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 1gg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQKVVSIGD INVANDLPFV LFGGMNVLES RDLAMRICEH YVTVTQKLGI DATA SEQUENCE PYVFKASFDK ANRSSIHSYR GPGLEEGMKI FQELKQTFGV KIITDVHEPS DATA SEQUENCE QAQPVADVVD VIQLPAFLAR QTDLVEAMAK TGAVINVKKP QFVSPGQMGN DATA SEQUENCE IVDKFKEGGN EKVILCDRGA NFGYDNLVVD MLGFSIMKKV SGNSPVIFDV DATA SEQUENCE THALQCRXXX XXXXXXRRAQ VAELARAGMA VGLAGLFIEA HPDPEHAKCD DATA SEQUENCE GPSALPLAKL EPFLKQMKAI DDLVKGFEEL DTSK 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.765 123.172 120.400 0.012 0.000 2.404 2 K HA 0.408 4.728 4.320 -0.000 0.000 0.271 2 K C 0.010 176.618 176.600 0.013 0.000 1.130 2 K CA 0.548 56.842 56.287 0.012 0.000 1.181 2 K CB -0.551 31.955 32.500 0.010 0.000 0.840 2 K HN 1.007 nan 8.250 nan 0.000 0.483 3 Q N 1.613 121.422 119.800 0.014 0.000 2.261 3 Q HA 0.186 4.526 4.340 -0.000 0.000 0.252 3 Q C 0.111 176.120 176.000 0.015 0.000 0.915 3 Q CA -0.386 55.426 55.803 0.017 0.000 0.915 3 Q CB 1.567 30.317 28.738 0.019 0.000 1.204 3 Q HN 0.736 nan 8.270 nan 0.000 0.421 4 K N 0.795 121.204 120.400 0.015 0.000 2.187 4 K HA 0.273 4.593 4.320 -0.000 0.000 0.247 4 K C -0.844 175.764 176.600 0.014 0.000 1.019 4 K CA -0.259 56.036 56.287 0.012 0.000 0.893 4 K CB 0.624 33.130 32.500 0.010 0.000 1.025 4 K HN 0.325 nan 8.250 nan 0.000 0.500 5 V N 2.676 122.596 119.914 0.011 0.000 2.577 5 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 5 V C -1.036 175.064 176.094 0.010 0.000 1.042 5 V CA -0.983 61.324 62.300 0.013 0.000 0.872 5 V CB 1.819 33.647 31.823 0.009 0.000 0.998 5 V HN 0.519 nan 8.190 nan 0.000 0.423 6 V N 4.102 124.026 119.914 0.016 0.000 2.378 6 V HA 0.533 4.653 4.120 -0.000 0.000 0.288 6 V C 0.165 176.271 176.094 0.020 0.000 1.016 6 V CA -0.380 61.928 62.300 0.013 0.000 0.840 6 V CB 2.072 33.902 31.823 0.012 0.000 0.994 6 V HN 0.993 nan 8.190 nan 0.000 0.431 7 S N 5.484 121.190 115.700 0.009 0.000 2.489 7 S HA 0.765 5.235 4.470 -0.000 0.000 0.291 7 S C -0.522 174.079 174.600 0.003 0.000 1.151 7 S CA -0.643 57.559 58.200 0.004 0.000 1.082 7 S CB 1.550 64.748 63.200 -0.003 0.000 1.019 7 S HN 0.520 nan 8.310 nan 0.000 0.492 8 I N 2.983 123.551 120.570 -0.003 0.000 2.778 8 I HA 0.509 4.679 4.170 -0.000 0.000 0.285 8 I C 1.089 177.191 176.117 -0.024 0.000 1.236 8 I CA -0.199 61.095 61.300 -0.009 0.000 1.089 8 I CB -0.132 37.865 38.000 -0.005 0.000 1.601 8 I HN 1.117 nan 8.210 nan 0.000 0.573 9 G N 4.180 112.969 108.800 -0.018 0.000 2.523 9 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.271 9 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.271 9 G C 0.439 175.326 174.900 -0.022 0.000 1.146 9 G CA 0.437 45.525 45.100 -0.019 0.000 0.961 9 G HN 0.580 nan 8.290 nan 0.000 0.549 10 D N 0.916 121.300 120.400 -0.027 0.000 2.363 10 D HA 0.451 5.091 4.640 -0.000 0.000 0.226 10 D C 1.400 177.676 176.300 -0.040 0.000 1.020 10 D CA 1.299 55.282 54.000 -0.029 0.000 0.892 10 D CB -0.823 39.961 40.800 -0.027 0.000 0.900 10 D HN 1.486 nan 8.370 nan 0.000 0.531 11 I N 0.212 120.754 120.570 -0.048 0.000 2.412 11 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 11 I C -0.397 175.695 176.117 -0.041 0.000 0.987 11 I CA -1.067 60.195 61.300 -0.063 0.000 1.180 11 I CB 0.963 38.903 38.000 -0.100 0.000 1.340 11 I HN -0.156 nan 8.210 nan 0.000 0.455 12 N N 4.532 123.210 118.700 -0.037 0.000 2.443 12 N HA 0.599 5.339 4.740 -0.000 0.000 0.269 12 N C -1.053 174.453 175.510 -0.006 0.000 0.985 12 N CA -0.296 52.745 53.050 -0.015 0.000 0.921 12 N CB 2.138 40.617 38.487 -0.014 0.000 1.195 12 N HN 0.563 nan 8.380 nan 0.000 0.492 13 V N 1.180 121.108 119.914 0.024 0.000 2.364 13 V HA 0.794 4.914 4.120 -0.000 0.000 0.272 13 V C 0.372 176.504 176.094 0.063 0.000 1.036 13 V CA -0.586 61.752 62.300 0.063 0.000 0.880 13 V CB 0.432 32.352 31.823 0.162 0.000 0.991 13 V HN 0.769 nan 8.190 nan 0.000 0.460 14 A N 3.860 126.713 122.820 0.056 0.000 2.569 14 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 14 A C 0.462 178.079 177.584 0.054 0.000 1.136 14 A CA -0.686 51.379 52.037 0.047 0.000 0.710 14 A CB 1.302 20.318 19.000 0.027 0.000 1.303 14 A HN 0.517 nan 8.150 nan 0.000 0.413 15 N N 0.595 119.320 118.700 0.042 0.000 2.354 15 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 15 N C 0.232 175.759 175.510 0.027 0.000 1.021 15 N CA 1.641 54.713 53.050 0.036 0.000 0.887 15 N CB 0.085 38.590 38.487 0.030 0.000 0.974 15 N HN 0.750 nan 8.380 nan 0.000 0.437 16 D N -0.806 119.608 120.400 0.024 0.000 2.424 16 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 16 D C -0.115 176.193 176.300 0.014 0.000 1.150 16 D CA -0.217 53.794 54.000 0.017 0.000 0.831 16 D CB -0.225 40.584 40.800 0.015 0.000 0.981 16 D HN 0.031 nan 8.370 nan 0.000 0.500 17 L N 0.529 121.764 121.223 0.020 0.000 2.334 17 L HA 0.493 4.833 4.340 -0.000 0.000 0.276 17 L C -2.460 174.425 176.870 0.025 0.000 1.014 17 L CA -2.176 52.671 54.840 0.012 0.000 0.815 17 L CB 2.090 44.154 42.059 0.009 0.000 1.268 17 L HN -0.281 nan 8.230 nan 0.000 0.428 18 P HA -0.015 nan 4.420 nan 0.000 0.265 18 P C -0.880 176.425 177.300 0.009 0.000 1.193 18 P CA -0.108 63.007 63.100 0.026 0.000 0.765 18 P CB 0.076 31.759 31.700 -0.029 0.000 0.823 19 F N 3.697 123.625 119.950 -0.037 0.000 2.635 19 F HA 0.105 4.632 4.527 -0.000 0.000 0.379 19 F C -0.642 175.129 175.800 -0.048 0.000 1.094 19 F CA -0.316 57.672 58.000 -0.021 0.000 1.300 19 F CB -0.136 38.854 39.000 -0.017 0.000 1.035 19 F HN 0.018 nan 8.300 nan 0.000 0.581 20 V N 6.530 126.376 119.914 -0.113 0.000 2.612 20 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 20 V C -0.360 175.538 176.094 -0.327 0.000 1.046 20 V CA -0.921 61.152 62.300 -0.378 0.000 0.946 20 V CB 1.511 33.092 31.823 -0.403 0.000 1.003 20 V HN 0.877 nan 8.190 nan 0.000 0.459 21 L N 4.543 125.483 121.223 -0.471 0.000 2.305 21 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 21 L C -1.138 175.455 176.870 -0.461 0.000 1.013 21 L CA 0.189 54.907 54.840 -0.203 0.000 0.819 21 L CB 0.962 43.023 42.059 0.004 0.000 1.227 21 L HN 0.503 nan 8.230 nan 0.000 0.417 22 F N 4.573 124.486 119.950 -0.061 0.000 2.310 22 F HA 0.687 5.214 4.527 -0.000 0.000 0.365 22 F C 0.831 176.377 175.800 -0.422 0.000 1.080 22 F CA -0.575 57.278 58.000 -0.245 0.000 1.187 22 F CB 1.021 39.945 39.000 -0.127 0.000 1.465 22 F HN 0.508 nan 8.300 nan 0.000 0.496 23 G N -0.152 108.497 108.800 -0.252 0.000 2.533 23 G HA2 0.752 4.712 3.960 -0.000 0.000 0.304 23 G HA3 0.752 4.712 3.960 -0.000 0.000 0.304 23 G C -0.433 174.342 174.900 -0.209 0.000 1.263 23 G CA -0.452 44.435 45.100 -0.355 0.000 0.964 23 G HN 0.854 nan 8.290 nan 0.000 0.479 24 G N -0.317 108.573 108.800 0.151 0.000 2.593 24 G HA2 0.532 4.492 3.960 -0.000 0.000 0.103 24 G HA3 0.532 4.492 3.960 -0.000 0.000 0.103 24 G C -0.539 174.388 174.900 0.044 0.000 1.103 24 G CA 0.087 45.235 45.100 0.081 0.000 1.109 24 G HN 1.237 nan 8.290 nan 0.000 0.516 25 M N -0.468 119.048 119.600 -0.140 0.000 2.727 25 M HA 0.576 5.056 4.480 -0.000 0.000 0.300 25 M C 0.474 176.784 176.300 0.016 0.000 1.246 25 M CA -0.958 54.341 55.300 -0.002 0.000 0.835 25 M CB 2.047 34.682 32.600 0.058 0.000 1.755 25 M HN 0.449 nan 8.290 nan 0.000 0.473 26 N N 0.304 119.050 118.700 0.077 0.000 2.081 26 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 26 N C -0.229 175.341 175.510 0.101 0.000 1.053 26 N CA 1.273 54.383 53.050 0.101 0.000 0.846 26 N CB 0.459 39.004 38.487 0.096 0.000 1.032 26 N HN 0.484 nan 8.380 nan 0.000 0.431 27 V N 1.217 121.191 119.914 0.100 0.000 