.469 90 P HA 0.059 nan 4.420 nan 0.000 0.272 90 P C -0.016 177.340 177.300 0.092 0.000 1.223 90 P CA -0.183 62.999 63.100 0.138 0.000 0.784 90 P CB 0.591 32.325 31.700 0.056 0.000 0.923 91 H N 4.406 123.276 119.070 -0.332 0.000 3.001 91 H HA -0.009 4.545 4.556 -0.002 0.000 0.334 91 H C -1.107 173.997 175.328 -0.373 0.000 1.034 91 H CA -0.669 54.874 56.048 -0.841 0.000 1.420 91 H CB 0.567 29.704 29.762 -1.041 0.000 1.405 91 H HN 0.256 nan 8.280 nan 0.000 0.593 92 P HA -0.122 nan 4.420 nan 0.000 0.221 92 P C 0.343 177.573 177.300 -0.117 0.000 1.145 92 P CA 1.095 64.040 63.100 -0.259 0.000 0.795 92 P CB 0.418 31.959 31.700 -0.265 0.000 0.775 93 D N -0.564 119.838 120.400 0.004 0.000 2.340 93 D HA 0.024 4.663 4.640 -0.002 0.000 0.217 93 D C 0.724 177.120 176.300 0.160 0.000 1.081 93 D CA 0.287 54.318 54.000 0.052 0.000 0.842 93 D CB 0.107 40.805 40.800 -0.170 0.000 0.934 93 D HN 0.257 nan 8.370 nan 0.000 0.511 94 S N 0.170 115.942 115.700 0.120 0.000 2.592 94 S HA 0.452 4.921 4.470 -0.002 0.000 0.271 94 S C 0.061 174.688 174.600 0.044 0.000 1.326 94 S CA -0.541 57.702 58.200 0.071 0.000 1.024 94 S CB 1.951 65.150 63.200 -0.002 0.000 0.921 94 S HN 0.018 nan 8.310 nan 0.000 0.527 95 Q N 0.629 120.448 119.800 0.031 0.000 2.418 95 Q HA 0.346 4.685 4.340 -0.002 0.000 0.282 95 Q C -2.231 173.777 176.000 0.014 0.000 1.044 95 Q CA -2.123 53.694 55.803 0.022 0.000 0.813 95 Q CB 2.118 30.870 28.738 0.024 0.000 1.428 95 Q HN 0.434 nan 8.270 nan 0.000 0.402 96 P HA -0.187 nan 4.420 nan 0.000 0.221 96 P C -0.009 177.289 177.300 -0.003 0.000 1.145 96 P CA 1.322 64.430 63.100 0.013 0.000 0.795 96 P CB 0.420 32.127 31.700 0.012 0.000 0.775 97 D N -0.359 120.038 120.400 -0.004 0.000 2.289 97 D HA -0.008 4.631 4.640 -0.002 0.000 0.207 97 D C 1.169 177.455 176.300 -0.024 0.000 0.966 97 D CA 0.969 54.961 54.000 -0.013 0.000 0.868 97 D CB 0.143 40.939 40.800 -0.007 0.000 0.943 97 D HN 0.339 nan 8.370 nan 0.000 0.514 98 T N -1.566 112.972 114.554 -0.026 0.000 2.950 98 T HA 0.501 4.850 4.350 -0.002 0.000 0.288 98 T C 1.298 175.956 174.700 -0.071 0.000 1.035 98 T CA -0.901 61.169 62.100 -0.050 0.000 1.028 98 T CB 1.655 70.490 68.868 -0.055 0.000 1.109 98 T HN 0.032 nan 8.240 nan 0.000 0.514 99 I N -2.159 118.351 120.570 -0.101 0.000 3.883 99 I HA 0.335 4.504 4.170 -0.002 0.000 0.326 99 I C -0.506 175.511 176.117 -0.168 0.000 1.283 99 I CA -0.588 60.644 61.300 -0.114 0.000 1.161 99 I CB -0.095 37.830 38.000 -0.126 0.000 1.012 99 I HN 0.400 nan 8.210 nan 0.000 0.421 100 D N 2.341 122.594 120.400 -0.245 0.000 2.304 100 D HA 0.108 4.747 4.640 -0.002 0.000 0.247 100 D C 0.296 176.258 176.300 -0.563 0.000 1.089 100 D CA -0.129 53.564 54.000 -0.513 0.000 0.910 100 D CB 0.340 40.696 40.800 -0.741 0.000 1.199 100 D HN 0.295 nan 8.370 nan 0.000 0.426 101 H N -0.388 118.536 119.070 -0.243 0.000 2.776 101 H HA -0.188 4.367 4.556 -0.002 0.000 0.300 101 H C -0.088 174.928 175.328 -0.519 0.000 1.161 101 H CA 0.540 56.207 56.048 -0.634 0.000 1.147 101 H CB -1.811 27.534 29.762 -0.695 0.000 1.366 101 H HN 0.427 nan 8.280 nan 0.000 0.397 102 D N 0.941 121.161 120.400 -0.300 0.000 2.848 102 D HA 0.250 4.889 4.640 -0.002 0.000 0.232 102 D C 0.224 176.391 176.300 -0.222 0.000 1.107 102 D CA 0.125 54.014 54.000 -0.185 0.000 1.020 102 D CB -0.523 40.233 40.800 -0.073 0.000 1.148 102 D HN 0.411 nan 8.370 nan 0.000 0.453 103 L N 1.168 122.222 121.223 -0.282 0.000 2.354 103 L HA 0.558 4.896 4.340 -0.002 0.000 0.269 103 L C -0.734 176.134 176.870 -0.003 0.000 1.005 103 L CA -1.320 53.419 54.840 -0.168 0.000 0.819 103 L CB 2.090 44.020 42.059 -0.215 0.000 1.311 103 L HN 0.004 nan 8.230 nan 0.000 0.423 104 L N 3.299 124.580 121.223 0.097 0.000 2.438 104 L HA 0.580 4.919 4.340 -0.002 0.000 0.270 104 L C -1.659 175.327 176.870 0.194 0.000 0.972 104 L CA -0.078 54.860 54.840 0.163 0.000 0.831 104 L CB 1.868 43.955 42.059 0.046 0.000 1.273 104 L HN 0.438 nan 8.230 nan 0.000 0.405 105 L N 5.963 127.336 121.223 0.249 0.000 2.305 105 L HA 0.541 4.880 4.340 -0.002 0.000 0.284 105 L C -0.948 176.126 