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 1vc8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELGAGGVVF NAKREVLLLR DRMGFWVFPK GHPEPGESLE EAAVREVWEE DATA SEQUENCE TGVRAEVLLP LYPTRYVNPK GVEREVHWFL MRGEGAPRLE EGMTGAGWFS DATA SEQUENCE PEEARALLAF PEDLGLLEVA LERLPL 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.038 0.000 1.302 2 E N 4.112 124.296 120.200 -0.027 0.000 2.176 2 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 2 E C -0.857 175.713 176.600 -0.051 0.000 0.893 2 E CA -0.827 55.582 56.400 0.014 0.000 0.761 2 E CB 2.663 32.432 29.700 0.114 0.000 1.133 2 E HN 0.612 nan 8.360 nan 0.000 0.409 3 L N 1.738 122.947 121.223 -0.024 0.000 2.452 3 L HA 0.426 4.766 4.340 -0.000 0.000 0.267 3 L C 0.742 177.523 176.870 -0.149 0.000 1.188 3 L CA 0.040 54.848 54.840 -0.053 0.000 0.821 3 L CB 0.567 42.613 42.059 -0.023 0.000 1.102 3 L HN 0.641 nan 8.230 nan 0.000 0.470 4 G N 0.513 109.216 108.800 -0.162 0.000 2.619 4 G HA2 0.760 4.720 3.960 -0.000 0.000 0.296 4 G HA3 0.760 4.720 3.960 -0.000 0.000 0.296 4 G C -1.914 172.856 174.900 -0.215 0.000 1.334 4 G CA -0.358 44.590 45.100 -0.252 0.000 0.934 4 G HN 0.783 nan 8.290 nan 0.000 0.476 5 A N -0.318 122.372 122.820 -0.216 0.000 2.437 5 A HA 0.973 5.293 4.320 -0.000 0.000 0.293 5 A C -0.008 177.478 177.584 -0.164 0.000 1.038 5 A CA 0.099 52.054 52.037 -0.137 0.000 0.708 5 A CB 1.700 20.711 19.000 0.018 0.000 1.251 5 A HN 2.030 nan 8.150 nan 0.000 0.409 6 G N -0.174 108.502 108.800 -0.207 0.000 2.721 6 G HA2 0.818 4.778 3.960 -0.000 0.000 0.296 6 G HA3 0.818 4.778 3.960 -0.000 0.000 0.296 6 G C -0.438 174.695 174.900 0.388 0.000 1.383 6 G CA -0.048 45.072 45.100 0.033 0.000 0.788 6 G HN 1.541 nan 8.290 nan 0.000 0.500 7 G N -1.607 107.471 108.800 0.463 0.000 2.612 7 G HA2 0.573 4.533 3.960 -0.000 0.000 0.298 7 G HA3 0.573 4.533 3.960 -0.000 0.000 0.298 7 G C -1.453 173.535 174.900 0.146 0.000 1.336 7 G CA -0.481 44.839 45.100 0.366 0.000 0.953 7 G HN 0.954 nan 8.290 nan 0.000 0.482 8 V N 1.794 121.665 119.914 -0.071 0.000 2.288 8 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 8 V C -0.001 176.026 176.094 -0.110 0.000 1.048 8 V CA -0.536 61.515 62.300 -0.414 0.000 0.842 8 V CB 0.794 32.273 31.823 -0.573 0.000 1.064 8 V HN 0.504 nan 8.190 nan 0.000 0.472 9 V N 5.685 125.541 119.914 -0.096 0.000 2.439 9 V HA 0.531 4.651 4.120 -0.000 0.000 0.282 9 V C -0.388 175.713 176.094 0.012 0.000 1.039 9 V CA -0.428 61.912 62.300 0.067 0.000 0.913 9 V CB 1.258 33.170 31.823 0.149 0.000 0.983 9 V HN 0.589 nan 8.190 nan 0.000 0.460 10 F N 3.631 123.773 119.950 0.320 0.000 2.508 10 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 10 F C 0.492 176.434 175.800 0.237 0.000 1.090 10 F CA -0.740 57.455 58.000 0.325 0.000 0.945 10 F CB 1.802 40.907 39.000 0.175 0.000 1.156 10 F HN 0.654 nan 8.300 nan 0.000 0.463 11 N N 1.290 120.124 118.700 0.223 0.000 2.538 11 N HA 0.456 5.196 4.740 -0.000 0.000 0.292 11 N C 0.667 176.160 175.510 -0.028 0.000 1.262 11 N CA -0.274 52.697 53.050 -0.132 0.000 0.976 11 N CB 0.096 38.111 38.487 -0.786 0.000 1.161 11 N HN 0.558 nan 8.380 nan 0.000 0.598 12 A N -0.629 122.137 122.820 -0.091 0.000 2.070 12 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 12 A C 1.528 179.088 177.584 -0.040 0.000 1.159 12 A CA 1.222 53.231 52.037 -0.046 0.000 0.656 12 A CB -0.678 18.287 19.000 -0.059 0.000 0.800 12 A HN 0.706 nan 8.150 nan 0.000 0.453 13 K N -1.057 119.301 120.400 -0.071 0.000 2.444 13 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 13 K C -0.057 176.564 176.600 0.035 0.000 1.024 13 K CA 0.024 56.288 56.287 -0.038 0.000 1.077 13 K CB 0.099 32.551 32.500 -0.080 0.000 0.833 13 K HN 0.446 nan 8.250 nan 0.000 0.517 14 R N 0.656 121.213 120.500 0.094 0.000 3.656 14 R HA -0.174 4.166 4.340 -0.000 0.000 0.297 14 R C -1.086 175.445 176.300 0.385 0.000 1.166 14 R CA 0.714 56.942 56.100 0.213 0.000 0.799 14 R CB -2.339 28.009 30.300 0.080 0.000 1.285 14 R HN 0.373 nan 8.270 nan 0.000 0.477 15 E N 0.359 120.760 120.200 0.334 0.000 2.248 15 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 15 E C -0.393 176.495 176.600 0.480 0.000 1.008 15 E CA -0.719 55.903 56.400 0.370 0.000 0.856 15 E CB 2.352 32.211 29.700 0.264 0.000 1.120 15 E HN -0.009 nan 8.360 nan 0.000 0.397 16 V N 3.167 123.261 119.914 0.300 0.000 2.547 16 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 