2.864 27 V HA 0.326 4.446 4.120 -0.000 0.000 0.314 27 V C -0.060 176.094 176.094 0.101 0.000 1.073 27 V CA -0.664 61.692 62.300 0.094 0.000 0.956 27 V CB 1.916 33.783 31.823 0.073 0.000 1.023 27 V HN 0.136 nan 8.190 nan 0.000 0.435 28 L N 5.548 126.824 121.223 0.088 0.000 2.436 28 L HA 0.143 4.483 4.340 -0.000 0.000 0.244 28 L C 1.551 178.455 176.870 0.057 0.000 1.396 28 L CA 0.280 55.157 54.840 0.063 0.000 1.217 28 L CB -0.624 41.425 42.059 -0.015 0.000 1.420 28 L HN 0.827 nan 8.230 nan 0.000 0.434 29 E N 0.753 120.998 120.200 0.075 0.000 2.026 29 E HA -0.172 4.178 4.350 -0.000 0.000 0.206 29 E C 0.724 177.353 176.600 0.047 0.000 1.028 29 E CA 1.633 58.074 56.400 0.067 0.000 0.845 29 E CB 0.057 29.811 29.700 0.091 0.000 0.772 29 E HN 0.607 nan 8.360 nan 0.000 0.462 30 S N -0.601 115.125 115.700 0.044 0.000 2.536 30 S HA 0.383 4.853 4.470 -0.000 0.000 0.287 30 S C 0.386 175.004 174.600 0.030 0.000 1.101 30 S CA -0.813 57.405 58.200 0.030 0.000 0.950 30 S CB 2.554 65.770 63.200 0.026 0.000 1.056 30 S HN 0.306 nan 8.310 nan 0.000 0.481 31 R N 1.566 122.079 120.500 0.021 0.000 2.139 31 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 31 R C 0.867 177.188 176.300 0.034 0.000 1.145 31 R CA 2.137 58.251 56.100 0.024 0.000 0.976 31 R CB -0.848 29.459 30.300 0.013 0.000 0.866 31 R HN 0.672 nan 8.270 nan 0.000 0.449 32 D N 0.836 121.250 120.400 0.024 0.000 2.078 32 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 32 D C 1.819 178.129 176.300 0.016 0.000 0.990 32 D CA 1.415 55.427 54.000 0.020 0.000 0.827 32 D CB -0.170 40.636 40.800 0.010 0.000 0.975 32 D HN 0.237 nan 8.370 nan 0.000 0.451 33 L N 0.618 121.847 121.223 0.010 0.000 2.633 33 L HA -0.051 4.288 4.340 -0.000 0.000 0.235 33 L C 1.835 178.712 176.870 0.011 0.000 1.163 33 L CA 0.093 54.923 54.840 -0.015 0.000 0.859 33 L CB -0.102 41.944 42.059 -0.023 0.000 0.973 33 L HN -0.079 nan 8.230 nan 0.000 0.451 34 A N -0.338 122.515 122.820 0.056 0.000 2.070 34 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 34 A C 1.990 179.602 177.584 0.047 0.000 1.603 34 A CA 0.501 52.607 52.037 0.116 0.000 0.639 34 A CB -0.354 18.726 19.000 0.135 0.000 1.235 34 A HN 0.219 nan 8.150 nan 0.000 0.518 35 M N 0.077 119.725 119.600 0.080 0.000 2.294 35 M HA -0.381 4.098 4.480 -0.000 0.000 0.249 35 M C 2.490 178.812 176.300 0.037 0.000 1.068 35 M CA 2.996 58.396 55.300 0.167 0.000 1.063 35 M CB -2.182 30.520 32.600 0.170 0.000 1.315 35 M HN 0.646 nan 8.290 nan 0.000 0.417 36 R N 0.361 120.865 120.500 0.008 0.000 2.103 36 R HA -0.112 4.227 4.340 -0.000 0.000 0.234 36 R C 2.252 178.485 176.300 -0.110 0.000 1.132 36 R CA 2.361 58.433 56.100 -0.047 0.000 0.925 36 R CB -1.779 28.486 30.300 -0.059 0.000 0.842 36 R HN 0.597 nan 8.270 nan 0.000 0.430 37 I N 0.010 120.519 120.570 -0.101 0.000 2.163 37 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 37 I C 2.982 179.014 176.117 -0.142 0.000 1.085 37 I CA 1.751 62.975 61.300 -0.126 0.000 1.347 37 I CB -0.491 37.495 38.000 -0.025 0.000 1.044 37 I HN 0.620 nan 8.210 nan 0.000 0.408 38 C N 0.918 120.085 119.300 -0.222 0.000 2.429 38 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 38 C C 2.885 177.489 174.990 -0.642 0.000 1.262 38 C CA 1.414 60.063 59.018 -0.616 0.000 1.733 38 C CB -1.020 26.045 27.740 -1.124 0.000 2.010 38 C HN 0.523 nan 8.230 nan 0.000 0.483 39 E N -0.662 119.094 120.200 -0.739 0.000 2.058 39 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 39 E C 2.062 178.497 176.600 -0.275 0.000 0.997 39 E CA 1.517 57.505 56.400 -0.687 0.000 0.801 39 E CB -0.734 28.803 29.700 -0.272 0.000 0.746 39 E HN 0.848 nan 8.360 nan 0.000 0.450 40 H N -1.281 117.624 119.070 -0.274 0.000 2.389 40 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 40 H C 1.863 177.108 175.328 -0.139 0.000 1.081 40 H CA 1.337 57.269 56.048 -0.193 0.000 1.345 40 H CB 0.127 29.762 29.762 -0.210 0.000 1.393 40 H HN 0.224 nan 8.280 nan 0.000 0.520 41 Y N 0.566 120.705 120.300 -0.269 0.000 2.145 41 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 41 Y C 2.850 178.365 175.900 -0.642 0.000 1.145 41 Y CA 0.945 58.755 58.100 -0.482 0.000 1.148 41 Y CB -0.737 37.487 38.460 -0.392 0.000 0.981 41 Y HN 0.024 nan 8.280 nan 0.000 0.507 42 V N -0.883 118.848 119.914 -0.305 0.000 2.255 42 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 42 V C 2.296 178.275 176.094 -0.192 0.000 1.051 42 V CA 2.377 64.534 62.300 -0.238 0.000 1.018 42 V CB -1.302 30.415 31.823 -0.178 0.000 0.641 42 V HN 0.369 nan 8.190 nan 0.000 0.445 43 T N 0.303 114.752 114.554 -0.174 0.000 2.635 43 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 43 T C 1.935 176.542 174.700 -0.155 0.000 1.040 43 T CA 2.004 64.029 62.100 -0.124 0.000 1.156 43 T CB -0.349 68.468 68.868 -0.085 0.000 0.863 43 T HN 0.272 nan 8.240 nan 0.000 0.430 44 V N 1.992 121.761 119.914 -0.242 0.000 2.261 44 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 44 V C 3.014 179.000 176.094 -0.180 0.000 1.047 44 V CA 2.262 64.430 62.300 -0.220 0.000 1.015 44 V CB -1.456 30.189 31.823 -0.296 0.000 0.642 44 V HN 0.762 nan 8.190 nan 0.000 0.446 45 T N -1.823 112.584 114.554 -0.245 0.000 2.867 45 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 45 T C 2.039 176.647 174.700 -0.153 0.000 1.057 45 T CA 2.002 63.965 62.100 -0.229 0.000 1.136 45 T CB -0.535 68.122 68.868 -0.351 0.000 0.874 45 T HN 0.559 nan 8.240 nan 0.000 0.466 46 Q N 2.064 121.784 119.800 -0.133 0.000 2.020 46 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 46 Q C 2.238 178.195 176.000 -0.071 0.000 0.982 46 Q CA 2.236 57.990 55.803 -0.082 0.000 0.838 46 Q CB -0.872 27.829 28.738 -0.060 0.000 0.899 46 Q HN 0.835 nan 8.270 nan 0.000 0.423 47 K N -0.524 119.832 120.400 -0.074 0.000 2.097 47 K HA -0.001 4.318 4.320 -0.000 0.000 0.206 47 K C 1.958 178.525 176.600 -0.055 0.000 1.049 47 K CA 1.368 57.621 56.287 -0.057 0.000 0.933 47 K CB -0.162 32.306 32.500 -0.053 0.000 0.717 47 K HN 0.451 nan 8.250 nan 0.000 0.442 48 L N -0.314 120.867 121.223 -0.070 0.000 2.529 48 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 48 L C 0.817 177.642 176.870 -0.074 0.000 1.113 48 L CA 0.461 55.264 54.840 -0.062 0.000 0.861 48 L CB 0.393 42.418 42.059 -0.056 0.000 1.012 48 L HN 0.541 nan 8.230 nan 0.000 0.461 49 G N 1.317 110.064 108.800 -0.089 0.000 2.248 49 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 49 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 49 G C -0.088 174.726 174.900 -0.144 0.000 1.082 49 G CA -0.215 44.828 45.100 -0.097 0.000 0.863 49 G HN 0.250 nan 8.290 nan 0.000 0.495 50 I N 0.823 121.283 120.570 -0.183 0.000 2.339 50 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 50 I C -1.893 174.063 176.117 -0.268 0.000 0.994 50 I CA -2.565 58.551 61.300 -0.306 0.000 1.191 50 I CB 1.841 39.638 38.000 -0.338 0.000 1.343 50 I HN -0.107 nan 8.210 nan 0.000 0.458 51 P HA 0.003 nan 4.420 nan 0.000 0.266 51 P C -1.483 175.690 177.300 -0.211 0.000 1.195 51 P CA 0.321 63.280 63.100 -0.235 0.000 0.768 51 P CB 0.267 31.805 31.700 -0.270 0.000 0.838 52 Y N 2.674 122.793 120.300 -0.301 0.000 2.504 52 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 52 Y C -1.649 174.102 175.900 -0.249 0.000 1.023 52 Y CA -0.955 56.962 58.100 -0.305 0.000 1.020 52 Y CB 1.626 39.952 38.460 -0.223 0.000 1.282 52 Y HN 0.119 nan 8.280 nan 0.000 0.454 53 V N 6.570 125.820 119.914 -1.107 0.000 2.623 53 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 53 V C -1.193 174.276 176.094 -1.042 0.000 1.054 53 V CA -0.966 60.822 62.300 -0.853 