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 3f6d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYYX XXXXXXXXXG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 D N 2.950 123.411 120.400 0.102 0.000 2.256 2 D HA 0.538 5.186 4.640 0.012 0.000 0.250 2 D C -1.619 174.763 176.300 0.136 0.000 1.093 2 D CA 0.353 54.378 54.000 0.042 0.000 0.882 2 D CB 1.619 42.427 40.800 0.012 0.000 1.185 2 D HN 0.553 nan 8.370 nan 0.000 0.437 3 F N 3.278 123.134 119.950 -0.156 0.000 2.500 3 F HA 0.284 4.819 4.527 0.014 0.000 0.349 3 F C -1.449 174.335 175.800 -0.026 0.000 1.127 3 F CA -0.985 56.992 58.000 -0.038 0.000 0.998 3 F CB 0.363 39.309 39.000 -0.088 0.000 1.237 3 F HN 0.162 nan 8.300 nan 0.000 0.439 4 Y N 7.318 127.539 120.300 -0.132 0.000 2.404 4 Y HA 0.399 4.957 4.550 0.012 0.000 0.344 4 Y C -0.351 175.333 175.900 -0.361 0.000 0.995 4 Y CA -0.161 57.877 58.100 -0.104 0.000 1.201 4 Y CB 0.319 38.883 38.460 0.172 0.000 1.151 4 Y HN 0.610 nan 8.280 nan 0.000 0.517 5 Y N 0.912 120.942 120.300 -0.450 0.000 2.705 5 Y HA 0.821 5.378 4.550 0.013 0.000 0.332 5 Y C -2.328 173.391 175.900 -0.302 0.000 1.221 5 Y CA -1.734 56.053 58.100 -0.522 0.000 1.059 5 Y CB 1.349 39.309 38.460 -0.833 0.000 1.298 5 Y HN 0.333 nan 8.280 nan 0.000 0.459 6 L N 2.735 123.657 121.223 -0.501 0.000 2.408 6 L HA 0.462 4.809 4.340 0.012 0.000 0.268 6 L C -1.821 174.917 176.870 -0.221 0.000 0.986 6 L CA -2.223 52.260 54.840 -0.595 0.000 0.820 6 L CB 3.166 45.019 42.059 -0.344 0.000 1.303 6 L HN 0.528 nan 8.230 nan 0.000 0.411 7 P HA -0.106 nan 4.420 nan 0.000 0.218 7 P C 1.123 178.425 177.300 0.004 0.000 1.149 7 P CA 1.124 64.158 63.100 -0.110 0.000 0.817 7 P CB 0.324 31.570 31.700 -0.756 0.000 0.785 8 G N -0.408 108.397 108.800 0.009 0.000 2.813 8 G HA2 -0.076 3.891 3.960 0.012 0.000 0.209 8 G HA3 -0.076 3.891 3.960 0.012 0.000 0.209 8 G C 0.672 175.653 174.900 0.134 0.000 1.150 8 G CA 0.060 45.265 45.100 0.175 0.000 0.785 8 G HN 0.394 nan 8.290 nan 0.000 0.535 9 S N 0.427 116.176 115.700 0.082 0.000 2.481 9 S HA 0.493 4.971 4.470 0.012 0.000 0.276 9 S C 1.754 176.403 174.600 0.082 0.000 1.247 9 S CA 0.279 58.525 58.200 0.077 0.000 1.053 9 S CB 1.140 64.353 63.200 0.021 0.000 0.925 9 S HN 0.429 nan 8.310 nan 0.000 0.491 10 A N 8.154 131.012 122.820 0.063 0.000 1.859 10 A HA -0.009 4.318 4.320 0.012 0.000 0.217 10 A C -0.172 177.387 177.584 -0.043 0.000 1.198 10 A CA 1.605 53.638 52.037 -0.007 0.000 0.629 10 A CB -1.827 17.122 19.000 -0.086 0.000 0.830 10 A HN 0.787 nan 8.150 nan 0.000 0.446 11 P HA -0.107 nan 4.420 nan 0.000 0.218 11 P C 1.481 178.833 177.300 0.087 0.000 1.149 11 P CA 1.369 64.438 63.100 -0.051 0.000 0.817 11 P CB -0.440 31.212 31.700 -0.081 0.000 0.785 12 C N -0.067 119.312 119.300 0.131 0.000 2.432 12 C HA -0.032 4.435 4.460 0.012 0.000 0.277 12 C C 2.900 178.067 174.990 0.295 0.000 1.249 12 C CA 0.668 59.867 59.018 0.301 0.000 1.725 12 C CB -1.596 26.294 27.740 0.249 0.000 2.028 12 C HN 0.254 nan 8.230 nan 0.000 0.477 13 R N 0.958 121.562 120.500 0.173 0.000 2.096 13 R HA -0.112 4.235 4.340 0.012 0.000 0.235 13 R C 2.360 178.708 176.300 0.080 0.000 1.127 13 R CA 1.524 57.698 56.100 0.123 0.000 0.968 13 R CB -0.448 29.918 30.300 0.111 0.000 0.861 13 R HN 0.576 nan 8.270 nan 0.000 0.440 14 A N 0.592 123.456 122.820 0.074 0.000 1.902 14 A HA -0.118 4.209 4.320 0.012 0.000 0.217 14 A C 2.326 179.924 177.584 0.023 0.000 1.181 14 A CA 1.386 53.453 52.037 0.049 0.000 0.623 14 A CB -0.493 18.530 19.000 0.039 0.000 0.818 14 A HN 0.121 nan 8.150 nan 0.000 0.443 15 V N -0.011 119.929 119.914 0.044 0.000 2.427 15 V HA -0.308 3.819 4.120 0.012 0.000 0.248 15 V C 2.627 178.597 176.094 -0.206 0.000 1.051 15 V CA 2.217 64.492 62.300 -0.041 0.000 1.048 15 V CB -0.914 30.950 31.823 0.067 0.000 0.666 15 V HN 0.644 nan 8.190 nan 0.000 0.456 16 Q N -0.861 118.823 119.800 -0.193 0.000 2.084 16 Q HA -0.191 4.156 4.340 0.012 0.000 0.202 16 Q C 2.284 178.192 176.000 -0.153 0.000 0.978 16 Q CA 1.680 57.332 55.803 -0.251 0.000 0.844 16 Q CB -0.238 28.413 28.738 -0.146 0.000 0.898 16 Q HN 0.560 nan 8.270 nan 0.000 0.426 17 M N -0.253 119.301 119.600 -0.076 0.000 2.175 17 M HA -0.139 4.349 4.480 0.012 0.000 0.264 17 M C 2.001 178.262 176.300 -0.064 0.000 1.063 17 M CA 1.293 56.562 55.300 -0.052 0.000 1.119 17 M CB -0.121 32.473 32.600 -0.010 0.000 1.377 17 M HN 0.198 nan 8.290 nan 0.000 0.415 18 T N 0.573 115.084 114.554 -0.072 0.000 2.812 18 T HA -0.018 4.340 4.350 0.012 0.000 0.264 18 T C 1.925 176.567 174.700 -0.097 0.000 1.042 18 T CA 1.349 63.409 62.100 -0.067 0.000 1.140 18 T CB -0.325 68.512 68.868 -0.052 0.000 0.870 18 T HN 0.469 nan 8.240 nan 0.000 0.445 19 A N 1.724 124.450 122.820 -0.157 0.000 1.908 19 A HA 0.051 4.378 4.320 0.012 0.000 0.218 19 A C 2.652 180.144 177.584 -0.154 0.000 1.181 19 A CA 1.986 53.905 52.037 -0.197 0.000 0.627 19 A CB -1.179 17.640 19.000 -0.303 0.000 0.818 19 A HN 0.513 nan 8.150 nan 0.000 0.445 20 A N -0.273 122.466 122.820 -0.134 0.000 1.902 20 A HA 0.149 4.476 4.320 0.012 0.000 0.217 20 A C 2.487 180.027 177.584 -0.073 0.000 1.181 20 A CA 2.108 54.085 52.037 -0.100 0.000 0.623 20 A CB -0.977 17.972 19.000 -0.084 0.000 0.818 20 A HN 1.124 nan 8.150 nan 0.000 0.443 21 A N -0.263 122.519 122.820 -0.062 0.000 1.969 21 A HA 0.046 4.373 4.320 0.012 0.000 0.218 21 A C 1.998 179.563 177.584 -0.032 0.000 1.169 21 A CA 1.893 53.905 52.037 -0.042 0.000 0.635 21 A CB -0.819 18.161 19.000 -0.034 0.000 0.810 21 A HN 1.180 nan 8.150 nan 0.000 0.445 22 V N -4.257 115.634 119.914 -0.039 0.000 3.621 22 V HA 0.546 4.673 4.120 0.012 0.000 0.285 22 V C 1.216 177.291 176.094 -0.032 0.000 1.346 22 V CA 0.517 62.809 62.300 -0.014 0.000 1.104 22 V CB -0.801 31.032 31.823 0.017 0.000 0.913 22 V HN 1.442 nan 8.190 nan 0.000 0.432 23 G N 0.256 109.019 108.800 -0.062 0.000 2.160 23 G HA2 -0.197 3.770 3.960 0.012 0.000 0.244 23 G HA3 -0.197 3.770 3.960 0.012 0.000 0.244 23 G C -0.017 174.818 174.900 -0.109 0.000 1.022 23 G CA 0.210 45.267 45.100 -0.071 0.000 0.741 23 G HN 0.789 nan 8.290 nan 0.000 0.508 24 V N 0.508 120.325 119.914 -0.161 0.000 2.407 24 V HA 0.449 4.576 4.120 0.012 0.000 0.278 24 V C 0.646 176.608 176.094 -0.219 0.000 1.037 24 V CA -0.480 61.669 62.300 -0.250 0.000 0.900 24 V CB 1.764 33.342 31.823 -0.409 0.000 0.983 24 V HN 0.432 nan 8.190 nan 0.000 0.459 25 E N 4.690 124.776 120.200 -0.191 0.000 2.227 25 E HA 0.469 4.826 4.350 0.012 0.000 0.282 25 E C -1.222 175.272 176.600 -0.177 0.000 1.015 25 E CA -0.553 55.751 56.400 -0.161 0.000 0.823 25 E CB 1.075 30.709 29.700 -0.111 0.000 1.081 25 E HN 0.555 nan 8.360 nan 0.000 0.396 26 L N 4.058 125.167 121.223 -0.190 0.000 2.295 26 L HA 0.291 4.638 4.340 0.012 0.000 0.285 26 L C 0.075 176.887 176.870 -0.096 0.000 1.035 26 L CA -0.903 53.833 54.840 -0.174 0.000 0.806 26 L CB 1.177 43.047 42.059 -0.314 0.000 1.214 26 L HN 0.499 nan 8.230 nan 0.000 0.426 27 N N 3.880 122.552 