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 2pt9_1_C DATA FIRST_RESID 41 DATA SEQUENCE KWFSEFSIMW PGQAFSLKIK KILYETKSKY QNVLVFESTT YGKVLVLDGV DATA SEQUENCE IQLTEKDEFA YHEMMTHVPM TVSKEPKNVL VVGGGDGGII RELCKYKSVE DATA SEQUENCE NIDICEIDET VIEVSKIYFK NISCGYEDKR VNVFIEDASK FLENVTNTYD DATA SEQUENCE VIIVDSSDPI GPAETLFNQN FYEKIYNALK PNGYCVAQCE SLWIHVGTIK DATA SEQUENCE NMIGYAKKLF KKVEYANISI PTYPCGCIGI LCCSKTDTGL TKPNKKLESK DATA SEQUENCE EFADLKYYNY ENHSAAFKLP AFLLKEIENI 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.550 176.600 -0.083 0.000 0.988 41 K CA 0.000 56.319 56.287 0.053 0.000 0.838 41 K CB 0.000 32.505 32.500 0.008 0.000 1.064 42 W N 2.907 124.159 121.300 -0.080 0.000 2.632 42 W HA 0.481 5.140 4.660 -0.001 0.000 0.328 42 W C 0.004 176.447 176.519 -0.127 0.000 1.044 42 W CA -0.675 56.607 57.345 -0.105 0.000 1.225 42 W CB 0.841 30.238 29.460 -0.107 0.000 1.396 42 W HN 0.400 nan 8.180 nan 0.000 0.499 43 F N 3.078 122.941 119.950 -0.144 0.000 2.411 43 F HA 0.589 5.115 4.527 -0.001 0.000 0.350 43 F C 0.079 175.840 175.800 -0.065 0.000 1.114 43 F CA -0.023 57.869 58.000 -0.179 0.000 1.135 43 F CB 0.720 39.459 39.000 -0.435 0.000 1.120 43 F HN 0.078 nan 8.300 nan 0.000 0.495 44 S N 5.186 120.300 115.700 -0.977 0.000 2.519 44 S HA 0.194 4.663 4.470 -0.002 0.000 0.309 44 S C -0.696 173.207 174.600 -1.161 0.000 1.100 44 S CA -0.774 56.900 58.200 -0.876 0.000 1.059 44 S CB 1.287 64.080 63.200 -0.679 0.000 1.008 44 S HN 0.720 nan 8.310 nan 0.000 0.478 45 E N 3.686 123.448 120.200 -0.730 0.000 1.998 45 E HA 0.247 4.596 4.350 -0.002 0.000 0.257 45 E C -1.256 175.304 176.600 -0.068 0.000 1.038 45 E CA -0.341 55.915 56.400 -0.240 0.000 0.869 45 E CB 0.145 29.993 29.700 0.247 0.000 1.135 45 E HN 0.400 nan 8.360 nan 0.000 0.430 46 F N 1.371 121.381 119.950 0.100 0.000 2.379 46 F HA 0.403 4.929 4.527 -0.002 0.000 0.332 46 F C 0.763 176.514 175.800 -0.082 0.000 1.096 46 F CA -0.438 57.601 58.000 0.066 0.000 1.105 46 F CB 1.855 40.835 39.000 -0.033 0.000 1.189 46 F HN 0.139 nan 8.300 nan 0.000 0.515 47 S N 1.538 117.118 115.700 -0.201 0.000 2.543 47 S HA 0.372 4.841 4.470 -0.002 0.000 0.274 47 S C 0.447 174.745 174.600 -0.505 0.000 1.149 47 S CA -0.814 57.037 58.200 -0.581 0.000 0.866 47 S CB 0.737 63.088 63.200 -1.415 0.000 1.111 47 S HN 0.641 nan 8.310 nan 0.000 0.457 48 I N 1.688 122.053 120.570 -0.342 0.000 2.916 48 I HA 0.048 4.217 4.170 -0.002 0.000 0.267 48 I C 1.703 177.684 176.117 -0.226 0.000 1.263 48 I CA 1.176 62.344 61.300 -0.219 0.000 1.471 48 I CB -0.336 37.578 38.000 -0.144 0.000 1.089 48 I HN 0.560 nan 8.210 nan 0.000 0.468 49 M N 0.230 119.573 119.600 -0.428 0.000 2.514 49 M HA 0.094 4.573 4.480 -0.002 0.000 0.258 49 M C -0.245 176.183 176.300 0.214 0.000 1.119 49 M CA 0.894 56.074 55.300 -0.200 0.000 1.111 49 M CB 0.074 32.447 32.600 -0.378 0.000 1.390 49 M HN 0.550 nan 8.290 nan 0.000 0.475 50 W N 0.365 121.754 121.300 0.148 0.000 2.237 50 W HA 0.489 5.148 4.660 -0.002 0.000 0.289 50 W C -3.045 173.520 176.519 0.077 0.000 0.988 50 W CA -2.370 55.033 57.345 0.096 0.000 1.671 50 W CB -0.821 28.689 29.460 0.083 0.000 1.746 50 W HN -0.254 nan 8.180 nan 0.000 0.380 51 P HA 0.268 nan 4.420 nan 0.000 0.276 51 P C 1.023 178.391 177.300 0.113 0.000 1.230 51 P CA 0.934 64.082 63.100 0.080 0.000 0.776 51 P CB 1.585 33.307 31.700 0.036 0.000 0.888 52 G N 1.706 110.575 108.800 0.115 0.000 2.157 52 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.248 52 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.248 52 G C -0.121 174.858 174.900 0.132 0.000 0.979 52 G CA 0.396 45.556 45.100 0.100 0.000 0.650 52 G HN 0.888 nan 8.290 nan 0.000 0.529 53 Q N -1.321 118.602 119.800 0.205 0.000 2.456 53 Q HA 0.841 5.180 4.340 -0.002 0.000 0.284 53 Q C -0.821 175.332 176.000 0.255 0.000 1.061 53 Q CA -0.653 55.263 55.803 0.189 0.000 0.799 53 Q CB 2.311 31.135 28.738 0.143 0.000 1.445 53 Q HN 1.620 nan 8.270 nan 0.000 0.411 54 A N 1.533 124.427 122.820 0.123 0.000 2.513 54 A HA 0.617 4.936 4.320 -0.002 0.000 0.296 54 A C -2.112 175.474 177.584 0.003 0.000 1.052 54 A CA -0.567 51.453 52.037 -0.028 0.000 0.714 54 A CB 1.405 20.166 19.000 -0.398 0.000 1.279 54 A HN 0.630 nan 8.150 nan 0.000 0.397 55 F N 1.963 121.815 119.950 -0.164 0.000 2.399 55 F HA 0.784 5.310 4.527 -0.002 0.000 0.334 55 F C 0.118 175.845 175.800 -0.121 0.000 1.097 55 F CA -0.585 57.340 58.000 -0.125 0.000 1.076 55 F CB 1.905 40.836 39.000 -0.115 0.000 1.162 55 F HN 0.440 nan 8.300 nan 0.000 0.495 56 S N 5.436 120.756 115.700 -0.633 0.000 2.538 56 S HA 0.732 5.201 4.470 -0.002 0.000 0.288 56 S C -1.132 173.251 174.600 -0.361 0.000 1.108 56 S CA -0.662 57.317 58.200 -0.368 0.000 0.971 56 S CB 1.599 64.716 63.200 -0.138 0.000 1.041 56 S HN 0.573 nan 8.310 nan 0.000 0.483 57 L N 2.164 123.341 121.223 -0.078 0.000 2.362 57 L HA 0.552 4.891 4.340 -0.002 0.000 0.271 57 L C -0.080 176.677 176.870 -0.190 0.000 1.002 57 L CA -0.816 53.971 54.840 -0.088 0.000 0.818 57 L CB 1.899 43.947 42.059 -0.018 0.000 1.298 57 L HN 0.477 nan 8.230 nan 0.000 0.420 58 K N 2.764 122.737 120.400 -0.712 0.000 2.322 58 K HA 0.410 4.728 4.320 -0.002 0.000 0.283 58 K C -0.716 175.637 176.600 -0.413 0.000 1.042 58 K CA -0.385 55.257 56.287 -1.077 0.000 0.958 58 K CB 0.662 32.325 32.500 -1.396 0.000 0.984 58 K HN 0.449 nan 8.250 nan 0.000 0.473 59 I N 5.046 125.390 120.570 -0.377 0.000 2.371 59 I HA 0.042 4.211 4.170 -0.002 0.000 0.290 59 I C 1.293 177.348 176.117 -0.104 0.000 1.028 59 I CA -0.147 61.049 61.300 -0.173 0.000 1.345 59 I CB 1.425 39.248 38.000 -0.295 0.000 1.407 59 I HN 0.740 nan 8.210 nan 0.000 0.501 60 K N 6.259 126.659 120.400 0.000 0.000 2.021 60 K HA 0.040 4.359 4.320 -0.002 0.000 0.205 60 K C 0.114 176.715 176.600 0.002 0.000 1.047 60 K CA 1.072 57.353 56.287 -0.009 0.000 0.943 60 K CB 0.368 32.873 32.500 0.010 0.000 0.725 60 K HN 0.680 nan 8.250 nan 0.000 0.439 61 K N -0.354 120.070 120.400 0.040 0.000 2.568 61 K HA 0.278 4.596 4.320 -0.002 0.000 0.273 61 K C -1.146 175.495 176.600 0.068 0.000 0.951 61 K CA -0.731 55.574 56.287 0.030 0.000 0.854 61 K CB 1.250 33.762 32.500 0.020 0.000 1.424 61 K HN -0.108 nan 8.250 nan 0.000 0.427 62 I N 3.526 124.119 120.570 0.039 0.000 2.396 62 I HA 0.034 4.203 4.170 -0.002 0.000 0.289 62 I C 0.980 177.113 176.117 0.026 0.000 1.056 62 I CA -0.465 60.869 61.300 0.057 0.000 1.365 62 I CB 0.573 38.583 38.000 0.017 0.000 1.407 62 I HN 0.556 nan 8.210 nan 0.000 0.509 63 L N 6.706 127.918 121.223 -0.018 0.000 2.298 63 L HA 0.145 4.484 4.340 -0.002 0.000 0.209 63 L C -0.295 176.576 176.870 0.002 0.000 1.084 63 L CA 0.339 55.121 54.840 -0.097 0.000 0.816 63 L CB 0.105 41.932 42.059 -0.386 0.000 0.967 63 L HN 0.531 nan 8.230 nan 0.000 0.460 64 Y N 0.297 120.495 120.300 -0.169 0.000 2.337 64 Y HA 0.298 4.847 4.550 -0.002 0.000 0.318 64 Y C -1.406 174.482 175.900 -0.020 0.000 1.258 64 Y CA -1.192 56.863 58.100 -0.076 0.000 1.132 64 Y CB 1.207 39.604 38.460 -0.105 0.000 1.307 64 Y HN -0.062 nan 8.280 nan 0.000 0.428 65 E N 3.571 123.466 120.200 -0.508 0.000 2.293 65 E HA 0.672 5.021 4.350 -0.002 0.000 0.270 65 E C -1.312 174.948 176.600 -0.567 0.000 0.879 65 E CA -0.988 55.186 56.400 -0.376 0.000 0.756 65 E CB 2.979 32.574 29.700 -0.175 0.000 1.208 65 E HN 0.588 nan 8.360 nan 0.000 0.428 66 T N 1.007 115.373 114.554 -0.313 0.000 2.775 66 T HA 0.245 4.594 4.350 -0.002 0.000 0.320 66 T C -1.789 172.886 174.700 -0.042 0.000 1.597 66 T CA -0.709 61.273 62.100 -0.197 0.000 1.022 66 T CB 1.561 70.310 68.868 -0.197 0.000 1.485 66 T HN 0.288 nan 8.240 nan 0.000 0.494 67 K N 2.144 122.538 120.400 -0.011 0.000 2.339 67 K HA 0.595 4.914 4.320 -0.002 0.000 0.264 67 K C 0.181 176.803 176.600 0.037 0.000 0.986 67 K CA -0.562 55.736 56.287 0.019 0.000 0.866 67 K CB 1.124 33.626 32.500 0.004 0.000 1.103 67 K HN 0.675 nan 8.250 nan 0.000 0.441 68 S N 2.324 118.063 115.700 0.065 0.000 2.671 68 S HA 0.216 4.685 4.470 -0.002 0.000 0.272 68 S C 1.035 175.633 174.600 -0.004 0.000 1.174 68 S CA -0.500 57.742 58.200 0.070 0.000 1.004 68 S CB 1.068 64.353 63.200 0.141 0.000 1.077 68 S HN 0.590 nan 8.310 nan 0.000 0.553 69 K N -0.594 119.759 120.400 -0.078 0.000 2.218 69 K HA -0.128 4.190 4.320 -0.002 0.000 0.205 69 K C 0.916 177.225 176.600 -0.485 0.000 1.046 69 K CA 1.908 57.992 56.287 -0.339 0.000 0.933 69 K CB -0.324 31.845 32.500 -0.553 0.000 0.728 69 K HN 0.675 nan 8.250 nan 0.000 0.454 70 Y N -0.792 119.532 120.300 0.041 0.000 2.652 70 Y HA 0.109 4.657 4.550 -0.002 0.000 0.275 70 Y C 0.549 176.473 175.900 0.040 0.000 1.133 70 Y CA -0.485 57.638 58.100 0.038 0.000 1.246 70 Y CB 0.731 39.215 38.460 0.040 0.000 1.334 70 Y HN -0.038 nan 8.280 nan 0.000 0.493 71 Q N 0.058 119.977 119.800 0.198 0.000 2.462 71 Q HA 0.354 4.693 4.340 -0.002 0.000 0.285 71 Q C -1.704 174.361 176.000 0.110 0.000 1.035 71 Q CA -0.942 54.945 55.803 0.140 0.000 0.799 71 Q CB 1.442 30.266 28.738 0.143 0.000 1.452 71 Q HN 0.155 nan 8.270 nan 0.000 0.404 72 N N 0.194 118.949 118.700 0.092 0.000 2.513 72 N HA 0.329 5.068 4.740 -0.002 0.000 0.268 72 N C -1.008 174.561 175.510 0.098 0.000 1.180 72 N CA -0.170 52.929 53.050 0.082 0.000 0.948 72 N CB 1.164 39.698 38.487 0.078 0.000 1.083 72 N HN 0.279 nan 8.380 nan 0.000 0.455 73 V N 3.031 123.000 119.914 0.092 0.000 2.448 73 V HA 0.456 4.575 4.120 -0.002 0.000 0.295 73 V C -0.568 175.583 176.094 0.095 0.000 1.025 73 V CA -0.768 61.606 62.300 0.124 0.000 0.859 73 V CB 1.235 33.174 31.823 0.193 0.000 0.988 73 V HN 0.436 nan 8.190 nan 0.000 0.431 74 L N 6.422 127.705 121.223 0.101 0.000 2.409 74 L HA 0.819 5.158 4.340 -0.002 0.000 0.272 74 L C -0.983 175.944 176.870 0.095 0.000 0.980 74 L CA -0.128 54.764 54.840 0.086 0.000 0.826 74 L CB 2.106 44.208 42.059 0.072 0.000 1.268 74 L HN 0.418 nan 8.230 nan 0.000 0.407 75 V N 5.925 125.888 119.914 0.082 0.000 2.448 75 V HA 0.647 4.765 4.120 -0.002 0.000 0.295 75 V C -0.455 175.618 176.094 -0.036 0.000 1.025 