0.000 0.882 53 V CB 1.731 33.285 31.823 -0.449 0.000 1.002 53 V HN 0.672 nan 8.190 nan 0.000 0.424 54 F N 5.168 124.629 119.950 -0.815 0.000 2.404 54 F HA 0.717 5.244 4.527 -0.000 0.000 0.345 54 F C 0.082 175.805 175.800 -0.127 0.000 1.110 54 F CA -0.401 57.385 58.000 -0.357 0.000 1.130 54 F CB 1.181 40.152 39.000 -0.048 0.000 1.129 54 F HN 0.551 nan 8.300 nan 0.000 0.500 55 K N 5.014 125.040 120.400 -0.624 0.000 2.316 55 K HA 0.903 5.223 4.320 -0.000 0.000 0.251 55 K C -2.024 174.289 176.600 -0.478 0.000 0.934 55 K CA -0.468 55.570 56.287 -0.414 0.000 0.802 55 K CB 1.909 34.178 32.500 -0.385 0.000 1.171 55 K HN 0.799 nan 8.250 nan 0.000 0.426 56 A N 1.964 124.755 122.820 -0.049 0.000 2.573 56 A HA 0.512 4.832 4.320 -0.000 0.000 0.299 56 A C -1.368 176.404 177.584 0.313 0.000 1.060 56 A CA -0.894 51.216 52.037 0.123 0.000 0.736 56 A CB 1.137 20.287 19.000 0.250 0.000 1.280 56 A HN 0.662 nan 8.150 nan 0.000 0.401 57 S N 0.949 116.768 115.700 0.198 0.000 2.586 57 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 57 S C 0.402 175.096 174.600 0.157 0.000 1.281 57 S CA -0.085 58.197 58.200 0.138 0.000 1.035 57 S CB 0.395 63.630 63.200 0.058 0.000 0.962 57 S HN 1.282 nan 8.310 nan 0.000 0.512 58 F N -0.406 119.680 119.950 0.227 0.000 2.695 58 F HA 0.550 5.076 4.527 -0.000 0.000 0.303 58 F C 0.058 175.929 175.800 0.118 0.000 1.091 58 F CA -0.670 57.403 58.000 0.122 0.000 1.300 58 F CB 0.173 39.251 39.000 0.130 0.000 1.071 58 F HN 0.449 nan 8.300 nan 0.000 0.578 59 D N 0.838 121.155 120.400 -0.138 0.000 2.795 59 D HA 0.154 4.794 4.640 -0.000 0.000 0.206 59 D C -1.558 174.604 176.300 -0.230 0.000 1.278 59 D CA -0.438 53.513 54.000 -0.081 0.000 0.839 59 D CB 1.419 42.224 40.800 0.008 0.000 1.700 59 D HN -0.103 nan 8.370 nan 0.000 0.549 60 K N 2.835 123.151 120.400 -0.140 0.000 2.206 60 K HA 0.520 4.840 4.320 -0.000 0.000 0.268 60 K C 0.499 176.989 176.600 -0.184 0.000 1.111 60 K CA -0.313 55.887 56.287 -0.146 0.000 0.955 60 K CB 1.053 33.522 32.500 -0.051 0.000 1.406 60 K HN 0.455 nan 8.250 nan 0.000 0.427 61 A N 3.080 125.693 122.820 -0.344 0.000 2.238 61 A HA -0.050 4.270 4.320 -0.000 0.000 0.208 61 A C 0.723 178.246 177.584 -0.103 0.000 1.177 61 A CA 0.344 52.215 52.037 -0.276 0.000 0.804 61 A CB -0.567 18.126 19.000 -0.512 0.000 0.823 61 A HN 0.849 nan 8.150 nan 0.000 0.482 62 N N -1.698 116.968 118.700 -0.056 0.000 2.622 62 N HA 0.221 4.961 4.740 -0.000 0.000 0.293 62 N C -0.001 175.538 175.510 0.048 0.000 1.788 62 N CA -0.562 52.511 53.050 0.038 0.000 0.860 62 N CB 0.543 39.110 38.487 0.134 0.000 1.388 62 N HN 0.153 nan 8.380 nan 0.000 0.496 63 R N 0.278 120.788 120.500 0.017 0.000 2.650 63 R HA 0.214 4.554 4.340 -0.000 0.000 0.232 63 R C 1.526 177.843 176.300 0.028 0.000 1.247 63 R CA 0.474 56.588 56.100 0.024 0.000 1.061 63 R CB 0.484 30.791 30.300 0.010 0.000 1.279 63 R HN 0.350 nan 8.270 nan 0.000 0.549 64 S N -1.120 114.594 115.700 0.022 0.000 2.439 64 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 64 S C 0.687 175.292 174.600 0.008 0.000 1.029 64 S CA 0.533 58.743 58.200 0.016 0.000 0.946 64 S CB 0.194 63.403 63.200 0.016 0.000 0.797 64 S HN 0.619 nan 8.310 nan 0.000 0.504 65 S N -0.191 115.514 115.700 0.008 0.000 2.548 65 S HA 0.803 5.273 4.470 -0.000 0.000 0.286 65 S C 0.839 175.442 174.600 0.005 0.000 1.098 65 S CA -0.369 57.834 58.200 0.005 0.000 0.930 65 S CB 0.879 64.082 63.200 0.005 0.000 1.070 65 S HN 0.977 nan 8.310 nan 0.000 0.480 66 I N 0.335 120.907 120.570 0.004 0.000 2.700 66 I HA 0.215 4.384 4.170 -0.000 0.000 0.261 66 I C 1.959 178.080 176.117 0.007 0.000 1.219 66 I CA 2.734 64.037 61.300 0.005 0.000 1.463 66 I CB -2.350 35.653 38.000 0.005 0.000 1.092 66 I HN 1.157 nan 8.210 nan 0.000 0.452 67 H N -0.740 118.334 119.070 0.007 0.000 2.648 67 H HA 0.743 5.299 4.556 -0.000 0.000 0.265 67 H C 1.754 177.087 175.328 0.009 0.000 0.961 67 H CA 0.909 56.962 56.048 0.008 0.000 1.185 67 H CB -0.737 29.029 29.762 0.007 0.000 1.449 67 H HN 1.036 nan 8.280 nan 0.000 0.523 68 S N -0.031 115.674 115.700 0.009 0.000 2.568 68 S HA 0.462 4.931 4.470 -0.000 0.000 0.282 68 S C 0.744 175.350 174.600 0.011 0.000 1.338 68 S CA 0.008 58.215 58.200 0.010 0.000 1.045 68 S CB -1.291 61.915 63.200 0.010 0.000 0.873 68 S HN 1.470 nan 8.310 nan 0.000 0.516 69 Y N 1.446 121.754 120.300 0.015 0.000 2.805 69 Y HA 0.282 4.832 4.550 -0.000 0.000 0.331 69 Y C 1.264 177.174 175.900 0.016 0.000 1.241 69 Y CA 0.467 58.578 58.100 0.019 0.000 1.546 69 Y CB -0.503 37.971 38.460 0.023 0.000 1.248 69 Y HN 0.848 nan 8.280 nan 0.000 0.559 70 R N 2.483 122.994 120.500 0.018 0.000 2.437 70 R HA 0.446 4.786 4.340 -0.000 0.000 0.257 70 R C 0.943 177.258 176.300 0.025 0.000 0.927 70 R CA 0.564 56.669 56.100 0.009 0.000 1.078 70 R CB 0.720 31.022 30.300 0.002 0.000 1.161 70 R HN 1.500 nan 8.270 nan 0.000 0.529 71 G N 1.531 110.357 108.800 0.042 0.000 2.434 71 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.671 71 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.671 71 G C -2.236 172.707 174.900 0.072 0.000 1.280 71 G CA -0.684 44.453 45.100 0.063 0.000 0.975 71 G HN -0.044 nan 8.290 nan 0.000 0.510 72 P HA 0.315 nan 4.420 nan 0.000 0.241 72 P C 1.107 178.459 177.300 0.087 0.000 1.191 72 P CA 1.911 65.049 63.100 0.063 0.000 0.771 72 P CB 0.080 31.800 31.700 0.033 0.000 0.929 73 G N 0.715 109.612 108.800 0.161 0.000 2.730 73 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.686 73 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.686 73 G C 0.076 175.077 174.900 0.170 0.000 1.343 73 G CA -0.369 44.848 45.100 0.195 0.000 0.826 73 G HN 0.200 nan 8.290 nan 0.000 0.582 74 L N 1.643 122.930 121.223 0.107 0.000 1.951 74 L HA -0.036 4.304 4.340 -0.000 0.000 0.222 74 L C 3.152 179.867 176.870 -0.258 0.000 1.078 74 L CA 3.989 58.618 54.840 -0.353 0.000 0.778 74 L CB -1.680 40.249 42.059 -0.216 0.000 0.893 74 L HN 1.597 nan 8.230 nan 0.000 0.436 75 E N -0.383 119.750 120.200 -0.111 0.000 2.035 75 E HA -0.313 4.037 4.350 -0.000 0.000 0.204 75 E C 2.150 178.712 176.600 -0.062 0.000 1.025 75 E CA 2.832 59.189 56.400 -0.072 0.000 0.835 75 E CB -1.538 28.144 29.700 -0.030 0.000 0.764 75 E HN 0.726 nan 8.360 nan 0.000 0.457 76 E N 0.299 120.475 120.200 -0.039 0.000 2.110 76 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 76 E C 2.638 179.197 176.600 -0.069 0.000 0.988 76 E CA 1.585 57.964 56.400 -0.034 0.000 0.804 76 E CB -1.346 28.347 29.700 -0.011 0.000 0.745 76 E HN 0.716 nan 8.360 nan 0.000 0.458 77 G N -0.099 108.647 108.800 -0.091 0.000 2.418 77 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 77 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 77 G C 1.769 176.507 174.900 -0.269 0.000 1.158 77 G CA 1.367 46.353 45.100 -0.190 0.000 0.771 77 G HN 0.383 nan 8.290 nan 0.000 0.545 78 M N 1.288 120.820 119.600 -0.113 0.000 2.108 78 M HA -0.007 4.473 4.480 -0.000 0.000 0.261 78 M C 2.982 179.311 176.300 0.049 0.000 1.066 78 M CA 1.756 57.085 55.300 0.049 0.000 1.107 78 M CB -1.380 31.221 32.600 0.002 0.000 1.356 78 M HN 0.420 nan 8.290 nan 0.000 0.406 79 K N 0.874 121.266 120.400 -0.013 0.000 2.020 79 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 79 K C 1.910 178.515 176.600 0.007 0.000 1.050 79 K CA 2.099 58.386 56.287 -0.000 0.000 0.929 79 K CB -1.548 30.943 32.500 -0.016 0.000 0.714 79 K HN 0.484 nan 8.250 nan 0.000 0.443 80 I N -0.766 119.774 120.570 -0.050 0.000 2.163 80 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 80 I C 2.542 178.694 176.117 0.059 0.000 1.085 80 I CA 1.396 