16 V C -0.939 175.220 176.094 0.108 0.000 1.040 16 V CA -0.806 61.455 62.300 -0.064 0.000 0.913 16 V CB 1.504 33.118 31.823 -0.348 0.000 0.992 16 V HN 0.477 nan 8.190 nan 0.000 0.449 17 L N 7.570 128.692 121.223 -0.170 0.000 2.281 17 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 17 L C -0.729 176.106 176.870 -0.058 0.000 1.074 17 L CA 0.598 55.159 54.840 -0.464 0.000 0.817 17 L CB 0.342 41.923 42.059 -0.796 0.000 1.168 17 L HN 0.594 nan 8.230 nan 0.000 0.434 18 L N 5.736 127.008 121.223 0.083 0.000 2.341 18 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 18 L C -0.775 176.270 176.870 0.292 0.000 1.009 18 L CA -0.797 54.136 54.840 0.154 0.000 0.819 18 L CB 2.081 44.144 42.059 0.007 0.000 1.323 18 L HN 0.530 nan 8.230 nan 0.000 0.425 19 L N 1.750 123.085 121.223 0.185 0.000 2.381 19 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 19 L C -0.644 176.051 176.870 -0.292 0.000 0.997 19 L CA -0.660 54.188 54.840 0.013 0.000 0.818 19 L CB 2.573 44.625 42.059 -0.010 0.000 1.310 19 L HN 0.593 nan 8.230 nan 0.000 0.416 20 R N 2.262 122.320 120.500 -0.738 0.000 2.265 20 R HA 0.246 4.586 4.340 -0.000 0.000 0.328 20 R C -0.794 175.199 176.300 -0.512 0.000 0.969 20 R CA -0.655 54.792 56.100 -1.089 0.000 0.832 20 R CB 0.930 30.166 30.300 -1.774 0.000 1.139 20 R HN 0.663 nan 8.270 nan 0.000 0.457 21 D N 2.459 122.669 120.400 -0.317 0.000 2.414 21 D HA -0.031 4.609 4.640 -0.000 0.000 0.259 21 D C 0.889 177.085 176.300 -0.173 0.000 1.269 21 D CA -0.536 53.370 54.000 -0.157 0.000 1.028 21 D CB 0.580 41.374 40.800 -0.010 0.000 1.093 21 D HN 0.332 nan 8.370 nan 0.000 0.545 22 R N -0.510 119.932 120.500 -0.096 0.000 2.200 22 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 22 R C 1.556 177.776 176.300 -0.134 0.000 1.127 22 R CA 1.494 57.535 56.100 -0.098 0.000 0.989 22 R CB -0.547 29.725 30.300 -0.046 0.000 0.869 22 R HN 0.645 nan 8.270 nan 0.000 0.459 23 M N -1.142 118.368 119.600 -0.150 0.000 2.431 23 M HA 0.235 4.715 4.480 -0.000 0.000 0.237 23 M C 0.620 176.549 176.300 -0.618 0.000 1.130 23 M CA 0.661 55.786 55.300 -0.292 0.000 1.002 23 M CB 0.780 33.294 32.600 -0.143 0.000 1.524 23 M HN 0.391 nan 8.290 nan 0.000 0.482 24 G N 1.036 109.545 108.800 -0.485 0.000 2.147 24 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 24 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 24 G C -0.382 174.157 174.900 -0.600 0.000 1.005 24 G CA -0.348 44.434 45.100 -0.530 0.000 0.713 24 G HN 0.359 nan 8.290 nan 0.000 0.515 25 F N -0.491 119.292 119.950 -0.279 0.000 2.420 25 F HA 0.671 5.198 4.527 -0.000 0.000 0.342 25 F C 0.462 176.041 175.800 -0.369 0.000 1.113 25 F CA -1.720 56.109 58.000 -0.285 0.000 1.059 25 F CB 0.828 39.725 39.000 -0.172 0.000 1.128 25 F HN 0.096 nan 8.300 nan 0.000 0.475 26 W N 4.509 125.754 121.300 -0.093 0.000 2.345 26 W HA 0.560 5.220 4.660 -0.000 0.000 0.308 26 W C -0.262 176.089 176.519 -0.279 0.000 1.273 26 W CA -0.357 56.858 57.345 -0.216 0.000 1.243 26 W CB 0.907 30.164 29.460 -0.338 0.000 1.260 26 W HN 0.391 nan 8.180 nan 0.000 0.509 27 V N 0.374 120.238 119.914 -0.083 0.000 3.103 27 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 27 V C -1.012 174.929 176.094 -0.255 0.000 1.322 27 V CA -1.759 60.416 62.300 -0.208 0.000 1.063 27 V CB 1.485 33.318 31.823 0.016 0.000 1.090 27 V HN 0.162 nan 8.190 nan 0.000 0.462 28 F N 1.607 121.575 119.950 0.030 0.000 2.397 28 F HA 0.726 5.253 4.527 0.000 0.000 0.331 28 F C -2.041 173.900 175.800 0.234 0.000 1.090 28 F CA -2.468 55.567 58.000 0.058 0.000 1.065 28 F CB 0.833 39.760 39.000 -0.121 0.000 1.184 28 F HN 0.370 nan 8.300 nan 0.000 0.499 29 P HA 0.235 nan 4.420 nan 0.000 0.271 29 P C -1.161 176.331 177.300 0.321 0.000 1.216 29 P CA -0.267 62.995 63.100 0.271 0.000 0.771 29 P CB 1.199 33.001 31.700 0.169 0.000 0.864 30 K N 1.157 121.677 120.400 0.201 0.000 2.658 30 K HA 0.848 5.168 4.320 -0.000 0.000 0.293 30 K C -1.072 175.545 176.600 0.029 0.000 1.026 30 K CA -0.813 55.519 56.287 0.075 0.000 0.871 30 K CB 0.772 33.238 32.500 -0.056 0.000 1.524 30 K HN 0.591 nan 8.250 nan 0.000 0.400 31 G N -0.299 108.478 108.800 -0.038 0.000 2.488 31 G HA2 0.380 4.340 3.960 -0.000 0.000 0.301 31 G HA3 0.380 4.340 3.960 -0.000 0.000 0.301 31 G C -1.757 173.092 174.900 -0.085 0.000 1.339 31 G CA -0.958 44.125 45.100 -0.027 0.000 0.803 31 G HN 0.665 nan 8.290 nan 0.000 0.482 32 