176.870 0.340 0.000 1.013 105 L CA -0.425 54.549 54.840 0.223 0.000 0.819 105 L CB 1.572 43.623 42.059 -0.013 0.000 1.227 105 L HN 0.570 nan 8.230 nan 0.000 0.417 106 L N 4.137 125.521 121.223 0.268 0.000 2.287 106 L HA 0.435 4.774 4.340 -0.002 0.000 0.287 106 L C -0.099 176.682 176.870 -0.147 0.000 1.022 106 L CA -0.271 54.625 54.840 0.092 0.000 0.814 106 L CB 1.593 43.671 42.059 0.031 0.000 1.217 106 L HN 0.581 nan 8.230 nan 0.000 0.420 107 Q N 3.687 123.194 119.800 -0.489 0.000 2.303 107 Q HA 0.477 4.816 4.340 -0.002 0.000 0.257 107 Q C -0.918 174.768 176.000 -0.523 0.000 0.941 107 Q CA -0.655 54.515 55.803 -1.055 0.000 0.931 107 Q CB 1.266 29.199 28.738 -1.342 0.000 1.215 107 Q HN 0.552 nan 8.270 nan 0.000 0.437 108 L N 1.935 122.871 121.223 -0.480 0.000 2.436 108 L HA 0.121 4.459 4.340 -0.002 0.000 0.265 108 L C 1.697 178.452 176.870 -0.191 0.000 1.168 108 L CA -0.264 54.417 54.840 -0.266 0.000 0.815 108 L CB 0.810 42.670 42.059 -0.332 0.000 1.109 108 L HN 0.815 nan 8.230 nan 0.000 0.462 109 S N 0.017 115.687 115.700 -0.050 0.000 2.420 109 S HA -0.155 4.313 4.470 -0.002 0.000 0.237 109 S C 0.373 174.962 174.600 -0.019 0.000 1.023 109 S CA 1.150 59.337 58.200 -0.021 0.000 0.991 109 S CB -0.597 62.623 63.200 0.033 0.000 0.792 109 S HN 0.825 nan 8.310 nan 0.000 0.488 110 E N -0.583 119.619 120.200 0.003 0.000 2.423 110 E HA 0.358 4.706 4.350 -0.002 0.000 0.280 110 E C -1.687 174.882 176.600 -0.051 0.000 1.030 110 E CA -1.284 55.115 56.400 -0.001 0.000 0.812 110 E CB 0.778 30.519 29.700 0.069 0.000 1.313 110 E HN -0.111 nan 8.360 nan 0.000 0.456 111 K N 0.867 121.239 120.400 -0.047 0.000 2.484 111 K HA 0.234 4.552 4.320 -0.002 0.000 0.280 111 K C 0.112 176.680 176.600 -0.054 0.000 1.013 111 K CA 0.340 56.586 56.287 -0.068 0.000 1.029 111 K CB 0.733 33.222 32.500 -0.019 0.000 0.902 111 K HN 0.570 nan 8.250 nan 0.000 0.481 112 A N 3.269 125.989 122.820 -0.166 0.000 2.498 112 A HA 0.054 4.372 4.320 -0.002 0.000 0.239 112 A C 0.170 177.774 177.584 0.032 0.000 1.068 112 A CA 0.045 51.986 52.037 -0.159 0.000 0.766 112 A CB 0.079 18.902 19.000 -0.295 0.000 1.003 112 A HN 0.631 nan 8.150 nan 0.000 0.497 113 T N 4.222 118.863 114.554 0.145 0.000 2.738 113 T HA 0.346 4.695 4.350 -0.002 0.000 0.293 113 T C 0.372 175.121 174.700 0.081 0.000 0.913 113 T CA 0.192 62.355 62.100 0.106 0.000 1.103 113 T CB -0.386 68.552 68.868 0.117 0.000 0.880 113 T HN 0.394 nan 8.240 nan 0.000 0.526 114 L N 2.843 124.098 121.223 0.052 0.000 2.439 114 L HA 0.762 5.101 4.340 -0.002 0.000 0.261 114 L C 1.034 177.925 176.870 0.035 0.000 1.153 114 L CA -0.375 54.492 54.840 0.044 0.000 0.808 114 L CB 0.847 42.929 42.059 0.039 0.000 1.126 114 L HN 0.797 nan 8.230 nan 0.000 0.460 119 A N 0.350 123.123 122.820 -0.078 0.000 2.431 119 A HA 0.572 4.891 4.320 -0.002 0.000 0.239 119 A C 0.174 177.766 177.584 0.013 0.000 1.230 119 A CA 0.258 52.226 52.037 -0.116 0.000 0.928 119 A CB 0.667 19.436 19.000 -0.384 0.000 1.006 119 A HN 0.019 nan 8.150 nan 0.000 0.520 120 V N 0.530 120.465 119.914 0.034 0.000 2.509 120 V HA 0.587 4.705 4.120 -0.002 0.000 0.289 120 V C -0.477 175.661 176.094 0.072 0.000 1.026 120 V CA -0.479 61.864 62.300 0.071 0.000 0.872 120 V CB 1.352 33.221 31.823 0.078 0.000 1.017 120 V HN 0.515 nan 8.190 nan 0.000 0.436 121 R N 5.290 125.851 120.500 0.101 0.000 2.561 121 R HA 0.535 4.874 4.340 -0.002 0.000 0.266 121 R C -3.168 173.227 176.300 0.158 0.000 1.091 121 R CA -1.478 54.688 56.100 0.108 0.000 0.927 121 R CB 3.185 33.544 30.300 0.097 0.000 1.240 121 R HN 0.410 nan 8.270 nan 0.000 0.449 122 P HA 0.050 nan 4.420 nan 0.000 0.269 122 P C -0.852 176.534 177.300 0.142 0.000 1.209 122 P CA -0.394 62.795 63.100 0.149 0.000 0.776 122 P CB 0.662 32.434 31.700 0.120 0.000 0.876 123 L N 3.550 124.842 121.223 0.115 0.000 2.694 123 L HA 0.736 5.075 4.340 -0.002 0.000 0.198 123 L C -1.125 175.761 176.870 0.026 0.000 1.903 123 L CA 0.064 54.894 54.840 -0.018 0.000 2.945 123 L CB 0.277 42.115 42.059 -0.368 0.000 2.882 123 L HN 0.560 nan 8.230 nan 0.000 0.702 124 W N -0.282 120.987 