62.671 61.300 -0.043 0.000 1.347 80 I CB -0.401 37.523 38.000 -0.127 0.000 1.044 80 I HN 0.233 nan 8.210 nan 0.000 0.408 81 F N 1.192 121.205 119.950 0.105 0.000 2.095 81 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 81 F C 2.754 178.601 175.800 0.078 0.000 1.104 81 F CA 1.223 59.295 58.000 0.119 0.000 1.232 81 F CB -1.110 37.962 39.000 0.120 0.000 0.987 81 F HN 0.123 nan 8.300 nan 0.000 0.475 82 Q N 0.122 120.068 119.800 0.243 0.000 2.197 82 Q HA -0.261 4.079 4.340 -0.000 0.000 0.207 82 Q C 2.209 178.263 176.000 0.090 0.000 0.984 82 Q CA 1.905 57.788 55.803 0.133 0.000 0.869 82 Q CB -0.584 28.204 28.738 0.083 0.000 0.906 82 Q HN 0.658 nan 8.270 nan 0.000 0.426 83 E N -0.009 120.241 120.200 0.084 0.000 2.190 83 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 83 E C 2.068 178.685 176.600 0.028 0.000 0.978 83 E CA 0.001 56.419 56.400 0.029 0.000 0.839 83 E CB 0.082 29.791 29.700 0.015 0.000 0.787 83 E HN 0.249 nan 8.360 nan 0.000 0.473 84 L N 0.863 122.159 121.223 0.122 0.000 2.083 84 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 84 L C 2.615 179.589 176.870 0.174 0.000 1.083 84 L CA 1.307 56.270 54.840 0.206 0.000 0.752 84 L CB -0.311 41.886 42.059 0.229 0.000 0.899 84 L HN 0.141 nan 8.230 nan 0.000 0.433 85 K N -0.676 119.800 120.400 0.128 0.000 2.001 85 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 85 K C 2.216 178.836 176.600 0.033 0.000 1.048 85 K CA 1.090 57.429 56.287 0.087 0.000 0.932 85 K CB -0.058 32.488 32.500 0.076 0.000 0.715 85 K HN 0.205 nan 8.250 nan 0.000 0.437 86 Q N 0.121 119.919 119.800 -0.002 0.000 2.084 86 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 86 Q C 2.122 178.048 176.000 -0.123 0.000 0.978 86 Q CA 1.692 57.467 55.803 -0.047 0.000 0.844 86 Q CB -0.622 28.088 28.738 -0.046 0.000 0.898 86 Q HN 0.308 nan 8.270 nan 0.000 0.426 87 T N -0.074 114.342 114.554 -0.229 0.000 2.904 87 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 87 T C 0.925 175.204 174.700 -0.702 0.000 1.059 87 T CA 1.023 62.797 62.100 -0.543 0.000 1.137 87 T CB -0.073 68.291 68.868 -0.839 0.000 0.879 87 T HN 0.159 nan 8.240 nan 0.000 0.467 88 F N -0.475 119.464 119.950 -0.018 0.000 2.789 88 F HA 0.440 4.967 4.527 -0.000 0.000 0.320 88 F C 1.679 177.478 175.800 -0.003 0.000 1.079 88 F CA -0.361 57.630 58.000 -0.016 0.000 1.205 88 F CB 0.032 39.013 39.000 -0.032 0.000 1.046 88 F HN 0.169 nan 8.300 nan 0.000 0.586 89 G N 2.081 110.962 108.800 0.136 0.000 2.225 89 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.264 89 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.264 89 G C -0.062 174.889 174.900 0.085 0.000 1.060 89 G CA 0.182 45.332 45.100 0.084 0.000 0.833 89 G HN 0.481 nan 8.290 nan 0.000 0.498 90 V N -4.683 115.294 119.914 0.104 0.000 2.966 90 V HA 1.023 5.142 4.120 -0.000 0.000 0.317 90 V C 0.527 176.632 176.094 0.018 0.000 1.070 90 V CA -0.539 61.800 62.300 0.065 0.000 1.008 90 V CB 1.300 33.174 31.823 0.086 0.000 1.070 90 V HN 1.125 nan 8.190 nan 0.000 0.457 91 K N 1.465 121.839 120.400 -0.044 0.000 2.118 91 K HA 0.834 5.154 4.320 -0.000 0.000 0.264 91 K C -0.719 175.828 176.600 -0.089 0.000 1.000 91 K CA -0.515 55.729 56.287 -0.072 0.000 0.929 91 K CB 0.921 33.357 32.500 -0.106 0.000 1.021 91 K HN 0.798 nan 8.250 nan 0.000 0.463 92 I N 0.939 121.449 120.570 -0.100 0.000 2.686 92 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 92 I C -0.783 175.233 176.117 -0.169 0.000 1.114 92 I CA -1.034 60.178 61.300 -0.147 0.000 1.038 92 I CB 2.153 39.986 38.000 -0.278 0.000 1.238 92 I HN 0.739 nan 8.210 nan 0.000 0.420 93 I N 3.906 124.386 120.570 -0.151 0.000 2.545 93 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 93 I C -1.036 175.033 176.117 -0.080 0.000 1.040 93 I CA 0.148 61.402 61.300 -0.077 0.000 1.068 93 I CB 2.070 40.096 38.000 0.044 0.000 1.251 93 I HN 0.611 nan 8.210 nan 0.000 0.424 94 T N 4.510 119.049 114.554 -0.026 0.000 2.868 94 T HA 0.381 4.730 4.350 -0.000 0.000 0.306 94 T C -1.727 173.007 174.700 0.056 0.000 1.224 94 T CA -0.660 61.493 62.100 0.089 0.000 1.012 94 T CB 1.276 70.313 68.868 0.282 0.000 1.221 94 T HN 0.726 nan 8.240 nan 0.000 0.499 95 D N 1.559 121.944 120.400 -0.023 0.000 2.253 95 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 95 D C 0.257 176.308 176.300 -0.416 0.000 1.049 95 D CA -0.546 53.346 54.000 -0.180 0.000 0.929 95 D CB 1.096 41.791 40.800 -0.175 0.000 1.176 95 D HN 0.471 nan 8.370 nan 0.000 0.437 96 V N -1.597 118.058 119.914 -0.433 0.000 2.769 96 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 96 V C -0.369 175.344 176.094 -0.636 0.000 1.061 96 V CA -0.683 61.383 62.300 -0.389 0.000 0.931 96 V CB 1.617 33.438 31.823 -0.004 0.000 1.010 96 V HN 0.698 nan 8.190 nan 0.000 0.433 97 H N 0.413 119.530 119.070 0.078 0.000 3.046 97 H HA 0.477 5.033 4.556 -0.000 0.000 0.262 97 H C 0.051 175.424 175.328 0.076 0.000 1.044 97 H CA -0.040 56.041 56.048 0.055 0.000 1.209 97 H CB 0.754 30.533 29.762 0.027 0.000 1.507 97 H HN 0.723 nan 8.280 nan 0.000 0.507 98 E N 0.583 120.882 120.200 0.164 0.000 2.369 98 E HA 0.174 4.524 4.350 -0.000 0.000 0.270 98 E C -2.035 174.620 176.600 0.093 0.000 0.909 98 E CA -1.969 54.506 56.400 0.126 0.000 0.775 98 E CB 2.292 32.071 29.700 0.133 0.000 1.270 98 E HN -0.103 nan 8.360 nan 0.000 0.445 99 P HA -0.163 nan 4.420 nan 0.000 0.216 99 P C 1.247 178.581 177.300 0.057 0.000 1.150 99 P CA 1.462 64.594 63.100 0.052 0.000 0.837 99 P CB 0.063 31.784 31.700 0.035 0.000 0.786 100 S N -1.397 114.340 115.700 0.062 0.000 2.603 100 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 100 S C 1.732 176.373 174.600 0.069 0.000 0.972 100 S CA 0.525 58.760 58.200 0.058 0.000 0.935 100 S CB -0.885 62.347 63.200 0.053 0.000 0.769 100 S HN 0.262 nan 8.310 nan 0.000 0.536 101 Q N 0.442 120.299 119.800 0.095 0.000 2.373 101 Q HA 0.342 4.682 4.340 -0.000 0.000 0.210 101 Q C 2.452 178.511 176.000 0.098 0.000 0.913 101 Q CA 0.540 56.412 55.803 0.116 0.000 0.911 101 Q CB -0.327 28.540 28.738 0.214 0.000 1.040 101 Q HN 0.659 nan 8.270 nan 0.000 0.521 102 A N 1.362 124.234 122.820 0.086 0.000 1.881 102 A HA -0.358 3.962 4.320 -0.000 0.000 0.219 102 A C 2.052 179.672 177.584 0.061 0.000 1.215 102 A CA 2.200 54.283 52.037 0.076 0.000 0.648 102 A CB -0.588 18.454 19.000 0.070 0.000 0.832 102 A HN 0.272 nan 8.150 nan 0.000 0.455 103 Q N -0.503 119.325 119.800 0.047 0.000 2.020 103 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 103 Q C -0.572 175.444 176.000 0.027 0.000 0.974 103 Q CA 1.908 57.732 55.803 0.036 0.000 0.829 103 Q CB -0.894 27.862 28.738 0.029 0.000 0.894 103 Q HN 0.473 nan 8.270 nan 0.000 0.433 104 P HA -0.208 nan 4.420 nan 0.000 0.217 104 P C 0.957 178.256 177.300 -0.001 0.000 1.151 104 P CA 1.328 64.431 63.100 0.004 0.000 0.849 104 P CB 0.022 31.718 31.700 -0.006 0.000 0.787 105 V N -0.537 119.384 119.914 0.011 0.000 2.488 105 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 105 V C 2.423 178.535 176.094 0.031 0.000 1.046 105 V CA 1.867 64.182 62.300 0.024 0.000 1.053 105 V CB -1.620 30.258 31.823 0.092 0.000 0.679 105 V HN 0.092 nan 8.190 nan 0.000 0.458 106 A N -0.028 122.812 122.820 0.033 0.000 1.933 106 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 106 A C 1.915 179.507 177.584 0.014 0.000 1.175 106 A CA 1.893 53.943 52.037 0.023 0.000 0.628 106 A CB -0.581 18.437 19.000 0.030 0.000 0.814 106 A HN 0.516 nan 8.150 nan 0.000 0.444 107 D N -0.533 119.876 120.400 0.016 0.000 2.221 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 107 D C 1.814 178.122 