118.700 -0.047 0.000 2.399 27 N HA 0.202 4.949 4.740 0.012 0.000 0.259 27 N C -0.775 174.722 175.510 -0.021 0.000 1.160 27 N CA -0.113 52.917 53.050 -0.033 0.000 0.946 27 N CB 0.348 38.820 38.487 -0.025 0.000 1.156 27 N HN 0.455 nan 8.380 nan 0.000 0.489 28 L N 3.751 124.956 121.223 -0.030 0.000 2.361 28 L HA 0.195 4.542 4.340 0.012 0.000 0.278 28 L C 0.581 177.481 176.870 0.050 0.000 1.113 28 L CA 0.086 54.918 54.840 -0.014 0.000 0.849 28 L CB 0.448 42.457 42.059 -0.083 0.000 1.155 28 L HN 0.401 nan 8.230 nan 0.000 0.452 29 K N 5.552 125.979 120.400 0.045 0.000 2.540 29 K HA 0.321 4.648 4.320 0.012 0.000 0.218 29 K C -0.587 176.005 176.600 -0.013 0.000 1.017 29 K CA -0.605 55.624 56.287 -0.097 0.000 1.029 29 K CB 1.553 33.712 32.500 -0.569 0.000 1.348 29 K HN 0.499 nan 8.250 nan 0.000 0.508 30 L N 2.193 123.402 121.223 -0.025 0.000 2.559 30 L HA 0.018 4.365 4.340 0.012 0.000 0.274 30 L C -0.489 176.208 176.870 -0.287 0.000 1.205 30 L CA 0.989 55.587 54.840 -0.403 0.000 0.907 30 L CB 0.394 42.248 42.059 -0.341 0.000 1.153 30 L HN 0.442 nan 8.230 nan 0.000 0.490 31 T N 4.439 118.768 114.554 -0.375 0.000 2.977 31 T HA 0.161 4.518 4.350 0.012 0.000 0.346 31 T C -0.122 174.386 174.700 -0.320 0.000 1.140 31 T CA -0.486 61.441 62.100 -0.288 0.000 1.040 31 T CB 0.072 68.759 68.868 -0.302 0.000 1.046 31 T HN 0.495 nan 8.240 nan 0.000 0.494 32 N N 4.016 122.572 118.700 -0.239 0.000 2.399 32 N HA 0.148 4.896 4.740 0.012 0.000 0.259 32 N C 1.162 176.563 175.510 -0.182 0.000 1.160 32 N CA -0.169 52.757 53.050 -0.208 0.000 0.946 32 N CB 0.507 38.907 38.487 -0.146 0.000 1.156 32 N HN 0.559 nan 8.380 nan 0.000 0.489 33 L N 2.661 123.725 121.223 -0.266 0.000 2.056 33 L HA -0.130 4.218 4.340 0.012 0.000 0.207 33 L C 2.188 178.970 176.870 -0.146 0.000 1.078 33 L CA 0.793 55.410 54.840 -0.372 0.000 0.749 33 L CB -0.264 41.464 42.059 -0.553 0.000 0.901 33 L HN 0.502 nan 8.230 nan 0.000 0.433 34 M N -0.032 119.494 119.600 -0.123 0.000 2.213 34 M HA -0.126 4.361 4.480 0.012 0.000 0.263 34 M C 2.275 178.553 176.300 -0.036 0.000 1.062 34 M CA 1.617 56.877 55.300 -0.067 0.000 1.105 34 M CB -1.213 31.348 32.600 -0.066 0.000 1.385 34 M HN 0.284 nan 8.290 nan 0.000 0.417 35 A N -0.968 121.826 122.820 -0.043 0.000 2.238 35 A HA 0.403 4.730 4.320 0.012 0.000 0.208 35 A C 1.618 179.191 177.584 -0.019 0.000 1.177 35 A CA 0.860 52.876 52.037 -0.034 0.000 0.804 35 A CB -0.747 18.224 19.000 -0.048 0.000 0.823 35 A HN 0.629 nan 8.150 nan 0.000 0.482 36 G N -0.399 108.420 108.800 0.032 0.000 2.160 36 G HA2 -0.256 3.711 3.960 0.012 0.000 0.251 36 G HA3 -0.256 3.711 3.960 0.012 0.000 0.251 36 G C 0.564 175.450 174.900 -0.024 0.000 1.008 36 G CA 0.558 45.674 45.100 0.027 0.000 0.724 36 G HN 0.453 nan 8.290 nan 0.000 0.514 37 E N 0.117 120.329 120.200 0.021 0.000 2.268 37 E HA -0.107 4.251 4.350 0.012 0.000 0.195 37 E C 2.120 178.632 176.600 -0.148 0.000 0.995 37 E CA 1.282 57.639 56.400 -0.071 0.000 0.836 37 E CB -0.234 29.404 29.700 -0.104 0.000 0.763 37 E HN 0.940 nan 8.360 nan 0.000 0.491 38 H N -0.953 117.899 119.070 -0.363 0.000 2.546 38 H HA 0.065 4.629 4.556 0.013 0.000 0.277 38 H C 1.256 176.547 175.328 -0.061 0.000 1.004 38 H CA 0.527 56.299 56.048 -0.460 0.000 1.231 38 H CB -0.062 29.464 29.762 -0.394 0.000 1.382 38 H HN 0.038 nan 8.280 nan 0.000 0.580 39 M N 0.728 120.042 119.600 -0.477 0.000 2.371 39 M HA 0.177 4.664 4.480 0.012 0.000 0.246 39 M C 0.174 176.369 176.300 -0.174 0.000 1.103 39 M CA -0.132 54.933 55.300 -0.392 0.000 1.010 39 M CB 0.266 32.537 32.600 -0.549 0.000 1.457 39 M HN -0.065 nan 8.290 nan 0.000 0.486 40 K N 1.701 122.043 120.400 -0.097 0.000 2.355 40 K HA 0.116 4.443 4.320 0.012 0.000 0.270 40 K C -1.496 175.099 176.600 -0.008 0.000 1.003 40 K CA -1.296 54.967 56.287 -0.040 0.000 0.957 40 K CB 0.156 32.649 32.500 -0.011 0.000 0.939 40 K HN -0.042 nan 8.250 nan 0.000 0.482 41 P HA -0.230 nan 4.420 nan 0.000 0.216 41 P C 0.977 178.266 177.300 -0.018 0.000 1.150 41 P CA 1.447 64.533 63.100 -0.024 0.000 0.837 41 P CB 0.220 31.906 31.700 -0.023 0.000 0.786 42 E N -0.460 119.744 120.200 0.007 0.000 2.085 42 E HA -0.209 4.148 4.350 0.012 0.000 0.194 42 E C 2.066 178.656 176.600 -0.016 0.000 0.994 42 E CA 1.067 57.473 56.400 0.010 0.000 0.801 42 E CB -1.393 28.336 29.700 0.049 0.000 0.743 42 E HN 0.218 nan 8.360 nan 0.000 0.453 43 F N 1.587 121.448 119.950 -0.148 0.000 2.163 43 F HA 0.076 4.609 4.527 0.012 0.000 0.297 43 F C 2.359 178.022 175.800 -0.229 0.000 1.094 43 F CA 0.798 58.654 58.000 -0.240 0.000 1.290 43 F CB -0.155 38.715 39.000 -0.216 0.000 1.017 43 F HN -0.118 nan 8.300 nan 0.000 0.483 44 L N 0.109 121.273 121.223 -0.098 0.000 2.127 44 L HA -0.247 4.100 4.340 0.012 0.000 0.211 44 L C 2.434 179.169 176.870 -0.225 0.000 1.089 44 L CA 1.155 55.898 54.840 -0.162 0.000 0.757 44 L CB -0.614 41.407 42.059 -0.064 0.000 0.899 44 L HN 0.019 nan 8.230 nan 0.000 0.434 45 K N 0.039 120.330 120.400 -0.181 0.000 2.148 45 K HA -0.097 4.231 4.320 0.012 0.000 0.204 45 K C 2.052 178.530 176.600 -0.204 0.000 1.050 45 K CA 1.159 57.355 56.287 -0.150 0.000 0.942 45 K CB -0.179 32.265 32.500 -0.094 0.000 0.724 45 K HN 0.353 nan 8.250 nan 0.000 0.446 46 L N 0.250 121.271 121.223 -0.336 0.000 2.068 46 L HA -0.079 4.268 4.340 0.012 0.000 0.204 46 L C 0.913 177.499 176.870 -0.473 0.000 1.076 46 L CA 0.653 55.258 54.840 -0.391 0.000 0.753 46 L CB -0.122 41.596 42.059 -0.569 0.000 0.910 46 L HN 0.090 nan 8.230 nan 0.000 0.439 47 N N -0.891 117.338 118.700 -0.784 0.000 2.607 47 N HA 0.193 4.941 4.740 0.012 0.000 0.271 47 N C -2.283 172.739 175.510 -0.814 0.000 1.142 47 N CA -1.832 50.543 53.050 -1.125 0.000 0.810 47 N CB 1.537 39.131 38.487 -1.488 0.000 1.306 47 N HN -0.255 nan 8.380 nan 0.000 0.536 48 P HA -0.083 nan 4.420 nan 0.000 0.225 48 P C 0.767 177.856 177.300 -0.351 0.000 1.148 48 P CA 0.979 63.902 63.100 -0.295 0.000 0.779 48 P CB 0.415 32.028 31.700 -0.145 0.000 0.780 49 Q N -0.587 118.836 119.800 -0.628 0.000 2.403 49 Q HA -0.048 4.299 4.340 0.012 0.000 0.203 49 Q C -0.184 175.281 176.000 -0.892 0.000 0.932 49 Q CA 0.012 55.402 55.803 -0.687 0.000 0.945 49 Q CB -0.793 27.632 28.738 -0.521 0.000 1.045 49 Q HN 0.424 nan 8.270 nan 0.000 0.511 50 H N -2.894 116.015 119.070 -0.268 0.000 2.527 50 H HA -0.206 4.357 4.556 0.012 0.000 0.321 50 H C -1.187 174.242 175.328 0.168 0.000 1.092 50 H CA 0.455 56.545 56.048 0.069 0.000 1.118 50 H CB -3.018 26.775 29.762 0.053 0.000 1.536 50 H HN 0.282 nan 8.280 nan 0.000 0.407 51 C N -0.103 119.253 119.300 0.094 0.000 2.889 51 C HA 0.899 5.367 4.460 0.012 0.000 0.307 51 C C 0.591 175.656 174.990 0.126 0.000 1.251 51 C CA -0.965 58.095 59.018 0.070 0.000 1.593 51 C CB 1.365 29.092 27.740 -0.022 0.000 2.104 51 C HN 0.919 nan 8.230 nan 0.000 0.476 52 I N -0.628 119.970 120.570 0.046 0.000 2.603 52 I HA 0.787 4.964 4.170 0.012 0.000 0.300 52 I C -2.513 173.634 176.117 0.050 0.000 1.017 52 I