121.300 -0.051 0.000 3.275 124 W HA 0.362 5.021 4.660 -0.002 0.000 0.306 124 W C -1.348 175.156 176.519 -0.024 0.000 1.259 124 W CA -0.950 56.370 57.345 -0.042 0.000 1.194 124 W CB 0.614 30.061 29.460 -0.023 0.000 1.375 124 W HN 0.471 nan 8.180 nan 0.000 0.564 125 Q N 2.641 122.555 119.800 0.191 0.000 2.244 125 Q HA 0.141 4.480 4.340 -0.002 0.000 0.276 125 Q C 1.052 177.091 176.000 0.064 0.000 1.122 125 Q CA 0.917 56.756 55.803 0.059 0.000 0.920 125 Q CB 0.726 29.525 28.738 0.102 0.000 1.186 125 Q HN 0.471 nan 8.270 nan 0.000 0.393 126 R N 2.258 122.632 120.500 -0.210 0.000 2.223 126 R HA 0.170 4.508 4.340 -0.002 0.000 0.198 126 R C -0.092 176.186 176.300 -0.036 0.000 0.984 126 R CA 0.057 56.036 56.100 -0.201 0.000 1.018 126 R CB 0.573 30.633 30.300 -0.401 0.000 0.945 126 R HN 0.296 nan 8.270 nan 0.000 0.479 127 V N 2.679 122.572 119.914 -0.035 0.000 2.406 127 V HA 0.040 4.159 4.120 -0.002 0.000 0.272 127 V C -0.249 175.856 176.094 0.019 0.000 1.043 127 V CA -0.611 61.681 62.300 -0.012 0.000 0.915 127 V CB 1.264 33.071 31.823 -0.027 0.000 0.988 127 V HN 0.018 nan 8.190 nan 0.000 0.466 128 D N 3.982 124.395 120.400 0.023 0.000 2.339 128 D HA 0.213 4.851 4.640 -0.002 0.000 0.256 128 D C -0.381 175.928 176.300 0.014 0.000 1.214 128 D CA 0.060 54.076 54.000 0.027 0.000 0.877 128 D CB 0.673 41.484 40.800 0.019 0.000 1.111 128 D HN 0.487 nan 8.370 nan 0.000 0.478 129 D N 1.414 121.820 120.400 0.010 0.000 2.340 129 D HA 0.315 4.953 4.640 -0.002 0.000 0.243 129 D C -0.409 175.894 176.300 0.005 0.000 0.988 129 D CA -0.594 53.413 54.000 0.011 0.000 0.959 129 D CB 1.954 42.760 40.800 0.009 0.000 1.226 129 D HN 0.021 nan 8.370 nan 0.000 0.509 130 V N 1.433 121.348 119.914 0.002 0.000 2.406 130 V HA 0.414 4.532 4.120 -0.002 0.000 0.272 130 V C 0.554 176.643 176.094 -0.007 0.000 1.043 130 V CA -0.941 61.355 62.300 -0.007 0.000 0.915 130 V CB 0.852 32.664 31.823 -0.017 0.000 0.988 130 V HN 0.704 nan 8.190 nan 0.000 0.466 131 A N 8.355 131.170 122.820 -0.007 0.000 2.584 131 A HA 0.277 4.596 4.320 -0.002 0.000 0.239 131 A C -2.131 175.449 177.584 -0.008 0.000 1.043 131 A CA -0.468 51.565 52.037 -0.006 0.000 0.756 131 A CB -0.568 18.428 19.000 -0.006 0.000 0.963 131 A HN 0.688 nan 8.150 nan 0.000 0.511 132 P HA 0.255 nan 4.420 nan 0.000 0.267 132 P C 1.190 178.486 177.300 -0.007 0.000 1.200 132 P CA 1.644 64.740 63.100 -0.006 0.000 0.772 132 P CB 0.602 32.300 31.700 -0.004 0.000 0.855 133 G N 1.072 109.867 108.800 -0.008 0.000 2.253 133 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.251 133 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.251 133 G C 0.334 175.229 174.900 -0.009 0.000 0.998 133 G CA 0.187 45.283 45.100 -0.006 0.000 0.621 133 G HN 0.624 nan 8.290 nan 0.000 0.524 134 T N 2.068 116.615 114.554 -0.012 0.000 2.902 134 T HA 0.435 4.784 4.350 -0.002 0.000 0.301 134 T C 0.730 175.418 174.700 -0.019 0.000 1.012 134 T CA 0.158 62.249 62.100 -0.015 0.000 1.151 134 T CB 1.017 69.873 68.868 -0.020 0.000 0.946 134 T HN 0.337 nan 8.240 nan 0.000 0.542 135 L N 3.652 124.867 121.223 -0.014 0.000 2.281 135 L HA 0.338 4.677 4.340 -0.002 0.000 0.285 135 L C -0.062 176.796 176.870 -0.020 0.000 1.074 135 L CA -0.592 54.240 54.840 -0.013 0.000 0.817 135 L CB 0.458 42.516 42.059 -0.002 0.000 1.168 135 L HN 0.730 nan 8.230 nan 0.000 0.434 136 c N 1.939 120.517 118.600 -0.035 0.000 2.561 136 c HA 0.293 4.862 4.570 -0.002 0.000 0.319 136 c C 0.084 174.155 174.090 -0.032 0.000 1.198 136 c CA -0.985 55.315 56.329 -0.048 0.000 1.665 136 c CB 1.700 44.151 42.510 -0.099 0.000 2.258 136 c HN 0.683 nan 8.230 nan 0.000 0.493 137 D N 0.994 121.387 120.400 -0.012 0.000 2.317 137 D HA 0.464 5.102 4.640 -0.002 0.000 0.252 137 D C -0.792 175.520 176.300 0.020 0.000 1.174 137 D CA 0.274 54.290 54.000 0.026 0.000 0.866 137 D CB 0.755 41.582 40.800 0.045 0.000 1.127 137 D HN 0.289 nan 8.370 nan 0.000 0.467 138 V N 3.255 123.193 119.914 0.041 0.000 2.378 138 V HA 0.751 4.870 4.120 -0.002 0.000 0.288 138 V C 0.089 176.226 176.094 0.071 0.000 1.016 138 V CA -0.657 61.677 