75 V CA -0.378 61.898 62.300 -0.039 0.000 0.859 75 V CB 1.145 32.845 31.823 -0.205 0.000 0.988 75 V HN 0.707 nan 8.190 nan 0.000 0.431 76 F N 0.907 120.775 119.950 -0.138 0.000 2.626 76 F HA 0.726 5.252 4.527 -0.002 0.000 0.311 76 F C -0.489 175.247 175.800 -0.107 0.000 1.088 76 F CA -1.255 56.663 58.000 -0.137 0.000 0.949 76 F CB 1.724 40.652 39.000 -0.120 0.000 1.322 76 F HN 0.484 nan 8.300 nan 0.000 0.461 77 E N 2.022 122.267 120.200 0.074 0.000 2.167 77 E HA 0.418 4.766 4.350 -0.002 0.000 0.284 77 E C -0.615 176.105 176.600 0.200 0.000 1.016 77 E CA -0.532 55.881 56.400 0.023 0.000 0.817 77 E CB 1.099 30.803 29.700 0.007 0.000 1.080 77 E HN 0.831 nan 8.360 nan 0.000 0.397 78 S N 2.259 118.034 115.700 0.124 0.000 2.693 78 S HA 0.125 4.593 4.470 -0.002 0.000 0.276 78 S C 1.213 175.868 174.600 0.091 0.000 1.192 78 S CA -0.016 58.312 58.200 0.213 0.000 0.994 78 S CB 1.460 64.794 63.200 0.224 0.000 1.012 78 S HN 0.646 nan 8.310 nan 0.000 0.550 79 T N -2.349 112.223 114.554 0.031 0.000 2.985 79 T HA 0.004 4.353 4.350 -0.002 0.000 0.266 79 T C 1.409 176.129 174.700 0.034 0.000 1.076 79 T CA 1.251 63.350 62.100 -0.001 0.000 1.135 79 T CB -0.899 67.926 68.868 -0.072 0.000 0.890 79 T HN 0.896 nan 8.240 nan 0.000 0.480 80 T N -3.116 111.497 114.554 0.099 0.000 2.986 80 T HA 0.280 4.629 4.350 -0.002 0.000 0.264 80 T C 0.751 175.447 174.700 -0.005 0.000 0.964 80 T CA -0.464 61.675 62.100 0.066 0.000 0.895 80 T CB -0.282 68.639 68.868 0.088 0.000 1.163 80 T HN 0.323 nan 8.240 nan 0.000 0.517 81 Y N 2.530 122.853 120.300 0.038 0.000 2.555 81 Y HA 0.542 5.091 4.550 -0.002 0.000 0.259 81 Y C 1.772 177.688 175.900 0.027 0.000 1.179 81 Y CA -0.310 57.816 58.100 0.043 0.000 1.230 81 Y CB 0.128 38.624 38.460 0.060 0.000 1.146 81 Y HN 0.572 nan 8.280 nan 0.000 0.526 82 G N 0.888 109.751 108.800 0.105 0.000 2.601 82 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.252 82 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.252 82 G C -0.175 174.743 174.900 0.030 0.000 1.294 82 G CA -0.607 44.531 45.100 0.065 0.000 0.912 82 G HN 0.234 nan 8.290 nan 0.000 0.574 83 K N -0.753 119.656 120.400 0.016 0.000 2.319 83 K HA 0.488 4.807 4.320 -0.002 0.000 0.265 83 K C -0.028 176.595 176.600 0.038 0.000 1.000 83 K CA -0.089 56.158 56.287 -0.068 0.000 0.943 83 K CB 1.118 33.466 32.500 -0.253 0.000 0.950 83 K HN 0.490 nan 8.250 nan 0.000 0.485 84 V N 3.329 123.108 119.914 -0.225 0.000 2.709 84 V HA 0.280 4.399 4.120 -0.002 0.000 0.308 84 V C -1.183 174.807 176.094 -0.173 0.000 1.062 84 V CA -1.027 61.076 62.300 -0.329 0.000 0.901 84 V CB 1.707 32.965 31.823 -0.941 0.000 1.003 84 V HN 0.507 nan 8.190 nan 0.000 0.425 85 L N 5.955 127.138 121.223 -0.066 0.000 2.280 85 L HA 0.739 5.078 4.340 -0.002 0.000 0.287 85 L C -0.647 176.190 176.870 -0.056 0.000 1.023 85 L CA 0.060 54.886 54.840 -0.022 0.000 0.819 85 L CB 1.563 43.560 42.059 -0.103 0.000 1.212 85 L HN 0.463 nan 8.230 nan 0.000 0.420 86 V N 6.644 126.539 119.914 -0.033 0.000 2.417 86 V HA 0.485 4.604 4.120 -0.002 0.000 0.291 86 V C -0.146 175.993 176.094 0.074 0.000 1.024 86 V CA -0.530 61.771 62.300 0.002 0.000 0.861 86 V CB 1.506 33.260 31.823 -0.115 0.000 0.985 86 V HN 0.597 nan 8.190 nan 0.000 0.436 87 L N 3.885 125.171 121.223 0.104 0.000 2.333 87 L HA 0.599 4.938 4.340 -0.002 0.000 0.280 87 L C 0.040 176.991 176.870 0.135 0.000 1.004 87 L CA -0.655 54.254 54.840 0.115 0.000 0.820 87 L CB 1.513 43.632 42.059 0.100 0.000 1.247 87 L HN 0.578 nan 8.230 nan 0.000 0.416 88 D N 3.225 123.703 120.400 0.131 0.000 2.772 88 D HA -0.188 4.451 4.640 -0.002 0.000 0.233 88 D C 1.155 177.557 176.300 0.170 0.000 1.143 88 D CA 1.630 55.706 54.000 0.127 0.000 0.700 88 D CB -0.702 40.155 40.800 0.096 0.000 1.076 88 D HN 1.109 nan 8.370 nan 0.000 0.430 89 G N -2.356 106.589 108.800 0.242 0.000 2.162 89 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.260 89 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.260 89 G C 0.343 175.528 174.900 0.475 0.000 0.976 89 G CA 0.363 45.691 45.100 0.380 0.000 0.655 89 G HN 0.658 nan 8.290 nan 0.000 0.533 90 V N 1.531 121.664 119.914 0.365 0.000 2.513 90 V HA 0.565 4.684 4.120 -0.002 0.000 0.299 90 V C 0.868 177.140 176.094 0.297 0.000 1.035 90 V CA -0.965 61.575 62.300 0.399 0.000 0.889 90 V CB 1.850 33.885 31.823 0.353 0.000 0.988 90 V HN 0.296 nan 8.190 nan 0.000 0.440 91 I N 4.074 124.832 120.570 0.313 0.000 2.533 91 I HA 0.110 4.279 4.170 -0.002 0.000 0.284 91 I C 1.106 177.328 176.117 0.175 0.000 1.109 91 I CA 0.093 61.512 61.300 0.199 0.000 1.412 91 I CB 0.939 39.072 38.000 0.223 0.000 1.396 91 I HN 0.679 nan 8.210 nan 0.000 0.543 92 Q N 5.922 125.779 119.800 0.094 0.000 2.390 92 Q HA 0.277 4.615 4.340 -0.002 0.000 0.216 92 Q C -0.184 175.855 176.000 0.065 0.000 0.916 92 Q CA 0.683 56.524 55.803 0.064 0.000 0.911 92 Q CB 0.597 29.343 28.738 0.013 0.000 1.035 92 Q HN 0.688 nan 8.270 nan 0.000 0.541 93 L N -2.746 118.452 121.223 -0.042 0.000 2.710 93 L HA 0.726 5.065 4.340 -0.002 0.000 0.260 93 L C -0.829 175.959 176.870 -0.137 0.000 0.993 93 L CA -0.718 54.041 54.840 -0.135 0.000 0.877 93 L CB 1.939 43.890 42.059 -0.180 0.000 1.461 93 L HN -0.046 nan 8.230 nan 0.000 0.413 94 T N -3.055 111.440 114.554 -0.099 0.000 2.906 94 T HA 0.523 4.872 4.350 -0.002 0.000 0.295 94 T C 0.377 175.126 174.700 0.083 0.000 1.061 94 T CA -0.355 61.758 62.100 0.020 0.000 1.000 94 T CB 1.966 70.891 68.868 0.095 0.000 1.103 94 T HN 0.829 nan 8.240 nan 0.000 0.486 95 E N 0.238 120.546 120.200 0.179 0.000 2.204 95 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 95 E C 1.865 178.571 176.600 0.176 0.000 0.989 95 E CA 0.686 57.209 56.400 0.204 0.000 0.824 95 E CB 0.072 29.897 29.700 0.207 0.000 0.756 95 E HN 0.687 nan 8.360 nan 0.000 0.477 96 K N 1.062 121.551 120.400 0.148 0.000 2.025 96 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 96 K C 1.138 177.807 176.600 0.114 0.000 1.049 96 K CA 1.821 58.179 56.287 0.117 0.000 0.933 96 K CB 0.252 32.736 32.500 -0.027 0.000 0.714 96 K HN 0.073 nan 8.250 nan 0.000 0.438 97 D N -0.696 119.677 120.400 -0.045 0.000 2.469 97 D HA -0.069 4.570 4.640 -0.002 0.000 0.213 97 D C 1.075 177.021 176.300 -0.590 0.000 1.135 97 D CA 0.104 53.855 54.000 -0.414 0.000 0.834 97 D CB 0.152 40.783 40.800 -0.281 0.000 1.009 97 D HN 0.373 nan 8.370 nan 0.000 0.507 98 E N 1.250 121.286 120.200 -0.274 0.000 2.160 98 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 98 E C 1.704 178.219 176.600 -0.143 0.000 0.991 98 E CA 1.314 57.586 56.400 -0.213 0.000 0.810 98 E CB -1.330 28.381 29.700 0.019 0.000 0.742 98 E HN 0.443 nan 8.360 nan 0.000 0.466 99 F N 0.708 120.711 119.950 0.089 0.000 2.250 99 F HA 0.127 4.653 4.527 -0.002 0.000 0.301 99 F C 2.206 178.048 175.800 0.070 0.000 1.077 99 F CA 0.653 58.734 58.000 0.135 0.000 1.348 99 F CB -0.893 38.195 39.000 0.147 0.000 1.040 99 F HN 0.130 nan 8.300 nan 0.000 0.509 100 A N 0.333 122.841 122.820 -0.519 0.000 1.877 100 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 100 A C 2.202 179.528 177.584 -0.431 0.000 1.186 100 A CA 1.647 53.358 52.037 -0.542 0.000 0.620 100 A CB -1.571 16.999 19.000 -0.717 0.000 0.822 100 A HN 0.585 nan 8.150 nan 0.000 0.443 101 Y N 0.205 120.237 120.300 -0.446 0.000 2.130 101 Y HA -0.190 4.359 4.550 -0.002 0.000 0.287 101 Y C 2.388 178.160 175.900 -0.213 0.000 1.124 101 Y CA 2.180 60.077 58.100 -0.339 0.000 1.118 101 Y CB -0.795 37.458 38.460 -0.346 0.000 0.994 101 Y HN 0.545 nan 8.280 nan 0.000 0.497 102 H N -0.392 118.618 119.070 -0.100 0.000 2.387 102 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 102 H C 2.063 177.286 175.328 -0.175 0.000 1.099 102 H CA 1.575 57.516 56.048 -0.177 0.000 1.315 102 H CB 0.026 29.783 29.762 -0.009 0.000 1.380 102 H HN 0.478 nan 8.280 nan 0.000 0.513 103 E N 0.134 120.396 120.200 0.103 0.000 2.051 103 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 103 E C 2.023 178.652 176.600 0.049 0.000 0.991 103 E CA 0.943 57.461 56.400 0.197 0.000 0.799 103 E CB 0.095 30.063 29.700 0.447 0.000 0.748 103 E HN 0.395 nan 8.360 nan 0.000 0.449 104 M N -0.048 119.529 119.600 -0.038 0.000 2.156 104 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 104 M C 2.284 178.458 176.300 -0.209 0.000 1.067 104 M CA 1.139 56.403 55.300 -0.061 0.000 1.131 104 M CB -0.615 31.899 32.600 -0.143 0.000 1.368 104 M HN 0.186 nan 8.290 nan 0.000 0.416 105 M N -0.369 119.025 119.600 -0.344 0.000 2.144 105 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 105 M C 1.938 178.051 176.300 -0.311 0.000 1.067 105 M CA 1.654 56.727 55.300 -0.378 0.000 1.095 105 M CB -1.473 30.775 32.600 -0.587 0.000 1.365 105 M HN 0.287 nan 8.290 nan 0.000 0.406 106 T N -1.514 112.824 114.554 -0.359 0.000 2.866 106 T HA -0.015 4.334 4.350 -0.002 0.000 0.250 106 T C 1.646 176.089 174.700 -0.428 0.000 1.033 106 T CA 0.780 62.629 62.100 -0.419 0.000 1.145 106 T CB -0.184 68.339 68.868 -0.576 0.000 0.866 106 T HN 0.350 nan 8.240 nan 0.000 0.434 107 H N 0.596 119.506 119.070 -0.267 0.000 2.535 107 H HA 0.250 4.805 4.556 -0.002 0.000 0.273 107 H C 2.341 177.359 175.328 -0.517 0.000 0.983 107 H CA 0.152 55.913 56.048 -0.477 0.000 1.238 107 H CB -0.448 28.709 29.762 -1.008 0.000 1.412 107 H HN 0.142 nan 8.280 nan 0.000 0.562 108 V N 2.564 122.296 119.914 -0.304 0.000 2.214 108 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 108 V C -0.220 175.801 176.094 -0.122 0.000 1.047 108 V CA 2.418 64.540 62.300 -0.296 0.000 0.998 108 V CB -1.366 30.325 31.823 -0.220 0.000 0.633 108 V HN 0.394 nan 8.190 nan 0.000 0.446 109 P HA -0.094 nan 4.420 nan 0.000 0.222 109 P C 1.728 178.905 177.300 -0.206 0.000 1.153 109 P CA 1.328 64.314 63.100 -0.190 0.000 0.798 109 P CB -0.097 31.515 31.700 -0.145 0.000 0.796 110 M N -0.096 119.384 119.600 -0.200 0.000 2.394 110 M HA -0.018 4.461 4.480 -0.002 0.000 0.264 110 M C 1.765 177.982 176.300 -0.140 0.000 1.073 110 M CA 1.715 56.839 55.300 -0.293 0.000 1.111 