H N 0.880 119.948 119.070 -0.004 0.000 2.683 32 H HA 0.422 4.978 4.556 -0.000 0.000 0.339 32 H C -1.942 173.379 175.328 -0.012 0.000 1.081 32 H CA -0.222 55.818 56.048 -0.013 0.000 1.432 32 H CB 0.963 30.720 29.762 -0.009 0.000 1.462 32 H HN 0.172 nan 8.280 nan 0.000 0.557 33 P HA 0.097 nan 4.420 nan 0.000 0.277 33 P C -0.457 176.871 177.300 0.047 0.000 1.240 33 P CA -0.463 62.660 63.100 0.038 0.000 0.798 33 P CB 1.013 32.716 31.700 0.004 0.000 0.979 34 E N 2.330 122.546 120.200 0.026 0.000 2.280 34 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 34 E C -2.177 174.426 176.600 0.005 0.000 1.064 34 E CA -1.949 54.461 56.400 0.017 0.000 0.900 34 E CB -0.379 29.329 29.700 0.013 0.000 1.123 34 E HN 0.345 nan 8.360 nan 0.000 0.418 35 P HA 0.007 nan 4.420 nan 0.000 0.269 35 P C 0.500 177.795 177.300 -0.007 0.000 1.209 35 P CA 0.724 63.821 63.100 -0.004 0.000 0.776 35 P CB 0.426 32.123 31.700 -0.005 0.000 0.876 36 G N 0.869 109.663 108.800 -0.011 0.000 2.189 36 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 36 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 36 G C 0.186 175.076 174.900 -0.017 0.000 0.975 36 G CA 0.199 45.291 45.100 -0.013 0.000 0.644 36 G HN 0.649 nan 8.290 nan 0.000 0.537 37 E N 1.092 121.282 120.200 -0.018 0.000 2.216 37 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 37 E C 0.982 177.561 176.600 -0.036 0.000 0.997 37 E CA 0.005 56.390 56.400 -0.025 0.000 0.817 37 E CB 0.715 30.404 29.700 -0.018 0.000 1.096 37 E HN 0.443 nan 8.360 nan 0.000 0.393 38 S N 3.722 119.393 115.700 -0.049 0.000 2.593 38 S HA 0.098 4.568 4.470 -0.000 0.000 0.269 38 S C 1.359 175.913 174.600 -0.077 0.000 1.334 38 S CA -0.632 57.533 58.200 -0.058 0.000 1.015 38 S CB 0.721 63.881 63.200 -0.067 0.000 0.912 38 S HN 0.665 nan 8.310 nan 0.000 0.541 39 L N 0.442 121.631 121.223 -0.058 0.000 2.093 39 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 39 L C 2.909 179.635 176.870 -0.239 0.000 1.085 39 L CA 1.702 56.527 54.840 -0.025 0.000 0.755 39 L CB -0.672 41.461 42.059 0.122 0.000 0.904 39 L HN 0.902 nan 8.230 nan 0.000 0.435 40 E N 0.599 120.490 120.200 -0.514 0.000 2.077 40 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 40 E C 2.094 178.399 176.600 -0.492 0.000 0.989 40 E CA 1.424 57.207 56.400 -1.028 0.000 0.800 40 E CB 0.085 29.360 29.700 -0.708 0.000 0.746 40 E HN 0.442 nan 8.360 nan 0.000 0.452 41 E N -0.198 119.843 120.200 -0.265 0.000 2.077 41 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 41 E C 1.925 178.463 176.600 -0.104 0.000 0.989 41 E CA 1.037 57.348 56.400 -0.148 0.000 0.800 41 E CB -0.142 29.500 29.700 -0.097 0.000 0.746 41 E HN 0.327 nan 8.360 nan 0.000 0.452 42 A N 1.168 123.932 122.820 -0.094 0.000 1.902 42 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 42 A C 2.392 179.961 177.584 -0.025 0.000 1.181 42 A CA 1.759 53.773 52.037 -0.038 0.000 0.623 42 A CB -0.771 18.214 19.000 -0.025 0.000 0.818 42 A HN 0.417 nan 8.150 nan 0.000 0.443 43 A N -0.512 122.265 122.820 -0.070 0.000 1.883 43 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 43 A C 2.241 179.840 177.584 0.026 0.000 1.186 43 A CA 1.895 53.928 52.037 -0.006 0.000 0.624 43 A CB -1.018 17.981 19.000 -0.002 0.000 0.822 43 A HN 0.404 nan 8.150 nan 0.000 0.444 44 V N 0.076 119.973 119.914 -0.029 0.000 2.343 44 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 44 V C 2.680 178.833 176.094 0.099 0.000 1.051 44 V CA 2.352 64.669 62.300 0.030 0.000 1.036 44 V CB -0.811 30.997 31.823 -0.024 0.000 0.654 44 V HN 0.695 nan 8.190 nan 0.000 0.451 45 R N -0.107 120.439 120.500 0.076 0.000 2.073 45 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 45 R C 2.317 178.725 176.300 0.180 0.000 1.134 45 R CA 1.588 57.773 56.100 0.142 0.000 0.952 45 R CB -0.192 30.161 30.300 0.089 0.000 0.850 45 R HN 0.453 nan 8.270 nan 0.000 0.433 46 E N 0.244 120.514 120.200 0.116 0.000 2.110 46 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 46 E C 2.068 178.737 176.600 0.116 0.000 0.988 46 E CA 1.186 57.646 56.400 0.101 0.000 0.804 46 E CB -0.163 29.581 29.700 0.073 0.000 0.745 46 E HN 0.222 nan 8.360 nan 0.000 0.458 47 V N 1.139 121.142 119.914 0.148 0.000 2.343 47 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 47 V C 2.116 178.315 176.094 0.176 0.000 1.051 47 V CA 1.756 64.149 62.300 0.156 0.000 1.036 47 V CB -0.611 31.318 31.823 0.177 0.000 0.654 