62.300 0.058 0.000 0.840 138 V CB 1.076 32.944 31.823 0.075 0.000 0.994 138 V HN 0.714 nan 8.190 nan 0.000 0.431 139 A N 3.562 126.416 122.820 0.056 0.000 2.423 139 A HA 1.083 5.402 4.320 -0.002 0.000 0.304 139 A C 0.044 177.568 177.584 -0.100 0.000 1.104 139 A CA -0.083 51.932 52.037 -0.037 0.000 0.757 139 A CB 2.178 21.118 19.000 -0.099 0.000 1.313 139 A HN 1.531 nan 8.150 nan 0.000 0.423 140 G N -0.855 107.780 108.800 -0.275 0.000 2.313 140 G HA2 0.450 4.408 3.960 -0.002 0.000 0.296 140 G HA3 0.450 4.408 3.960 -0.002 0.000 0.296 140 G C -1.306 173.364 174.900 -0.384 0.000 1.356 140 G CA -0.711 44.230 45.100 -0.264 0.000 0.833 140 G HN 0.685 nan 8.290 nan 0.000 0.552 141 W N -0.572 120.665 121.300 -0.105 0.000 3.052 141 W HA 0.784 5.443 4.660 -0.001 0.000 0.366 141 W C 0.644 177.101 176.519 -0.103 0.000 1.438 141 W CA 0.296 57.506 57.345 -0.225 0.000 1.266 141 W CB 1.765 30.888 29.460 -0.561 0.000 1.720 141 W HN 1.456 nan 8.180 nan 0.000 0.657 153 D N -0.221 120.226 120.400 0.077 0.000 2.197 153 D HA 0.176 4.814 4.640 -0.002 0.000 0.290 153 D C 0.348 176.748 176.300 0.166 0.000 1.145 153 D CA -0.031 54.023 54.000 0.090 0.000 1.061 153 D CB -0.116 40.723 40.800 0.065 0.000 1.151 153 D HN 0.236 nan 8.370 nan 0.000 0.504 154 S N -0.121 115.642 115.700 0.105 0.000 2.568 154 S HA 0.082 4.551 4.470 -0.002 0.000 0.282 154 S C 0.159 174.670 174.600 -0.147 0.000 1.338 154 S CA -0.464 57.743 58.200 0.012 0.000 1.045 154 S CB 0.164 63.388 63.200 0.041 0.000 0.873 154 S HN 0.216 nan 8.310 nan 0.000 0.516 155 L N 4.296 125.213 121.223 -0.510 0.000 2.455 155 L HA 0.128 4.467 4.340 -0.002 0.000 0.272 155 L C 0.040 176.619 176.870 -0.486 0.000 1.174 155 L CA 0.881 55.174 54.840 -0.912 0.000 0.869 155 L CB 0.206 41.592 42.059 -1.122 0.000 1.130 155 L HN 0.568 nan 8.230 nan 0.000 0.474 156 Q N 4.356 123.926 119.800 -0.384 0.000 2.266 156 Q HA 0.478 4.816 4.340 -0.002 0.000 0.261 156 Q C -1.305 174.626 176.000 -0.115 0.000 0.985 156 Q CA -0.702 54.979 55.803 -0.204 0.000 0.873 156 Q CB 2.047 30.689 28.738 -0.160 0.000 1.306 156 Q HN 0.869 nan 8.270 nan 0.000 0.447 157 H N -2.222 116.764 119.070 -0.140 0.000 2.895 157 H HA 0.784 5.338 4.556 -0.003 0.000 0.373 157 H C -0.897 174.402 175.328 -0.049 0.000 1.174 157 H CA -1.190 54.801 56.048 -0.096 0.000 1.144 157 H CB 1.647 31.356 29.762 -0.088 0.000 1.793 157 H HN 0.439 nan 8.280 nan 0.000 0.551 158 V N 0.197 120.141 119.914 0.050 0.000 3.087 158 V HA 0.508 4.627 4.120 -0.002 0.000 0.306 158 V C -1.318 174.805 176.094 0.048 0.000 1.187 158 V CA -1.132 61.174 62.300 0.009 0.000 0.999 158 V CB 1.984 33.801 31.823 -0.010 0.000 1.049 158 V HN 0.808 nan 8.190 nan 0.000 0.431 159 L N 3.753 124.997 121.223 0.035 0.000 2.275 159 L HA 0.658 4.997 4.340 -0.002 0.000 0.288 159 L C -0.828 176.049 176.870 0.013 0.000 1.046 159 L CA -0.433 54.423 54.840 0.027 0.000 0.805 159 L CB 1.478 43.555 42.059 0.029 0.000 1.193 159 L HN 0.595 nan 8.230 nan 0.000 0.426 160 L N 5.397 126.621 121.223 0.001 0.000 2.381 160 L HA 0.565 4.903 4.340 -0.002 0.000 0.268 160 L C -2.373 174.490 176.870 -0.013 0.000 0.997 160 L CA -1.897 52.944 54.840 0.002 0.000 0.818 160 L CB 2.561 44.629 42.059 0.014 0.000 1.310 160 L HN 0.364 nan 8.230 nan 0.000 0.416 161 P HA 0.116 nan 4.420 nan 0.000 0.280 161 P C -0.490 176.801 177.300 -0.015 0.000 1.244 161 P CA -0.248 62.846 63.100 -0.010 0.000 0.784 161 P CB 1.310 33.008 31.700 -0.002 0.000 0.913 162 V N 5.039 124.938 119.914 -0.025 0.000 2.572 162 V HA 0.016 4.134 4.120 -0.002 0.000 0.291 162 V C 1.037 177.125 176.094 -0.011 0.000 1.039 162 V CA -0.033 62.251 62.300 -0.025 0.000 1.055 162 V CB 0.376 32.180 31.823 -0.032 0.000 0.969 162 V HN 0.467 nan 8.190 nan 0.000 0.482 163 L N 4.031 125.252 121.223 -0.004 0.000 2.312 163 L HA 0.380 4.718 4.340 -0.002 0.000 0.281 163 L C 0.416 177.280 176.870 -0.010 0.000 1.070 163 L CA -0.419 54.412 54.840 -0.015 0.000 0.805 163 L CB 1.424 43.465 42.059 -0.029 0.000 1.174 163 L HN 0.826 nan 8.230 nan 0.000 0.434 164 D N 2.726 123.118 120.400 -0.015 0.000 2.417 164 