110 M CB -1.779 30.469 32.600 -0.587 0.000 1.401 110 M HN 0.082 nan 8.290 nan 0.000 0.448 111 T N -3.427 111.129 114.554 0.003 0.000 3.065 111 T HA 0.126 4.475 4.350 -0.002 0.000 0.252 111 T C 1.726 176.458 174.700 0.052 0.000 1.099 111 T CA 0.226 62.387 62.100 0.101 0.000 1.063 111 T CB -0.238 68.763 68.868 0.223 0.000 0.948 111 T HN 0.095 nan 8.240 nan 0.000 0.506 112 V N 0.937 120.826 119.914 -0.043 0.000 2.492 112 V HA 0.145 4.264 4.120 -0.002 0.000 0.241 112 V C 1.630 177.625 176.094 -0.164 0.000 1.041 112 V CA 0.551 62.754 62.300 -0.161 0.000 1.057 112 V CB -0.279 31.334 31.823 -0.350 0.000 0.711 112 V HN 0.507 nan 8.190 nan 0.000 0.468 113 S N 0.739 116.322 115.700 -0.196 0.000 2.546 113 S HA -0.022 4.447 4.470 -0.002 0.000 0.290 113 S C 1.400 176.020 174.600 0.033 0.000 1.262 113 S CA -0.185 58.030 58.200 0.025 0.000 1.083 113 S CB 0.265 63.490 63.200 0.042 0.000 0.859 113 S HN 0.303 nan 8.310 nan 0.000 0.495 114 K N 3.627 124.073 120.400 0.076 0.000 1.984 114 K HA -0.006 4.313 4.320 -0.002 0.000 0.209 114 K C 0.281 176.913 176.600 0.054 0.000 1.046 114 K CA 1.168 57.490 56.287 0.059 0.000 0.934 114 K CB -0.049 32.488 32.500 0.061 0.000 0.717 114 K HN 0.684 nan 8.250 nan 0.000 0.438 115 E N 1.391 121.622 120.200 0.052 0.000 3.896 115 E HA 0.217 4.566 4.350 -0.002 0.000 0.217 115 E C -2.488 174.134 176.600 0.036 0.000 1.150 115 E CA -1.550 54.878 56.400 0.046 0.000 1.338 115 E CB 0.975 30.701 29.700 0.043 0.000 1.242 115 E HN 0.196 nan 8.360 nan 0.000 0.435 116 P HA 0.081 nan 4.420 nan 0.000 0.268 116 P C 0.414 177.723 177.300 0.015 0.000 1.204 116 P CA -0.116 62.989 63.100 0.008 0.000 0.768 116 P CB 1.554 33.222 31.700 -0.054 0.000 0.842 117 K N 1.044 121.463 120.400 0.033 0.000 2.443 117 K HA 0.139 4.458 4.320 -0.002 0.000 0.200 117 K C 0.368 177.004 176.600 0.060 0.000 1.278 117 K CA 0.442 56.753 56.287 0.041 0.000 0.925 117 K CB 0.171 32.691 32.500 0.033 0.000 1.225 117 K HN 0.361 nan 8.250 nan 0.000 0.514 118 N N 0.949 119.698 118.700 0.082 0.000 2.354 118 N HA 0.295 5.034 4.740 -0.002 0.000 0.287 118 N C -1.580 174.084 175.510 0.258 0.000 1.016 118 N CA -0.359 52.783 53.050 0.152 0.000 0.871 118 N CB 1.590 40.129 38.487 0.087 0.000 1.299 118 N HN -0.297 nan 8.380 nan 0.000 0.482 119 V N 3.055 123.111 119.914 0.237 0.000 2.709 119 V HA 0.521 4.640 4.120 -0.002 0.000 0.308 119 V C -0.782 175.267 176.094 -0.075 0.000 1.062 119 V CA -0.886 61.467 62.300 0.089 0.000 0.901 119 V CB 1.881 33.698 31.823 -0.009 0.000 1.003 119 V HN 0.548 nan 8.190 nan 0.000 0.425 120 L N 5.385 126.363 121.223 -0.409 0.000 2.333 120 L HA 0.740 5.079 4.340 -0.002 0.000 0.280 120 L C -0.611 176.074 176.870 -0.308 0.000 1.004 120 L CA -0.091 54.412 54.840 -0.561 0.000 0.820 120 L CB 1.881 43.234 42.059 -1.177 0.000 1.247 120 L HN 0.457 nan 8.230 nan 0.000 0.416 121 V N 5.823 125.609 119.914 -0.212 0.000 2.394 121 V HA 0.452 4.571 4.120 -0.002 0.000 0.282 121 V C -0.033 175.970 176.094 -0.152 0.000 1.031 121 V CA -0.731 61.477 62.300 -0.154 0.000 0.881 121 V CB 1.475 33.229 31.823 -0.115 0.000 0.982 121 V HN 0.534 nan 8.190 nan 0.000 0.451 122 V N 5.216 125.065 119.914 -0.109 0.000 2.481 122 V HA 0.778 4.897 4.120 -0.002 0.000 0.286 122 V C 1.116 177.179 176.094 -0.053 0.000 1.042 122 V CA 1.007 63.260 62.300 -0.078 0.000 0.928 122 V CB 0.599 32.437 31.823 0.024 0.000 0.986 122 V HN 1.278 nan 8.190 nan 0.000 0.462 123 G N 4.067 112.830 108.800 -0.062 0.000 2.556 123 G HA2 0.118 4.076 3.960 -0.002 0.000 0.283 123 G HA3 0.118 4.076 3.960 -0.002 0.000 0.283 123 G C 0.974 175.875 174.900 0.002 0.000 1.177 123 G CA 0.078 45.161 45.100 -0.027 0.000 0.978 123 G HN 2.372 nan 8.290 nan 0.000 0.554 124 G N -0.892 107.933 108.800 0.041 0.000 2.198 124 G HA2 0.127 4.086 3.960 -0.002 0.000 0.260 124 G HA3 0.127 4.086 3.960 -0.002 0.000 0.260 124 G C 2.108 177.044 174.900 0.061 0.000 1.025 124 G CA 1.208 46.340 45.100 0.054 0.000 0.769 124 G HN 2.382 nan 8.290 nan 0.000 0.507 125 G N 1.410 110.261 108.800 0.084 0.000 2.505 125 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 125 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 125 G C 1.541 176.558 174.900 0.194 0.000 1.145 125 G CA 1.700 46.883 45.100 0.138 0.000 0.761 125 G HN 0.836 nan 8.290 nan 0.000 0.571 126 D N 0.255 120.722 120.400 0.113 0.000 2.221 126 D HA 0.002 4.641 4.640 -0.002 0.000 0.204 126 D C 1.895 178.235 176.300 0.068 0.000 0.982 126 D CA 1.625 55.675 54.000 0.084 0.000 0.857 126 D CB -0.674 40.119 40.800 -0.012 0.000 0.934 126 D HN 0.783 nan 8.370 nan 0.000 0.475 127 G N -0.357 108.405 108.800 -0.063 0.000 2.179 127 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.220 127 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.220 127 G C 1.151 175.832 174.900 -0.366 0.000 0.990 127 G CA 0.523 45.427 45.100 -0.326 0.000 0.646 127 G HN 0.679 nan 8.290 nan 0.000 0.517 128 G N 0.699 109.209 108.800 -0.483 0.000 2.408 128 G HA2 0.065 4.024 3.960 -0.002 0.000 0.217 128 G HA3 0.065 4.024 3.960 -0.002 0.000 0.217 128 G C 1.675 176.226 174.900 -0.582 0.000 1.150 128 G CA 1.436 46.021 45.100 -0.858 0.000 0.776 128 G HN 0.455 nan 8.290 nan 0.000 0.542 129 I N 0.907 121.245 120.570 -0.387 0.000 2.394 129 I HA -0.020 4.149 4.170 -0.002 0.000 0.251 129 I C 2.680 178.683 176.117 -0.190 0.000 1.136 129 I CA 0.634 61.809 61.300 -0.208 0.000 1.425 129 I CB -0.874 37.041 38.000 -0.142 0.000 1.079 129 I HN 0.182 nan 8.210 nan 0.000 0.425 130 I N 0.464 120.895 120.570 -0.232 0.000 2.252 130 I HA -0.274 3.894 4.170 -0.002 0.000 0.245 130 I C 2.852 178.871 176.117 -0.162 0.000 1.102 130 I CA 1.004 62.174 61.300 -0.217 0.000 1.385 130 I CB -0.340 37.445 38.000 -0.359 0.000 1.064 130 I HN 0.194 nan 8.210 nan 0.000 0.414 131 R N 0.951 121.344 120.500 -0.179 0.000 2.083 131 R HA -0.199 4.140 4.340 -0.002 0.000 0.237 131 R C 2.162 178.445 176.300 -0.028 0.000 1.137 131 R CA 1.591 57.630 56.100 -0.102 0.000 0.951 131 R CB -0.061 30.179 30.300 -0.099 0.000 0.851 131 R HN 0.263 nan 8.270 nan 0.000 0.434 132 E N 0.796 120.983 120.200 -0.022 0.000 2.077 132 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 132 E C 2.155 178.864 176.600 0.182 0.000 0.989 132 E CA 1.000 57.446 56.400 0.077 0.000 0.800 132 E CB -0.262 29.390 29.700 -0.081 0.000 0.746 132 E HN 0.417 nan 8.360 nan 0.000 0.452 133 L N 0.157 121.435 121.223 0.091 0.000 2.093 133 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 133 L C 2.574 179.583 176.870 0.232 0.000 1.085 133 L CA 0.742 55.688 54.840 0.177 0.000 0.755 133 L CB -0.328 41.739 42.059 0.014 0.000 0.904 133 L HN 0.161 nan 8.230 nan 0.000 0.435 134 C N -0.079 119.280 119.300 0.098 0.000 2.419 134 C HA -0.134 4.324 4.460 -0.002 0.000 0.283 134 C C 2.598 177.609 174.990 0.035 0.000 1.373 134 C CA 0.552 59.603 59.018 0.056 0.000 1.781 134 C CB -0.874 26.861 27.740 -0.008 0.000 1.886 134 C HN 0.421 nan 8.230 nan 0.000 0.520 135 K N -0.524 119.884 120.400 0.014 0.000 2.280 135 K HA -0.105 4.214 4.320 -0.002 0.000 0.202 135 K C -0.201 176.246 176.600 -0.254 0.000 1.047 135 K CA 0.920 57.050 56.287 -0.261 0.000 0.942 135 K CB -0.167 32.068 32.500 -0.443 0.000 0.739 135 K HN 0.572 nan 8.250 nan 0.000 0.457 136 Y N 1.589 121.948 120.300 0.098 0.000 2.595 136 Y HA 0.076 4.625 4.550 -0.002 0.000 0.347 136 Y C 0.965 176.912 175.900 0.079 0.000 1.025 136 Y CA -0.299 57.911 58.100 0.184 0.000 1.295 136 Y CB 0.708 39.291 38.460 0.205 0.000 1.147 136 Y HN -0.127 nan 8.280 nan 0.000 0.515 137 K N 0.537 121.026 120.400 0.148 0.000 2.152 137 K HA -0.188 4.130 4.320 -0.002 0.000 0.206 137 K C 2.140 178.808 176.600 0.113 0.000 1.048 137 K CA 1.593 57.936 56.287 0.093 0.000 0.933 137 K CB 0.005 32.532 32.500 0.044 0.000 0.721 137 K HN 0.642 nan 8.250 nan 0.000 0.447 138 S N 0.655 116.447 115.700 0.153 0.000 2.442 138 S HA -0.056 4.413 4.470 -0.002 0.000 0.236 138 S C 1.004 175.667 174.600 0.105 0.000 1.007 138 S CA 0.141 58.415 58.200 0.123 0.000 0.965 138 S CB -0.418 62.864 63.200 0.137 0.000 0.773 138 S HN -0.039 nan 8.310 nan 0.000 0.504 139 V N 2.655 122.644 119.914 0.125 0.000 2.673 139 V HA 0.063 4.182 4.120 -0.002 0.000 0.303 139 V C 1.214 177.352 176.094 0.073 0.000 1.046 139 V CA 0.513 62.864 62.300 0.085 0.000 1.126 139 V CB 0.714 32.590 31.823 0.088 0.000 0.934 139 V HN 0.520 nan 8.190 nan 0.000 0.487 140 E N 2.749 122.987 120.200 0.063 0.000 2.290 140 E HA 0.128 4.476 4.350 -0.002 0.000 0.197 140 E C 0.326 176.966 176.600 0.065 0.000 0.948 140 E CA 0.191 56.626 56.400 0.058 0.000 0.895 140 E CB 0.465 30.194 29.700 0.048 0.000 0.865 140 E HN 0.718 nan 8.360 nan 0.000 0.486 141 N N 0.263 119.011 118.700 0.080 0.000 2.287 141 N HA 0.326 5.065 4.740 -0.002 0.000 0.289 141 N C -1.872 173.710 175.510 0.121 0.000 1.066 141 N CA -0.388 52.724 53.050 0.104 0.000 0.841 141 N CB 1.468 40.027 38.487 0.121 0.000 1.599 141 N HN -0.142 nan 8.380 nan 0.000 0.476 142 I N 1.866 122.503 120.570 0.113 0.000 2.439 142 I HA 0.338 4.507 4.170 -0.002 0.000 0.285 142 I C -0.894 175.304 176.117 0.136 0.000 1.021 142 I CA -0.746 60.610 61.300 0.093 0.000 1.091 142 I CB 1.629 39.649 38.000 0.033 0.000 1.242 142 I HN 0.369 nan 8.210 nan 0.000 0.439 143 D N 6.534 127.036 120.400 0.170 0.000 2.168 143 D HA 0.562 5.200 4.640 -0.002 0.000 0.246 143 D C -0.735 175.608 176.300 0.071 0.000 1.050 143 D CA -0.112 54.038 54.000 0.249 0.000 0.857 143 D CB 2.797 43.824 40.800 0.379 0.000 1.169 143 D HN 0.375 nan 8.370 nan 0.000 0.453 144 I N 1.177 121.818 120.570 0.117 0.000 2.498 144 I HA 0.336 4.505 4.170 -0.002 0.000 0.290 144 I C -1.408 174.696 176.117 -0.022 0.000 1.032 144 I CA -0.671 60.631 61.300 0.003 0.000 1.073 144 I CB 1.368 39.389 38.000 0.035 0.000 1.251 144 I HN 0.346 nan 8.210 nan 0.000 0.426 145 C N 7.093 126.266 119.300 -0.212 0.000 2.335 145 C HA 0.631 5.090 4.460 -0.002 0.000 0.318 145 C C -0.504 174.401 174.990 -0.142 0.000 1.150 145 C CA -0.261 58.583 59.018 -0.291 0.000 1.466 145 C CB -0.052 