47 V HN 0.467 nan 8.190 nan 0.000 0.451 48 W N 1.191 122.519 121.300 0.046 0.000 2.354 48 W HA -0.172 4.488 4.660 0.000 0.000 0.315 48 W C 2.254 178.795 176.519 0.037 0.000 1.206 48 W CA 1.876 59.247 57.345 0.043 0.000 1.290 48 W CB -0.110 29.371 29.460 0.036 0.000 1.152 48 W HN 0.329 nan 8.180 nan 0.000 0.489 49 E N 0.158 120.299 120.200 -0.098 0.000 2.077 49 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 49 E C 1.899 178.379 176.600 -0.199 0.000 0.989 49 E CA 1.677 57.950 56.400 -0.210 0.000 0.800 49 E CB -0.282 29.411 29.700 -0.012 0.000 0.746 49 E HN 0.465 nan 8.360 nan 0.000 0.452 50 E N -0.758 119.382 120.200 -0.100 0.000 2.400 50 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 50 E C 1.488 178.030 176.600 -0.097 0.000 1.012 50 E CA 1.184 57.537 56.400 -0.077 0.000 0.875 50 E CB 0.536 30.230 29.700 -0.011 0.000 0.859 50 E HN 0.251 nan 8.360 nan 0.000 0.498 51 T N -4.558 109.923 114.554 -0.121 0.000 3.041 51 T HA 0.267 4.617 4.350 -0.000 0.000 0.276 51 T C 1.426 176.037 174.700 -0.148 0.000 0.948 51 T CA 0.340 62.375 62.100 -0.107 0.000 0.885 51 T CB 0.886 69.715 68.868 -0.065 0.000 1.175 51 T HN 0.145 nan 8.240 nan 0.000 0.529 52 G N 1.268 109.871 108.800 -0.329 0.000 2.168 52 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 52 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 52 G C -0.012 174.882 174.900 -0.011 0.000 0.997 52 G CA 0.213 44.990 45.100 -0.539 0.000 0.708 52 G HN 0.834 nan 8.290 nan 0.000 0.520 53 V N 1.621 121.657 119.914 0.203 0.000 2.394 53 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 53 V C 0.610 177.013 176.094 0.514 0.000 1.031 53 V CA -1.130 61.395 62.300 0.376 0.000 0.881 53 V CB 1.580 33.574 31.823 0.285 0.000 0.982 53 V HN 0.283 nan 8.190 nan 0.000 0.451 54 R N 3.514 124.277 120.500 0.440 0.000 2.234 54 R HA 0.722 5.062 4.340 -0.000 0.000 0.324 54 R C -0.102 176.315 176.300 0.195 0.000 1.054 54 R CA 0.042 56.285 56.100 0.239 0.000 0.912 54 R CB 1.202 31.540 30.300 0.063 0.000 1.030 54 R HN 0.829 nan 8.270 nan 0.000 0.455 55 A N 2.849 125.766 122.820 0.162 0.000 2.423 55 A HA 0.632 4.952 4.320 -0.000 0.000 0.304 55 A C -0.890 176.750 177.584 0.094 0.000 1.104 55 A CA -0.719 51.410 52.037 0.152 0.000 0.757 55 A CB 1.815 20.928 19.000 0.187 0.000 1.313 55 A HN 0.644 nan 8.150 nan 0.000 0.423 56 E N 0.228 120.485 120.200 0.096 0.000 2.248 56 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 56 E C -1.224 175.426 176.600 0.082 0.000 0.877 56 E CA -0.839 55.599 56.400 0.063 0.000 0.759 56 E CB 2.360 32.091 29.700 0.050 0.000 1.182 56 E HN 0.393 nan 8.360 nan 0.000 0.418 57 V N 4.630 124.578 119.914 0.056 0.000 2.572 57 V HA 0.012 4.132 4.120 -0.000 0.000 0.291 57 V C 1.071 177.224 176.094 0.098 0.000 1.039 57 V CA 0.461 62.814 62.300 0.087 0.000 1.055 57 V CB 0.623 32.465 31.823 0.031 0.000 0.969 57 V HN 0.733 nan 8.190 nan 0.000 0.482 58 L N 5.028 126.329 121.223 0.130 0.000 2.286 58 L HA 0.344 4.684 4.340 -0.000 0.000 0.203 58 L C -0.033 176.905 176.870 0.114 0.000 1.068 58 L CA 0.630 55.535 54.840 0.107 0.000 0.811 58 L CB 0.212 42.334 42.059 0.105 0.000 0.989 58 L HN 0.636 nan 8.230 nan 0.000 0.467 59 L N -5.214 116.102 121.223 0.155 0.000 2.869 59 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 59 L C -3.112 173.883 176.870 0.209 0.000 1.011 59 L CA -1.626 53.309 54.840 0.157 0.000 0.913 59 L CB 0.680 42.802 42.059 0.105 0.000 1.490 59 L HN -0.301 nan 8.230 nan 0.000 0.410 60 P HA 0.417 nan 4.420 nan 0.000 0.281 60 P C -0.694 176.619 177.300 0.022 0.000 1.249 60 P CA -0.336 62.821 63.100 0.095 0.000 0.810 60 P CB 1.994 33.755 31.700 0.102 0.000 1.008 61 L N 1.847 123.017 121.223 -0.088 0.000 2.613 61 L HA 0.420 4.760 4.340 -0.000 0.000 0.200 61 L C 0.151 177.072 176.870 0.085 0.000 1.467 61 L CA -0.182 54.652 54.840 -0.009 0.000 2.933 61 L CB -0.133 41.844 42.059 -0.137 0.000 2.750 61 L HN 0.466 nan 8.230 nan 0.000 0.990 62 Y N -2.040 118.243 120.300 -0.029 0.000 2.624 62 Y HA 0.607 5.157 4.550 -0.000 0.000 0.334 62 Y C -3.106 172.797 175.900 0.005 0.000 1.155 62 Y CA -2.477 55.602 58.100 -0.035 0.000 1.046 62 Y CB 0.071 38.521 38.460 -0.016 0.000 1.316 62 Y HN 0.004 nan 8.280 nan 0.000 0.457 63 P HA 0.305 nan 4.420 nan 0.000 0.281 63 P C -0.715 176.659 177.300 0.123 0.000 1.249 63 P CA -0.130 62.855 63.100 -0.193 0.000 0.810 63 P CB 2.042 33.279 31.700 -0.772 0.000 1.008 