176.300 0.014 0.000 0.982 107 D CA 1.450 55.459 54.000 0.014 0.000 0.857 107 D CB -0.018 40.790 40.800 0.013 0.000 0.934 107 D HN 0.314 nan 8.370 nan 0.000 0.475 108 V N -0.060 119.864 119.914 0.017 0.000 2.788 108 V HA 0.026 4.145 4.120 -0.000 0.000 0.241 108 V C 1.144 177.233 176.094 -0.008 0.000 1.083 108 V CA 0.410 62.726 62.300 0.027 0.000 1.103 108 V CB 0.513 32.378 31.823 0.071 0.000 0.800 108 V HN 0.041 nan 8.190 nan 0.000 0.476 109 V N -2.164 117.723 119.914 -0.045 0.000 3.211 109 V HA 0.481 4.601 4.120 -0.000 0.000 0.319 109 V C 0.624 176.680 176.094 -0.063 0.000 1.096 109 V CA -0.279 61.954 62.300 -0.111 0.000 1.029 109 V CB 1.391 33.089 31.823 -0.209 0.000 1.137 109 V HN 0.230 nan 8.190 nan 0.000 0.453 110 D N 0.052 120.409 120.400 -0.072 0.000 2.277 110 D HA 0.171 4.810 4.640 -0.000 0.000 0.209 110 D C 0.137 176.422 176.300 -0.024 0.000 0.970 110 D CA 1.105 55.081 54.000 -0.039 0.000 0.874 110 D CB 1.177 41.953 40.800 -0.041 0.000 0.982 110 D HN 0.399 nan 8.370 nan 0.000 0.504 111 V N 2.790 122.686 119.914 -0.030 0.000 2.577 111 V HA 0.335 4.455 4.120 -0.000 0.000 0.303 111 V C -0.072 176.010 176.094 -0.020 0.000 1.042 111 V CA -0.934 61.359 62.300 -0.012 0.000 0.872 111 V CB 2.222 34.064 31.823 0.032 0.000 0.998 111 V HN 0.002 nan 8.190 nan 0.000 0.423 112 I N 1.677 122.236 120.570 -0.017 0.000 2.412 112 I HA 0.721 4.891 4.170 -0.000 0.000 0.296 112 I C -0.399 175.702 176.117 -0.026 0.000 0.987 112 I CA -0.543 60.756 61.300 -0.002 0.000 1.180 112 I CB 1.548 39.565 38.000 0.029 0.000 1.340 112 I HN 0.702 nan 8.210 nan 0.000 0.455 113 Q N 4.732 124.514 119.800 -0.029 0.000 2.293 113 Q HA 0.457 4.797 4.340 -0.000 0.000 0.261 113 Q C -1.568 174.393 176.000 -0.065 0.000 0.960 113 Q CA -0.987 54.781 55.803 -0.058 0.000 0.882 113 Q CB 2.279 30.991 28.738 -0.044 0.000 1.275 113 Q HN 0.785 nan 8.270 nan 0.000 0.445 114 L N 6.992 128.186 121.223 -0.047 0.000 2.261 114 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 114 L C -2.506 174.331 176.870 -0.056 0.000 1.059 114 L CA -1.878 52.959 54.840 -0.005 0.000 0.816 114 L CB 0.914 43.032 42.059 0.099 0.000 1.191 114 L HN 0.548 nan 8.230 nan 0.000 0.431 115 P HA 0.068 nan 4.420 nan 0.000 0.267 115 P C 0.141 177.390 177.300 -0.085 0.000 1.200 115 P CA 0.283 63.323 63.100 -0.099 0.000 0.772 115 P CB 0.728 32.415 31.700 -0.022 0.000 0.855 116 A N 2.593 125.296 122.820 -0.195 0.000 1.892 116 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 116 A C 1.674 179.337 177.584 0.132 0.000 1.188 116 A CA 1.781 53.737 52.037 -0.135 0.000 0.631 116 A CB -1.647 17.202 19.000 -0.251 0.000 0.822 116 A HN 0.513 nan 8.150 nan 0.000 0.447 117 F N -0.335 119.689 119.950 0.124 0.000 2.333 117 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 117 F C 1.501 177.410 175.800 0.182 0.000 1.083 117 F CA 0.396 58.533 58.000 0.229 0.000 1.395 117 F CB -0.612 38.474 39.000 0.143 0.000 1.056 117 F HN 0.113 nan 8.300 nan 0.000 0.529 118 L N -1.161 120.231 121.223 0.282 0.000 2.910 118 L HA 0.385 4.725 4.340 -0.000 0.000 0.252 118 L C 1.952 178.900 176.870 0.130 0.000 1.195 118 L CA 0.093 55.043 54.840 0.184 0.000 1.003 118 L CB -0.538 41.608 42.059 0.145 0.000 1.328 118 L HN -0.039 nan 8.230 nan 0.000 0.540 119 A N 0.502 123.399 122.820 0.129 0.000 2.178 119 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 119 A C 2.103 179.733 177.584 0.077 0.000 1.157 119 A CA 1.172 53.259 52.037 0.084 0.000 0.689 119 A CB -0.259 18.758 19.000 0.028 0.000 0.787 119 A HN 0.423 nan 8.150 nan 0.000 0.465 120 R N -1.183 119.375 120.500 0.097 0.000 2.543 120 R HA 0.159 4.499 4.340 -0.000 0.000 0.323 120 R C -0.607 175.721 176.300 0.046 0.000 1.002 120 R CA -0.129 56.014 56.100 0.072 0.000 1.106 120 R CB 0.385 30.751 30.300 0.110 0.000 1.280 120 R HN 0.319 nan 8.270 nan 0.000 0.549 121 Q N 0.369 120.193 119.800 0.040 0.000 2.331 121 Q HA 0.181 4.520 4.340 -0.000 0.000 0.257 121 Q C 0.701 176.688 176.000 -0.022 0.000 0.957 121 Q CA 0.187 56.002 55.803 0.021 0.000 0.923 121 Q CB 1.690 30.452 28.738 0.041 0.000 1.212 121 Q HN 0.004 nan 8.270 nan 0.000 0.443 122 T N 1.694 116.229 114.554 -0.032 0.000 2.665 122 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 122 T C 0.675 175.331 174.700 -0.074 0.000 1.035 122 T CA 1.698 63.759 62.100 -0.065 0.000 1.151 122 T CB 0.019 68.859 68.868 -0.045 0.000 0.862 122 T HN 0.526 nan 8.240 nan 0.000 0.438 123 D N 0.695 121.071 120.400 -0.039 0.000 2.144 123 D HA -0.025 4.615 4.640 -0.000 0.000 0.199 123 D C 2.004 178.284 176.300 -0.034 0.000 0.984 123 D CA 0.475 54.456 54.000 -0.031 0.000 0.834 123 D CB -0.421 40.375 40.800 -0.007 0.000 0.955 123 D HN 0.179 nan 8.370 nan 0.000 0.465 124 L N 0.514 121.722 121.223 -0.025 0.000 2.056 124 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 124 L C 2.181 179.018 176.870 -0.056 0.000 1.078 124 L CA 1.251 56.085 54.840 -0.009 0.000 0.749 124 L CB -0.562 41.510 42.059 0.022 0.000 0.901 124 L HN -0.135 nan 8.230 nan 0.000 0.433 125 V N 0.394 120.213 119.914 -0.158 0.000 2.287 125 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 125 V C 3.035 178.878 176.094 -0.419 0.000 1.053 125 V CA 2.220 64.254 62.300 -0.444 0.000 1.027 125 V CB -1.379 30.080 31.823 -0.606 0.000 0.646 125 V HN 0.673 nan 8.190 nan 0.000 0.447 126 E N -0.018 120.036 120.200 -0.243 0.000 2.051 126 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 126 E C 2.229 178.793 176.600 -0.060 0.000 0.991 126 E CA 1.870 58.182 56.400 -0.146 0.000 0.799 126 E CB -0.958 28.686 29.700 -0.093 0.000 0.748 126 E HN 0.705 nan 8.360 nan 0.000 0.449 127 A N 0.191 122.992 122.820 -0.032 0.000 1.877 127 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 127 A C 2.559 180.169 177.584 0.043 0.000 1.186 127 A CA 2.059 54.102 52.037 0.011 0.000 0.620 127 A CB -0.413 18.599 19.000 0.020 0.000 0.822 127 A HN 0.511 nan 8.150 nan 0.000 0.443 128 M N -0.669 118.967 119.600 0.060 0.000 2.117 128 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 128 M C 2.531 178.969 176.300 0.229 0.000 1.065 128 M CA 1.408 56.801 55.300 0.156 0.000 1.114 128 M CB -0.404 32.337 32.600 0.236 0.000 1.361 128 M HN 0.520 nan 8.290 nan 0.000 0.408 129 A N 0.906 123.830 122.820 0.173 0.000 1.877 129 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 129 A C 2.349 180.013 177.584 0.134 0.000 1.186 129 A CA 2.505 54.679 52.037 0.228 0.000 0.620 129 A CB -1.100 17.933 19.000 0.055 0.000 0.822 129 A HN 0.472 nan 8.150 nan 0.000 0.443 130 K N -1.156 119.286 120.400 0.070 0.000 2.280 130 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 130 K C 2.028 178.659 176.600 0.052 0.000 1.047 130 K CA 2.067 58.385 56.287 0.050 0.000 0.942 130 K CB -1.745 30.773 32.500 0.030 0.000 0.739 130 K HN 0.452 nan 8.250 nan 0.000 0.457 131 T N -0.999 113.593 114.554 0.064 0.000 2.803 131 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 131 T C 1.728 176.456 174.700 0.046 0.000 1.052 131 T CA 2.131 64.263 62.100 0.053 0.000 1.136 131 T CB -0.565 68.340 68.868 0.062 0.000 0.864 131 T HN 1.211 nan 8.240 nan 0.000 0.467 132 G N 0.373 109.207 108.800 0.056 0.000 2.179 132 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 132 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 132 G C 0.287 175.204 174.900 0.028 0.000 0.977 132 G CA 0.335 45.460 45.100 0.042 0.000 0.641 132 G HN 0.953 nan 8.290 nan 0.000 0.533 133 A N -0.518 122.319 122.820 0.029 0.000 2.296 133 A HA 0.732 5.052 4.320 -0.000 0.000 0.264 133 A C 0.840 178.417 177.584 -0.011 0.000 1.097 133 A CA 0.342 52.385 52.037 