27.224 27.740 -0.774 0.000 2.024 145 C HN 0.821 nan 8.230 nan 0.000 0.429 146 E N 4.006 124.173 120.200 -0.056 0.000 2.187 146 E HA 0.379 4.728 4.350 -0.002 0.000 0.268 146 E C 0.237 176.805 176.600 -0.055 0.000 0.896 146 E CA -0.532 55.846 56.400 -0.038 0.000 0.766 146 E CB 1.148 30.859 29.700 0.019 0.000 1.142 146 E HN 0.687 nan 8.360 nan 0.000 0.408 147 I N 2.075 122.573 120.570 -0.120 0.000 2.500 147 I HA 0.018 4.187 4.170 -0.002 0.000 0.252 147 I C -0.009 175.997 176.117 -0.185 0.000 1.142 147 I CA 0.743 61.905 61.300 -0.230 0.000 1.451 147 I CB 0.491 38.223 38.000 -0.448 0.000 1.093 147 I HN 0.473 nan 8.210 nan 0.000 0.430 148 D N 0.717 121.073 120.400 -0.074 0.000 2.414 148 D HA 0.027 4.666 4.640 -0.002 0.000 0.232 148 D C 0.781 177.136 176.300 0.092 0.000 1.070 148 D CA -0.186 53.872 54.000 0.096 0.000 0.839 148 D CB 1.268 42.142 40.800 0.123 0.000 1.079 148 D HN 0.375 nan 8.370 nan 0.000 0.521 149 E N 1.776 122.040 120.200 0.105 0.000 2.274 149 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 149 E C 0.685 177.316 176.600 0.051 0.000 0.996 149 E CA 0.779 57.210 56.400 0.052 0.000 0.840 149 E CB 0.096 29.817 29.700 0.034 0.000 0.772 149 E HN 0.296 nan 8.360 nan 0.000 0.491 150 T N 1.058 115.669 114.554 0.095 0.000 2.721 150 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 150 T C 1.943 176.711 174.700 0.114 0.000 1.038 150 T CA 1.573 63.741 62.100 0.114 0.000 1.145 150 T CB -0.279 68.686 68.868 0.161 0.000 0.858 150 T HN 0.067 nan 8.240 nan 0.000 0.459 151 V N 1.113 121.094 119.914 0.111 0.000 2.358 151 V HA -0.113 4.006 4.120 -0.002 0.000 0.246 151 V C 2.368 178.516 176.094 0.090 0.000 1.047 151 V CA 1.385 63.752 62.300 0.112 0.000 1.035 151 V CB -0.580 31.303 31.823 0.099 0.000 0.658 151 V HN 0.500 nan 8.190 nan 0.000 0.452 152 I N -0.461 120.132 120.570 0.039 0.000 2.226 152 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 152 I C 2.638 178.715 176.117 -0.067 0.000 1.100 152 I CA 1.232 62.506 61.300 -0.043 0.000 1.374 152 I CB -0.419 37.460 38.000 -0.200 0.000 1.057 152 I HN 0.278 nan 8.210 nan 0.000 0.413 153 E N 0.585 120.756 120.200 -0.048 0.000 2.077 153 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 153 E C 2.484 179.054 176.600 -0.049 0.000 0.989 153 E CA 1.056 57.416 56.400 -0.066 0.000 0.800 153 E CB -0.447 29.220 29.700 -0.056 0.000 0.746 153 E HN 0.292 nan 8.360 nan 0.000 0.452 154 V N 1.246 121.173 119.914 0.023 0.000 2.332 154 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 154 V C 2.590 178.823 176.094 0.232 0.000 1.055 154 V CA 2.026 64.390 62.300 0.107 0.000 1.038 154 V CB -0.532 31.415 31.823 0.207 0.000 0.651 154 V HN 0.267 nan 8.190 nan 0.000 0.450 155 S N -0.775 115.070 115.700 0.241 0.000 2.402 155 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 155 S C 2.003 176.742 174.600 0.231 0.000 1.021 155 S CA 1.444 59.849 58.200 0.342 0.000 0.974 155 S CB -0.200 63.155 63.200 0.258 0.000 0.800 155 S HN 0.634 nan 8.310 nan 0.000 0.484 156 K N 0.170 120.625 120.400 0.091 0.000 2.217 156 K HA 0.093 4.412 4.320 -0.002 0.000 0.202 156 K C 1.837 178.399 176.600 -0.064 0.000 1.051 156 K CA 1.223 57.523 56.287 0.023 0.000 0.952 156 K CB -0.141 32.326 32.500 -0.055 0.000 0.736 156 K HN 0.461 nan 8.250 nan 0.000 0.453 157 I N -0.849 119.624 120.570 -0.161 0.000 2.270 157 I HA -0.190 3.979 4.170 -0.002 0.000 0.239 157 I C 1.467 177.298 176.117 -0.477 0.000 1.080 157 I CA 1.128 62.181 61.300 -0.412 0.000 1.383 157 I CB -0.002 37.578 38.000 -0.699 0.000 1.097 157 I HN 0.044 nan 8.210 nan 0.000 0.420 158 Y N -1.106 119.102 120.300 -0.155 0.000 2.497 158 Y HA 0.193 4.742 4.550 -0.002 0.000 0.265 158 Y C 0.492 176.067 175.900 -0.541 0.000 1.111 158 Y CA -0.011 57.861 58.100 -0.380 0.000 1.288 158 Y CB 0.261 38.391 38.460 -0.550 0.000 1.082 158 Y HN -0.026 nan 8.280 nan 0.000 0.536 159 F N -0.351 119.665 119.950 0.110 0.000 2.623 159 F HA 0.344 4.870 4.527 -0.002 0.000 0.361 159 F C 1.083 176.920 175.800 0.061 0.000 1.469 159 F CA -1.091 56.963 58.000 0.089 0.000 1.126 159 F CB 0.310 39.370 39.000 0.100 0.000 1.221 159 F HN -0.212 nan 8.300 nan 0.000 0.536 160 K N -0.217 120.266 120.400 0.138 0.000 2.152 160 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 160 K C 1.314 177.972 176.600 0.096 0.000 1.048 160 K CA 1.011 57.354 56.287 0.092 0.000 0.933 160 K CB 0.017 32.536 32.500 0.032 0.000 0.721 160 K HN 0.240 nan 8.250 nan 0.000 0.447 161 N N 0.542 119.310 118.700 0.113 0.000 2.550 161 N HA -0.028 4.710 4.740 -0.002 0.000 0.186 161 N C 1.344 176.913 175.510 0.099 0.000 1.110 161 N CA 0.852 53.961 53.050 0.098 0.000 0.912 161 N CB 0.170 38.723 38.487 0.109 0.000 0.968 161 N HN 0.269 nan 8.380 nan 0.000 0.448 162 I N -1.082 119.561 120.570 0.122 0.000 3.565 162 I HA -0.036 4.133 4.170 -0.002 0.000 0.287 162 I C 1.439 177.561 176.117 0.008 0.000 1.193 162 I CA 0.316 61.653 61.300 0.061 0.000 1.402 162 I CB 0.095 38.149 38.000 0.090 0.000 1.284 162 I HN -0.030 nan 8.210 nan 0.000 0.454 163 S N 0.662 116.421 115.700 0.098 0.000 2.631 163 S HA -0.065 4.404 4.470 -0.002 0.000 0.217 163 S C 1.944 176.617 174.600 0.121 0.000 0.958 163 S CA 0.197 58.487 58.200 0.149 0.000 0.920 163 S CB -1.172 62.211 63.200 0.305 0.000 0.776 163 S HN 0.617 nan 8.310 nan 0.000 0.517 164 C N 0.247 119.574 119.300 0.045 0.000 2.432 164 C HA 0.258 4.717 4.460 -0.002 0.000 0.282 164 C C 2.663 177.652 174.990 -0.001 0.000 1.388 164 C CA 0.154 59.193 59.018 0.034 0.000 1.777 164 C CB -1.814 25.936 27.740 0.018 0.000 1.882 164 C HN 0.545 nan 8.230 nan 0.000 0.520 165 G N -0.786 107.961 108.800 -0.088 0.000 2.443 165 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.219 165 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.219 165 G C 1.179 176.011 174.900 -0.113 0.000 1.131 165 G CA 0.700 45.724 45.100 -0.128 0.000 0.775 165 G HN 0.588 nan 8.290 nan 0.000 0.547 166 Y N 1.255 121.545 120.300 -0.017 0.000 2.283 166 Y HA -0.122 4.427 4.550 -0.002 0.000 0.285 166 Y C 2.670 178.560 175.900 -0.018 0.000 1.176 166 Y CA 1.205 59.294 58.100 -0.019 0.000 1.229 166 Y CB -0.003 38.445 38.460 -0.020 0.000 0.975 166 Y HN 0.176 nan 8.280 nan 0.000 0.537 167 E N -0.041 120.231 120.200 0.121 0.000 2.204 167 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 167 E C 0.433 177.055 176.600 0.037 0.000 0.989 167 E CA 0.478 56.916 56.400 0.063 0.000 0.824 167 E CB -0.505 29.218 29.700 0.038 0.000 0.756 167 E HN 0.424 nan 8.360 nan 0.000 0.477 168 D N 0.957 121.371 120.400 0.024 0.000 2.458 168 D HA -0.046 4.593 4.640 -0.002 0.000 0.243 168 D C 0.655 176.970 176.300 0.025 0.000 1.146 168 D CA 0.192 54.201 54.000 0.014 0.000 0.877 168 D CB 0.774 41.574 40.800 -0.000 0.000 1.176 168 D HN -0.091 nan 8.370 nan 0.000 0.461 169 K N 2.429 122.842 120.400 0.022 0.000 2.283 169 K HA -0.077 4.242 4.320 -0.002 0.000 0.202 169 K C 1.767 178.385 176.600 0.031 0.000 1.048 169 K CA 0.701 57.003 56.287 0.024 0.000 0.948 169 K CB 0.264 32.776 32.500 0.019 0.000 0.742 169 K HN 0.317 nan 8.250 nan 0.000 0.458 170 R N 0.266 120.786 120.500 0.034 0.000 2.316 170 R HA 0.024 4.363 4.340 -0.002 0.000 0.202 170 R C -0.094 176.239 176.300 0.055 0.000 1.029 170 R CA 0.219 56.346 56.100 0.045 0.000 1.018 170 R CB 0.212 30.540 30.300 0.047 0.000 0.888 170 R HN -0.081 nan 8.270 nan 0.000 0.471 171 V N 1.987 121.929 119.914 0.046 0.000 2.383 171 V HA 0.126 4.245 4.120 -0.002 0.000 0.275 171 V C -0.497 175.632 176.094 0.057 0.000 1.036 171 V CA -0.558 61.774 62.300 0.053 0.000 0.889 171 V CB 1.323 33.169 31.823 0.039 0.000 0.985 171 V HN 0.232 nan 8.190 nan 0.000 0.459 172 N N 3.329 122.072 118.700 0.072 0.000 2.443 172 N HA 0.557 5.295 4.740 -0.002 0.000 0.269 172 N C -0.965 174.496 175.510 -0.082 0.000 0.985 172 N CA -0.450 52.593 53.050 -0.013 0.000 0.921 172 N CB 2.222 40.750 38.487 0.068 0.000 1.195 172 N HN 0.425 nan 8.380 nan 0.000 0.492 173 V N 2.946 122.723 119.914 -0.227 0.000 2.427 173 V HA 0.483 4.602 4.120 -0.002 0.000 0.286 173 V C -0.735 175.096 176.094 -0.439 0.000 1.034 173 V CA -0.419 61.782 62.300 -0.164 0.000 0.893 173 V CB 0.222 32.012 31.823 -0.056 0.000 0.982 173 V HN 0.516 nan 8.190 nan 0.000 0.452 174 F N 4.567 124.513 119.950 -0.006 0.000 2.518 174 F HA 0.563 5.089 4.527 -0.002 0.000 0.323 174 F C -0.124 175.661 175.800 -0.025 0.000 1.129 174 F CA -0.839 57.166 58.000 0.010 0.000 0.920 174 F CB 1.700 40.706 39.000 0.010 0.000 1.160 174 F HN 0.190 nan 8.300 nan 0.000 0.440 175 I N 3.324 123.986 120.570 0.152 0.000 2.287 175 I HA 0.378 4.547 4.170 -0.002 0.000 0.290 175 I C -0.229 175.962 176.117 0.123 0.000 1.069 175 I CA -0.147 61.211 61.300 0.097 0.000 1.237 175 I CB 0.270 38.316 38.000 0.077 0.000 1.418 175 I HN 0.761 nan 8.210 nan 0.000 0.481 176 E N 3.491 123.736 120.200 0.075 0.000 2.389 176 E HA 0.079 4.428 4.350 -0.002 0.000 0.281 176 E C -1.607 174.996 176.600 0.006 0.000 1.072 176 E CA -0.687 55.765 56.400 0.087 0.000 0.845 176 E CB 1.830 31.644 29.700 0.190 0.000 1.239 176 E HN 0.450 nan 8.360 nan 0.000 0.434 177 D N 1.902 122.305 120.400 0.005 0.000 2.401 177 D HA 0.149 4.788 4.640 -0.002 0.000 0.254 177 D C 0.661 176.978 176.300 0.028 0.000 1.192 177 D CA 0.801 54.777 54.000 -0.041 0.000 0.885 177 D CB 1.423 42.210 40.800 -0.022 0.000 1.147 177 D HN 0.545 nan 8.370 nan 0.000 0.478 178 A N 3.449 126.257 122.820 -0.020 0.000 2.125 178 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 178 A C 2.224 179.959 177.584 0.252 0.000 1.156 178 A CA 1.288 53.387 52.037 0.102 0.000 0.671 178 A CB -0.258 18.765 19.000 0.039 0.000 0.794 178 A HN 0.554 nan 8.150 nan 0.000 0.459 179 S N -0.416 115.337 115.700 0.087 0.000 2.368 179 S HA -0.128 4.340 4.470 -0.002 0.000 0.224 179 S C 2.039 176.744 174.600 0.175 0.000 1.029 179 S CA 1.504 59.802 58.200 0.164 0.000 0.988 179 S CB -0.153 63.062 63.200 0.025 0.000 0.838 179 S HN 0.628 nan 8.310 nan 0.000 0.462 180 K N 0.107 120.588 120.400 0.136 0.000 2.137 180 K HA 0.037 4.355 