64 T N 0.081 114.751 114.554 0.193 0.000 2.932 64 T HA 0.722 5.072 4.350 -0.000 0.000 0.289 64 T C -0.177 174.618 174.700 0.158 0.000 1.039 64 T CA -0.952 61.310 62.100 0.269 0.000 1.024 64 T CB 1.712 70.825 68.868 0.408 0.000 1.090 64 T HN 0.385 nan 8.240 nan 0.000 0.496 65 R N 0.541 121.127 120.500 0.143 0.000 2.725 65 R HA 0.730 5.070 4.340 -0.000 0.000 0.277 65 R C -1.537 174.823 176.300 0.100 0.000 0.987 65 R CA -0.942 55.162 56.100 0.007 0.000 0.901 65 R CB 2.108 32.390 30.300 -0.030 0.000 1.207 65 R HN 0.921 nan 8.270 nan 0.000 0.463 66 Y N -2.825 117.441 120.300 -0.057 0.000 2.814 66 Y HA 0.530 5.080 4.550 -0.000 0.000 0.348 66 Y C -1.792 174.057 175.900 -0.085 0.000 1.245 66 Y CA -1.311 56.729 58.100 -0.101 0.000 1.086 66 Y CB 0.698 39.042 38.460 -0.192 0.000 1.373 66 Y HN 0.183 nan 8.280 nan 0.000 0.451 67 V N 3.187 123.157 119.914 0.094 0.000 2.417 67 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 67 V C -0.482 175.698 176.094 0.142 0.000 1.024 67 V CA -0.787 61.532 62.300 0.030 0.000 0.861 67 V CB 1.140 32.972 31.823 0.014 0.000 0.985 67 V HN 0.864 nan 8.190 nan 0.000 0.436 68 N N 5.828 124.600 118.700 0.119 0.000 2.381 68 N HA 0.310 5.050 4.740 -0.000 0.000 0.254 68 N C -2.028 173.536 175.510 0.089 0.000 1.264 68 N CA -1.995 51.147 53.050 0.153 0.000 0.942 68 N CB 0.000 38.582 38.487 0.158 0.000 1.190 68 N HN 0.187 nan 8.380 nan 0.000 0.495 69 P HA -0.152 nan 4.420 nan 0.000 0.219 69 P C 0.378 177.712 177.300 0.057 0.000 1.144 69 P CA 1.693 64.838 63.100 0.076 0.000 0.806 69 P CB 0.125 31.880 31.700 0.090 0.000 0.771 70 K N -2.371 118.061 120.400 0.055 0.000 2.418 70 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 70 K C 1.273 177.891 176.600 0.030 0.000 1.035 70 K CA 0.768 57.079 56.287 0.040 0.000 1.003 70 K CB -0.173 32.351 32.500 0.041 0.000 0.793 70 K HN 0.152 nan 8.250 nan 0.000 0.494 71 G N 1.152 109.971 108.800 0.031 0.000 2.144 71 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 71 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 71 G C -0.058 174.847 174.900 0.008 0.000 0.988 71 G CA -0.268 44.843 45.100 0.019 0.000 0.659 71 G HN 0.087 nan 8.290 nan 0.000 0.522 72 V N 2.160 122.079 119.914 0.009 0.000 2.407 72 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 72 V C 0.712 176.777 176.094 -0.050 0.000 1.037 72 V CA -0.365 61.930 62.300 -0.008 0.000 0.900 72 V CB 1.388 33.218 31.823 0.011 0.000 0.983 72 V HN 0.554 nan 8.190 nan 0.000 0.459 73 E N 6.002 126.159 120.200 -0.071 0.000 2.338 73 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 73 E C -0.714 175.762 176.600 -0.207 0.000 1.029 73 E CA -0.806 55.513 56.400 -0.135 0.000 0.872 73 E CB 1.039 30.682 29.700 -0.095 0.000 1.015 73 E HN 0.389 nan 8.360 nan 0.000 0.417 74 R N 2.349 122.604 120.500 -0.409 0.000 2.711 74 R HA 0.354 4.694 4.340 -0.000 0.000 0.284 74 R C -0.784 175.259 176.300 -0.429 0.000 0.968 74 R CA -0.815 55.002 56.100 -0.471 0.000 0.924 74 R CB 1.557 31.407 30.300 -0.749 0.000 1.162 74 R HN 0.790 nan 8.270 nan 0.000 0.465 75 E N 2.019 122.064 120.200 -0.258 0.000 2.267 75 E HA 0.275 4.625 4.350 -0.000 0.000 0.248 75 E C -1.234 175.271 176.600 -0.158 0.000 0.899 75 E CA -0.483 55.815 56.400 -0.170 0.000 0.764 75 E CB 1.388 31.052 29.700 -0.061 0.000 1.227 75 E HN 0.219 nan 8.360 nan 0.000 0.421 76 V N 5.108 124.892 119.914 -0.217 0.000 2.370 76 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 76 V C 0.018 175.716 176.094 -0.659 0.000 1.029 76 V CA -0.658 61.405 62.300 -0.396 0.000 0.870 76 V CB 1.085 32.639 31.823 -0.448 0.000 0.984 76 V HN 0.665 nan 8.190 nan 0.000 0.451 77 H N 3.301 122.023 119.070 -0.579 0.000 2.527 77 H HA 0.288 4.844 4.556 0.000 0.000 0.321 77 H C -1.088 173.775 175.328 -0.774 0.000 1.087 77 H CA -0.187 55.552 56.048 -0.516 0.000 1.337 77 H CB 1.247 30.852 29.762 -0.262 0.000 1.440 77 H HN 0.625 nan 8.280 nan 0.000 0.490 78 W N 2.856 123.902 121.300 -0.422 0.000 2.639 78 W HA 0.451 5.111 4.660 0.000 0.000 0.347 78 W C -0.817 175.239 176.519 -0.772 0.000 1.067 78 W CA -0.609 56.489 57.345 -0.413 0.000 1.218 78 W CB 1.038 30.272 29.460 -0.375 0.000 1.393 78 W HN 0.356 nan 8.180 nan 0.000 0.557 79 F N 2.097 122.175 119.950 0.213 0.000 2.569 79 F HA 0.387 4.914 4.527 -0.000 0.000 0.312 79 F C -0.481 175.385 175.800 0.109 0.000 1.109 79 F CA -1.261 56.817 58.000 0.129 0.000 0.919 79 F CB 1.174 40.233 