0.011 0.000 0.811 133 A CB 0.733 19.741 19.000 0.014 0.000 1.072 133 A HN 1.144 nan 8.150 nan 0.000 0.495 134 V N 1.638 121.538 119.914 -0.023 0.000 2.614 134 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 134 V C 0.012 176.054 176.094 -0.086 0.000 1.049 134 V CA -0.016 62.256 62.300 -0.047 0.000 1.038 134 V CB 0.702 32.515 31.823 -0.016 0.000 0.980 134 V HN 0.533 nan 8.190 nan 0.000 0.481 135 I N 4.147 124.613 120.570 -0.172 0.000 2.441 135 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 135 I C 0.025 175.990 176.117 -0.253 0.000 0.994 135 I CA -0.365 60.777 61.300 -0.264 0.000 1.144 135 I CB 1.527 39.167 38.000 -0.600 0.000 1.314 135 I HN 0.695 nan 8.210 nan 0.000 0.445 136 N N 4.840 123.412 118.700 -0.212 0.000 2.483 136 N HA 0.426 5.166 4.740 -0.000 0.000 0.267 136 N C -1.523 173.869 175.510 -0.198 0.000 0.998 136 N CA -0.337 52.581 53.050 -0.220 0.000 0.918 136 N CB 1.794 40.150 38.487 -0.218 0.000 1.215 136 N HN 0.287 nan 8.380 nan 0.000 0.500 137 V N 4.187 123.984 119.914 -0.195 0.000 2.383 137 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 137 V C 0.063 176.066 176.094 -0.151 0.000 1.036 137 V CA -0.599 61.620 62.300 -0.135 0.000 0.889 137 V CB 1.042 32.812 31.823 -0.087 0.000 0.985 137 V HN 0.550 nan 8.190 nan 0.000 0.459 138 K N 4.350 124.650 120.400 -0.167 0.000 2.297 138 K HA 0.214 4.534 4.320 -0.000 0.000 0.286 138 K C 0.052 176.552 176.600 -0.167 0.000 1.053 138 K CA -0.278 55.881 56.287 -0.214 0.000 0.940 138 K CB 0.767 33.100 32.500 -0.278 0.000 1.019 138 K HN 0.597 nan 8.250 nan 0.000 0.475 139 K N 4.575 124.883 120.400 -0.154 0.000 2.379 139 K HA 0.115 4.435 4.320 -0.000 0.000 0.284 139 K C -2.308 174.163 176.600 -0.214 0.000 1.044 139 K CA -1.408 54.787 56.287 -0.154 0.000 0.974 139 K CB 0.353 32.781 32.500 -0.121 0.000 0.962 139 K HN 0.145 nan 8.250 nan 0.000 0.474 140 P HA -0.019 nan 4.420 nan 0.000 0.265 140 P C -0.431 176.578 177.300 -0.486 0.000 1.193 140 P CA 0.064 62.813 63.100 -0.586 0.000 0.765 140 P CB 0.743 31.751 31.700 -1.154 0.000 0.823 141 Q N 2.151 121.810 119.800 -0.236 0.000 2.291 141 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 141 Q C 0.954 176.977 176.000 0.039 0.000 0.976 141 Q CA 1.554 57.357 55.803 0.000 0.000 0.875 141 Q CB -0.660 28.200 28.738 0.204 0.000 0.927 141 Q HN 0.639 nan 8.270 nan 0.000 0.450 142 F N -3.034 116.962 119.950 0.076 0.000 2.641 142 F HA 0.457 4.984 4.527 -0.000 0.000 0.302 142 F C -0.098 175.723 175.800 0.035 0.000 1.098 142 F CA -0.831 57.201 58.000 0.053 0.000 1.318 142 F CB 0.100 39.131 39.000 0.051 0.000 1.035 142 F HN -0.305 nan 8.300 nan 0.000 0.551 143 V N 1.186 120.961 119.914 -0.231 0.000 2.604 143 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 143 V C 0.153 176.194 176.094 -0.089 0.000 1.043 143 V CA -1.082 61.142 62.300 -0.127 0.000 0.888 143 V CB 1.942 33.642 31.823 -0.206 0.000 0.995 143 V HN 0.382 nan 8.190 nan 0.000 0.429 144 S N 5.645 121.320 115.700 -0.042 0.000 2.576 144 S HA 0.274 4.743 4.470 -0.000 0.000 0.276 144 S C -1.250 173.312 174.600 -0.063 0.000 1.339 144 S CA -0.785 57.387 58.200 -0.046 0.000 1.039 144 S CB 1.031 64.217 63.200 -0.023 0.000 0.902 144 S HN 0.655 nan 8.310 nan 0.000 0.516 145 P HA -0.086 nan 4.420 nan 0.000 0.216 145 P C 1.550 178.820 177.300 -0.050 0.000 1.150 145 P CA 1.786 64.838 63.100 -0.080 0.000 0.843 145 P CB -0.636 30.998 31.700 -0.110 0.000 0.787 146 G N -0.200 108.576 108.800 -0.039 0.000 2.586 146 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 146 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 146 G C 1.511 176.402 174.900 -0.015 0.000 1.128 146 G CA 0.330 45.417 45.100 -0.023 0.000 0.774 146 G HN 0.269 nan 8.290 nan 0.000 0.543 147 Q N -0.470 119.318 119.800 -0.020 0.000 2.319 147 Q HA 0.223 4.563 4.340 -0.000 0.000 0.202 147 Q C 2.104 178.098 176.000 -0.010 0.000 0.896 147 Q CA -0.091 55.705 55.803 -0.012 0.000 0.942 147 Q CB 0.210 28.941 28.738 -0.012 0.000 1.083 147 Q HN 0.373 nan 8.270 nan 0.000 0.510 148 M N -0.625 118.965 119.600 -0.016 0.000 2.557 148 M HA 0.014 4.493 4.480 -0.000 0.000 0.259 148 M C 1.812 178.119 176.300 0.012 0.000 1.086 148 M CA 0.743 56.038 55.300 -0.008 0.000 1.096 148 M CB -1.198 31.391 32.600 -0.018 0.000 1.424 148 M HN 0.131 nan 8.290 nan 0.000 0.488 149 G N 0.591 109.397 108.800 0.010 0.000 2.448 149 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 149 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 149 G C 1.469 176.385 174.900 0.027 0.000 1.127 149 G CA 0.961 46.072 45.100 0.018 0.000 0.766 149 G HN 0.457 nan 8.290 nan 0.000 0.552 150 N N 0.274 118.988 118.700 0.025 0.000 2.135 150 N HA 0.022 4.762 4.740 -0.000 0.000 0.186 150 N C 2.143 177.682 175.510 0.048 0.000 1.027 150 N CA 0.831 53.898 53.050 0.029 0.000 0.849 150 N CB -0.139 38.360 38.487 0.021 0.000 1.002 150 N HN 0.283 nan 8.380 nan 0.000 0.425 151 I N 0.282 120.890 120.570 0.063 0.000 2.208 151 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 151 I C 1.782 178.031 176.117 0.220 0.000 1.097 151 I CA 0.938 62.310 61.300 0.121 0.000 1.363 151 I CB -0.441 37.636 38.000 0.129 0.000 1.051 151 I HN 0.025 nan 8.210 nan 0.000 0.413 152 V N 1.149 121.154 119.914 0.151 0.000 2.343 152 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 152 V C 2.030 178.215 176.094 0.151 0.000 1.051 152 V CA 2.096 64.485 62.300 0.149 0.000 1.036 152 V CB -0.742 31.119 31.823 0.063 0.000 0.654 152 V HN 0.391 nan 8.190 nan 0.000 0.451 153 D N 0.066 120.524 120.400 0.095 0.000 2.084 153 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 153 D C 2.131 178.471 176.300 0.068 0.000 0.990 153 D CA 1.311 55.352 54.000 0.068 0.000 0.826 153 D CB -0.344 40.480 40.800 0.039 0.000 0.971 153 D HN 0.296 nan 8.370 nan 0.000 0.453 154 K N -0.576 119.850 120.400 0.043 0.000 2.107 154 K HA -0.189 4.131 4.320 -0.000 0.000 0.211 154 K C 1.949 178.503 176.600 -0.077 0.000 1.049 154 K CA 1.196 57.457 56.287 -0.043 0.000 0.927 154 K CB -0.303 32.129 32.500 -0.113 0.000 0.714 154 K HN 0.057 nan 8.250 nan 0.000 0.452 155 F N 0.417 120.367 119.950 0.001 0.000 2.146 155 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 155 F C 2.718 178.520 175.800 0.002 0.000 1.096 155 F CA 1.867 59.867 58.000 0.001 0.000 1.275 155 F CB -0.537 38.462 39.000 -0.003 0.000 1.008 155 F HN 0.099 nan 8.300 nan 0.000 0.480 156 K N 0.448 120.959 120.400 0.185 0.000 2.057 156 K HA -0.203 4.116 4.320 -0.000 0.000 0.207 156 K C 1.839 178.478 176.600 0.065 0.000 1.049 156 K CA 1.859 58.209 56.287 0.106 0.000 0.931 156 K CB -1.251 31.295 32.500 0.076 0.000 0.714 156 K HN 0.432 nan 8.250 nan 0.000 0.440 157 E N -0.595 119.630 120.200 0.041 0.000 2.130 157 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 157 E C 2.064 178.669 176.600 0.008 0.000 0.998 157 E CA 0.977 57.385 56.400 0.013 0.000 0.806 157 E CB -0.206 29.488 29.700 -0.010 0.000 0.738 157 E HN 0.640 nan 8.360 nan 0.000 0.459 158 G N -0.820 107.984 108.800 0.006 0.000 3.181 158 G HA2 0.197 4.157 3.960 -0.000 0.000 0.219 158 G HA3 0.197 4.157 3.960 -0.000 0.000 0.219 158 G C 0.897 175.823 174.900 0.042 0.000 1.182 158 G CA 0.223 45.326 45.100 0.004 0.000 0.791 158 G HN 0.388 nan 8.290 nan 0.000 0.537 159 G N -0.307 108.525 108.800 0.053 0.000 2.143 159 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 159 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 159 G C 0.075 175.021 174.900 0.076 0.000 0.981 159 G CA 0.135 45.269 45.100 0.055 0.000 0.665 159 G HN 0.610 nan 8.290 nan 0.000 0.528 160 N N 0.407 119.180 