4.320 -0.002 0.000 0.202 180 K C 1.799 178.477 176.600 0.130 0.000 1.052 180 K CA 0.607 56.962 56.287 0.114 0.000 0.961 180 K CB -0.759 31.799 32.500 0.096 0.000 0.741 180 K HN 0.485 nan 8.250 nan 0.000 0.452 181 F N 2.276 122.241 119.950 0.025 0.000 2.126 181 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 181 F C 1.761 177.554 175.800 -0.012 0.000 1.096 181 F CA 1.304 59.295 58.000 -0.015 0.000 1.255 181 F CB -0.078 38.900 39.000 -0.037 0.000 0.997 181 F HN -0.138 nan 8.300 nan 0.000 0.479 182 L N -0.128 121.198 121.223 0.173 0.000 2.599 182 L HA -0.018 4.320 4.340 -0.002 0.000 0.230 182 L C 1.945 178.800 176.870 -0.024 0.000 1.141 182 L CA 0.328 55.201 54.840 0.055 0.000 0.877 182 L CB -0.552 41.593 42.059 0.144 0.000 1.009 182 L HN 0.197 nan 8.230 nan 0.000 0.447 183 E N 0.695 120.886 120.200 -0.016 0.000 2.070 183 E HA -0.180 4.169 4.350 -0.002 0.000 0.197 183 E C 0.782 177.342 176.600 -0.066 0.000 1.004 183 E CA 1.104 57.491 56.400 -0.023 0.000 0.805 183 E CB 0.108 29.804 29.700 -0.008 0.000 0.744 183 E HN 0.441 nan 8.360 nan 0.000 0.451 184 N N 0.292 118.920 118.700 -0.119 0.000 2.458 184 N HA 0.106 4.845 4.740 -0.002 0.000 0.274 184 N C -1.243 174.164 175.510 -0.172 0.000 1.242 184 N CA 0.090 53.064 53.050 -0.127 0.000 0.904 184 N CB 1.565 39.982 38.487 -0.116 0.000 1.206 184 N HN -0.113 nan 8.380 nan 0.000 0.510 185 V N 0.830 120.639 119.914 -0.174 0.000 2.417 185 V HA 0.477 4.595 4.120 -0.002 0.000 0.291 185 V C 0.104 176.128 176.094 -0.117 0.000 1.024 185 V CA -0.258 61.935 62.300 -0.179 0.000 0.861 185 V CB 1.866 33.573 31.823 -0.193 0.000 0.985 185 V HN 0.045 nan 8.190 nan 0.000 0.436 186 T N 3.253 117.729 114.554 -0.129 0.000 2.912 186 T HA 0.387 4.735 4.350 -0.002 0.000 0.299 186 T C 0.163 174.783 174.700 -0.133 0.000 1.052 186 T CA -0.569 61.465 62.100 -0.109 0.000 0.996 186 T CB 1.193 70.008 68.868 -0.089 0.000 1.070 186 T HN 0.714 nan 8.240 nan 0.000 0.465 187 N N 1.238 119.863 118.700 -0.125 0.000 2.705 187 N HA -0.188 4.551 4.740 -0.002 0.000 0.255 187 N C 0.473 175.883 175.510 -0.166 0.000 1.008 187 N CA 1.446 54.417 53.050 -0.133 0.000 0.742 187 N CB -0.984 37.437 38.487 -0.110 0.000 0.906 187 N HN 0.728 nan 8.380 nan 0.000 0.541 188 T N -1.248 113.171 114.554 -0.225 0.000 3.125 188 T HA 0.175 4.524 4.350 -0.002 0.000 0.252 188 T C -0.234 174.200 174.700 -0.444 0.000 0.981 188 T CA 0.287 62.140 62.100 -0.412 0.000 1.069 188 T CB 0.132 68.597 68.868 -0.672 0.000 1.091 188 T HN 0.218 nan 8.240 nan 0.000 0.460 189 Y N 2.378 122.655 120.300 -0.039 0.000 2.361 189 Y HA 0.388 4.937 4.550 -0.002 0.000 0.332 189 Y C 1.105 176.986 175.900 -0.032 0.000 1.101 189 Y CA -1.536 56.550 58.100 -0.023 0.000 1.137 189 Y CB 0.724 39.176 38.460 -0.013 0.000 1.207 189 Y HN 0.054 nan 8.280 nan 0.000 0.463 190 D N 1.068 121.559 120.400 0.152 0.000 2.162 190 D HA 0.011 4.650 4.640 -0.002 0.000 0.203 190 D C -0.289 176.082 176.300 0.117 0.000 0.967 190 D CA 1.303 55.358 54.000 0.092 0.000 0.840 190 D CB 0.514 41.358 40.800 0.075 0.000 0.972 190 D HN 0.157 nan 8.370 nan 0.000 0.482 191 V N 1.343 121.324 119.914 0.113 0.000 2.808 191 V HA 0.359 4.478 4.120 -0.002 0.000 0.308 191 V C -0.503 175.586 176.094 -0.008 0.000 1.099 191 V CA -0.720 61.621 62.300 0.069 0.000 0.920 191 V CB 2.998 34.828 31.823 0.013 0.000 1.014 191 V HN -0.085 nan 8.190 nan 0.000 0.425 192 I N 5.063 125.609 120.570 -0.039 0.000 2.436 192 I HA 0.534 4.703 4.170 -0.002 0.000 0.289 192 I C -0.931 175.121 176.117 -0.108 0.000 1.010 192 I CA -0.471 60.752 61.300 -0.129 0.000 1.098 192 I CB 2.042 39.959 38.000 -0.137 0.000 1.266 192 I HN 0.434 nan 8.210 nan 0.000 0.434 193 I N 6.769 127.262 120.570 -0.129 0.000 2.355 193 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 193 I C -0.378 175.692 176.117 -0.079 0.000 0.999 193 I CA -0.728 60.507 61.300 -0.108 0.000 1.163 193 I CB 1.763 39.685 38.000 -0.131 0.000 1.316 193 I HN 0.196 nan 8.210 nan 0.000 0.454 194 V N 4.933 124.820 119.914 -0.045 0.000 2.288 194 V HA 0.160 4.279 4.120 -0.002 0.000 0.266 194 V C -0.149 175.957 176.094 0.020 0.000 1.048 194 V CA -0.301 61.998 62.300 -0.002 0.000 0.842 194 V CB 0.919 32.764 31.823 0.037 0.000 1.064 194 V HN 0.644 nan 8.190 nan 0.000 0.472 195 D N 3.984 124.406 120.400 0.035 0.000 2.622 195 D HA 0.268 4.907 4.640 -0.002 0.000 0.262 195 D C 0.444 176.812 176.300 0.114 0.000 1.189 195 D CA -0.099 53.976 54.000 0.125 0.000 0.985 195 D CB 0.578 41.458 40.800 0.132 0.000 0.994 195 D HN 0.571 nan 8.370 nan 0.000 0.513 196 S N 0.409 116.168 115.700 0.099 0.000 2.690 196 S HA 0.727 5.195 4.470 -0.002 0.000 0.291 196 S C 0.572 175.240 174.600 0.113 0.000 1.138 196 S CA -0.751 57.500 58.200 0.084 0.000 1.013 196 S CB 1.262 64.500 63.200 0.063 0.000 1.053 196 S HN 0.306 nan 8.310 nan 0.000 0.539 197 S N 0.533 116.296 115.700 0.104 0.000 2.632 197 S HA 0.343 4.811 4.470 -0.002 0.000 0.267 197 S C -0.282 174.402 174.600 0.140 0.000 1.193 197 S CA -0.801 57.446 58.200 0.078 0.000 1.003 197 S CB -0.286 62.951 63.200 0.062 0.000 1.073 197 S HN 0.753 nan 8.310 nan 0.000 0.553 198 D N 1.777 122.206 120.400 0.049 0.000 2.361 198 D HA 0.190 4.828 4.640 -0.002 0.000 0.239 198 D C -1.633 174.556 176.300 -0.185 0.000 1.200 198 D CA -1.329 52.625 54.000 -0.077 0.000 0.915 198 D CB 0.153 40.930 40.800 -0.039 0.000 1.170 198 D HN 0.261 nan 8.370 nan 0.000 0.444 199 P HA 0.004 nan 4.420 nan 0.000 0.228 199 P C 0.097 177.289 177.300 -0.180 0.000 1.151 199 P CA 0.875 63.662 63.100 -0.521 0.000 0.770 199 P CB 0.235 31.493 31.700 -0.737 0.000 0.786 200 I N -0.600 119.886 120.570 -0.140 0.000 2.336 200 I HA 0.503 4.672 4.170 -0.002 0.000 0.292 200 I C 1.036 177.139 176.117 -0.023 0.000 0.991 200 I CA -0.073 61.183 61.300 -0.074 0.000 1.227 200 I CB 1.011 38.955 38.000 -0.094 0.000 1.366 200 I HN 0.081 nan 8.210 nan 0.000 0.466 201 G N 7.403 116.207 108.800 0.007 0.000 2.396 201 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.254 201 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.254 201 G C -2.486 172.441 174.900 0.045 0.000 1.248 201 G CA -0.553 44.570 45.100 0.038 0.000 1.033 201 G HN 0.406 nan 8.290 nan 0.000 0.502 202 P HA 0.124 nan 4.420 nan 0.000 0.230 202 P C 1.447 178.739 177.300 -0.014 0.000 1.158 202 P CA 1.850 64.954 63.100 0.007 0.000 0.769 202 P CB -0.070 31.586 31.700 -0.074 0.000 0.807 203 A N 0.854 123.693 122.820 0.032 0.000 2.238 203 A HA -0.074 4.245 4.320 -0.002 0.000 0.208 203 A C 2.154 179.856 177.584 0.198 0.000 1.177 203 A CA 0.399 52.491 52.037 0.092 0.000 0.804 203 A CB -0.941 18.176 19.000 0.194 0.000 0.823 203 A HN 0.346 nan 8.150 nan 0.000 0.482 204 E N 0.400 120.672 120.200 0.120 0.000 2.160 204 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 204 E C 1.443 178.122 176.600 0.133 0.000 0.991 204 E CA 1.689 58.168 56.400 0.132 0.000 0.810 204 E CB -1.014 28.721 29.700 0.060 0.000 0.742 204 E HN 0.548 nan 8.360 nan 0.000 0.466 205 T N -1.204 113.374 114.554 0.040 0.000 3.215 205 T HA 0.133 4.481 4.350 -0.002 0.000 0.254 205 T C 1.539 176.149 174.700 -0.149 0.000 1.149 205 T CA 0.173 62.261 62.100 -0.019 0.000 1.042 205 T CB -0.130 68.709 68.868 -0.048 0.000 0.966 205 T HN 0.202 nan 8.240 nan 0.000 0.534 206 L N -1.561 119.568 121.223 -0.157 0.000 2.672 206 L HA 0.452 4.791 4.340 -0.002 0.000 0.236 206 L C 0.225 177.067 176.870 -0.047 0.000 1.092 206 L CA -0.089 54.456 54.840 -0.493 0.000 0.887 206 L CB 0.191 41.851 42.059 -0.664 0.000 1.168 206 L HN 0.189 nan 8.230 nan 0.000 0.502 207 F N 2.430 122.470 119.950 0.151 0.000 2.611 207 F HA 0.233 4.759 4.527 -0.002 0.000 0.321 207 F C 0.258 176.215 175.800 0.262 0.000 1.208 207 F CA -0.781 57.374 58.000 0.258 0.000 1.249 207 F CB -0.153 38.942 39.000 0.158 0.000 1.514 207 F HN 0.215 nan 8.300 nan 0.000 0.561 208 N N -1.993 116.891 118.700 0.306 0.000 3.046 208 N HA 0.147 4.886 4.740 -0.002 0.000 0.243 208 N C 0.224 175.514 175.510 -0.366 0.000 1.452 208 N CA -0.852 52.117 53.050 -0.136 0.000 0.882 208 N CB 0.753 39.229 38.487 -0.019 0.000 1.425 208 N HN -0.097 nan 8.380 nan 0.000 0.517 209 Q N 0.529 119.825 119.800 -0.840 0.000 2.124 209 Q HA -0.115 4.223 4.340 -0.002 0.000 0.202 209 Q C 1.294 177.258 176.000 -0.061 0.000 0.977 209 Q CA 2.387 57.891 55.803 -0.497 0.000 0.850 209 Q CB -0.486 28.009 28.738 -0.405 0.000 0.901 209 Q HN 0.759 nan 8.270 nan 0.000 0.429 210 N N -0.948 117.735 118.700 -0.027 0.000 2.069 210 N HA -0.201 4.537 4.740 -0.002 0.000 0.191 210 N C 1.404 176.996 175.510 0.137 0.000 1.031 210 N CA 1.614 54.696 53.050 0.054 0.000 0.852 210 N CB -0.553 37.968 38.487 0.055 0.000 1.018 210 N HN 0.333 nan 8.380 nan 0.000 0.423 211 F N -0.047 119.932 119.950 0.048 0.000 2.171 211 F HA -0.096 4.430 4.527 -0.002 0.000 0.300 211 F C 1.436 177.215 175.800 -0.036 0.000 1.090 211 F CA 1.214 59.223 58.000 0.015 0.000 1.293 211 F CB -0.601 38.403 39.000 0.007 0.000 1.013 211 F HN 0.125 nan 8.300 nan 0.000 0.486 212 Y N 0.659 120.956 120.300 -0.005 0.000 2.293 212 Y HA -0.147 4.402 4.550 -0.002 0.000 0.291 212 Y C 2.386 178.282 175.900 -0.007 0.000 1.137 212 Y CA 1.644 59.746 58.100 0.004 0.000 1.202 212 Y CB -0.761 37.800 38.460 0.169 0.000 0.990 212 Y HN 0.172 nan 8.280 nan 0.000 0.537 213 E N 0.089 120.325 120.200 0.059 0.000 2.077 213 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 213 E C 2.005 178.590 176.600 -0.025 0.000 0.989 213 E CA 1.311 57.711 56.400 -0.000 0.000 0.800 213 E CB -0.097 29.597 29.700 -0.011 0.000 0.746 213 E HN 0.462 nan 8.360 nan 0.000 0.452 214 K N 0.555 120.899 120.400 -0.094 0.000 2.026 214 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 214 K C 2.191 178.676 176.600 -0.193 0.000 1.048 214 K CA 1.119 57.327 56.287 -0.131 0.000 0.929 214 K CB -0.175 32.245 32.500 -0.133 0.000 0.713 214 K HN 0.082 nan 8.250 nan 0.000 0.439 215 I N 0.157 120.498 120.570 -0.382 0.000 2.118 215 I HA -0.348 3.821 4.170 -0.002 0.000 0.241 215 I C 2.369 178.451 176.117 -0.059 