39.000 0.099 0.000 1.211 79 F HN -0.040 nan 8.300 nan 0.000 0.446 80 L N 4.366 125.736 121.223 0.246 0.000 2.319 80 L HA 0.565 4.905 4.340 -0.000 0.000 0.280 80 L C -0.841 176.171 176.870 0.237 0.000 1.099 80 L CA 0.239 55.206 54.840 0.211 0.000 0.828 80 L CB 0.166 42.325 42.059 0.167 0.000 1.150 80 L HN 0.626 nan 8.230 nan 0.000 0.442 81 M N 4.200 123.951 119.600 0.252 0.000 2.727 81 M HA 0.575 5.055 4.480 -0.000 0.000 0.300 81 M C -0.817 175.644 176.300 0.269 0.000 1.246 81 M CA -1.016 54.421 55.300 0.227 0.000 0.835 81 M CB 2.348 35.070 32.600 0.203 0.000 1.755 81 M HN 0.422 nan 8.290 nan 0.000 0.473 82 R N 0.028 120.659 120.500 0.219 0.000 2.534 82 R HA 0.818 5.157 4.340 -0.000 0.000 0.301 82 R C -1.160 175.268 176.300 0.213 0.000 0.961 82 R CA -0.198 56.036 56.100 0.222 0.000 0.871 82 R CB 1.795 32.184 30.300 0.149 0.000 1.170 82 R HN 0.853 nan 8.270 nan 0.000 0.446 83 G N 1.787 110.745 108.800 0.262 0.000 2.684 83 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 83 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 83 G C -1.557 173.481 174.900 0.230 0.000 1.425 83 G CA -0.452 44.816 45.100 0.280 0.000 0.822 83 G HN 0.421 nan 8.290 nan 0.000 0.482 84 E N -1.297 119.036 120.200 0.221 0.000 2.429 84 E HA 0.744 5.094 4.350 -0.000 0.000 0.276 84 E C -0.004 176.738 176.600 0.235 0.000 0.953 84 E CA 0.253 56.708 56.400 0.091 0.000 0.787 84 E CB 2.208 31.917 29.700 0.014 0.000 1.307 84 E HN 1.901 nan 8.360 nan 0.000 0.458 85 G N -0.163 108.734 108.800 0.162 0.000 2.587 85 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 85 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 85 G C -0.742 174.398 174.900 0.400 0.000 1.236 85 G CA -0.461 44.782 45.100 0.238 0.000 0.820 85 G HN 0.633 nan 8.290 nan 0.000 0.645 86 A N 2.127 125.112 122.820 0.275 0.000 2.354 86 A HA 0.825 5.145 4.320 -0.000 0.000 0.269 86 A C -1.027 176.678 177.584 0.203 0.000 1.109 86 A CA -0.560 51.643 52.037 0.276 0.000 0.800 86 A CB 0.200 19.292 19.000 0.154 0.000 1.045 86 A HN 0.906 nan 8.150 nan 0.000 0.489 87 P HA 0.252 nan 4.420 nan 0.000 0.275 87 P C -0.832 176.467 177.300 -0.001 0.000 1.228 87 P CA -0.306 62.806 63.100 0.019 0.000 0.786 87 P CB 0.807 32.464 31.700 -0.071 0.000 0.927 88 R N 2.956 123.427 120.500 -0.049 0.000 2.388 88 R HA 0.358 4.698 4.340 -0.000 0.000 0.314 88 R C -0.717 175.530 176.300 -0.089 0.000 0.959 88 R CA -0.879 55.181 56.100 -0.068 0.000 0.851 88 R CB 0.481 30.717 30.300 -0.107 0.000 1.168 88 R HN 0.283 nan 8.270 nan 0.000 0.472 89 L N 3.028 124.213 121.223 -0.063 0.000 2.456 89 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 89 L C 0.689 177.512 176.870 -0.078 0.000 1.189 89 L CA 0.699 55.499 54.840 -0.067 0.000 0.846 89 L CB 0.760 42.787 42.059 -0.053 0.000 1.111 89 L HN 0.615 nan 8.230 nan 0.000 0.475 90 E N 2.031 122.183 120.200 -0.079 0.000 2.283 90 E HA 0.183 4.533 4.350 -0.000 0.000 0.271 90 E C -0.658 175.908 176.600 -0.056 0.000 1.031 90 E CA -0.763 55.593 56.400 -0.074 0.000 0.868 90 E CB 0.769 30.425 29.700 -0.073 0.000 1.094 90 E HN 0.523 nan 8.360 nan 0.000 0.401 91 E N 1.338 121.509 120.200 -0.047 0.000 2.652 91 E HA -0.012 4.338 4.350 -0.000 0.000 0.255 91 E C 0.539 177.116 176.600 -0.037 0.000 0.952 91 E CA 1.175 57.552 56.400 -0.039 0.000 0.947 91 E CB 0.339 30.021 29.700 -0.030 0.000 0.912 91 E HN 0.875 nan 8.360 nan 0.000 0.489 92 G N 2.852 111.626 108.800 -0.042 0.000 2.349 92 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.213 92 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.213 92 G C 0.245 175.106 174.900 -0.065 0.000 1.044 92 G CA -0.327 44.746 45.100 -0.044 0.000 0.633 92 G HN 0.365 nan 8.290 nan 0.000 0.506 93 M N 2.328 121.883 119.600 -0.075 0.000 2.243 93 M HA 0.404 4.884 4.480 -0.000 0.000 0.341 93 M C 1.737 177.958 176.300 -0.132 0.000 1.130 93 M CA 1.057 56.290 55.300 -0.112 0.000 1.162 93 M CB 0.464 33.000 32.600 -0.107 0.000 1.497 93 M HN 0.535 nan 8.290 nan 0.000 0.456 94 T N -1.692 112.744 114.554 -0.197 0.000 3.092 94 T HA 0.536 4.886 4.350 -0.000 0.000 0.258 94 T C 0.570 175.145 174.700 -0.209 0.000 1.031 94 T CA 0.121 62.107 62.100 -0.191 0.000 0.925 94 T CB -0.100 68.639 68.868 -0.216 0.000 1.036 94 T HN 0.900 nan 8.240 nan 0.000 0.544 95 G N -0.309 108.343 108.800 -0.247 0.000 2.355 95 G HA2 0.641 4.601 3.960 -0.000 0.000 0.296 95 G HA3 0.641 4.601 3.960 -0.000 0.000 