CA -2.276 59.052 61.300 0.046 0.000 1.098 52 I CB 1.892 39.840 38.000 -0.087 0.000 1.279 52 I HN 0.531 nan 8.210 nan 0.000 0.437 53 P HA 0.225 nan 4.420 nan 0.000 0.275 53 P C -0.711 176.721 177.300 0.220 0.000 1.228 53 P CA 0.037 63.190 63.100 0.089 0.000 0.786 53 P CB 1.172 33.017 31.700 0.241 0.000 0.927 54 T N 2.652 117.360 114.554 0.257 0.000 2.861 54 T HA 0.463 4.821 4.350 0.012 0.000 0.287 54 T C -0.579 174.361 174.700 0.399 0.000 1.003 54 T CA -0.370 61.925 62.100 0.324 0.000 0.977 54 T CB 1.063 70.062 68.868 0.217 0.000 0.996 54 T HN 0.241 nan 8.240 nan 0.000 0.448 55 L N 4.028 125.445 121.223 0.323 0.000 2.329 55 L HA 0.782 5.130 4.340 0.012 0.000 0.279 55 L C -1.200 175.795 176.870 0.209 0.000 1.014 55 L CA -0.537 54.497 54.840 0.322 0.000 0.814 55 L CB 1.608 43.828 42.059 0.270 0.000 1.257 55 L HN 0.446 nan 8.230 nan 0.000 0.424 56 V N 4.407 124.474 119.914 0.256 0.000 2.376 56 V HA 0.391 4.518 4.120 0.012 0.000 0.287 56 V C -0.300 175.918 176.094 0.207 0.000 1.015 56 V CA -0.760 61.654 62.300 0.190 0.000 0.834 56 V CB 1.237 33.201 31.823 0.235 0.000 1.001 56 V HN 0.711 nan 8.190 nan 0.000 0.428 57 D N 2.841 123.386 120.400 0.241 0.000 2.411 57 D HA 0.180 4.827 4.640 0.012 0.000 0.251 57 D C 1.284 177.728 176.300 0.240 0.000 1.201 57 D CA -0.390 53.796 54.000 0.310 0.000 0.996 57 D CB 1.288 42.383 40.800 0.491 0.000 1.101 57 D HN 0.510 nan 8.370 nan 0.000 0.504 58 E N 0.309 120.647 120.200 0.230 0.000 2.130 58 E HA -0.195 4.162 4.350 0.012 0.000 0.196 58 E C 1.117 177.807 176.600 0.149 0.000 0.998 58 E CA 1.128 57.627 56.400 0.166 0.000 0.806 58 E CB -0.226 29.566 29.700 0.154 0.000 0.738 58 E HN 0.549 nan 8.360 nan 0.000 0.459 59 D N -0.750 119.755 120.400 0.174 0.000 2.349 59 D HA 0.042 4.690 4.640 0.012 0.000 0.224 59 D C 1.290 177.685 176.300 0.158 0.000 1.029 59 D CA 0.802 54.891 54.000 0.148 0.000 0.879 59 D CB -0.030 40.855 40.800 0.140 0.000 0.906 59 D HN 0.235 nan 8.370 nan 0.000 0.528 60 G N -0.062 108.841 108.800 0.172 0.000 2.175 60 G HA2 -0.284 3.683 3.960 0.012 0.000 0.244 60 G HA3 -0.284 3.683 3.960 0.012 0.000 0.244 60 G C -0.060 174.940 174.900 0.166 0.000 0.982 60 G CA -0.070 45.117 45.100 0.145 0.000 0.641 60 G HN 0.405 nan 8.290 nan 0.000 0.527 61 F N 2.213 122.200 119.950 0.061 0.000 2.543 61 F HA 0.510 5.044 4.527 0.011 0.000 0.375 61 F C 0.491 176.292 175.800 0.002 0.000 1.075 61 F CA -0.515 57.495 58.000 0.016 0.000 1.225 61 F CB 0.913 39.916 39.000 0.004 0.000 1.099 61 F HN 0.067 nan 8.300 nan 0.000 0.561 62 V N 7.843 127.340 119.914 -0.694 0.000 2.435 62 V HA 0.528 4.655 4.120 0.012 0.000 0.290 62 V C -0.682 174.890 176.094 -0.870 0.000 1.030 62 V CA -0.818 61.175 62.300 -0.511 0.000 0.881 62 V CB 1.319 33.049 31.823 -0.154 0.000 0.983 62 V HN 0.700 nan 8.190 nan 0.000 0.445 63 L N 5.732 126.659 121.223 -0.493 0.000 2.445 63 L HA 0.862 5.209 4.340 0.012 0.000 0.262 63 L C -1.072 175.793 176.870 -0.009 0.000 0.974 63 L CA -0.266 54.275 54.840 -0.498 0.000 0.822 63 L CB 2.080 43.833 42.059 -0.510 0.000 1.339 63 L HN 0.850 nan 8.230 nan 0.000 0.409 64 W N 2.583 123.794 121.300 -0.147 0.000 3.165 64 W HA 0.805 5.472 4.660 0.012 0.000 0.351 64 W C -0.522 175.976 176.519 -0.035 0.000 1.164 64 W CA -0.998 56.311 57.345 -0.059 0.000 1.074 64 W CB 0.320 29.743 29.460 -0.063 0.000 1.499 64 W HN 0.829 nan 8.180 nan 0.000 0.600 65 E N 0.403 120.741 120.200 0.229 0.000 7.199 65 E HA -0.204 4.154 4.350 0.012 0.000 0.263 65 E C 0.872 177.506 176.600 0.056 0.000 1.009 65 E CA 0.751 57.209 56.400 0.096 0.000 1.473 65 E CB -0.932 28.769 29.700 0.002 0.000 0.927 65 E HN 0.995 nan 8.360 nan 0.000 0.276 66 S N 4.697 120.438 115.700 0.068 0.000 2.380 66 S HA -0.317 4.160 4.470 0.012 0.000 0.229 66 S C 1.621 176.231 174.600 0.017 0.000 1.043 66 S CA 1.583 59.822 58.200 0.065 0.000 1.038 66 S CB -0.220 63.008 63.200 0.046 0.000 0.872 66 S HN 0.666 nan 8.310 nan 0.000 0.456 67 R N 1.387 121.867 120.500 -0.033 0.000 2.153 67 R HA 0.305 4.653 4.340 0.012 0.000 0.218 67 R C 2.721 178.972 176.300 -0.081 0.000 1.072 67 R CA 0.902 56.959 56.100 -0.073 0.000 0.990 67 R CB -0.605 29.614 30.300 -0.134 0.000 0.889 67 R HN 0.567 nan 8.270 nan 0.000 0.452 68 A N 1.281 124.059 122.820 -0.071 0.000 1.898 68 A HA -0.095 4.233 4.320 0.012 0.000 0.216 68 A C 2.103 179.699 177.584 0.019 0.000 1.181 68 A CA 1.041 53.048 52.037 -0.050 0.000 0.620 68 A CB -0.380 18.566 19.000 -0.089 0.000 0.819 68 A HN 0.153 nan 8.150 nan 0.000 0.442 69 I N -0.468 120.125 120.570 0.038 0.000 2.226 69 I HA -0.327 3.850 4.170 0.012 0.000 0.245 69 I C 2.804 178.992 176.117 0.119 0.000 1.100 69 I CA 1.483 62.855 61.300 0.119 0.000 1.374 69 I CB -0.441 37.639 38.000 0.134 0.000 1.057 69 I HN 0.441 nan 8.210 nan 0.000 0.413 70 Q N 0.582 120.399 119.800 0.030 0.000 2.061 70 Q HA -0.224 4.124 4.340 0.012 0.000 0.204 70 Q C 2.394 178.343 176.000 -0.085 0.000 0.984 70 Q CA 1.774 57.561 55.803 -0.026 0.000 0.846 70 Q CB -0.179 28.525 28.738 -0.057 0.000 0.902 70 Q HN 0.538 nan 8.270 nan 0.000 0.421 71 I N -0.448 120.035 120.570 -0.145 0.000 2.226 71 I HA -0.299 3.878 4.170 0.012 0.000 0.245 71 I C 2.275 178.354 176.117 -0.063 0.000 1.100 71 I CA 1.181 62.300 61.300 -0.302 0.000 1.374 71 I CB -0.340 37.487 38.000 -0.288 0.000 1.057 71 I HN 0.232 nan 8.210 nan 0.000 0.413 72 Y N 1.660 121.936 120.300 -0.039 0.000 2.128 72 Y HA -0.262 4.295 4.550 0.012 0.000 0.284 72 Y C 2.309 178.268 175.900 0.099 0.000 1.154 72 Y CA 1.644 59.774 58.100 0.049 0.000 1.149 72 Y CB -0.337 38.196 38.460 0.122 0.000 0.976 72 Y HN 0.018 nan 8.280 nan 0.000 0.505 73 L N -1.242 120.053 121.223 0.119 0.000 2.042 73 L HA -0.257 4.091 4.340 0.012 0.000 0.210 73 L C 2.348 179.252 176.870 0.057 0.000 1.076 73 L CA 1.359 56.258 54.840 0.100 0.000 0.749 73 L CB -0.805 41.292 42.059 0.063 0.000 0.893 73 L HN 0.140 nan 8.230 nan 0.000 0.432 74 V N -0.327 119.585 119.914 -0.004 0.000 2.307 74 V HA -0.258 3.869 4.120 0.012 0.000 0.245 74 V C 2.354 178.458 176.094 0.016 0.000 1.045 74 V CA 1.785 64.093 62.300 0.012 0.000 1.024 74 V CB -0.498 31.318 31.823 -0.011 0.000 0.651 74 V HN 0.451 nan 8.190 nan 0.000 0.449 75 E N -0.166 120.023 120.200 -0.019 0.000 2.110 75 E HA -0.251 4.106 4.350 0.012 0.000 0.193 75 E C 2.229 178.737 176.600 -0.152 0.000 0.988 75 E CA 1.344 57.723 56.400 -0.034 0.000 0.804 75 E CB -0.043 29.657 29.700 -0.000 0.000 0.745 75 E HN 0.524 nan 8.360 nan 0.000 0.458 76 K N -0.581 119.646 120.400 -0.287 0.000 2.168 76 K HA -0.023 4.304 4.320 0.012 0.000 0.201 76 K C 1.366 177.715 176.600 -0.419 0.000 1.049 76 K CA 0.607 56.608 56.287 -0.475 0.000 0.974 76 K CB 0.277 32.262 32.500 -0.857 0.000 0.792 76 K HN 0.055 nan 8.250 nan 0.000 0.463 77 Y N -1.111 119.162 120.300 -0.046 0.000 2.539 77 Y HA 0.230 4.787 4.550 0.012 0.000 0.284 77 Y C 2.213 178.185 175.900 0.119 0.000 1.134 77 Y CA 0.483 58.620 58.100 0.062 0.000 1.251 77 Y CB -0.137 38.290 38.460 -0.055 