0.000 1.070 215 I CA 1.485 62.605 61.300 -0.301 0.000 1.327 215 I CB -0.331 37.373 38.000 -0.494 0.000 1.034 215 I HN 0.163 nan 8.210 nan 0.000 0.405 216 Y N 1.570 121.782 120.300 -0.147 0.000 2.128 216 Y HA -0.344 4.205 4.550 -0.002 0.000 0.284 216 Y C 2.488 178.280 175.900 -0.179 0.000 1.154 216 Y CA 2.143 60.088 58.100 -0.259 0.000 1.149 216 Y CB -0.408 37.776 38.460 -0.460 0.000 0.976 216 Y HN 0.202 nan 8.280 nan 0.000 0.505 217 N N -0.108 118.598 118.700 0.010 0.000 2.188 217 N HA -0.168 4.571 4.740 -0.002 0.000 0.184 217 N C 1.813 177.270 175.510 -0.088 0.000 1.018 217 N CA 1.044 54.074 53.050 -0.034 0.000 0.858 217 N CB -0.158 38.326 38.487 -0.005 0.000 0.989 217 N HN 0.475 nan 8.380 nan 0.000 0.426 218 A N 1.239 124.022 122.820 -0.062 0.000 2.016 218 A HA 0.124 4.443 4.320 -0.002 0.000 0.217 218 A C 1.296 178.888 177.584 0.013 0.000 1.162 218 A CA 0.108 52.142 52.037 -0.004 0.000 0.662 218 A CB -0.230 18.819 19.000 0.082 0.000 0.812 218 A HN 0.230 nan 8.150 nan 0.000 0.450 219 L N -0.020 121.176 121.223 -0.045 0.000 2.473 219 L HA 0.135 4.474 4.340 -0.002 0.000 0.268 219 L C 0.640 177.426 176.870 -0.141 0.000 1.215 219 L CA -0.336 54.467 54.840 -0.062 0.000 0.823 219 L CB 0.487 42.483 42.059 -0.105 0.000 1.099 219 L HN 0.190 nan 8.230 nan 0.000 0.483 220 K N 2.189 122.522 120.400 -0.112 0.000 2.120 220 K HA 0.156 4.475 4.320 -0.002 0.000 0.245 220 K C -1.660 174.835 176.600 -0.175 0.000 1.024 220 K CA -0.991 55.220 56.287 -0.126 0.000 0.906 220 K CB 0.722 33.171 32.500 -0.084 0.000 1.051 220 K HN 0.148 nan 8.250 nan 0.000 0.491 221 P HA -0.110 nan 4.420 nan 0.000 0.216 221 P C -0.345 176.850 177.300 -0.174 0.000 1.150 221 P CA 1.366 64.370 63.100 -0.160 0.000 0.837 221 P CB 0.234 31.872 31.700 -0.103 0.000 0.786 222 N N -0.989 117.612 118.700 -0.165 0.000 2.380 222 N HA 0.176 4.915 4.740 -0.002 0.000 0.255 222 N C 0.688 175.972 175.510 -0.376 0.000 1.158 222 N CA 0.039 52.956 53.050 -0.222 0.000 0.878 222 N CB -0.104 38.303 38.487 -0.134 0.000 1.138 222 N HN 0.028 nan 8.380 nan 0.000 0.509 223 G N -0.423 108.190 108.800 -0.312 0.000 2.599 223 G HA2 0.368 4.327 3.960 -0.002 0.000 0.264 223 G HA3 0.368 4.327 3.960 -0.002 0.000 0.264 223 G C -0.999 173.647 174.900 -0.423 0.000 1.200 223 G CA -0.028 44.907 45.100 -0.275 0.000 0.896 223 G HN 0.116 nan 8.290 nan 0.000 0.536 224 Y N -1.625 118.695 120.300 0.032 0.000 2.477 224 Y HA 0.531 5.080 4.550 -0.002 0.000 0.347 224 Y C 0.105 175.982 175.900 -0.039 0.000 0.981 224 Y CA -0.945 57.154 58.100 -0.001 0.000 1.033 224 Y CB 2.226 40.673 38.460 -0.022 0.000 1.245 224 Y HN 0.650 nan 8.280 nan 0.000 0.455 225 C N 3.973 123.297 119.300 0.040 0.000 2.563 225 C HA 0.941 5.400 4.460 -0.002 0.000 0.314 225 C C -0.995 173.961 174.990 -0.058 0.000 1.199 225 C CA -0.527 58.467 59.018 -0.041 0.000 1.564 225 C CB 0.038 27.725 27.740 -0.088 0.000 2.173 225 C HN 0.779 nan 8.230 nan 0.000 0.485 226 V N 2.951 122.837 119.914 -0.047 0.000 2.789 226 V HA 1.027 5.146 4.120 -0.002 0.000 0.311 226 V C -0.331 175.746 176.094 -0.029 0.000 1.073 226 V CA -0.190 62.084 62.300 -0.044 0.000 0.921 226 V CB 1.299 33.077 31.823 -0.074 0.000 1.009 226 V HN 1.614 nan 8.190 nan 0.000 0.426 227 A N 2.875 125.699 122.820 0.006 0.000 2.486 227 A HA 0.675 4.993 4.320 -0.002 0.000 0.300 227 A C -0.449 177.164 177.584 0.050 0.000 1.048 227 A CA -0.725 51.338 52.037 0.043 0.000 0.696 227 A CB 1.900 20.981 19.000 0.135 0.000 1.278 227 A HN 1.113 nan 8.150 nan 0.000 0.405 228 Q N 0.721 120.575 119.800 0.091 0.000 2.262 228 Q HA 0.023 4.362 4.340 -0.002 0.000 0.298 228 Q C -0.498 175.610 176.000 0.180 0.000 1.083 228 Q CA 0.752 56.650 55.803 0.158 0.000 0.962 228 Q CB 0.614 29.481 28.738 0.215 0.000 1.104 228 Q HN 0.862 nan 8.270 nan 0.000 0.376 229 C N 7.067 126.466 119.300 0.166 0.000 3.246 229 C HA 0.248 4.707 4.460 -0.002 0.000 0.204 229 C C -0.761 174.409 174.990 0.300 0.000 1.879 229 C CA -0.338 58.842 59.018 0.269 0.000 1.318 229 C CB -1.179 26.731 27.740 0.284 0.000 2.288 229 C HN 0.991 nan 8.230 nan 0.000 0.530 230 E N 0.557 120.884 120.200 0.212 0.000 8.077 230 E HA -0.197 4.152 4.350 -0.002 0.000 0.162 230 E C -0.287 176.497 176.600 0.307 0.000 1.458 230 E CA 1.006 57.534 56.400 0.213 0.000 2.527 230 E CB -1.108 28.677 29.700 0.141 0.000 1.500 230 E HN 0.603 nan 8.360 nan 0.000 0.455 231 S N 0.187 116.162 115.700 0.458 0.000 2.433 231 S HA 0.386 4.855 4.470 -0.002 0.000 0.310 231 S C 1.299 176.033 174.600 0.224 0.000 1.097 231 S CA -0.080 58.298 58.200 0.297 0.000 1.103 231 S CB 0.329 63.648 63.200 0.199 0.000 0.992 231 S HN 0.485 nan 8.310 nan 0.000 0.469 232 L N 3.584 124.904 121.223 0.161 0.000 2.349 232 L HA 0.207 4.546 4.340 -0.002 0.000 0.220 232 L C 1.337 178.229 176.870 0.036 0.000 1.130 232 L CA 1.257 56.093 54.840 -0.008 0.000 0.791 232 L CB -0.768 41.178 42.059 -0.188 0.000 0.918 232 L HN 0.706 nan 8.230 nan 0.000 0.444 233 W N 0.208 121.586 121.300 0.130 0.000 2.863 233 W HA 0.287 4.946 4.660 -0.003 0.000 0.258 233 W C 1.929 178.432 176.519 -0.027 0.000 1.298 233 W CA 0.595 57.995 57.345 0.092 0.000 1.451 233 W CB 0.283 29.761 29.460 0.030 0.000 1.107 233 W HN 0.330 nan 8.180 nan 0.000 0.641 234 I N -5.649 114.968 120.570 0.078 0.000 5.046 234 I HA 0.242 4.411 4.170 -0.002 0.000 0.341 234 I C 0.335 176.389 176.117 -0.106 0.000 1.257 234 I CA -0.053 61.197 61.300 -0.083 0.000 1.421 234 I CB -0.006 37.864 38.000 -0.217 0.000 1.495 234 I HN -0.180 nan 8.210 nan 0.000 0.518 235 H N 1.285 120.435 119.070 0.133 0.000 2.524 235 H HA 0.407 4.962 4.556 -0.002 0.000 0.297 235 H C 1.371 176.724 175.328 0.042 0.000 1.115 235 H CA -0.352 55.750 56.048 0.091 0.000 1.027 235 H CB 0.847 30.672 29.762 0.105 0.000 1.591 235 H HN 0.047 nan 8.280 nan 0.000 0.543 236 V N 0.058 120.039 119.914 0.112 0.000 2.490 236 V HA -0.198 3.921 4.120 -0.002 0.000 0.250 236 V C 2.554 178.657 176.094 0.015 0.000 1.061 236 V CA 2.040 64.361 62.300 0.036 0.000 1.064 236 V CB -0.586 31.265 31.823 0.046 0.000 0.670 236 V HN 0.767 nan 8.190 nan 0.000 0.461 237 G N -0.116 108.709 108.800 0.042 0.000 2.446 237 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 237 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 237 G C 1.699 176.596 174.900 -0.004 0.000 1.168 237 G CA 1.673 46.783 45.100 0.016 0.000 0.771 237 G HN 0.472 nan 8.290 nan 0.000 0.551 238 T N 1.295 115.865 114.554 0.027 0.000 2.737 238 T HA -0.025 4.323 4.350 -0.002 0.000 0.265 238 T C 2.412 177.112 174.700 -0.000 0.000 1.038 238 T CA 0.974 63.082 62.100 0.012 0.000 1.144 238 T CB -0.187 68.688 68.868 0.012 0.000 0.866 238 T HN 0.248 nan 8.240 nan 0.000 0.434 239 I N 0.968 121.543 120.570 0.008 0.000 2.113 239 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 239 I C 2.530 178.574 176.117 -0.121 0.000 1.064 239 I CA 1.626 62.890 61.300 -0.059 0.000 1.320 239 I CB -0.333 37.549 38.000 -0.198 0.000 1.028 239 I HN 0.205 nan 8.210 nan 0.000 0.406 240 K N 0.336 120.661 120.400 -0.125 0.000 2.097 240 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 240 K C 1.909 178.386 176.600 -0.205 0.000 1.049 240 K CA 1.328 57.531 56.287 -0.140 0.000 0.933 240 K CB -0.193 32.246 32.500 -0.101 0.000 0.717 240 K HN 0.298 nan 8.250 nan 0.000 0.442 241 N N 0.361 118.911 118.700 -0.250 0.000 2.106 241 N HA -0.100 4.639 4.740 -0.002 0.000 0.188 241 N C 1.662 176.660 175.510 -0.853 0.000 1.029 241 N CA 1.234 53.984 53.050 -0.500 0.000 0.848 241 N CB -0.065 38.202 38.487 -0.367 0.000 1.007 241 N HN 0.100 nan 8.380 nan 0.000 0.423 242 M N 0.643 119.954 119.600 -0.482 0.000 2.099 242 M HA 0.049 4.528 4.480 -0.002 0.000 0.262 242 M C 2.183 178.307 176.300 -0.293 0.000 1.067 242 M CA 0.816 55.885 55.300 -0.385 0.000 1.124 242 M CB -0.971 31.579 32.600 -0.085 0.000 1.353 242 M HN 0.080 nan 8.290 nan 0.000 0.410 243 I N -0.112 120.353 120.570 -0.175 0.000 2.335 243 I HA -0.226 3.942 4.170 -0.002 0.000 0.251 243 I C 2.484 178.545 176.117 -0.092 0.000 1.129 243 I CA 1.359 62.606 61.300 -0.087 0.000 1.402 243 I CB -1.046 36.917 38.000 -0.061 0.000 1.069 243 I HN 0.334 nan 8.210 nan 0.000 0.424 244 G N 0.371 109.060 108.800 -0.186 0.000 2.404 244 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 244 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 244 G C 1.404 176.305 174.900 0.002 0.000 1.174 244 G CA 0.482 45.510 45.100 -0.121 0.000 0.780 244 G HN 0.216 nan 8.290 nan 0.000 0.537 245 Y N 1.377 121.647 120.300 -0.050 0.000 2.165 245 Y HA -0.018 4.531 4.550 -0.002 0.000 0.286 245 Y C 3.079 178.983 175.900 0.005 0.000 1.155 245 Y CA 0.301 58.370 58.100 -0.051 0.000 1.164 245 Y CB -1.090 37.275 38.460 -0.158 0.000 0.978 245 Y HN 0.280 nan 8.280 nan 0.000 0.513 246 A N -0.088 122.821 122.820 0.149 0.000 1.970 246 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 246 A C 2.177 179.945 177.584 0.307 0.000 1.170 246 A CA 0.989 53.211 52.037 0.309 0.000 0.645 246 A CB -0.410 18.718 19.000 0.213 0.000 0.816 246 A HN 0.377 nan 8.150 nan 0.000 0.447 247 K N 0.184 120.683 120.400 0.164 0.000 2.209 247 K HA -0.075 4.244 4.320 -0.002 0.000 0.204 247 K C 1.483 178.133 176.600 0.083 0.000 1.048 247 K CA 1.009 57.371 56.287 0.125 0.000 0.940 247 K CB -0.027 32.514 32.500 0.069 0.000 0.729 247 K HN 0.245 nan 8.250 nan 0.000 0.451 248 K N 0.556 120.996 120.400 0.067 0.000 2.360 248 K HA -0.083 4.236 4.320 -0.002 0.000 0.201 248 K C 1.754 178.300 176.600 -0.091 0.000 1.046 248 K CA 1.057 57.347 56.287 0.006 0.000 0.945 248 K CB 0.099 32.612 32.500 0.022 0.000 0.750 248 K HN 0.239 nan 8.250 nan 0.000 0.464 249 L N -1.817 119.337 121.223 -0.116 0.000 2.586 249 L HA 0.215 4.554 4.340 -0.002 0.000 0.204 249 L C 0.315 176.911 176.870 -0.457 0.000 1.053 249 L CA -0.102 54.442 54.840 -0.494 0.000 0.856 249 L CB 0.180 41.861 42.059 -0.629 0.000 1.192 249 L HN -0.131 nan 8.230 nan 0.000 0.484 250 F N 0.587 120.550 119.950 0.022 0.000 2.399 250 F HA 0.245 4.771 4.527 -0.002 0.000 0.334 250 F C 1.389 