0.296 95 G C -1.847 172.996 174.900 -0.096 0.000 1.507 95 G CA -0.279 44.730 45.100 -0.152 0.000 0.823 95 G HN 0.872 nan 8.290 nan 0.000 0.569 96 A N -1.148 121.809 122.820 0.228 0.000 2.599 96 A HA 1.166 5.486 4.320 -0.000 0.000 0.294 96 A C -0.105 177.654 177.584 0.291 0.000 1.055 96 A CA 0.306 52.513 52.037 0.282 0.000 0.683 96 A CB 1.334 20.368 19.000 0.057 0.000 1.278 96 A HN 2.750 nan 8.150 nan 0.000 0.412 97 G N -1.230 107.685 108.800 0.191 0.000 2.328 97 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 97 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 97 G C -1.983 172.671 174.900 -0.411 0.000 1.413 97 G CA -0.683 44.315 45.100 -0.170 0.000 0.817 97 G HN 0.988 nan 8.290 nan 0.000 0.546 98 W N -0.269 120.788 121.300 -0.404 0.000 2.417 98 W HA 0.748 5.408 4.660 -0.000 0.000 0.317 98 W C -0.546 175.610 176.519 -0.605 0.000 1.121 98 W CA -0.386 56.800 57.345 -0.266 0.000 1.208 98 W CB 1.373 30.750 29.460 -0.138 0.000 1.253 98 W HN 0.318 nan 8.180 nan 0.000 0.533 99 F N 1.413 121.466 119.950 0.171 0.000 2.576 99 F HA 0.407 4.934 4.527 -0.000 0.000 0.313 99 F C 0.589 176.447 175.800 0.096 0.000 1.078 99 F CA -1.268 56.763 58.000 0.052 0.000 0.921 99 F CB 1.549 40.497 39.000 -0.085 0.000 1.232 99 F HN 0.243 nan 8.300 nan 0.000 0.459 100 S N 1.295 117.139 115.700 0.241 0.000 2.600 100 S HA 0.302 4.772 4.470 -0.000 0.000 0.265 100 S C -2.161 172.552 174.600 0.188 0.000 1.325 100 S CA -0.904 57.407 58.200 0.185 0.000 1.002 100 S CB 1.306 64.576 63.200 0.117 0.000 0.921 100 S HN 0.385 nan 8.310 nan 0.000 0.554 101 P HA -0.118 nan 4.420 nan 0.000 0.215 101 P C 1.512 178.869 177.300 0.094 0.000 1.157 101 P CA 1.183 64.383 63.100 0.167 0.000 0.874 101 P CB 0.052 31.845 31.700 0.156 0.000 0.790 102 E N -0.183 120.059 120.200 0.071 0.000 2.077 102 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 102 E C 1.948 178.553 176.600 0.008 0.000 0.989 102 E CA 1.229 57.650 56.400 0.034 0.000 0.800 102 E CB -0.508 29.209 29.700 0.029 0.000 0.746 102 E HN 0.459 nan 8.360 nan 0.000 0.452 103 E N 0.604 120.823 120.200 0.032 0.000 2.077 103 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 103 E C 2.028 178.548 176.600 -0.133 0.000 0.989 103 E CA 0.989 57.388 56.400 -0.002 0.000 0.800 103 E CB -0.089 29.693 29.700 0.137 0.000 0.746 103 E HN 0.186 nan 8.360 nan 0.000 0.452 104 A N 1.475 124.238 122.820 -0.095 0.000 1.898 104 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 104 A C 2.050 179.527 177.584 -0.178 0.000 1.181 104 A CA 1.129 53.035 52.037 -0.218 0.000 0.620 104 A CB -0.348 18.611 19.000 -0.069 0.000 0.819 104 A HN 0.063 nan 8.150 nan 0.000 0.442 105 R N -0.536 119.917 120.500 -0.078 0.000 2.091 105 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 105 R C 2.354 178.595 176.300 -0.098 0.000 1.136 105 R CA 1.383 57.447 56.100 -0.060 0.000 0.959 105 R CB -0.398 29.892 30.300 -0.017 0.000 0.856 105 R HN 0.525 nan 8.270 nan 0.000 0.437 106 A N 0.445 123.196 122.820 -0.116 0.000 1.975 106 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 106 A C 2.069 179.544 177.584 -0.182 0.000 1.170 106 A CA 0.650 52.613 52.037 -0.124 0.000 0.656 106 A CB -0.154 18.785 19.000 -0.101 0.000 0.821 106 A HN 0.165 nan 8.150 nan 0.000 0.449 107 L N -0.271 120.778 121.223 -0.289 0.000 2.131 107 L HA 0.103 4.443 4.340 -0.000 0.000 0.206 107 L C 0.365 177.061 176.870 -0.290 0.000 1.087 107 L CA 0.016 54.617 54.840 -0.399 0.000 0.767 107 L CB -0.308 41.261 42.059 -0.816 0.000 0.917 107 L HN 0.274 nan 8.230 nan 0.000 0.441 108 L N 0.154 121.200 121.223 -0.295 0.000 2.640 108 L HA -0.148 4.192 4.340 -0.000 0.000 0.280 108 L C 1.526 178.245 176.870 -0.252 0.000 1.229 108 L CA -0.065 54.616 54.840 -0.266 0.000 0.919 108 L CB 0.511 42.399 42.059 -0.285 0.000 1.168 108 L HN 0.167 nan 8.230 nan 0.000 0.496 109 A N 4.603 127.214 122.820 -0.348 0.000 1.929 109 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 109 A C 0.540 177.602 177.584 -0.870 0.000 1.176 109 A CA 1.031 52.673 52.037 -0.659 0.000 0.628 109 A CB -0.109 18.286 19.000 -1.007 0.000 0.816 109 A HN 0.496 nan 8.150 nan 0.000 0.444 110 F N -1.976 117.855 119.950 -0.198 0.000 2.480 110 F HA 0.469 4.996 4.527 -0.000 0.000 0.329 110 F C -1.799 173.926 175.800 -0.124 0.000 1.091 110 F CA -2.484 55.401 58.000 -0.191 0.000 0.972 110 F CB 1.125 39.968 39.000 -0.262 0.000 1.150 110 F HN -0.140 nan 8.300 