0.000 1.260 77 Y HN 0.120 nan 8.280 nan 0.000 0.528 78 G N 0.157 109.066 108.800 0.180 0.000 2.432 78 G HA2 -0.220 3.748 3.960 0.012 0.000 0.219 78 G HA3 -0.220 3.748 3.960 0.012 0.000 0.219 78 G C 1.778 176.734 174.900 0.093 0.000 1.135 78 G CA 0.898 46.066 45.100 0.113 0.000 0.767 78 G HN 0.409 nan 8.290 nan 0.000 0.550 79 A N 0.126 122.975 122.820 0.049 0.000 2.178 79 A HA -0.032 4.296 4.320 0.012 0.000 0.218 79 A C 1.917 179.444 177.584 -0.096 0.000 1.157 79 A CA 1.087 53.098 52.037 -0.044 0.000 0.689 79 A CB -0.629 18.299 19.000 -0.120 0.000 0.787 79 A HN 0.556 nan 8.150 nan 0.000 0.465 80 H N -1.123 117.931 119.070 -0.028 0.000 2.524 80 H HA -0.042 4.521 4.556 0.011 0.000 0.282 80 H C -0.220 175.102 175.328 -0.011 0.000 1.016 80 H CA 1.169 57.205 56.048 -0.021 0.000 1.270 80 H CB 0.333 30.089 29.762 -0.010 0.000 1.394 80 H HN 0.428 nan 8.280 nan 0.000 0.568 81 D N 0.013 120.470 120.400 0.094 0.000 2.438 81 D HA 0.266 4.913 4.640 0.012 0.000 0.257 81 D C 0.961 177.275 176.300 0.023 0.000 1.148 81 D CA -0.212 53.818 54.000 0.050 0.000 0.902 81 D CB 0.756 41.585 40.800 0.049 0.000 1.062 81 D HN 0.097 nan 8.370 nan 0.000 0.518 82 A N 3.429 126.251 122.820 0.005 0.000 1.892 82 A HA -0.222 4.105 4.320 0.012 0.000 0.218 82 A C 1.646 179.229 177.584 -0.003 0.000 1.188 82 A CA 1.569 53.601 52.037 -0.008 0.000 0.631 82 A CB -0.132 18.857 19.000 -0.019 0.000 0.822 82 A HN 0.472 nan 8.150 nan 0.000 0.447 83 D N -0.573 119.827 120.400 -0.001 0.000 2.117 83 D HA -0.124 4.523 4.640 0.012 0.000 0.197 83 D C 1.845 178.147 176.300 0.003 0.000 0.987 83 D CA 1.308 55.307 54.000 -0.001 0.000 0.829 83 D CB -0.508 40.291 40.800 -0.001 0.000 0.961 83 D HN 0.369 nan 8.370 nan 0.000 0.460 84 L N 0.923 122.151 121.223 0.008 0.000 2.012 84 L HA -0.149 4.199 4.340 0.012 0.000 0.210 84 L C 2.076 178.959 176.870 0.022 0.000 1.073 84 L CA 2.103 56.950 54.840 0.011 0.000 0.748 84 L CB -0.804 41.265 42.059 0.017 0.000 0.891 84 L HN 0.002 nan 8.230 nan 0.000 0.431 85 A N -0.763 122.075 122.820 0.031 0.000 1.933 85 A HA -0.254 4.074 4.320 0.012 0.000 0.218 85 A C 2.255 179.873 177.584 0.056 0.000 1.175 85 A CA 1.760 53.829 52.037 0.054 0.000 0.628 85 A CB -0.753 18.275 19.000 0.046 0.000 0.814 85 A HN 0.611 nan 8.150 nan 0.000 0.444 86 E N 0.094 120.305 120.200 0.019 0.000 2.150 86 E HA -0.124 4.233 4.350 0.012 0.000 0.193 86 E C 2.121 178.721 176.600 -0.001 0.000 0.985 86 E CA 1.242 57.641 56.400 -0.003 0.000 0.814 86 E CB -0.225 29.464 29.700 -0.018 0.000 0.752 86 E HN 0.589 nan 8.360 nan 0.000 0.466 87 R N -0.220 120.280 120.500 0.001 0.000 2.073 87 R HA -0.042 4.305 4.340 0.012 0.000 0.234 87 R C 2.486 178.785 176.300 -0.001 0.000 1.134 87 R CA 1.564 57.657 56.100 -0.012 0.000 0.952 87 R CB -0.417 29.868 30.300 -0.024 0.000 0.850 87 R HN 0.267 nan 8.270 nan 0.000 0.433 88 L N -1.231 120.010 121.223 0.030 0.000 2.217 88 L HA -0.088 4.260 4.340 0.012 0.000 0.211 88 L C 0.476 177.440 176.870 0.156 0.000 1.107 88 L CA 0.688 55.562 54.840 0.057 0.000 0.783 88 L CB 0.172 42.261 42.059 0.050 0.000 0.919 88 L HN 0.197 nan 8.230 nan 0.000 0.442 89 Y N 0.718 121.001 120.300 -0.029 0.000 2.542 89 Y HA 0.311 4.867 4.550 0.010 0.000 0.316 89 Y C -2.571 173.302 175.900 -0.045 0.000 1.107 89 Y CA -3.482 54.599 58.100 -0.032 0.000 1.233 89 Y CB 0.298 38.753 38.460 -0.008 0.000 1.111 89 Y HN -0.142 nan 8.280 nan 0.000 0.613 90 P HA 0.040 nan 4.420 nan 0.000 0.266 90 P C 0.631 177.764 177.300 -0.279 0.000 1.195 90 P CA 0.674 63.683 63.100 -0.153 0.000 0.768 90 P CB 1.337 32.975 31.700 -0.104 0.000 0.838 91 S N 0.352 115.928 115.700 -0.206 0.000 2.478 91 S HA -0.052 4.426 4.470 0.012 0.000 0.222 91 S C 0.607 175.106 174.600 -0.168 0.000 1.008 91 S CA 0.052 58.122 58.200 -0.216 0.000 0.928 91 S CB -0.735 62.382 63.200 -0.139 0.000 0.781 91 S HN 0.502 nan 8.310 nan 0.000 0.518 92 D N 3.550 123.872 120.400 -0.130 0.000 2.531 92 D HA 0.136 4.783 4.640 0.012 0.000 0.239 92 D C -1.554 174.678 176.300 -0.114 0.000 1.144 92 D CA -1.305 52.635 54.000 -0.099 0.000 0.869 92 D CB 0.884 41.638 40.800 -0.077 0.000 1.160 92 D HN 0.005 nan 8.370 nan 0.000 0.484 93 P HA -0.180 nan 4.420 nan 0.000 0.216 93 P C 1.126 178.382 177.300 -0.073 0.000 1.153 93 P CA 1.281 64.336 63.100 -0.075 0.000 0.858 93 P CB 0.173 31.847 31.700 -0.044 0.000 0.789 94 R N -0.799 119.662 120.500 -0.064 0.000 2.062 94 R HA -0.047 4.301 4.340 0.012 0.000 0.231 94 R C 2.461 178.715 176.300 -0.077 0.000 1.136 94 R CA 1.141 57.205 56.100 -0.059 0.000 0.948 94 R CB -0.397 29.875 30.300 -0.048 0.000 0.845 94 R HN 0.099 nan 8.270 nan 0.000 0.430 95 R N 0.467 120.915 120.500 -0.086 0.000 2.083 95 R HA -0.151 4.196 4.340 0.012 0.000 0.237 95 R C 2.226 178.440 176.300 -0.143 0.000 1.137 95 R CA 1.319 57.362 56.100 -0.096 0.000 0.951 95 R CB -0.572 29.676 30.300 -0.087 0.000 0.851 95 R HN 0.244 nan 8.270 nan 0.000 0.434 96 R N 0.567 120.941 120.500 -0.210 0.000 2.096 96 R HA -0.063 4.285 4.340 0.012 0.000 0.235 96 R C 2.148 178.230 176.300 -0.364 0.000 1.127 96 R CA 1.385 57.263 56.100 -0.369 0.000 0.968 96 R CB -0.201 29.812 30.300 -0.478 0.000 0.861 96 R HN 0.226 nan 8.270 nan 0.000 0.440 97 A N 0.112 122.835 122.820 -0.162 0.000 1.933 97 A HA -0.110 4.218 4.320 0.012 0.000 0.218 97 A C 2.190 179.767 177.584 -0.011 0.000 1.175 97 A CA 1.642 53.664 52.037 -0.024 0.000 0.628 97 A CB -0.439 18.561 19.000 0.000 0.000 0.814 97 A HN 0.222 nan 8.150 nan 0.000 0.444 98 V N -0.454 119.421 119.914 -0.066 0.000 2.307 98 V HA -0.214 3.913 4.120 0.012 0.000 0.245 98 V C 2.540 178.609 176.094 -0.043 0.000 1.045 98 V CA 1.809 64.062 62.300 -0.077 0.000 1.024 98 V CB -0.970 30.792 31.823 -0.102 0.000 0.651 98 V HN 0.355 nan 8.190 nan 0.000 0.449 99 V N 0.154 120.041 119.914 -0.044 0.000 2.282 99 V HA -0.368 3.760 4.120 0.012 0.000 0.249 99 V C 2.302 178.478 176.094 0.135 0.000 1.057 99 V CA 2.626 64.938 62.300 0.021 0.000 1.032 99 V CB -1.000 30.833 31.823 0.016 0.000 0.645 99 V HN 0.661 nan 8.190 nan 0.000 0.447 100 H N -0.967 118.197 119.070 0.156 0.000 2.319 100 H HA -0.205 4.359 4.556 0.013 0.000 0.299 100 H C 2.525 178.043 175.328 0.315 0.000 1.092 100 H CA 1.524 57.716 56.048 0.241 0.000 1.302 100 H CB -0.001 29.934 29.762 0.289 0.000 1.373 100 H HN 0.335 nan 8.280 nan 0.000 0.497 101 Q N 1.106 121.095 119.800 0.315 0.000 2.084 101 Q HA -0.173 4.174 4.340 0.012 0.000 0.202 101 Q C 2.072 178.201 176.000 0.214 0.000 0.978 101 Q CA 1.195 57.134 55.803 0.227 0.000 0.844 101 Q CB 0.097 28.850 28.738 0.025 0.000 0.898 101 Q HN 0.380 nan 8.270 nan 0.000 0.426 102 R N 0.257 120.821 120.500 0.107 0.000 2.092 102 R HA -0.038 4.310 4.340 0.012 0.000 0.231 102 R C 2.492 178.941 176.300 0.248 0.000 1.119 102 R CA 0.667 56.844 56.100 0.127 0.000 0.970 102 R CB -0.916 29.395 30.300 0.018 0.000 0.864 102 R HN 0.338 nan 8.270 nan 0.000 0.440 103 L N -0.603 120.726 121.223 0.176 0.000 2.046 103 L HA -0.130 4.217 4.340 0.012 0.000 