D HA -0.025 4.613 4.640 -0.002 0.000 0.250 164 D C 1.298 177.596 176.300 -0.002 0.000 1.166 164 D CA 0.100 54.097 54.000 -0.005 0.000 0.881 164 D CB 0.867 41.666 40.800 -0.003 0.000 1.164 164 D HN 0.445 nan 8.370 nan 0.000 0.467 165 R N 3.167 123.673 120.500 0.010 0.000 2.119 165 R HA -0.276 4.062 4.340 -0.002 0.000 0.246 165 R C 1.861 178.175 176.300 0.023 0.000 1.146 165 R CA 1.786 57.898 56.100 0.019 0.000 0.962 165 R CB -0.347 29.965 30.300 0.020 0.000 0.863 165 R HN 0.668 nan 8.270 nan 0.000 0.442 166 A N -0.406 122.426 122.820 0.020 0.000 1.902 166 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 166 A C 2.152 179.759 177.584 0.039 0.000 1.181 166 A CA 2.026 54.080 52.037 0.029 0.000 0.623 166 A CB -0.798 18.216 19.000 0.024 0.000 0.818 166 A HN 0.458 nan 8.150 nan 0.000 0.443 167 T N -1.222 113.344 114.554 0.021 0.000 2.821 167 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 167 T C 1.936 176.612 174.700 -0.041 0.000 1.046 167 T CA 1.363 63.475 62.100 0.020 0.000 1.139 167 T CB -0.742 68.112 68.868 -0.023 0.000 0.871 167 T HN 0.607 nan 8.240 nan 0.000 0.454 168 c N 2.085 120.637 118.600 -0.079 0.000 2.466 168 c HA 0.073 4.642 4.570 -0.002 0.000 0.278 168 c C 1.697 175.842 174.090 0.092 0.000 1.288 168 c CA 0.106 56.384 56.329 -0.086 0.000 1.722 168 c CB -1.413 41.109 42.510 0.020 0.000 2.017 168 c HN 0.386 nan 8.230 nan 0.000 0.488 169 N N 1.506 120.263 118.700 0.095 0.000 3.063 169 N HA -0.035 4.704 4.740 -0.002 0.000 0.327 169 N C 1.268 176.849 175.510 0.118 0.000 1.225 169 N CA 1.188 54.303 53.050 0.109 0.000 1.184 169 N CB -0.445 38.084 38.487 0.069 0.000 1.438 169 N HN 0.801 nan 8.380 nan 0.000 0.555 170 T N -3.710 110.768 114.554 -0.127 0.000 8.535 170 T HA -0.356 3.993 4.350 -0.002 0.000 0.414 170 T C 0.977 175.455 174.700 -0.370 0.000 1.445 170 T CA 2.147 64.098 62.100 -0.248 0.000 2.473 170 T CB -1.063 67.607 68.868 -0.330 0.000 2.999 170 T HN 0.649 nan 8.240 nan 0.000 1.303 171 H N -0.213 118.771 119.070 -0.142 0.000 2.917 171 H HA 0.373 4.928 4.556 -0.002 0.000 0.247 171 H C 1.138 176.184 175.328 -0.470 0.000 1.237 171 H CA 0.265 56.120 56.048 -0.322 0.000 1.711 171 H CB 0.495 30.108 29.762 -0.248 0.000 1.466 171 H HN 0.352 nan 8.280 nan 0.000 0.560 172 H N 1.181 120.344 119.070 0.154 0.000 2.587 172 H HA 0.120 4.675 4.556 -0.002 0.000 0.245 172 H C -0.782 174.571 175.328 0.042 0.000 1.238 172 H CA -0.426 55.662 56.048 0.066 0.000 0.963 172 H CB -0.270 29.519 29.762 0.045 0.000 1.904 172 H HN 0.454 nan 8.280 nan 0.000 0.584 173 D N 1.490 121.954 120.400 0.106 0.000 3.172 173 D HA -0.158 4.480 4.640 -0.002 0.000 0.196 173 D C 1.515 177.854 176.300 0.066 0.000 1.270 173 D CA 1.477 55.516 54.000 0.064 0.000 0.665 173 D CB -1.351 39.473 40.800 0.041 0.000 0.923 173 D HN 0.786 nan 8.370 nan 0.000 0.400 174 G N -0.043 108.802 108.800 0.075 0.000 2.321 174 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.287 174 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.287 174 G C 1.098 176.024 174.900 0.042 0.000 1.018 174 G CA 0.626 45.758 45.100 0.054 0.000 0.855 174 G HN 0.904 nan 8.290 nan 0.000 0.507 175 A N -0.761 122.093 122.820 0.056 0.000 2.208 175 A HA 0.483 4.802 4.320 -0.002 0.000 0.209 175 A C 1.121 178.700 177.584 -0.007 0.000 1.161 175 A CA 0.570 52.616 52.037 0.016 0.000 0.782 175 A CB 0.105 19.111 19.000 0.011 0.000 0.816 175 A HN 0.521 nan 8.150 nan 0.000 0.477 176 I N 2.673 123.253 120.570 0.016 0.000 2.294 176 I HA 0.139 4.308 4.170 -0.002 0.000 0.295 176 I C 1.114 177.234 176.117 0.005 0.000 1.098 176 I CA -0.059 61.244 61.300 0.005 0.000 1.277 176 I CB -0.742 37.276 38.000 0.031 0.000 1.434 176 I HN 0.271 nan 8.210 nan 0.000 0.498 177 T N 2.096 116.645 114.554 -0.009 0.000 2.814 177 T HA 0.244 4.592 4.350 -0.002 0.000 0.284 177 T C 1.162 175.862 174.700 -0.000 0.000 0.998 177 T CA -0.477 61.619 62.100 -0.007 0.000 0.935 177 T CB 0.940 69.796 68.868 -0.021 0.000 1.167 177 T HN 0.665 nan 8.240 nan 0.000 0.545 178 E N -0.201 119.996 120.200 -0.004 0.000 2.418 178 E HA -0.075 4.274 4.350 -0.002 