nan 0.000 0.467 111 P HA -0.147 nan 4.420 nan 0.000 0.218 111 P C 1.035 178.377 177.300 0.070 0.000 1.148 111 P CA 1.432 64.565 63.100 0.056 0.000 0.822 111 P CB 0.321 32.051 31.700 0.051 0.000 0.784 112 E N -0.521 119.733 120.200 0.089 0.000 2.085 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 112 E C 1.693 178.332 176.600 0.066 0.000 0.994 112 E CA 1.259 57.715 56.400 0.094 0.000 0.801 112 E CB -0.786 28.969 29.700 0.093 0.000 0.743 112 E HN 0.305 nan 8.360 nan 0.000 0.453 113 D N -0.079 120.349 120.400 0.047 0.000 2.183 113 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 113 D C 1.961 178.303 176.300 0.069 0.000 0.969 113 D CA 0.373 54.390 54.000 0.028 0.000 0.842 113 D CB -0.034 40.717 40.800 -0.083 0.000 0.957 113 D HN 0.158 nan 8.370 nan 0.000 0.484 114 L N 0.773 122.013 121.223 0.030 0.000 2.056 114 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 114 L C 2.307 179.219 176.870 0.070 0.000 1.078 114 L CA 1.506 56.365 54.840 0.032 0.000 0.749 114 L CB -0.466 41.597 42.059 0.006 0.000 0.901 114 L HN 0.037 nan 8.230 nan 0.000 0.433 115 G N -0.110 108.739 108.800 0.082 0.000 2.422 115 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 115 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 115 G C 1.495 176.492 174.900 0.162 0.000 1.146 115 G CA 0.791 45.962 45.100 0.118 0.000 0.769 115 G HN 0.321 nan 8.290 nan 0.000 0.547 116 L N 0.143 121.424 121.223 0.097 0.000 2.046 116 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 116 L C 2.530 179.370 176.870 -0.050 0.000 1.077 116 L CA 1.462 56.246 54.840 -0.092 0.000 0.747 116 L CB -0.492 41.307 42.059 -0.434 0.000 0.896 116 L HN 0.205 nan 8.230 nan 0.000 0.432 117 L N -0.571 120.692 121.223 0.067 0.000 2.046 117 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 117 L C 2.428 179.382 176.870 0.139 0.000 1.077 117 L CA 1.730 56.659 54.840 0.150 0.000 0.747 117 L CB -0.778 41.427 42.059 0.244 0.000 0.896 117 L HN 0.297 nan 8.230 nan 0.000 0.432 118 E N -0.452 119.814 120.200 0.111 0.000 2.077 118 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 118 E C 2.323 178.975 176.600 0.087 0.000 0.989 118 E CA 1.613 58.068 56.400 0.092 0.000 0.800 118 E CB -0.609 29.135 29.700 0.073 0.000 0.746 118 E HN 0.449 nan 8.360 nan 0.000 0.452 119 V N 1.685 121.665 119.914 0.111 0.000 2.358 119 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 119 V C 2.476 178.621 176.094 0.084 0.000 1.047 119 V CA 1.725 64.096 62.300 0.118 0.000 1.035 119 V CB -0.880 31.088 31.823 0.243 0.000 0.658 119 V HN 0.244 nan 8.190 nan 0.000 0.452 120 A N -0.157 122.710 122.820 0.079 0.000 1.908 120 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 120 A C 2.213 179.816 177.584 0.032 0.000 1.181 120 A CA 1.910 54.001 52.037 0.090 0.000 0.627 120 A CB -0.585 18.509 19.000 0.157 0.000 0.818 120 A HN 0.510 nan 8.150 nan 0.000 0.445 121 L N -0.707 120.548 121.223 0.053 0.000 2.083 121 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 121 L C 2.566 179.394 176.870 -0.071 0.000 1.083 121 L CA 1.578 56.386 54.840 -0.052 0.000 0.752 121 L CB -0.566 41.521 42.059 0.046 0.000 0.899 121 L HN 0.498 nan 8.230 nan 0.000 0.433 122 E N -0.012 120.178 120.200 -0.016 0.000 2.106 122 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 122 E C 2.158 178.742 176.600 -0.027 0.000 0.984 122 E CA 0.843 57.234 56.400 -0.015 0.000 0.806 122 E CB -0.011 29.695 29.700 0.010 0.000 0.750 122 E HN 0.468 nan 8.360 nan 0.000 0.458 123 R N 0.428 120.915 120.500 -0.022 0.000 2.276 123 R HA 0.083 4.423 4.340 -0.000 0.000 0.196 123 R C 0.406 176.675 176.300 -0.051 0.000 0.961 123 R CA -0.213 55.877 56.100 -0.017 0.000 1.024 123 R CB -0.053 30.258 30.300 0.018 0.000 0.940 123 R HN 0.041 nan 8.270 nan 0.000 0.480 124 L N 3.022 124.170 121.223 -0.126 0.000 2.534 124 L HA 0.138 4.478 4.340 -0.000 0.000 0.271 124 L C -2.263 174.529 176.870 -0.129 0.000 1.178 124 L CA -1.608 53.114 54.840 -0.197 0.000 0.907 124 L CB 0.314 42.088 42.059 -0.475 0.000 1.164 124 L HN -0.148 nan 8.230 nan 0.000 0.482 125 P HA 0.211 nan 4.420 nan 0.000 0.272 125 P C -0.619 176.646 177.300 -0.057 0.000 1.230 125 P CA -0.244 62.827 63.100 -0.048 0.000 0.788 125 P CB 0.603 32.290 31.700 -0.021 0.000 0.949 126 L N 0.000 121.199 121.223 -0.040 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 126 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502