0.208 103 L C 2.294 179.169 176.870 0.008 0.000 1.077 103 L CA 1.343 56.217 54.840 0.057 0.000 0.747 103 L CB -0.457 41.572 42.059 -0.051 0.000 0.896 103 L HN 0.031 nan 8.230 nan 0.000 0.432 104 F N -1.061 118.982 119.950 0.155 0.000 2.186 104 F HA -0.254 4.280 4.527 0.013 0.000 0.299 104 F C 2.361 178.262 175.800 0.167 0.000 1.090 104 F CA 1.402 59.482 58.000 0.132 0.000 1.307 104 F CB -0.470 38.593 39.000 0.106 0.000 1.019 104 F HN -0.020 nan 8.300 nan 0.000 0.489 105 F N 1.379 121.476 119.950 0.244 0.000 2.095 105 F HA -0.267 4.266 4.527 0.011 0.000 0.298 105 F C 2.202 178.116 175.800 0.189 0.000 1.104 105 F CA 2.050 60.169 58.000 0.198 0.000 1.232 105 F CB -0.708 38.409 39.000 0.195 0.000 0.987 105 F HN -0.022 nan 8.300 nan 0.000 0.475 106 D N -0.114 120.376 120.400 0.151 0.000 2.092 106 D HA -0.205 4.442 4.640 0.012 0.000 0.193 106 D C 2.373 178.693 176.300 0.033 0.000 0.994 106 D CA 1.740 55.759 54.000 0.032 0.000 0.828 106 D CB -0.611 40.268 40.800 0.132 0.000 0.963 106 D HN 0.220 nan 8.370 nan 0.000 0.450 107 V N -0.153 119.803 119.914 0.069 0.000 2.358 107 V HA -0.068 4.060 4.120 0.012 0.000 0.246 107 V C 2.031 178.208 176.094 0.139 0.000 1.047 107 V CA 2.243 64.608 62.300 0.108 0.000 1.035 107 V CB -0.355 31.505 31.823 0.062 0.000 0.658 107 V HN 0.350 nan 8.190 nan 0.000 0.452 108 A N -2.009 120.878 122.820 0.111 0.000 2.220 108 A HA 0.296 4.623 4.320 0.012 0.000 0.211 108 A C 1.781 179.392 177.584 0.044 0.000 1.176 108 A CA 1.151 53.255 52.037 0.112 0.000 0.834 108 A CB 0.376 19.471 19.000 0.159 0.000 0.868 108 A HN 0.426 nan 8.150 nan 0.000 0.488 109 V N -1.695 118.168 119.914 -0.084 0.000 3.278 109 V HA 0.095 4.222 4.120 0.012 0.000 0.215 109 V C 1.960 177.921 176.094 -0.222 0.000 1.287 109 V CA 0.684 62.884 62.300 -0.167 0.000 1.302 109 V CB -0.588 31.081 31.823 -0.256 0.000 1.228 109 V HN 0.366 nan 8.190 nan 0.000 0.523 110 L N -0.373 120.568 121.223 -0.470 0.000 2.005 110 L HA -0.085 4.262 4.340 0.012 0.000 0.207 110 L C 2.323 179.283 176.870 0.151 0.000 1.072 110 L CA 2.341 57.053 54.840 -0.214 0.000 0.744 110 L CB -0.695 41.176 42.059 -0.314 0.000 0.895 110 L HN 0.478 nan 8.230 nan 0.000 0.433 111 Y N -0.475 119.853 120.300 0.046 0.000 2.263 111 Y HA -0.221 4.336 4.550 0.011 0.000 0.292 111 Y C 2.701 178.708 175.900 0.178 0.000 1.130 111 Y CA 1.813 59.995 58.100 0.138 0.000 1.179 111 Y CB -0.150 38.362 38.460 0.088 0.000 0.998 111 Y HN 0.394 nan 8.280 nan 0.000 0.532 112 Q N 0.856 120.737 119.800 0.134 0.000 2.061 112 Q HA -0.203 4.144 4.340 0.012 0.000 0.204 112 Q C 2.118 178.119 176.000 0.001 0.000 0.984 112 Q CA 2.178 58.026 55.803 0.075 0.000 0.846 112 Q CB -0.224 28.569 28.738 0.092 0.000 0.902 112 Q HN 0.443 nan 8.270 nan 0.000 0.421 113 R N -1.118 119.391 120.500 0.014 0.000 2.153 113 R HA -0.014 4.334 4.340 0.012 0.000 0.218 113 R C 2.128 178.402 176.300 -0.044 0.000 1.072 113 R CA 0.846 56.941 56.100 -0.007 0.000 0.990 113 R CB -0.372 29.930 30.300 0.003 0.000 0.889 113 R HN 0.312 nan 8.270 nan 0.000 0.452 114 F N 1.714 121.542 119.950 -0.203 0.000 2.075 114 F HA -0.196 4.339 4.527 0.015 0.000 0.297 114 F C 2.286 177.859 175.800 -0.378 0.000 1.113 114 F CA 1.614 59.385 58.000 -0.383 0.000 1.218 114 F CB -0.329 38.262 39.000 -0.681 0.000 0.984 114 F HN -0.030 nan 8.300 nan 0.000 0.472 115 A N 0.116 122.727 122.820 -0.347 0.000 1.908 115 A HA -0.221 4.106 4.320 0.012 0.000 0.218 115 A C 2.084 179.526 177.584 -0.236 0.000 1.181 115 A CA 1.958 53.797 52.037 -0.329 0.000 0.627 115 A CB -0.975 17.991 19.000 -0.057 0.000 0.818 115 A HN 0.597 nan 8.150 nan 0.000 0.445 116 E N -2.082 118.029 120.200 -0.149 0.000 2.153 116 E HA -0.188 4.169 4.350 0.012 0.000 0.194 116 E C 1.794 178.305 176.600 -0.149 0.000 0.988 116 E CA 1.420 57.763 56.400 -0.094 0.000 0.811 116 E CB -0.224 29.452 29.700 -0.041 0.000 0.746 116 E HN 0.814 nan 8.360 nan 0.000 0.466 117 Y N -0.890 119.169 120.300 -0.401 0.000 2.314 117 Y HA -0.100 4.457 4.550 0.012 0.000 0.294 117 Y C 1.241 176.733 175.900 -0.681 0.000 1.119 117 Y CA 1.193 58.973 58.100 -0.534 0.000 1.179 117 Y CB 0.119 38.189 38.460 -0.650 0.000 1.025 117 Y HN 0.006 nan 8.280 nan 0.000 0.541 118 Y N -1.897 117.947 120.300 -0.761 0.000 2.509 118 Y HA 0.131 4.688 4.550 0.013 0.000 0.270 118 Y C 0.016 175.547 175.900 -0.616 0.000 1.103 118 Y CA -0.070 57.501 58.100 -0.882 0.000 1.278 118 Y CB 0.215 37.889 38.460 -1.311 0.000 1.087 118 Y HN -0.090 nan 8.280 nan 0.000 0.542 131 D N 3.378 123.779 120.400 0.001 0.000 2.417 131 D HA 0.318 4.966 4.640 0.012 0.000 0.250 131 D C -0.224 176.150 176.300 0.124 0.000 1.166 131 D CA -1.249 52.785 54.000 0.057 0.000 0.881 131 D CB 1.785 42.598 40.800 0.022 0.000 1.164 131 D HN 0.114 nan 8.370 nan 0.000 0.467 132 P HA -0.103 nan 4.420 nan 0.000 0.216 132 P C 1.301 178.603 177.300 0.003 0.000 1.153 132 P CA 1.136 64.254 63.100 0.029 0.000 0.848 132 P CB 0.056 31.765 31.700 0.015 0.000 0.787 133 G N 0.256 109.060 108.800 0.007 0.000 2.402 133 G HA2 -0.194 3.774 3.960 0.012 0.000 0.216 133 G HA3 -0.194 3.774 3.960 0.012 0.000 0.216 133 G C 1.817 176.707 174.900 -0.016 0.000 1.162 133 G CA 0.258 45.355 45.100 -0.006 0.000 0.777 133 G HN 0.118 nan 8.290 nan 0.000 0.539 134 R N -0.242 120.268 120.500 0.015 0.000 2.092 134 R HA 0.034 4.381 4.340 0.012 0.000 0.231 134 R C 2.432 178.673 176.300 -0.098 0.000 1.119 134 R CA 0.663 56.778 56.100 0.024 0.000 0.970 134 R CB -1.060 29.308 30.300 0.114 0.000 0.864 134 R HN 0.430 nan 8.270 nan 0.000 0.440 135 L N 1.322 122.431 121.223 -0.192 0.000 2.017 135 L HA -0.153 4.194 4.340 0.012 0.000 0.208 135 L C 2.539 179.233 176.870 -0.293 0.000 1.073 135 L CA 1.845 56.347 54.840 -0.563 0.000 0.745 135 L CB -0.551 41.256 42.059 -0.421 0.000 0.894 135 L HN -0.046 nan 8.230 nan 0.000 0.432 136 R N -0.533 119.876 120.500 -0.151 0.000 2.083 136 R HA -0.163 4.185 4.340 0.012 0.000 0.237 136 R C 2.536 178.765 176.300 -0.118 0.000 1.137 136 R CA 2.042 58.081 56.100 -0.102 0.000 0.951 136 R CB -1.229 29.035 30.300 -0.060 0.000 0.851 136 R HN 0.518 nan 8.270 nan 0.000 0.434 137 S N -0.563 115.074 115.700 -0.105 0.000 2.368 137 S HA -0.175 4.303 4.470 0.012 0.000 0.225 137 S C 1.946 176.474 174.600 -0.120 0.000 1.030 137 S CA 1.601 59.748 58.200 -0.088 0.000 0.999 137 S CB -0.301 62.872 63.200 -0.045 0.000 0.844 137 S HN 0.534 nan 8.310 nan 0.000 0.459 138 M N 0.727 120.232 119.600 -0.159 0.000 2.117 138 M HA -0.097 4.391 4.480 0.012 0.000 0.262 138 M C 1.960 178.137 176.300 -0.206 0.000 1.065 138 M CA 1.777 56.982 55.300 -0.158 0.000 1.114 138 M CB -0.268 32.184 32.600 -0.246 0.000 1.361 138 M HN 0.367 nan 8.290 nan 0.000 0.408 139 E N -0.225 119.845 120.200 -0.215 0.000 2.110 139 E HA -0.279 4.078 4.350 0.012 0.000 0.193 139 E C 1.990 178.420 176.600 -0.284 0.000 0.988 139 E CA 1.365 57.657 56.400 -0.180 0.000 0.804 139 E CB -0.247 29.466 29.700 0.022 0.000 0.745 139 E HN 0.645 nan 8.360 nan 0.000 