0.000 0.197 178 E C 1.647 178.244 176.600 -0.005 0.000 1.026 178 E CA 0.290 56.688 56.400 -0.003 0.000 0.862 178 E CB -0.138 29.556 29.700 -0.011 0.000 0.799 178 E HN 0.604 nan 8.360 nan 0.000 0.518 179 R N 0.597 121.092 120.500 -0.008 0.000 2.317 179 R HA 0.311 4.649 4.340 -0.002 0.000 0.208 179 R C 0.224 176.575 176.300 0.085 0.000 0.914 179 R CA 0.057 56.165 56.100 0.012 0.000 1.060 179 R CB 0.263 30.551 30.300 -0.019 0.000 1.015 179 R HN 0.161 nan 8.270 nan 0.000 0.498 180 L N 1.075 122.327 121.223 0.047 0.000 2.301 180 L HA 0.631 4.969 4.340 -0.002 0.000 0.264 180 L C -0.263 176.644 176.870 0.060 0.000 1.016 180 L CA -1.235 53.636 54.840 0.052 0.000 0.821 180 L CB 2.080 44.142 42.059 0.004 0.000 1.346 180 L HN -0.034 nan 8.230 nan 0.000 0.429 181 M N -0.193 119.463 119.600 0.092 0.000 2.622 181 M HA 0.748 5.227 4.480 -0.002 0.000 0.276 181 M C -1.851 174.542 176.300 0.155 0.000 1.265 181 M CA -0.524 54.836 55.300 0.099 0.000 0.850 181 M CB 2.348 35.000 32.600 0.086 0.000 1.720 181 M HN 0.544 nan 8.290 nan 0.000 0.465 182 c N 0.996 119.673 118.600 0.128 0.000 2.848 182 c HA 1.065 5.634 4.570 -0.002 0.000 0.317 182 c C -0.195 173.972 174.090 0.128 0.000 1.260 182 c CA -0.201 56.229 56.329 0.169 0.000 1.656 182 c CB 1.586 44.159 42.510 0.105 0.000 2.174 182 c HN 1.102 nan 8.230 nan 0.000 0.479 183 A N 0.468 123.393 122.820 0.175 0.000 2.609 183 A HA 0.748 5.066 4.320 -0.002 0.000 0.291 183 A C -1.137 176.514 177.584 0.112 0.000 1.096 183 A CA -0.333 51.761 52.037 0.096 0.000 0.684 183 A CB 0.779 19.800 19.000 0.034 0.000 1.282 183 A HN 0.780 nan 8.150 nan 0.000 0.412 184 E N 0.418 120.656 120.200 0.063 0.000 2.467 184 E HA 0.305 4.653 4.350 -0.002 0.000 0.264 184 E C 0.805 177.459 176.600 0.090 0.000 1.020 184 E CA 1.120 57.554 56.400 0.057 0.000 0.945 184 E CB 0.766 30.488 29.700 0.037 0.000 0.942 184 E HN 0.680 nan 8.360 nan 0.000 0.449 185 S N 3.060 118.807 115.700 0.080 0.000 3.798 185 S HA 0.464 4.933 4.470 -0.002 0.000 0.185 185 S C -0.084 174.553 174.600 0.062 0.000 0.882 185 S CA 0.434 58.685 58.200 0.085 0.000 1.488 185 S CB -0.018 63.233 63.200 0.085 0.000 0.639 185 S HN 0.747 nan 8.310 nan 0.000 0.687 194 D N 0.239 120.740 120.400 0.168 0.000 2.533 194 D HA 0.200 4.838 4.640 -0.002 0.000 0.236 194 D C 1.512 177.911 176.300 0.165 0.000 1.137 194 D CA 0.496 54.636 54.000 0.233 0.000 0.867 194 D CB 1.605 42.581 40.800 0.294 0.000 1.170 194 D HN 0.210 nan 8.370 nan 0.000 0.474 195 S N 1.458 117.254 115.700 0.159 0.000 2.474 195 S HA -0.003 4.466 4.470 -0.002 0.000 0.235 195 S C 1.270 176.024 174.600 0.256 0.000 0.997 195 S CA 0.968 59.284 58.200 0.194 0.000 0.949 195 S CB 0.159 63.486 63.200 0.211 0.000 0.766 195 S HN 0.629 nan 8.310 nan 0.000 0.517 196 G N 0.237 109.126 108.800 0.148 0.000 5.084 196 G HA2 0.490 4.449 3.960 -0.002 0.000 0.241 196 G HA3 0.490 4.449 3.960 -0.002 0.000 0.241 196 G C 0.093 175.065 174.900 0.120 0.000 0.918 196 G CA -0.083 45.065 45.100 0.079 0.000 0.754 196 G HN 0.442 nan 8.290 nan 0.000 0.478 197 G N 1.081 109.977 108.800 0.159 0.000 2.503 197 G HA2 0.577 4.535 3.960 -0.002 0.000 0.257 197 G HA3 0.577 4.535 3.960 -0.002 0.000 0.257 197 G C -2.074 172.946 174.900 0.199 0.000 1.214 197 G CA -0.949 44.259 45.100 0.180 0.000 0.839 197 G HN 0.151 nan 8.290 nan 0.000 0.559 198 P HA 0.280 nan 4.420 nan 0.000 0.275 198 P C -0.755 176.625 177.300 0.134 0.000 1.266 198 P CA -0.533 62.661 63.100 0.156 0.000 0.793 198 P CB 1.406 33.187 31.700 0.135 0.000 1.074 199 L N 0.335 121.579 121.223 0.036 0.000 2.457 199 L HA 0.393 4.732 4.340 -0.002 0.000 0.266 199 L C -1.352 175.467 176.870 -0.084 0.000 0.979 199 L CA -0.659 54.110 54.840 -0.120 0.000 0.857 199 L CB 1.459 43.255 42.059 -0.438 0.000 1.213 199 L HN -0.024 nan 8.230 nan 0.000 0.418 200 V N 3.899 123.775 119.914 -0.062 0.000 2.417 200 V HA 0.472 4.590 4.120 -0.002 0.000 0.291 200 V C -0.476 175.587 176.094 -0.052 0.000 1.024 200 V CA -0.448 61.814 62.300 -0.064 0.000 0.861 200 V CB 1.469 33.250 31.823 -0.070 0.000 0.985 200 V HN 0.832 nan 8.190 nan 0.000 