177.255 175.800 0.109 0.000 1.097 250 F CA -0.229 57.883 58.000 0.187 0.000 1.076 250 F CB 1.326 40.454 39.000 0.213 0.000 1.162 250 F HN -0.204 nan 8.300 nan 0.000 0.495 251 K N 0.747 121.326 120.400 0.298 0.000 2.057 251 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 251 K C 0.222 176.923 176.600 0.167 0.000 1.049 251 K CA 1.339 57.732 56.287 0.178 0.000 0.931 251 K CB 0.232 32.814 32.500 0.138 0.000 0.714 251 K HN 0.253 nan 8.250 nan 0.000 0.440 252 K N 0.914 121.434 120.400 0.201 0.000 2.376 252 K HA 0.306 4.624 4.320 -0.002 0.000 0.257 252 K C -1.538 175.143 176.600 0.134 0.000 0.939 252 K CA -0.609 55.762 56.287 0.141 0.000 0.809 252 K CB 2.145 34.714 32.500 0.114 0.000 1.121 252 K HN -0.196 nan 8.250 nan 0.000 0.425 253 V N 3.388 123.367 119.914 0.109 0.000 2.482 253 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 253 V C -0.455 175.706 176.094 0.111 0.000 1.026 253 V CA -0.796 61.559 62.300 0.092 0.000 0.856 253 V CB 1.868 33.752 31.823 0.102 0.000 1.001 253 V HN 0.686 nan 8.190 nan 0.000 0.424 254 E N 2.697 122.989 120.200 0.153 0.000 2.392 254 E HA 0.648 4.997 4.350 -0.002 0.000 0.269 254 E C -1.878 174.919 176.600 0.328 0.000 0.924 254 E CA -0.852 55.697 56.400 0.248 0.000 0.784 254 E CB 3.159 33.014 29.700 0.259 0.000 1.292 254 E HN 0.632 nan 8.360 nan 0.000 0.447 255 Y N 0.323 120.737 120.300 0.190 0.000 2.442 255 Y HA 0.680 5.229 4.550 -0.002 0.000 0.344 255 Y C -1.510 174.314 175.900 -0.126 0.000 0.976 255 Y CA -0.621 57.495 58.100 0.027 0.000 1.040 255 Y CB 1.642 40.090 38.460 -0.019 0.000 1.228 255 Y HN 0.617 nan 8.280 nan 0.000 0.451 256 A N 4.456 126.833 122.820 -0.738 0.000 2.454 256 A HA 0.644 4.963 4.320 -0.002 0.000 0.302 256 A C -1.803 175.381 177.584 -0.668 0.000 1.079 256 A CA -0.859 50.642 52.037 -0.892 0.000 0.731 256 A CB 1.617 19.662 19.000 -1.591 0.000 1.299 256 A HN 0.744 nan 8.150 nan 0.000 0.413 257 N N 0.125 118.606 118.700 -0.366 0.000 2.269 257 N HA 0.728 5.467 4.740 -0.002 0.000 0.304 257 N C -1.429 174.019 175.510 -0.104 0.000 1.072 257 N CA -0.361 52.584 53.050 -0.175 0.000 0.802 257 N CB 1.094 39.565 38.487 -0.026 0.000 1.348 257 N HN 0.526 nan 8.380 nan 0.000 0.484 258 I N 0.805 121.338 120.570 -0.061 0.000 2.465 258 I HA 0.311 4.480 4.170 -0.002 0.000 0.291 258 I C -0.044 176.086 176.117 0.020 0.000 1.014 258 I CA -0.973 60.297 61.300 -0.050 0.000 1.093 258 I CB 1.992 39.893 38.000 -0.165 0.000 1.267 258 I HN 0.434 nan 8.210 nan 0.000 0.431 259 S N 7.618 123.385 115.700 0.112 0.000 2.474 259 S HA 0.603 5.072 4.470 -0.002 0.000 0.276 259 S C -0.540 174.062 174.600 0.003 0.000 1.227 259 S CA -0.350 57.912 58.200 0.103 0.000 1.050 259 S CB 0.004 63.312 63.200 0.181 0.000 0.939 259 S HN 0.445 nan 8.310 nan 0.000 0.490 260 I N 6.761 127.281 120.570 -0.082 0.000 2.563 260 I HA 0.299 4.468 4.170 -0.002 0.000 0.285 260 I C -2.204 173.762 176.117 -0.250 0.000 1.123 260 I CA -1.925 59.236 61.300 -0.233 0.000 1.059 260 I CB 1.860 39.618 38.000 -0.403 0.000 1.229 260 I HN 0.404 nan 8.210 nan 0.000 0.442 261 P HA -0.063 nan 4.420 nan 0.000 0.223 261 P C 1.133 178.130 177.300 -0.506 0.000 1.151 261 P CA 1.268 64.217 63.100 -0.253 0.000 0.787 261 P CB 0.058 31.723 31.700 -0.059 0.000 0.788 262 T N -5.730 108.546 114.554 -0.464 0.000 3.122 262 T HA 0.110 4.459 4.350 -0.002 0.000 0.250 262 T C 0.323 174.839 174.700 -0.307 0.000 1.067 262 T CA -0.203 61.633 62.100 -0.439 0.000 0.966 262 T CB -0.601 68.121 68.868 -0.244 0.000 1.002 262 T HN -0.149 nan 8.240 nan 0.000 0.542 263 Y N 1.678 121.777 120.300 -0.335 0.000 2.376 263 Y HA 0.520 5.069 4.550 -0.002 0.000 0.325 263 Y C -2.485 173.160 175.900 -0.425 0.000 1.199 263 Y CA -3.865 54.033 58.100 -0.338 0.000 1.206 263 Y CB 0.316 38.607 38.460 -0.283 0.000 1.229 263 Y HN -0.065 nan 8.280 nan 0.000 0.480 264 P HA 0.040 nan 4.420 nan 0.000 0.261 264 P C -0.151 176.980 177.300 -0.281 0.000 1.183 264 P CA 0.634 63.407 63.100 -0.546 0.000 0.761 264 P CB 0.194 31.261 31.700 -1.055 0.000 0.785 265 C N 2.216 121.366 119.300 -0.250 0.000 4.593 265 C HA -0.108 4.351 4.460 -0.002 0.000 0.263 265 C C 1.612 176.522 174.990 -0.134 0.000 1.378 265 C CA 0.776 59.693 59.018 -0.167 0.000 1.666 265 C CB -2.564 25.162 27.740 -0.023 0.000 1.603 265 C HN 1.015 nan 8.230 nan 0.000 0.704 266 G N -0.555 108.135 108.800 -0.183 0.000 2.203 266 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.263 266 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.263 266 G C 0.171 175.052 174.900 -0.032 0.000 1.012 266 G CA 0.858 45.864 45.100 -0.157 0.000 0.749 266 G HN 2.404 nan 8.290 nan 0.000 0.512 267 C N -2.257 117.069 119.300 0.044 0.000 3.239 267 C HA 0.881 5.340 4.460 -0.002 0.000 0.317 267 C C -0.765 174.303 174.990 0.130 0.000 1.310 267 C CA -1.608 57.471 59.018 0.101 0.000 1.371 267 C CB 1.742 29.581 27.740 0.166 0.000 1.714 267 C HN 0.925 nan 8.230 nan 0.000 0.473 268 I N 1.186 121.830 120.570 0.123 0.000 2.730 268 I HA 0.826 4.995 4.170 -0.002 0.000 0.298 268 I C 0.374 176.515 176.117 0.041 0.000 1.089 268 I CA -0.053 61.311 61.300 0.108 0.000 1.041 268 I CB 2.176 40.255 38.000 0.131 0.000 1.235 268 I HN 1.269 nan 8.210 nan 0.000 0.423 269 G N 6.187 115.000 108.800 0.022 0.000 2.461 269 G HA2 0.700 4.659 3.960 -0.002 0.000 0.329 269 G HA3 0.700 4.659 3.960 -0.002 0.000 0.329 269 G C -1.140 173.534 174.900 -0.377 0.000 1.170 269 G CA -0.502 44.416 45.100 -0.304 0.000 0.935 269 G HN 0.539 nan 8.290 nan 0.000 0.492 270 I N 0.678 120.832 120.570 -0.693 0.000 2.418 270 I HA 0.207 4.375 4.170 -0.002 0.000 0.287 270 I C -0.737 175.133 176.117 -0.412 0.000 1.008 270 I CA -0.716 60.337 61.300 -0.411 0.000 1.104 270 I CB 2.124 39.916 38.000 -0.346 0.000 1.264 270 I HN 0.261 nan 8.210 nan 0.000 0.438 271 L N 7.633 128.783 121.223 -0.122 0.000 2.315 271 L HA 0.374 4.713 4.340 -0.002 0.000 0.283 271 L C -0.757 176.124 176.870 0.020 0.000 1.089 271 L CA 0.351 55.213 54.840 0.036 0.000 0.833 271 L CB 0.315 42.451 42.059 0.129 0.000 1.170 271 L HN 0.646 nan 8.230 nan 0.000 0.442 272 C N 4.759 124.092 119.300 0.056 0.000 2.301 272 C HA 0.539 4.998 4.460 -0.002 0.000 0.323 272 C C -0.252 174.736 174.990 -0.004 0.000 1.265 272 C CA -0.908 58.149 59.018 0.065 0.000 1.503 272 C CB -0.100 27.783 27.740 0.239 0.000 2.195 272 C HN 0.883 nan 8.230 nan 0.000 0.477 273 C N 3.268 122.475 119.300 -0.155 0.000 2.319 273 C HA 0.717 5.176 4.460 -0.002 0.000 0.323 273 C C 0.334 175.158 174.990 -0.276 0.000 1.277 273 C CA -0.315 58.407 59.018 -0.494 0.000 1.517 273 C CB 0.156 27.080 27.740 -1.360 0.000 2.206 273 C HN 0.962 nan 8.230 nan 0.000 0.486 274 S N 1.836 117.538 115.700 0.005 0.000 2.532 274 S HA 0.383 4.852 4.470 -0.002 0.000 0.301 274 S C 0.619 175.420 174.600 0.334 0.000 1.083 274 S CA -0.764 57.544 58.200 0.179 0.000 1.025 274 S CB 1.784 65.145 63.200 0.268 0.000 1.056 274 S HN 0.697 nan 8.310 nan 0.000 0.494 275 K N 0.829 121.322 120.400 0.155 0.000 2.314 275 K HA 0.041 4.359 4.320 -0.002 0.000 0.198 275 K C 0.923 177.559 176.600 0.061 0.000 1.045 275 K CA 0.640 57.009 56.287 0.137 0.000 0.988 275 K CB 0.020 32.470 32.500 -0.083 0.000 0.783 275 K HN 0.810 nan 8.250 nan 0.000 0.484 276 T N -0.846 113.712 114.554 0.008 0.000 2.847 276 T HA 0.123 4.472 4.350 -0.002 0.000 0.279 276 T C 0.525 175.268 174.700 0.071 0.000 0.984 276 T CA -0.714 61.403 62.100 0.028 0.000 0.988 276 T CB 1.025 69.905 68.868 0.020 0.000 1.040 276 T HN -0.142 nan 8.240 nan 0.000 0.528 277 D N 0.771 121.204 120.400 0.056 0.000 2.178 277 D HA 0.048 4.687 4.640 -0.002 0.000 0.202 277 D C 1.164 177.496 176.300 0.053 0.000 0.974 277 D CA 1.148 55.180 54.000 0.053 0.000 0.841 277 D CB -0.458 40.364 40.800 0.036 0.000 0.953 277 D HN 0.815 nan 8.370 nan 0.000 0.478 278 T N -1.628 112.962 114.554 0.060 0.000 2.856 278 T HA 0.599 4.948 4.350 -0.002 0.000 0.292 278 T C 0.858 175.615 174.700 0.094 0.000 0.980 278 T CA -0.649 61.483 62.100 0.053 0.000 1.091 278 T CB 1.915 70.812 68.868 0.048 0.000 0.936 278 T HN 0.030 nan 8.240 nan 0.000 0.503 279 G N 1.060 109.882 108.800 0.036 0.000 3.022 279 G HA2 0.491 4.450 3.960 -0.002 0.000 0.157 279 G HA3 0.491 4.450 3.960 -0.002 0.000 0.157 279 G C 0.246 175.130 174.900 -0.027 0.000 1.468 279 G CA -0.913 44.213 45.100 0.043 0.000 1.058 279 G HN 0.684 nan 8.290 nan 0.000 0.581 280 L N 0.576 121.703 121.223 -0.161 0.000 2.959 280 L HA 0.190 4.529 4.340 -0.002 0.000 0.259 280 L C 2.379 179.049 176.870 -0.332 0.000 1.185 280 L CA 0.593 55.312 54.840 -0.201 0.000 0.998 280 L CB 0.783 42.808 42.059 -0.057 0.000 1.337 280 L HN 0.639 nan 8.230 nan 0.000 0.555 281 T N -3.908 110.296 114.554 -0.583 0.000 3.081 281 T HA 0.079 4.427 4.350 -0.002 0.000 0.255 281 T C 0.749 175.165 174.700 -0.474 0.000 1.113 281 T CA 0.225 61.883 62.100 -0.737 0.000 1.082 281 T CB 0.016 68.475 68.868 -0.682 0.000 0.939 281 T HN 0.027 nan 8.240 nan 0.000 0.506 282 K N 2.437 122.584 120.400 -0.422 0.000 2.413 282 K HA 0.495 4.814 4.320 -0.002 0.000 0.257 282 K C -3.094 173.255 176.600 -0.418 0.000 0.946 282 K CA -2.366 53.672 56.287 -0.414 0.000 0.823 282 K CB 2.198 34.564 32.500 -0.223 0.000 1.109 282 K HN 0.058 nan 8.250 nan 0.000 0.427 283 P HA 0.171 nan 4.420 nan 0.000 0.275 283 P C -0.675 176.624 177.300 -0.003 0.000 1.227 283 P CA -0.328 62.647 63.100 -0.208 0.000 0.781 283 P CB 0.714 32.372 31.700 -0.069 0.000 0.906 284 N N 0.683 119.399 118.700 0.027 0.000 2.353 284 N HA 0.018 4.757 4.740 -0.002 0.000 0.185 284 N C 0.391 175.943 175.510 0.070 0.000 1.098 284 N CA 0.079 53.157 53.050 0.046 0.000 0.872 284 N CB 0.131 38.634 38.487 0.028 0.000 0.970 284 N HN 0.468 nan 8.380 nan 0.000 0.467 285 K N -0.161 120.300 120.400 0.102 0.000 2.533 285 K HA 0.414 4.733 4.320 -0.002 0.000 0.272 285 K C -1.519 175.151 176.600 0.117 0.000 0.985 285 K CA -0.931 55.405 56.287 0.083 0.000 0.876 285 K CB 1.916 34.458 32.500 0.070 0.000 1.452 285 K HN -0.266 nan 8.250 nan 0.000 0.439 286 K N 1.639 122.059 120.400 