0.458 140 Q N 0.533 120.155 119.800 -0.297 0.000 2.096 140 Q HA -0.214 4.133 4.340 0.012 0.000 0.204 140 Q C 2.133 177.685 176.000 -0.745 0.000 0.982 140 Q CA 1.514 57.006 55.803 -0.518 0.000 0.850 140 Q CB -0.107 28.366 28.738 -0.442 0.000 0.901 140 Q HN 0.253 nan 8.270 nan 0.000 0.422 141 A N 0.603 123.197 122.820 -0.378 0.000 1.902 141 A HA -0.151 4.176 4.320 0.012 0.000 0.217 141 A C 2.033 179.509 177.584 -0.180 0.000 1.181 141 A CA 1.133 53.110 52.037 -0.100 0.000 0.623 141 A CB -0.655 18.321 19.000 -0.040 0.000 0.818 141 A HN 0.443 nan 8.150 nan 0.000 0.443 142 L N -0.929 120.009 121.223 -0.475 0.000 2.083 142 L HA -0.187 4.161 4.340 0.012 0.000 0.209 142 L C 2.650 179.014 176.870 -0.844 0.000 1.083 142 L CA 1.656 56.019 54.840 -0.795 0.000 0.752 142 L CB -0.387 40.898 42.059 -1.290 0.000 0.899 142 L HN 0.439 nan 8.230 nan 0.000 0.433 143 E N 0.401 120.164 120.200 -0.729 0.000 2.106 143 E HA -0.200 4.158 4.350 0.012 0.000 0.192 143 E C 2.016 178.415 176.600 -0.334 0.000 0.984 143 E CA 1.467 57.628 56.400 -0.397 0.000 0.806 143 E CB -0.302 29.250 29.700 -0.247 0.000 0.750 143 E HN 0.395 nan 8.360 nan 0.000 0.458 144 F N -0.253 119.470 119.950 -0.378 0.000 2.069 144 F HA -0.223 4.310 4.527 0.010 0.000 0.298 144 F C 2.226 177.287 175.800 -1.232 0.000 1.113 144 F CA 0.615 58.178 58.000 -0.729 0.000 1.214 144 F CB -0.404 38.297 39.000 -0.498 0.000 0.978 144 F HN 0.156 nan 8.300 nan 0.000 0.474 145 L N 0.997 121.902 121.223 -0.529 0.000 2.042 145 L HA -0.259 4.088 4.340 0.012 0.000 0.210 145 L C 1.893 178.568 176.870 -0.325 0.000 1.076 145 L CA 1.855 56.435 54.840 -0.433 0.000 0.749 145 L CB -1.100 40.870 42.059 -0.147 0.000 0.893 145 L HN 0.036 nan 8.230 nan 0.000 0.432 146 N N -1.522 117.025 118.700 -0.255 0.000 2.149 146 N HA -0.187 4.560 4.740 0.012 0.000 0.188 146 N C 1.660 177.120 175.510 -0.083 0.000 1.019 146 N CA 1.962 54.957 53.050 -0.091 0.000 0.857 146 N CB -0.163 38.348 38.487 0.039 0.000 0.997 146 N HN 0.421 nan 8.380 nan 0.000 0.426 147 T N -0.493 113.959 114.554 -0.170 0.000 2.812 147 T HA -0.014 4.343 4.350 0.012 0.000 0.264 147 T C 1.541 176.247 174.700 0.011 0.000 1.042 147 T CA 0.968 63.013 62.100 -0.092 0.000 1.140 147 T CB -0.473 68.332 68.868 -0.106 0.000 0.870 147 T HN 0.261 nan 8.240 nan 0.000 0.445 148 F N 0.875 120.758 119.950 -0.111 0.000 2.161 148 F HA -0.037 4.495 4.527 0.009 0.000 0.300 148 F C 1.886 177.610 175.800 -0.126 0.000 1.089 148 F CA 0.486 58.391 58.000 -0.158 0.000 1.282 148 F CB -0.360 38.476 39.000 -0.273 0.000 1.010 148 F HN 0.094 nan 8.300 nan 0.000 0.485 149 L N -0.130 121.125 121.223 0.053 0.000 2.591 149 L HA 0.008 4.356 4.340 0.012 0.000 0.228 149 L C 0.473 177.361 176.870 0.030 0.000 1.133 149 L CA -0.116 54.728 54.840 0.007 0.000 0.880 149 L CB -0.358 41.677 42.059 -0.041 0.000 1.033 149 L HN -0.076 nan 8.230 nan 0.000 0.450 150 E N 1.057 121.279 120.200 0.036 0.000 2.328 150 E HA 0.197 4.554 4.350 0.012 0.000 0.265 150 E C 1.146 177.764 176.600 0.030 0.000 1.057 150 E CA 0.719 57.140 56.400 0.035 0.000 0.916 150 E CB 0.147 29.868 29.700 0.034 0.000 0.993 150 E HN 0.285 nan 8.360 nan 0.000 0.446 151 G N 3.959 112.773 108.800 0.024 0.000 2.153 151 G HA2 -0.244 3.723 3.960 0.012 0.000 0.252 151 G HA3 -0.244 3.723 3.960 0.012 0.000 0.252 151 G C -0.248 174.658 174.900 0.011 0.000 0.994 151 G CA 0.357 45.468 45.100 0.017 0.000 0.698 151 G HN 0.493 nan 8.290 nan 0.000 0.521 152 E N -0.896 119.310 120.200 0.010 0.000 2.234 152 E HA 0.369 4.726 4.350 0.012 0.000 0.266 152 E C 0.793 177.371 176.600 -0.037 0.000 0.877 152 E CA -0.772 55.628 56.400 -0.001 0.000 0.758 152 E CB 1.600 31.311 29.700 0.018 0.000 1.170 152 E HN 0.288 nan 8.360 nan 0.000 0.415 153 Q N 1.599 121.318 119.800 -0.136 0.000 2.119 153 Q HA -0.056 4.291 4.340 0.012 0.000 0.201 153 Q C -0.243 175.474 176.000 -0.471 0.000 0.972 153 Q CA 1.502 57.067 55.803 -0.396 0.000 0.847 153 Q CB 0.299 28.628 28.738 -0.683 0.000 0.903 153 Q HN 0.448 nan 8.270 nan 0.000 0.433 154 Y N -2.276 118.151 120.300 0.212 0.000 2.570 154 Y HA 0.184 4.727 4.550 -0.012 0.000 0.345 154 Y C 0.922 176.863 175.900 0.068 0.000 1.014 154 Y CA -0.916 57.337 58.100 0.255 0.000 1.063 154 Y CB 1.295 39.884 38.460 0.214 0.000 1.272 154 Y HN -0.225 nan 8.280 nan 0.000 0.477 155 V N -1.225 118.788 119.914 0.165 0.000 2.515 155 V HA -0.095 4.032 4.120 0.012 0.000 0.250 155 V C 1.219 177.289 176.094 -0.041 0.000 1.058 155 V CA 1.975 64.228 62.300 -0.079 0.000 1.064 155 V CB -0.872 30.840 31.823 -0.184 0.000 0.675 155 V HN 0.798 nan 8.190 nan 0.000 0.461 156 A N -0.554 122.286 122.820 0.034 0.000 2.535 156 A HA 0.673 5.000 4.320 0.012 0.000 0.273 156 A C 1.239 178.830 177.584 0.012 0.000 1.267 156 A CA 0.624 52.649 52.037 -0.021 0.000 0.940 156 A CB -0.776 18.221 19.000 -0.005 0.000 1.101 156 A HN 1.774 nan 8.150 nan 0.000 0.521 157 G N -0.915 107.925 108.800 0.067 0.000 2.642 157 G HA2 0.421 4.388 3.960 0.012 0.000 0.231 157 G HA3 0.421 4.388 3.960 0.012 0.000 0.231 157 G C 0.927 175.920 174.900 0.156 0.000 1.338 157 G CA 0.054 45.210 45.100 0.093 0.000 0.883 157 G HN 2.585 nan 8.290 nan 0.000 0.570 158 G N -2.216 106.661 108.800 0.129 0.000 2.707 158 G HA2 0.275 4.242 3.960 0.012 0.000 0.686 158 G HA3 0.275 4.242 3.960 0.012 0.000 0.686 158 G C 0.017 175.055 174.900 0.230 0.000 1.315 158 G CA 0.706 45.883 45.100 0.130 0.000 0.832 158 G HN 1.345 nan 8.290 nan 0.000 0.573 159 D N 0.509 121.007 120.400 0.163 0.000 2.360 159 D HA 0.182 4.830 4.640 0.012 0.000 0.210 159 D C 0.414 176.854 176.300 0.233 0.000 1.047 159 D CA 0.980 55.104 54.000 0.207 0.000 0.854 159 D CB 0.360 41.226 40.800 0.110 0.000 0.936 159 D HN 0.499 nan 8.370 nan 0.000 0.514 160 D N -0.047 120.353 120.400 -0.000 0.000 2.596 160 D HA 0.260 4.907 4.640 0.012 0.000 0.234 160 D C -2.720 173.088 176.300 -0.822 0.000 1.181 160 D CA -1.516 52.281 54.000 -0.339 0.000 0.856 160 D CB 2.690 43.401 40.800 -0.149 0.000 1.498 160 D HN -0.248 nan 8.370 nan 0.000 0.446 161 P HA 0.052 nan 4.420 nan 0.000 0.266 161 P C -0.020 177.135 177.300 -0.241 0.000 1.195 161 P CA 0.140 62.836 63.100 -0.674 0.000 0.768 161 P CB 0.476 31.960 31.700 -0.360 0.000 0.838 162 T N -0.918 113.586 114.554 -0.082 0.000 2.922 162 T HA 0.401 4.759 4.350 0.012 0.000 0.281 162 T C 1.490 176.221 174.700 0.051 0.000 1.005 162 T CA -0.841 61.264 62.100 0.009 0.000 0.982 162 T CB 0.474 69.373 68.868 0.052 0.000 1.158 162 T HN 0.354 nan 8.240 nan 0.000 0.566 163 I N -0.808 119.799 120.570 0.061 0.000 2.454 163 I HA 0.056 4.234 4.170 0.012 0.000 0.254 163 I C 2.547 178.712 176.117 0.080 0.000 1.156 163 I CA 1.306 62.633 61.300 0.044 0.000 1.433 163 I CB -0.973 37.015 38.000 -0.020 0.000 1.082 163 I HN 0.664 nan 8.210 nan 0.000 0.432 164 A N 1.754 124.638 122.820 0.106 0.000 1.902 164 A HA -0.215 4.112 4.320 0.012 0.000 0.217 164 A C 2.041 179.744 177.584 0.198 0.000 1.181 164 A CA 2.070 54.186 52.037 0.131 0.000 0.623 