0.436 201 c N 4.003 122.573 118.600 -0.050 0.000 2.369 201 c HA 0.894 5.463 4.570 -0.002 0.000 0.322 201 c C 0.937 175.008 174.090 -0.031 0.000 1.258 201 c CA -0.307 55.998 56.329 -0.039 0.000 1.487 201 c CB 0.303 42.788 42.510 -0.042 0.000 2.165 201 c HN 1.397 nan 8.230 nan 0.000 0.483 208 V N 1.431 121.305 119.914 -0.066 0.000 2.656 208 V HA 0.584 4.703 4.120 -0.002 0.000 0.307 208 V C -0.123 175.938 176.094 -0.055 0.000 1.051 208 V CA -1.064 61.197 62.300 -0.065 0.000 0.893 208 V CB 2.141 33.936 31.823 -0.047 0.000 0.999 208 V HN 0.263 nan 8.190 nan 0.000 0.426 209 L N 3.880 125.082 121.223 -0.034 0.000 2.462 209 L HA 0.313 4.651 4.340 -0.002 0.000 0.272 209 L C 1.011 177.922 176.870 0.068 0.000 1.166 209 L CA 1.160 56.000 54.840 0.000 0.000 0.880 209 L CB 0.287 42.374 42.059 0.047 0.000 1.142 209 L HN 0.726 nan 8.230 nan 0.000 0.473 210 E N 3.389 123.609 120.200 0.034 0.000 2.367 210 E HA 0.333 4.682 4.350 -0.002 0.000 0.204 210 E C 0.331 176.973 176.600 0.070 0.000 0.840 210 E CA 0.651 57.081 56.400 0.051 0.000 1.051 210 E CB 0.905 30.604 29.700 -0.002 0.000 1.051 210 E HN 0.736 nan 8.360 nan 0.000 0.509 211 G N 0.334 109.162 108.800 0.046 0.000 2.672 211 G HA2 0.536 4.495 3.960 -0.002 0.000 0.292 211 G HA3 0.536 4.495 3.960 -0.002 0.000 0.292 211 G C -1.348 173.667 174.900 0.190 0.000 1.375 211 G CA -0.373 44.800 45.100 0.121 0.000 0.890 211 G HN -0.076 nan 8.290 nan 0.000 0.476 212 V N 0.655 120.715 119.914 0.244 0.000 2.638 212 V HA 0.355 4.473 4.120 -0.002 0.000 0.306 212 V C 0.283 176.493 176.094 0.193 0.000 1.052 212 V CA -0.723 61.698 62.300 0.202 0.000 0.885 212 V CB 1.754 33.622 31.823 0.076 0.000 0.999 212 V HN 0.703 nan 8.190 nan 0.000 0.424 213 V N 4.215 124.219 119.914 0.150 0.000 2.644 213 V HA 0.139 4.257 4.120 -0.002 0.000 0.305 213 V C 1.010 177.084 176.094 -0.033 0.000 1.053 213 V CA 0.496 62.711 62.300 -0.141 0.000 1.186 213 V CB 0.591 32.374 31.823 -0.066 0.000 0.895 213 V HN 1.082 nan 8.190 nan 0.000 0.490 214 T N 0.718 115.193 114.554 -0.131 0.000 2.912 214 T HA 0.309 4.658 4.350 -0.002 0.000 0.280 214 T C 1.480 176.133 174.700 -0.078 0.000 0.989 214 T CA 0.007 62.098 62.100 -0.016 0.000 0.995 214 T CB 1.431 70.231 68.868 -0.113 0.000 1.077 214 T HN 0.914 nan 8.240 nan 0.000 0.531 215 S N 0.980 116.568 115.700 -0.187 0.000 2.400 215 S HA 0.037 4.505 4.470 -0.002 0.000 0.234 215 S C 1.628 176.024 174.600 -0.340 0.000 1.049 215 S CA 1.069 58.933 58.200 -0.560 0.000 1.039 215 S CB -1.976 61.016 63.200 -0.346 0.000 0.856 215 S HN 2.188 nan 8.310 nan 0.000 0.465 224 K N 1.642 122.077 120.400 0.058 0.000 2.110 224 K HA 0.481 4.800 4.320 -0.002 0.000 0.263 224 K C -2.432 174.253 176.600 0.142 0.000 0.975 224 K CA -2.026 54.294 56.287 0.055 0.000 0.895 224 K CB 1.179 33.728 32.500 0.081 0.000 1.060 224 K HN 0.082 nan 8.250 nan 0.000 0.448 225 P HA -0.007 nan 4.420 nan 0.000 0.271 225 P C -0.484 176.972 177.300 0.261 0.000 1.233 225 P CA -0.331 62.889 63.100 0.200 0.000 0.789 225 P CB 0.479 32.251 31.700 0.119 0.000 0.951 226 G N 0.999 109.897 108.800 0.164 0.000 2.372 226 G HA2 0.511 4.469 3.960 -0.002 0.000 0.283 226 G HA3 0.511 4.469 3.960 -0.002 0.000 0.283 226 G C -0.611 174.265 174.900 -0.040 0.000 1.177 226 G CA -0.520 44.596 45.100 0.026 0.000 0.842 226 G HN 0.353 nan 8.290 nan 0.000 0.503 227 I N 1.355 121.747 120.570 -0.296 0.000 2.359 227 I HA 0.341 4.509 4.170 -0.002 0.000 0.294 227 I C -0.900 174.981 176.117 -0.393 0.000 0.987 227 I CA -0.608 60.549 61.300 -0.239 0.000 1.225 227 I CB 1.350 39.167 38.000 -0.304 0.000 1.366 227 I HN 0.352 nan 8.210 nan 0.000 0.466 228 Y N 2.806 123.091 120.300 -0.025 0.000 2.462 228 Y HA 0.401 4.950 4.550 -0.003 0.000 0.346 228 Y C 0.331 176.234 175.900 0.005 0.000 0.976 228 Y CA -1.035 57.065 58.100 0.000 0.000 1.044 228 Y CB 1.914 40.384 38.460 0.017 0.000 1.230 228 Y HN 0.381 nan 8.280 nan 0.000 0.455 229 T N 3.807 118.446 114.554 0.142 0.000 2.794 229 T HA 0.272 4.620 4.350 -0.002 0.000 0.296 229 T C 0.131 174.932 174.700 0.168 0.000 0.949 229 T CA -0.699 61.464 62.100 0.106 