118.700 0.122 0.000 2.443 160 N HA 0.409 5.149 4.740 -0.000 0.000 0.269 160 N C 0.438 176.007 175.510 0.098 0.000 0.985 160 N CA -0.380 52.745 53.050 0.126 0.000 0.921 160 N CB 1.165 39.780 38.487 0.212 0.000 1.195 160 N HN 0.382 nan 8.380 nan 0.000 0.492 161 E N 1.741 121.967 120.200 0.043 0.000 2.548 161 E HA 0.108 4.458 4.350 -0.000 0.000 0.206 161 E C -0.399 176.191 176.600 -0.016 0.000 1.005 161 E CA 0.136 56.549 56.400 0.021 0.000 0.951 161 E CB 0.565 30.279 29.700 0.023 0.000 1.035 161 E HN 0.421 nan 8.360 nan 0.000 0.470 162 K N 1.361 121.737 120.400 -0.040 0.000 2.997 162 K HA 0.213 4.533 4.320 -0.000 0.000 0.249 162 K C -0.535 175.989 176.600 -0.127 0.000 1.284 162 K CA -0.133 56.119 56.287 -0.059 0.000 1.245 162 K CB 0.930 33.406 32.500 -0.040 0.000 1.670 162 K HN -0.145 nan 8.250 nan 0.000 0.385 163 V N 2.334 122.157 119.914 -0.152 0.000 2.439 163 V HA 0.360 4.479 4.120 -0.000 0.000 0.282 163 V C 0.103 176.106 176.094 -0.151 0.000 1.039 163 V CA -0.729 61.429 62.300 -0.236 0.000 0.913 163 V CB 1.212 32.862 31.823 -0.288 0.000 0.983 163 V HN 0.378 nan 8.190 nan 0.000 0.460 164 I N 5.490 125.958 120.570 -0.171 0.000 2.441 164 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 164 I C -0.532 175.499 176.117 -0.143 0.000 0.994 164 I CA -0.514 60.709 61.300 -0.128 0.000 1.144 164 I CB 1.803 39.714 38.000 -0.149 0.000 1.314 164 I HN 0.338 nan 8.210 nan 0.000 0.445 165 L N 5.762 126.932 121.223 -0.087 0.000 2.282 165 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 165 L C -0.597 176.242 176.870 -0.052 0.000 1.033 165 L CA -0.474 54.324 54.840 -0.069 0.000 0.807 165 L CB 1.669 43.713 42.059 -0.025 0.000 1.209 165 L HN 0.623 nan 8.230 nan 0.000 0.423 166 C N 3.712 122.962 119.300 -0.084 0.000 2.340 166 C HA 0.314 4.774 4.460 -0.000 0.000 0.323 166 C C -0.104 174.875 174.990 -0.018 0.000 1.260 166 C CA -0.762 58.218 59.018 -0.064 0.000 1.464 166 C CB 0.817 28.428 27.740 -0.214 0.000 2.156 166 C HN 0.798 nan 8.230 nan 0.000 0.476 167 D N 3.570 124.058 120.400 0.147 0.000 2.304 167 D HA 0.317 4.957 4.640 -0.000 0.000 0.250 167 D C 0.209 176.627 176.300 0.196 0.000 1.107 167 D CA -0.089 54.002 54.000 0.153 0.000 0.885 167 D CB 0.870 41.793 40.800 0.204 0.000 1.192 167 D HN 0.804 nan 8.370 nan 0.000 0.436 168 R N 1.905 122.448 120.500 0.072 0.000 2.637 168 R HA 0.462 4.801 4.340 -0.000 0.000 0.446 168 R C 0.481 176.834 176.300 0.089 0.000 1.024 168 R CA -0.387 55.751 56.100 0.063 0.000 1.080 168 R CB 0.404 30.649 30.300 -0.091 0.000 1.421 168 R HN 0.515 nan 8.270 nan 0.000 0.593 169 G N -0.298 108.569 108.800 0.110 0.000 2.707 169 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 169 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 169 G C -0.792 174.124 174.900 0.026 0.000 1.315 169 G CA -0.571 44.574 45.100 0.074 0.000 0.832 169 G HN 0.714 nan 8.290 nan 0.000 0.573 170 A N 0.673 123.511 122.820 0.030 0.000 2.401 170 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 170 A C 0.169 177.825 177.584 0.120 0.000 1.075 170 A CA -0.654 51.411 52.037 0.047 0.000 0.746 170 A CB 1.046 20.049 19.000 0.005 0.000 1.277 170 A HN 0.982 nan 8.150 nan 0.000 0.425 171 N N 0.815 119.608 118.700 0.154 0.000 2.359 171 N HA 0.054 4.794 4.740 -0.000 0.000 0.261 171 N C -1.433 174.221 175.510 0.240 0.000 1.267 171 N CA 0.968 54.131 53.050 0.189 0.000 0.864 171 N CB 0.273 38.866 38.487 0.176 0.000 1.063 171 N HN 0.503 nan 8.380 nan 0.000 0.474 172 F N 2.331 122.304 119.950 0.038 0.000 2.564 172 F HA 0.405 4.932 4.527 -0.000 0.000 0.368 172 F C 0.771 176.567 175.800 -0.007 0.000 1.127 172 F CA -0.038 57.967 58.000 0.009 0.000 1.170 172 F CB -0.104 38.906 39.000 0.016 0.000 1.397 172 F HN 0.716 nan 8.300 nan 0.000 0.493 173 G N 2.821 111.438 108.800 -0.304 0.000 2.525 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 173 G C -1.289 173.498 174.900 -0.188 0.000 1.238 173 G CA -0.364 44.496 45.100 -0.401 0.000 0.926 173 G HN 0.433 nan 8.290 nan 0.000 0.574 174 Y N 2.067 122.328 120.300 -0.065 0.000 2.334 174 Y HA 0.451 5.001 4.550 -0.000 0.000 0.328 174 Y C 1.135 177.042 175.900 0.012 0.000 1.130 174 Y CA -0.272 57.817 58.100 -0.018 0.000 1.163 174 Y CB 0.981 39.426 38.460 -0.025 0.000 1.207 174 Y HN 0.619 nan 8.280 nan 0.000 0.471 175 D N 1.168 121.698 120.400 0.216 0.000 2.737 175 D HA -0.309 4.331 4.640 -0.000 0.000 0.233 175 D C -0.391 175.993 176.300 0.141 0.000 1.155 175 D CA 0.956 55.042 54.000 0.144 0.000 0.667 175 D CB -0.922 39.941 40.800 0.104 0.000 1.060 175 D HN 0.753 nan 8.370 nan 0.000 0.427 176 N N -0.507 118.290 118.700 0.161 0.000 2.405 176 N HA 0.556 5.296 4.740 -0.000 0.000 0.274 176 N C -1.254 174.387 175.510 0.217 0.000 1.170 176 N CA -0.617 52.542 53.050 0.182 0.000 0.848 176 N CB 1.785 40.395 38.487 0.205 0.000 1.629 176 N HN -0.089 nan 8.380 nan 0.000 0.481 177 L N 1.790 123.131 121.223 0.197 0.000 2.354 177 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 177 L C -0.823 176.114 176.870 0.113 0.000 1.008 177 L CA -0.990 53.952 54.840 0.169 0.000 0.819 177 L CB 2.128 44.267 42.059 0.134 0.000 1.339 177 L HN 0.276 nan 8.230 nan 0.000 0.420 178 V N 2.184 122.119 119.914 0.034 0.000 2.925 178 V HA 0.551 4.670 4.120 -0.000 0.000 0.311 178 V C -1.025 175.025 176.094 -0.074 0.000 1.104 178 V CA -0.480 61.750 62.300 -0.117 0.000 0.954 178 V CB 2.699 34.252 31.823 -0.450 0.000 1.022 178 V HN 0.394 nan 8.190 nan 0.000 0.427 179 V N 4.769 124.642 119.914 -0.068 0.000 2.350 179 V HA 0.380 4.500 4.120 -0.000 0.000 0.276 179 V C -0.309 175.677 176.094 -0.180 0.000 1.028 179 V CA -0.438 61.813 62.300 -0.082 0.000 0.860 179 V CB 1.502 33.331 31.823 0.010 0.000 0.990 179 V HN 0.934 nan 8.190 nan 0.000 0.453 180 D N 5.621 125.872 120.400 -0.248 0.000 2.422 180 D HA 0.177 4.817 4.640 -0.000 0.000 0.227 180 D C 1.137 177.222 176.300 -0.358 0.000 1.190 180 D CA -0.366 53.482 54.000 -0.255 0.000 0.905 180 D CB 0.952 41.618 40.800 -0.224 0.000 1.034 180 D HN 0.320 nan 8.370 nan 0.000 0.507 181 M N 2.936 122.399 119.600 -0.229 0.000 2.435 181 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 181 M C 1.438 177.687 176.300 -0.086 0.000 1.065 181 M CA 0.887 56.115 55.300 -0.120 0.000 1.076 181 M CB -0.381 32.222 32.600 0.005 0.000 1.403 181 M HN 0.516 nan 8.290 nan 0.000 0.454 182 L N -1.440 119.699 121.223 -0.139 0.000 2.558 182 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 182 L C 2.388 179.176 176.870 -0.137 0.000 1.128 182 L CA 0.224 55.011 54.840 -0.087 0.000 0.868 182 L CB -0.830 41.186 42.059 -0.071 0.000 1.006 182 L HN 0.311 nan 8.230 nan 0.000 0.454 183 G N -0.014 108.607 108.800 -0.299 0.000 2.421 183 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 183 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 183 G C 1.269 176.014 174.900 -0.258 0.000 1.143 183 G CA 0.185 45.099 45.100 -0.310 0.000 0.784 183 G HN 0.152 nan 8.290 nan 0.000 0.541 184 F N 2.090 121.991 119.950 -0.081 0.000 2.091 184 F HA -0.106 4.420 4.527 -0.000 0.000 0.299 184 F C 3.031 178.806 175.800 -0.042 0.000 1.103 184 F CA 1.547 59.507 58.000 -0.067 0.000 1.228 184 F CB -0.729 38.219 39.000 -0.087 0.000 0.984 184 F HN 0.077 nan 8.300 nan 0.000 0.477 185 S N 0.037 115.818 115.700 0.136 0.000 2.402 185 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 185 S C 2.092 176.713 174.600 0.035 0.000 1.021 185 S CA 0.742 58.986 58.200 0.074 0.000 0.974 185 S CB -0.270 62.962 63.200 0.053 0.000 0.800 185 S HN 0.129 nan 8.310 nan 0.000 0.484 186 I N 2.019 122.593 120.570 0.006 0.000 2.179 186 