164 A CB -0.753 18.316 19.000 0.114 0.000 0.818 164 A HN 0.549 nan 8.150 nan 0.000 0.443 165 D N -0.277 120.272 120.400 0.249 0.000 2.123 165 D HA -0.139 4.508 4.640 0.012 0.000 0.196 165 D C 1.777 178.311 176.300 0.390 0.000 0.992 165 D CA 1.290 55.563 54.000 0.455 0.000 0.833 165 D CB -0.171 40.899 40.800 0.449 0.000 0.954 165 D HN 0.297 nan 8.370 nan 0.000 0.455 166 L N 0.819 122.168 121.223 0.210 0.000 2.056 166 L HA -0.115 4.232 4.340 0.012 0.000 0.207 166 L C 2.583 179.545 176.870 0.155 0.000 1.078 166 L CA 1.146 56.074 54.840 0.145 0.000 0.749 166 L CB -0.967 41.134 42.059 0.069 0.000 0.901 166 L HN -0.082 nan 8.230 nan 0.000 0.433 167 S N -0.606 115.179 115.700 0.142 0.000 2.356 167 S HA -0.117 4.360 4.470 0.012 0.000 0.223 167 S C 2.027 176.728 174.600 0.167 0.000 1.032 167 S CA 1.246 59.515 58.200 0.114 0.000 1.005 167 S CB -0.222 63.027 63.200 0.081 0.000 0.867 167 S HN 0.354 nan 8.310 nan 0.000 0.449 168 I N 1.170 121.890 120.570 0.250 0.000 2.546 168 I HA -0.099 4.078 4.170 0.012 0.000 0.255 168 I C 2.142 178.546 176.117 0.477 0.000 1.163 168 I CA 0.606 62.087 61.300 0.301 0.000 1.457 168 I CB -0.258 37.864 38.000 0.204 0.000 1.092 168 I HN 0.301 nan 8.210 nan 0.000 0.434 169 L N 0.624 122.170 121.223 0.539 0.000 2.042 169 L HA -0.243 4.105 4.340 0.012 0.000 0.210 169 L C 2.869 179.891 176.870 0.254 0.000 1.076 169 L CA 1.546 56.618 54.840 0.387 0.000 0.749 169 L CB -0.577 41.605 42.059 0.205 0.000 0.893 169 L HN 0.276 nan 8.230 nan 0.000 0.432 170 A N -0.728 122.204 122.820 0.186 0.000 1.902 170 A HA -0.199 4.128 4.320 0.012 0.000 0.217 170 A C 2.309 179.954 177.584 0.102 0.000 1.181 170 A CA 2.302 54.413 52.037 0.123 0.000 0.623 170 A CB -0.855 18.191 19.000 0.077 0.000 0.818 170 A HN 0.386 nan 8.150 nan 0.000 0.443 171 T N 0.460 115.085 114.554 0.119 0.000 2.674 171 T HA -0.091 4.266 4.350 0.012 0.000 0.265 171 T C 1.796 176.574 174.700 0.130 0.000 1.039 171 T CA 1.437 63.622 62.100 0.142 0.000 1.150 171 T CB -0.274 68.719 68.868 0.209 0.000 0.864 171 T HN 0.291 nan 8.240 nan 0.000 0.427 172 I N 1.715 122.345 120.570 0.100 0.000 2.286 172 I HA -0.090 4.087 4.170 0.012 0.000 0.248 172 I C 2.896 178.894 176.117 -0.198 0.000 1.115 172 I CA 0.900 62.152 61.300 -0.079 0.000 1.392 172 I CB -1.561 36.370 38.000 -0.116 0.000 1.065 172 I HN 0.181 nan 8.210 nan 0.000 0.418 173 A N 0.657 123.443 122.820 -0.057 0.000 1.978 173 A HA -0.192 4.135 4.320 0.012 0.000 0.220 173 A C 2.382 180.005 177.584 0.066 0.000 1.170 173 A CA 2.319 54.416 52.037 0.100 0.000 0.636 173 A CB -0.940 18.200 19.000 0.234 0.000 0.810 173 A HN 0.453 nan 8.150 nan 0.000 0.448 174 T N -1.512 113.031 114.554 -0.018 0.000 2.812 174 T HA -0.111 4.246 4.350 0.012 0.000 0.264 174 T C 1.713 176.290 174.700 -0.204 0.000 1.042 174 T CA 1.475 63.479 62.100 -0.160 0.000 1.140 174 T CB -0.469 68.163 68.868 -0.394 0.000 0.870 174 T HN 0.505 nan 8.240 nan 0.000 0.445 175 Y N 1.661 121.780 120.300 -0.301 0.000 2.081 175 Y HA -0.183 4.375 4.550 0.014 0.000 0.280 175 Y C 2.716 178.673 175.900 0.095 0.000 1.163 175 Y CA 1.580 59.690 58.100 0.018 0.000 1.135 175 Y CB -0.339 38.126 38.460 0.008 0.000 0.970 175 Y HN 0.278 nan 8.280 nan 0.000 0.498 176 E N 0.063 120.386 120.200 0.204 0.000 2.058 176 E HA -0.218 4.139 4.350 0.012 0.000 0.194 176 E C 2.195 178.891 176.600 0.160 0.000 0.997 176 E CA 2.132 58.650 56.400 0.196 0.000 0.801 176 E CB -0.188 29.640 29.700 0.213 0.000 0.746 176 E HN 0.378 nan 8.360 nan 0.000 0.450 177 V N -1.555 118.432 119.914 0.122 0.000 2.667 177 V HA 0.047 4.175 4.120 0.012 0.000 0.252 177 V C 2.160 178.285 176.094 0.051 0.000 1.065 177 V CA 1.427 63.783 62.300 0.092 0.000 1.083 177 V CB -0.495 31.385 31.823 0.094 0.000 0.692 177 V HN 0.300 nan 8.190 nan 0.000 0.468 178 A N 0.434 123.254 122.820 -0.000 0.000 2.172 178 A HA 0.370 4.697 4.320 0.012 0.000 0.216 178 A C 2.160 179.707 177.584 -0.062 0.000 1.154 178 A CA 1.393 53.316 52.037 -0.189 0.000 0.701 178 A CB -0.876 17.708 19.000 -0.692 0.000 0.789 178 A HN 1.786 nan 8.150 nan 0.000 0.465 179 G N -3.141 105.707 108.800 0.081 0.000 2.163 179 G HA2 -0.269 3.699 3.960 0.012 0.000 0.213 179 G HA3 -0.269 3.699 3.960 0.012 0.000 0.213 179 G C 0.028 175.047 174.900 0.199 0.000 0.991 179 G CA 0.063 45.243 45.100 0.135 0.000 0.653 179 G HN 0.605 nan 8.290 nan 0.000 0.518 180 Y N 1.992 122.425 120.300 0.221 0.000 2.526 180 Y HA 0.418 4.974 4.550 0.010 0.000 0.330 180 Y C 0.597 176.630 175.900 0.221 0.000 1.156 180 Y CA 0.079 58.355 58.100 0.292 0.000 1.419 180 Y CB 0.882 39.613 38.460 0.451 0.000 1.250 180 Y HN 0.130 nan 8.280 nan 0.000 0.540 181 D N 6.233 126.394 120.400 -0.398 0.000 2.416 181 D HA 0.034 4.682 4.640 0.012 0.000 0.240 181 D C 0.599 176.975 176.300 0.127 0.000 1.250 181 D CA 0.416 54.336 54.000 -0.133 0.000 0.967 181 D CB 0.120 40.791 40.800 -0.214 0.000 1.059 181 D HN 0.754 nan 8.370 nan 0.000 0.512 182 L N 2.972 124.383 121.223 0.315 0.000 2.275 182 L HA -0.016 4.331 4.340 0.012 0.000 0.215 182 L C 2.318 179.351 176.870 0.273 0.000 1.119 182 L CA 0.485 55.557 54.840 0.386 0.000 0.790 182 L CB -0.098 42.139 42.059 0.296 0.000 0.919 182 L HN 0.274 nan 8.230 nan 0.000 0.443 183 R N -0.057 120.541 120.500 0.163 0.000 2.328 183 R HA -0.079 4.268 4.340 0.012 0.000 0.207 183 R C 2.109 178.421 176.300 0.020 0.000 1.056 183 R CA 0.441 56.601 56.100 0.099 0.000 1.016 183 R CB -0.177 30.164 30.300 0.068 0.000 0.872 183 R HN 0.384 nan 8.270 nan 0.000 0.471 184 R N -0.350 120.126 120.500 -0.040 0.000 2.152 184 R HA -0.096 4.251 4.340 0.012 0.000 0.232 184 R C 0.059 176.067 176.300 -0.486 0.000 1.117 184 R CA 1.048 56.979 56.100 -0.282 0.000 0.981 184 R CB 0.082 30.145 30.300 -0.394 0.000 0.870 184 R HN 0.181 nan 8.270 nan 0.000 0.451 185 Y N 0.416 120.772 120.300 0.092 0.000 2.721 185 Y HA 0.171 4.727 4.550 0.010 0.000 0.328 185 Y C 0.754 176.697 175.900 0.071 0.000 1.003 185 Y CA -0.638 57.497 58.100 0.058 0.000 1.275 185 Y CB 0.951 39.431 38.460 0.032 0.000 1.097 185 Y HN -0.058 nan 8.280 nan 0.000 0.514 186 E N 1.180 121.456 120.200 0.126 0.000 2.085 186 E HA -0.216 4.141 4.350 0.012 0.000 0.194 186 E C 1.181 177.866 176.600 0.141 0.000 0.994 186 E CA 1.253 57.719 56.400 0.109 0.000 0.801 186 E CB 0.144 29.882 29.700 0.063 0.000 0.743 186 E HN 0.668 nan 8.360 nan 0.000 0.453 187 N N 0.469 119.252 118.700 0.139 0.000 2.142 187 N HA -0.119 4.628 4.740 0.012 0.000 0.186 187 N C 2.007 177.644 175.510 0.211 0.000 1.023 187 N CA 0.829 53.964 53.050 0.141 0.000 0.852 187 N CB -0.389 38.152 38.487 0.090 0.000 0.998 187 N HN 0.017 nan 8.380 nan 0.000 0.424 188 V N 1.568 121.609 119.914 0.212 0.000 2.261 188 V HA -0.248 3.879 4.120 0.012 0.000 0.246 188 V C 2.613 178.959 176.094 0.420 0.000 1.047 188 V CA 1.751 64.216 62.300 0.275 0.000 1.015 188 V CB -0.667 31.252 31.823 0.160 0.000 0.642 188 V HN 0.252 nan 8.190 nan 0.000 0.446 189 Q N 0.559 120.555 119.800 0.326 0.000 2.061 