0.000 1.101 229 T CB -0.012 68.851 68.868 -0.008 0.000 0.905 229 T HN 0.350 nan 8.240 nan 0.000 0.516 230 R N 2.734 123.352 120.500 0.197 0.000 2.288 230 R HA 0.136 4.475 4.340 -0.002 0.000 0.330 230 R C 1.765 178.226 176.300 0.268 0.000 1.069 230 R CA -0.302 55.910 56.100 0.187 0.000 0.941 230 R CB 0.359 30.740 30.300 0.136 0.000 0.998 230 R HN 0.624 nan 8.270 nan 0.000 0.452 231 V N 1.033 121.084 119.914 0.229 0.000 2.490 231 V HA -0.195 3.923 4.120 -0.002 0.000 0.250 231 V C 1.994 178.285 176.094 0.328 0.000 1.061 231 V CA 1.910 64.361 62.300 0.252 0.000 1.064 231 V CB -0.580 31.344 31.823 0.168 0.000 0.670 231 V HN 0.759 nan 8.190 nan 0.000 0.461 232 A N 0.520 123.518 122.820 0.296 0.000 2.070 232 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 232 A C 2.483 180.180 177.584 0.187 0.000 1.159 232 A CA 1.977 54.183 52.037 0.281 0.000 0.656 232 A CB -0.798 18.304 19.000 0.171 0.000 0.800 232 A HN 0.741 nan 8.150 nan 0.000 0.453 233 S N -2.077 113.690 115.700 0.111 0.000 2.561 233 S HA 0.016 4.484 4.470 -0.002 0.000 0.225 233 S C 0.623 175.041 174.600 -0.303 0.000 0.977 233 S CA 0.402 58.535 58.200 -0.112 0.000 0.926 233 S CB -0.358 62.713 63.200 -0.215 0.000 0.769 233 S HN 0.590 nan 8.310 nan 0.000 0.533 234 Y N 0.326 120.714 120.300 0.147 0.000 2.716 234 Y HA 0.570 5.119 4.550 -0.002 0.000 0.260 234 Y C 1.712 177.735 175.900 0.206 0.000 1.141 234 Y CA -0.260 57.959 58.100 0.198 0.000 1.168 234 Y CB -0.202 38.389 38.460 0.218 0.000 1.189 234 Y HN 0.295 nan 8.280 nan 0.000 0.549 235 A N 0.528 123.538 122.820 0.317 0.000 1.940 235 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 235 A C 2.385 180.136 177.584 0.277 0.000 1.176 235 A CA 2.021 54.300 52.037 0.403 0.000 0.631 235 A CB -0.710 18.575 19.000 0.475 0.000 0.814 235 A HN 0.454 nan 8.150 nan 0.000 0.446 236 A N -1.564 121.385 122.820 0.215 0.000 1.898 236 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 236 A C 1.969 179.641 177.584 0.146 0.000 1.181 236 A CA 1.578 53.707 52.037 0.154 0.000 0.620 236 A CB -0.834 18.244 19.000 0.129 0.000 0.819 236 A HN 0.871 nan 8.150 nan 0.000 0.442 237 W N 0.803 122.139 121.300 0.060 0.000 2.378 237 W HA -0.142 4.516 4.660 -0.003 0.000 0.313 237 W C 1.780 178.255 176.519 -0.072 0.000 1.197 237 W CA 1.806 59.162 57.345 0.019 0.000 1.304 237 W CB -0.451 29.094 29.460 0.142 0.000 1.148 237 W HN 0.286 nan 8.180 nan 0.000 0.494 238 I N 0.717 121.097 120.570 -0.317 0.000 2.127 238 I HA -0.348 3.821 4.170 -0.002 0.000 0.241 238 I C 2.172 177.976 176.117 -0.522 0.000 1.075 238 I CA 1.985 62.865 61.300 -0.701 0.000 1.334 238 I CB -0.798 36.743 38.000 -0.764 0.000 1.040 238 I HN -0.087 nan 8.210 nan 0.000 0.405 239 D N 0.600 120.890 120.400 -0.184 0.000 2.123 239 D HA -0.186 4.452 4.640 -0.002 0.000 0.196 239 D C 2.388 178.567 176.300 -0.201 0.000 0.992 239 D CA 1.899 55.849 54.000 -0.084 0.000 0.833 239 D CB -0.322 40.509 40.800 0.052 0.000 0.954 239 D HN 0.366 nan 8.370 nan 0.000 0.455 240 S N -0.167 115.401 115.700 -0.219 0.000 2.383 240 S HA -0.140 4.329 4.470 -0.002 0.000 0.229 240 S C 2.137 176.543 174.600 -0.324 0.000 1.030 240 S CA 1.198 59.271 58.200 -0.212 0.000 1.002 240 S CB -0.536 62.576 63.200 -0.147 0.000 0.829 240 S HN 0.113 nan 8.310 nan 0.000 0.467 241 V N 1.702 121.275 119.914 -0.568 0.000 2.488 241 V HA 0.104 4.223 4.120 -0.002 0.000 0.246 241 V C 2.361 177.989 176.094 -0.777 0.000 1.046 241 V CA 1.294 63.181 62.300 -0.688 0.000 1.053 241 V CB -0.580 30.626 31.823 -1.029 0.000 0.679 241 V HN 0.516 nan 8.190 nan 0.000 0.458 242 L N 0.091 120.828 121.223 -0.811 0.000 2.552 242 L HA 0.176 4.514 4.340 -0.002 0.000 0.227 242 L C 1.570 178.278 176.870 -0.269 0.000 1.146 242 L CA 0.228 54.623 54.840 -0.740 0.000 0.858 242 L CB -0.864 40.839 42.059 -0.593 0.000 0.969 242 L HN 0.327 nan 8.230 nan 0.000 0.451 243 A N 0.000 122.693 122.820 -0.211 0.000 2.254 243 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 243 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 243 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486