0.034 0.000 2.203 286 K HA 0.414 4.732 4.320 -0.002 0.000 0.251 286 K C -0.666 175.890 176.600 -0.074 0.000 0.944 286 K CA -0.857 55.442 56.287 0.021 0.000 0.829 286 K CB 1.724 34.168 32.500 -0.093 0.000 1.125 286 K HN 0.438 nan 8.250 nan 0.000 0.430 287 L N 3.377 124.526 121.223 -0.122 0.000 2.353 287 L HA 0.238 4.577 4.340 -0.002 0.000 0.269 287 L C 0.468 177.277 176.870 -0.101 0.000 1.085 287 L CA 0.143 54.742 54.840 -0.402 0.000 0.938 287 L CB 0.121 41.722 42.059 -0.763 0.000 1.312 287 L HN 0.762 nan 8.230 nan 0.000 0.429 288 E N -0.074 120.134 120.200 0.013 0.000 2.536 288 E HA 0.045 4.394 4.350 -0.002 0.000 0.220 288 E C 0.671 177.328 176.600 0.096 0.000 0.876 288 E CA -0.104 56.328 56.400 0.054 0.000 1.190 288 E CB 0.919 30.623 29.700 0.006 0.000 1.191 288 E HN 0.638 nan 8.360 nan 0.000 0.557 289 S N 1.085 116.882 115.700 0.162 0.000 2.596 289 S HA 0.121 4.589 4.470 -0.002 0.000 0.260 289 S C 1.125 175.763 174.600 0.064 0.000 1.336 289 S CA -0.516 57.748 58.200 0.108 0.000 0.993 289 S CB 1.014 64.286 63.200 0.119 0.000 0.923 289 S HN -0.020 nan 8.310 nan 0.000 0.567 290 K N 0.484 120.877 120.400 -0.012 0.000 2.281 290 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 290 K C 1.667 178.182 176.600 -0.141 0.000 1.046 290 K CA 1.377 57.631 56.287 -0.055 0.000 0.938 290 K CB -0.339 32.128 32.500 -0.055 0.000 0.737 290 K HN 0.588 nan 8.250 nan 0.000 0.458 291 E N 0.137 120.174 120.200 -0.272 0.000 2.204 291 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 291 E C 0.918 177.085 176.600 -0.722 0.000 0.990 291 E CA 1.079 57.131 56.400 -0.579 0.000 0.821 291 E CB -0.106 29.045 29.700 -0.916 0.000 0.750 291 E HN 0.293 nan 8.360 nan 0.000 0.477 292 F N -1.151 118.726 119.950 -0.122 0.000 2.639 292 F HA 0.400 4.926 4.527 -0.002 0.000 0.302 292 F C 1.690 177.440 175.800 -0.083 0.000 1.097 292 F CA -0.012 57.906 58.000 -0.136 0.000 1.294 292 F CB -0.092 38.789 39.000 -0.198 0.000 1.027 292 F HN -0.048 nan 8.300 nan 0.000 0.550 293 A N 0.479 123.312 122.820 0.022 0.000 2.076 293 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 293 A C 1.724 179.307 177.584 -0.002 0.000 1.160 293 A CA 1.985 54.028 52.037 0.009 0.000 0.653 293 A CB -0.639 18.349 19.000 -0.019 0.000 0.801 293 A HN 0.411 nan 8.150 nan 0.000 0.455 294 D N -0.687 119.708 120.400 -0.008 0.000 2.342 294 D HA 0.143 4.782 4.640 -0.002 0.000 0.221 294 D C 0.259 176.557 176.300 -0.004 0.000 1.101 294 D CA -0.253 53.735 54.000 -0.019 0.000 0.837 294 D CB -0.627 40.156 40.800 -0.029 0.000 0.938 294 D HN 0.385 nan 8.370 nan 0.000 0.508 295 L N 0.540 121.790 121.223 0.045 0.000 2.455 295 L HA 0.149 4.488 4.340 -0.002 0.000 0.272 295 L C 1.384 178.270 176.870 0.026 0.000 1.174 295 L CA 0.176 55.070 54.840 0.089 0.000 0.869 295 L CB 0.834 42.980 42.059 0.145 0.000 1.130 295 L HN -0.127 nan 8.230 nan 0.000 0.474 296 K N 2.135 122.537 120.400 0.004 0.000 2.425 296 K HA 0.055 4.374 4.320 -0.002 0.000 0.201 296 K C 0.506 177.194 176.600 0.145 0.000 1.128 296 K CA 0.184 56.376 56.287 -0.158 0.000 1.000 296 K CB 0.724 32.712 32.500 -0.853 0.000 0.961 296 K HN 0.528 nan 8.250 nan 0.000 0.555 297 Y N -0.612 119.844 120.300 0.259 0.000 2.886 297 Y HA 0.160 4.709 4.550 -0.002 0.000 0.244 297 Y C -0.064 175.951 175.900 0.191 0.000 1.017 297 Y CA -0.657 57.623 58.100 0.300 0.000 1.389 297 Y CB 0.437 39.138 38.460 0.402 0.000 1.477 297 Y HN -0.120 nan 8.280 nan 0.000 0.466 298 Y N 4.399 124.958 120.300 0.433 0.000 2.721 298 Y HA 0.136 4.684 4.550 -0.002 0.000 0.329 298 Y C -0.463 175.514 175.900 0.128 0.000 1.211 298 Y CA 0.252 58.516 58.100 0.273 0.000 1.512 298 Y CB -0.031 38.580 38.460 0.251 0.000 1.249 298 Y HN 0.425 nan 8.280 nan 0.000 0.549 299 N N 3.106 121.468 118.700 -0.564 0.000 2.774 299 N HA 0.067 4.806 4.740 -0.002 0.000 0.264 299 N C -0.019 175.179 175.510 -0.519 0.000 1.415 299 N CA -0.830 51.982 53.050 -0.397 0.000 0.815 299 N CB -0.073 38.346 38.487 -0.113 0.000 1.514 299 N HN 0.561 nan 8.380 nan 0.000 0.523 300 Y N 0.249 120.403 120.300 -0.243 0.000 2.102 300 Y HA -0.232 4.317 4.550 -0.002 0.000 0.280 300 Y C 1.522 177.363 175.900 -0.099 0.000 1.178 300 Y CA 2.448 60.482 58.100 -0.110 0.000 1.146 300 Y CB 0.069 38.502 38.460 -0.046 0.000 0.968 300 Y HN 0.670 nan 8.280 nan 0.000 0.504 301 E N -0.895 119.247 120.200 -0.096 0.000 2.170 301 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 301 E C 1.797 178.325 176.600 -0.120 0.000 0.981 301 E CA 0.794 57.119 56.400 -0.126 0.000 0.830 301 E CB -0.289 29.403 29.700 -0.015 0.000 0.775 301 E HN 0.488 nan 8.360 nan 0.000 0.470 302 N N 1.104 119.718 118.700 -0.144 0.000 2.137 302 N HA -0.205 4.534 4.740 -0.002 0.000 0.190 302 N C 1.609 177.106 175.510 -0.022 0.000 1.017 302 N CA 1.243 54.228 53.050 -0.109 0.000 0.859 302 N CB -0.620 37.763 38.487 -0.173 0.000 1.002 302 N HN 0.401 nan 8.380 nan 0.000 0.428 303 H N 0.052 118.989 119.070 -0.222 0.000 2.265 303 H HA -0.112 4.443 4.556 -0.002 0.000 0.293 303 H C 1.724 177.135 175.328 0.138 0.000 1.089 303 H CA 2.234 58.270 56.048 -0.020 0.000 1.244 303 H CB 0.084 29.816 29.762 -0.049 0.000 1.355 303 H HN 0.138 nan 8.280 nan 0.000 0.485 304 S N 0.293 116.125 115.700 0.219 0.000 2.383 304 S HA -0.091 4.378 4.470 -0.002 0.000 0.227 304 S C 2.371 177.099 174.600 0.213 0.000 1.026 304 S CA 0.593 58.900 58.200 0.178 0.000 0.981 304 S CB -0.333 62.828 63.200 -0.065 0.000 0.818 304 S HN 0.643 nan 8.310 nan 0.000 0.472 305 A N 1.974 124.857 122.820 0.105 0.000 1.940 305 A HA 0.005 4.323 4.320 -0.002 0.000 0.219 305 A C 2.378 180.018 177.584 0.094 0.000 1.176 305 A CA 1.749 53.830 52.037 0.074 0.000 0.631 305 A CB -1.167 17.847 19.000 0.023 0.000 0.814 305 A HN 0.537 nan 8.150 nan 0.000 0.446 306 A N -1.363 121.514 122.820 0.095 0.000 2.032 306 A HA -0.072 4.247 4.320 -0.002 0.000 0.221 306 A C 1.716 179.221 177.584 -0.133 0.000 1.165 306 A CA 1.468 53.482 52.037 -0.038 0.000 0.645 306 A CB -0.749 18.165 19.000 -0.144 0.000 0.807 306 A HN 0.527 nan 8.150 nan 0.000 0.453 307 F N -0.115 119.851 119.950 0.026 0.000 2.797 307 F HA 0.123 4.649 4.527 -0.002 0.000 0.302 307 F C 0.517 176.327 175.800 0.016 0.000 1.130 307 F CA 0.320 58.334 58.000 0.024 0.000 1.387 307 F CB 0.423 39.441 39.000 0.030 0.000 1.107 307 F HN -0.128 nan 8.300 nan 0.000 0.577 308 K N 2.339 122.821 120.400 0.138 0.000 2.250 308 K HA 0.369 4.688 4.320 -0.002 0.000 0.280 308 K C -0.401 176.214 176.600 0.024 0.000 1.098 308 K CA 0.115 56.446 56.287 0.074 0.000 0.916 308 K CB 0.720 33.254 32.500 0.056 0.000 1.209 308 K HN 0.226 nan 8.250 nan 0.000 0.461 309 L N 3.565 124.785 121.223 -0.004 0.000 2.344 309 L HA 0.414 4.753 4.340 -0.002 0.000 0.272 309 L C -1.879 174.906 176.870 -0.141 0.000 1.035 309 L CA -2.315 52.480 54.840 -0.075 0.000 0.807 309 L CB 0.735 42.742 42.059 -0.087 0.000 1.237 309 L HN 0.248 nan 8.230 nan 0.000 0.442 310 P HA -0.007 nan 4.420 nan 0.000 0.264 310 P C 0.270 177.397 177.300 -0.289 0.000 1.183 310 P CA 0.023 62.969 63.100 -0.256 0.000 0.763 310 P CB 0.789 32.231 31.700 -0.429 0.000 0.807 311 A N 4.035 126.787 122.820 -0.113 0.000 1.915 311 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 311 A C 1.841 179.377 177.584 -0.079 0.000 1.198 311 A CA 2.369 54.368 52.037 -0.064 0.000 0.647 311 A CB -1.776 17.233 19.000 0.014 0.000 0.825 311 A HN 0.731 nan 8.150 nan 0.000 0.456 312 F N -0.386 119.507 119.950 -0.095 0.000 2.202 312 F HA -0.078 4.449 4.527 -0.001 0.000 0.301 312 F C 1.627 177.347 175.800 -0.132 0.000 1.082 312 F CA 1.506 59.441 58.000 -0.108 0.000 1.313 312 F CB -0.708 38.216 39.000 -0.127 0.000 1.024 312 F HN 0.164 nan 8.300 nan 0.000 0.495 313 L N 0.551 121.209 121.223 -0.942 0.000 2.131 313 L HA 0.077 4.416 4.340 -0.002 0.000 0.206 313 L C 2.065 178.724 176.870 -0.351 0.000 1.087 313 L CA 1.340 55.729 54.840 -0.752 0.000 0.767 313 L CB -0.715 40.769 42.059 -0.958 0.000 0.917 313 L HN 0.262 nan 8.230 nan 0.000 0.441 314 L N -0.591 120.470 121.223 -0.270 0.000 2.079 314 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 314 L C 2.517 179.331 176.870 -0.093 0.000 1.081 314 L CA 1.507 56.261 54.840 -0.143 0.000 0.752 314 L CB -0.568 41.432 42.059 -0.099 0.000 0.896 314 L HN 0.220 nan 8.230 nan 0.000 0.433 315 K N -0.492 119.866 120.400 -0.070 0.000 2.097 315 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 315 K C 2.123 178.706 176.600 -0.028 0.000 1.050 315 K CA 0.971 57.242 56.287 -0.028 0.000 0.938 315 K CB -0.003 32.502 32.500 0.009 0.000 0.718 315 K HN 0.221 nan 8.250 nan 0.000 0.442 316 E N 0.783 120.960 120.200 -0.038 0.000 2.106 316 E HA -0.152 4.196 4.350 -0.002 0.000 0.192 316 E C 2.038 178.597 176.600 -0.068 0.000 0.984 316 E CA 0.970 57.349 56.400 -0.036 0.000 0.806 316 E CB -0.088 29.599 29.700 -0.021 0.000 0.750 316 E HN 0.353 nan 8.360 nan 0.000 0.458 317 I N 1.409 121.917 120.570 -0.102 0.000 2.315 317 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 317 I C 2.122 178.204 176.117 -0.059 0.000 1.117 317 I CA 0.864 62.104 61.300 -0.100 0.000 1.404 317 I CB -0.075 37.854 38.000 -0.119 0.000 1.071 317 I HN -0.045 nan 8.210 nan 0.000 0.419 318 E N 0.682 120.854 120.200 -0.046 0.000 2.333 318 E HA -0.143 4.206 4.350 -0.002 0.000 0.198 318 E C 0.881 177.468 176.600 -0.023 0.000 1.007 318 E CA 0.717 57.100 56.400 -0.028 0.000 0.845 318 E CB -0.347 29.340 29.700 -0.021 0.000 0.766 318 E HN 0.461 nan 8.360 nan 0.000 0.507 319 N N 0.330 119.014 118.700 -0.027 0.000 2.295 319 N HA 0.140 4.879 4.740 -0.002 0.000 0.221 319 N C 0.422 175.916 175.510 -0.027 0.000 1.129 319 N CA 0.045 53.082 53.050 -0.021 0.000 0.836 319 N CB 0.385 38.862 38.487 -0.017 0.000 1.040 319 N HN 0.176 nan 8.380 nan 0.000 0.494 320 I N 0.000 120.550 120.570 -0.033 0.000 2.984 320 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 320 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 320 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 320 I HN 0.000 nan 8.210 nan 0.000 0.494