189 Q HA -0.224 4.123 4.340 0.012 0.000 0.204 189 Q C 2.374 178.543 176.000 0.282 0.000 0.984 189 Q CA 1.945 57.944 55.803 0.327 0.000 0.846 189 Q CB -0.549 28.331 28.738 0.236 0.000 0.902 189 Q HN 0.453 nan 8.270 nan 0.000 0.421 190 R N -0.587 120.048 120.500 0.225 0.000 2.080 190 R HA -0.195 4.153 4.340 0.012 0.000 0.236 190 R C 2.112 178.526 176.300 0.189 0.000 1.137 190 R CA 2.014 58.213 56.100 0.164 0.000 0.943 190 R CB -1.311 29.069 30.300 0.132 0.000 0.846 190 R HN 0.579 nan 8.270 nan 0.000 0.431 191 W N 0.641 121.995 121.300 0.089 0.000 2.358 191 W HA -0.278 4.398 4.660 0.026 0.000 0.303 191 W C 2.031 178.652 176.519 0.170 0.000 1.208 191 W CA 1.794 59.196 57.345 0.094 0.000 1.274 191 W CB -0.773 28.747 29.460 0.099 0.000 1.138 191 W HN 0.230 nan 8.180 nan 0.000 0.515 192 Y N 2.350 122.631 120.300 -0.031 0.000 2.114 192 Y HA -0.253 4.310 4.550 0.021 0.000 0.284 192 Y C 2.566 178.297 175.900 -0.281 0.000 1.143 192 Y CA 2.782 60.669 58.100 -0.355 0.000 1.135 192 Y CB -1.094 37.407 38.460 0.069 0.000 0.980 192 Y HN 0.387 nan 8.280 nan 0.000 0.499 193 E N -0.103 119.956 120.200 -0.234 0.000 2.072 193 E HA -0.248 4.109 4.350 0.012 0.000 0.191 193 E C 2.463 178.916 176.600 -0.244 0.000 0.985 193 E CA 1.380 57.599 56.400 -0.301 0.000 0.801 193 E CB -0.617 29.007 29.700 -0.128 0.000 0.750 193 E HN 0.462 nan 8.360 nan 0.000 0.452 194 R N 0.591 120.986 120.500 -0.175 0.000 2.062 194 R HA -0.065 4.282 4.340 0.012 0.000 0.229 194 R C 2.179 178.383 176.300 -0.160 0.000 1.128 194 R CA 1.953 57.975 56.100 -0.131 0.000 0.960 194 R CB -0.259 29.995 30.300 -0.076 0.000 0.855 194 R HN 0.194 nan 8.270 nan 0.000 0.432 195 T N 0.141 114.523 114.554 -0.286 0.000 2.821 195 T HA -0.063 4.295 4.350 0.012 0.000 0.267 195 T C 1.866 176.423 174.700 -0.237 0.000 1.046 195 T CA 1.526 63.470 62.100 -0.259 0.000 1.139 195 T CB -0.121 68.408 68.868 -0.564 0.000 0.871 195 T HN 0.222 nan 8.240 nan 0.000 0.454 196 S N 1.304 116.808 115.700 -0.326 0.000 2.419 196 S HA 0.008 4.485 4.470 0.012 0.000 0.233 196 S C 2.454 176.952 174.600 -0.171 0.000 1.016 196 S CA 0.821 58.862 58.200 -0.264 0.000 0.974 196 S CB -0.366 62.587 63.200 -0.412 0.000 0.786 196 S HN 0.607 nan 8.310 nan 0.000 0.492 197 A N 1.262 123.990 122.820 -0.154 0.000 2.016 197 A HA 0.128 4.456 4.320 0.012 0.000 0.217 197 A C 1.985 179.532 177.584 -0.062 0.000 1.162 197 A CA 1.002 52.980 52.037 -0.098 0.000 0.662 197 A CB -0.477 18.472 19.000 -0.086 0.000 0.812 197 A HN 0.683 nan 8.150 nan 0.000 0.450 198 I N -4.464 116.074 120.570 -0.053 0.000 4.187 198 I HA 0.298 4.475 4.170 0.012 0.000 0.326 198 I C -0.235 175.865 176.117 -0.028 0.000 1.302 198 I CA -0.143 61.143 61.300 -0.023 0.000 1.196 198 I CB 0.509 38.517 38.000 0.015 0.000 1.095 198 I HN -0.153 nan 8.210 nan 0.000 0.411 199 V N 4.662 124.551 119.914 -0.043 0.000 2.455 199 V HA 0.300 4.428 4.120 0.012 0.000 0.273 199 V C -2.069 174.002 176.094 -0.038 0.000 1.045 199 V CA -1.220 61.056 62.300 -0.040 0.000 0.976 199 V CB 0.300 32.099 31.823 -0.041 0.000 0.993 199 V HN 0.140 nan 8.190 nan 0.000 0.475 200 P HA 0.222 nan 4.420 nan 0.000 0.264 200 P C 0.941 178.220 177.300 -0.035 0.000 1.193 200 P CA 1.079 64.159 63.100 -0.034 0.000 0.763 200 P CB 0.615 32.294 31.700 -0.035 0.000 0.810 201 G N 2.790 111.571 108.800 -0.032 0.000 2.179 201 G HA2 -0.340 3.628 3.960 0.012 0.000 0.260 201 G HA3 -0.340 3.628 3.960 0.012 0.000 0.260 201 G C 1.108 175.999 174.900 -0.016 0.000 0.977 201 G CA 0.371 45.455 45.100 -0.027 0.000 0.641 201 G HN 0.686 nan 8.290 nan 0.000 0.533 202 A N 0.898 123.704 122.820 -0.023 0.000 2.066 202 A HA 0.179 4.506 4.320 0.012 0.000 0.218 202 A C 2.119 179.691 177.584 -0.020 0.000 1.157 202 A CA 2.074 54.098 52.037 -0.021 0.000 0.670 202 A CB -0.329 18.639 19.000 -0.052 0.000 0.804 202 A HN 0.758 nan 8.150 nan 0.000 0.453 203 D N 0.384 120.770 120.400 -0.024 0.000 2.117 203 D HA -0.197 4.450 4.640 0.012 0.000 0.198 203 D C 1.671 177.980 176.300 0.015 0.000 0.982 203 D CA 1.623 55.613 54.000 -0.016 0.000 0.828 203 D CB -0.487 40.301 40.800 -0.019 0.000 0.967 203 D HN 0.365 nan 8.370 nan 0.000 0.464 204 K N 0.650 121.062 120.400 0.021 0.000 2.148 204 K HA -0.134 4.193 4.320 0.012 0.000 0.204 204 K C 1.897 178.540 176.600 0.072 0.000 1.050 204 K CA 1.024 57.339 56.287 0.046 0.000 0.942 204 K CB -0.229 32.289 32.500 0.030 0.000 0.724 204 K HN 0.080 nan 8.250 nan 0.000 0.446 205 N N -0.191 118.546 118.700 0.062 0.000 2.058 205 N HA -0.154 4.594 4.740 0.012 0.000 0.191 205 N C 1.410 176.991 175.510 0.117 0.000 1.037 205 N CA 2.002 55.106 53.050 0.090 0.000 0.848 205 N CB -0.274 38.263 38.487 0.083 0.000 1.021 205 N HN 0.031 nan 8.380 nan 0.000 0.422 206 V N 0.757 120.733 119.914 0.104 0.000 2.295 206 V HA -0.166 3.961 4.120 0.012 0.000 0.246 206 V C 2.373 178.533 176.094 0.111 0.000 1.049 206 V CA 2.057 64.431 62.300 0.123 0.000 1.024 206 V CB -0.808 31.066 31.823 0.085 0.000 0.648 206 V HN 0.467 nan 8.190 nan 0.000 0.447 207 E N 0.462 120.716 120.200 0.090 0.000 2.058 207 E HA -0.207 4.150 4.350 0.012 0.000 0.194 207 E C 2.282 178.968 176.600 0.144 0.000 0.997 207 E CA 1.545 57.999 56.400 0.091 0.000 0.801 207 E CB -0.484 29.262 29.700 0.076 0.000 0.746 207 E HN 0.576 nan 8.360 nan 0.000 0.450 208 G N 0.563 109.479 108.800 0.194 0.000 2.418 208 G HA2 -0.262 3.705 3.960 0.012 0.000 0.217 208 G HA3 -0.262 3.705 3.960 0.012 0.000 0.217 208 G C 1.651 176.727 174.900 0.295 0.000 1.158 208 G CA 0.979 46.266 45.100 0.310 0.000 0.771 208 G HN 0.426 nan 8.290 nan 0.000 0.545 209 A N 0.602 123.542 122.820 0.200 0.000 1.877 209 A HA -0.040 4.288 4.320 0.012 0.000 0.216 209 A C 2.229 179.901 177.584 0.147 0.000 1.186 209 A CA 2.167 54.307 52.037 0.173 0.000 0.620 209 A CB -0.428 18.661 19.000 0.149 0.000 0.822 209 A HN 0.388 nan 8.150 nan 0.000 0.443 210 K N -0.477 119.993 120.400 0.116 0.000 2.025 210 K HA -0.055 4.272 4.320 0.012 0.000 0.207 210 K C 1.843 178.448 176.600 0.007 0.000 1.049 210 K CA 1.517 57.844 56.287 0.067 0.000 0.933 210 K CB -0.196 32.337 32.500 0.055 0.000 0.714 210 K HN 0.251 nan 8.250 nan 0.000 0.438 211 V N 0.403 120.292 119.914 -0.041 0.000 2.453 211 V HA -0.160 3.968 4.120 0.012 0.000 0.247 211 V C 1.609 177.436 176.094 -0.446 0.000 1.048 211 V CA 1.643 63.767 62.300 -0.294 0.000 1.049 211 V CB -0.347 31.213 31.823 -0.438 0.000 0.672 211 V HN 0.247 nan 8.190 nan 0.000 0.457 212 F N -0.382 119.599 119.950 0.051 0.000 2.680 212 F HA 0.459 4.992 4.527 0.010 0.000 0.290 212 F C 1.753 177.585 175.800 0.053 0.000 1.114 212 F CA 0.250 58.276 58.000 0.044 0.000 1.333 212 F CB -0.403 38.622 39.000 0.043 0.000 1.091 212 F HN 0.143 nan 8.300 nan 0.000 0.606 213 G N 0.000 108.937 108.800 0.228 0.000 5.446 213 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 213 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 213 G CA 0.000 45.212 45.100 0.186 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925