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 186 I C 2.235 178.350 176.117 -0.004 0.000 1.088 186 I CA 1.442 62.736 61.300 -0.010 0.000 1.357 186 I CB -1.326 36.653 38.000 -0.036 0.000 1.051 186 I HN 0.349 nan 8.210 nan 0.000 0.409 187 M N 0.156 119.755 119.600 -0.003 0.000 2.086 187 M HA -0.234 4.245 4.480 -0.000 0.000 0.261 187 M C 2.271 178.585 176.300 0.023 0.000 1.067 187 M CA 1.778 57.081 55.300 0.006 0.000 1.116 187 M CB -0.464 32.146 32.600 0.016 0.000 1.348 187 M HN 0.132 nan 8.290 nan 0.000 0.407 188 K N 0.835 121.260 120.400 0.041 0.000 1.987 188 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 188 K C 2.500 179.115 176.600 0.024 0.000 1.051 188 K CA 2.413 58.722 56.287 0.038 0.000 0.942 188 K CB -0.617 31.911 32.500 0.047 0.000 0.722 188 K HN 0.334 nan 8.250 nan 0.000 0.444 189 K N 1.028 121.440 120.400 0.021 0.000 2.059 189 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 189 K C 2.124 178.731 176.600 0.011 0.000 1.050 189 K CA 2.282 58.577 56.287 0.014 0.000 0.927 189 K CB -1.644 30.863 32.500 0.011 0.000 0.714 189 K HN 0.290 nan 8.250 nan 0.000 0.447 190 V N -0.772 119.147 119.914 0.009 0.000 3.573 190 V HA 0.096 4.216 4.120 -0.000 0.000 0.270 190 V C 1.528 177.629 176.094 0.011 0.000 1.221 190 V CA 1.434 63.739 62.300 0.008 0.000 1.163 190 V CB -0.338 31.486 31.823 0.003 0.000 0.847 190 V HN 0.659 nan 8.190 nan 0.000 0.468 191 S N -0.588 115.120 115.700 0.013 0.000 2.664 191 S HA 0.523 4.993 4.470 -0.000 0.000 0.245 191 S C 1.361 175.970 174.600 0.015 0.000 1.019 191 S CA 0.358 58.567 58.200 0.015 0.000 0.996 191 S CB 0.090 63.298 63.200 0.012 0.000 0.878 191 S HN 1.757 nan 8.310 nan 0.000 0.493 192 G N 2.368 111.177 108.800 0.015 0.000 2.249 192 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.273 192 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.273 192 G C 0.257 175.166 174.900 0.015 0.000 1.036 192 G CA -0.072 45.036 45.100 0.014 0.000 0.824 192 G HN 0.682 nan 8.290 nan 0.000 0.504 193 N N -1.634 117.076 118.700 0.016 0.000 2.747 193 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 193 N C 0.689 176.210 175.510 0.018 0.000 1.107 193 N CA 1.298 54.359 53.050 0.019 0.000 0.707 193 N CB -1.581 36.917 38.487 0.018 0.000 1.054 193 N HN 0.861 nan 8.380 nan 0.000 0.555 194 S N 0.923 116.632 115.700 0.014 0.000 2.569 194 S HA 0.177 4.647 4.470 -0.000 0.000 0.274 194 S C -1.990 172.620 174.600 0.016 0.000 1.353 194 S CA -0.417 57.788 58.200 0.007 0.000 1.023 194 S CB 0.500 63.697 63.200 -0.005 0.000 0.876 194 S HN 0.109 nan 8.310 nan 0.000 0.540 195 P HA 0.214 nan 4.420 nan 0.000 0.271 195 P C -1.209 176.112 177.300 0.034 0.000 1.216 195 P CA -0.185 62.936 63.100 0.035 0.000 0.771 195 P CB 0.399 32.128 31.700 0.048 0.000 0.864 196 V N 5.208 125.155 119.914 0.055 0.000 2.409 196 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 196 V C 0.468 176.611 176.094 0.081 0.000 1.020 196 V CA -0.509 61.838 62.300 0.078 0.000 0.848 196 V CB 1.052 32.953 31.823 0.129 0.000 0.990 196 V HN 0.429 nan 8.190 nan 0.000 0.430 197 I N 1.326 121.953 120.570 0.095 0.000 3.023 197 I HA 0.751 4.921 4.170 -0.000 0.000 0.312 197 I C -1.405 174.866 176.117 0.258 0.000 1.056 197 I CA -0.839 60.545 61.300 0.140 0.000 1.033 197 I CB 2.314 40.370 38.000 0.094 0.000 1.233 197 I HN 0.467 nan 8.210 nan 0.000 0.462 198 F N 3.122 123.123 119.950 0.085 0.000 2.499 198 F HA 0.420 4.947 4.527 -0.000 0.000 0.333 198 F C -0.771 175.137 175.800 0.180 0.000 1.138 198 F CA -1.220 56.871 58.000 0.152 0.000 0.945 198 F CB 1.183 40.229 39.000 0.077 0.000 1.181 198 F HN 0.560 nan 8.300 nan 0.000 0.435 199 D N 5.801 126.138 120.400 -0.106 0.000 2.453 199 D HA 0.062 4.702 4.640 -0.000 0.000 0.223 199 D C 0.863 176.847 176.300 -0.527 0.000 1.183 199 D CA 0.211 54.099 54.000 -0.186 0.000 0.933 199 D CB 1.048 41.661 40.800 -0.312 0.000 1.038 199 D HN 0.471 nan 8.370 nan 0.000 0.513 200 V N 3.758 123.240 119.914 -0.720 0.000 2.515 200 V HA -0.186 3.933 4.120 -0.000 0.000 0.250 200 V C 2.225 178.168 176.094 -0.251 0.000 1.058 200 V CA 2.718 64.589 62.300 -0.715 0.000 1.064 200 V CB -0.464 31.106 31.823 -0.421 0.000 0.675 200 V HN 0.781 nan 8.190 nan 0.000 0.461 201 T N -2.822 111.638 114.554 -0.156 0.000 2.821 201 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 201 T C 1.641 176.209 174.700 -0.219 0.000 1.046 201 T CA 1.971 63.964 62.100 -0.179 0.000 1.139 201 T CB -0.645 68.095 68.868 -0.214 0.000 0.871 201 T HN 0.691 nan 8.240 nan 0.000 0.454 202 H N 0.670 119.718 119.070 -0.036 0.000 2.544 202 H HA 0.579 5.135 4.556 -0.000 0.000 0.269 202 H C 2.494 177.814 175.328 -0.013 0.000 0.970 202 H CA 0.518 56.545 56.048 -0.034 0.000 1.219 202 H CB -0.082 29.632 29.762 -0.080 0.000 1.421 202 H HN 0.525 nan 8.280 nan 0.000 0.555 203 A N 0.708 123.575 122.820 0.077 0.000 2.121 203 A HA -0.003 4.316 4.320 -0.000 0.000 0.218 203 A C 0.985 178.633 177.584 0.107 0.000 1.154 203 A CA 0.606 52.718 52.037 0.124 0.000 0.679 203 A CB -0.267 18.864 19.000 0.219 0.000 0.795 203 A HN 0.283 nan 8.150 nan 0.000 0.458 204 L N 0.613 121.872 121.223 0.060 0.000 2.512 204 L HA 0.321 4.661 4.340 -0.000 0.000 0.247 204 L C -0.200 176.700 176.870 0.049 0.000 1.204 204 L CA -0.055 54.816 54.840 0.052 0.000 1.153 204 L CB 0.064 42.135 42.059 0.019 0.000 1.415 204 L HN 0.346 nan 8.230 nan 0.000 0.406 205 Q N 0.239 120.085 119.800 0.076 0.000 2.285 205 Q HA 0.445 4.785 4.340 -0.000 0.000 0.269 205 Q C -1.058 174.995 176.000 0.089 0.000 1.030 205 Q CA -0.387 55.464 55.803 0.079 0.000 0.788 205 Q CB 2.881 31.680 28.738 0.102 0.000 1.266 205 Q HN 0.524 nan 8.270 nan 0.000 0.438 206 C N 1.592 120.937 119.300 0.074 0.000 2.942 206 C HA 1.067 5.527 4.460 -0.000 0.000 0.353 206 C C 0.104 175.139 174.990 0.074 0.000 2.933 206 C CA 0.516 59.580 59.018 0.077 0.000 1.840 206 C CB 1.608 29.385 27.740 0.061 0.000 2.833 206 C HN 1.044 nan 8.230 nan 0.000 0.440 218 R N -0.221 120.277 120.500 -0.003 0.000 2.586 218 R HA -0.383 3.956 4.340 -0.000 0.000 0.190 218 R C 2.170 178.474 176.300 0.008 0.000 0.775 218 R CA 3.562 59.657 56.100 -0.008 0.000 0.624 218 R CB -0.934 29.350 30.300 -0.026 0.000 0.780 218 R HN 1.323 nan 8.270 nan 0.000 0.363 219 A N -0.248 122.580 122.820 0.014 0.000 2.259 219 A HA -0.155 4.165 4.320 -0.000 0.000 0.212 219 A C 1.459 179.069 177.584 0.043 0.000 1.178 219 A CA 1.380 53.433 52.037 0.026 0.000 0.734 219 A CB -0.154 18.860 19.000 0.024 0.000 0.774 219 A HN 0.574 nan 8.150 nan 0.000 0.481 220 Q N -1.101 118.726 119.800 0.045 0.000 2.247 220 Q HA 0.141 4.481 4.340 -0.000 0.000 0.211 220 Q C 1.365 177.417 176.000 0.086 0.000 0.861 220 Q CA 0.025 55.866 55.803 0.063 0.000 0.949 220 Q CB 0.472 29.243 28.738 0.056 0.000 1.115 220 Q HN 0.476 nan 8.270 nan 0.000 0.507 221 V N 0.670 120.629 119.914 0.074 0.000 2.295 221 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 221 V C 2.304 178.545 176.094 0.245 0.000 1.049 221 V CA 2.215 64.572 62.300 0.095 0.000 1.024 221 V CB -0.832 30.981 31.823 -0.016 0.000 0.648 221 V HN 0.416 nan 8.190 nan 0.000 0.447 222 A N -0.551 122.437 122.820 0.280 0.000 1.933 222 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 222 A C 2.204 179.887 177.584 0.165 0.000 1.175 222 A CA 1.821 54.056 52.037 0.330 0.000 0.628 222 A CB -0.441 18.711 19.000 0.253 0.000 0.814 222 A HN 0.628 nan 8.150 nan 0.000 0.444 223 E N -0.451 119.827 120.200 0.130 0.000 2.051 223 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 223 E C 2.018 178.686 176.600 0.114 0.000 0.991 223 E CA 0.954 57.409 56.400 0.093 0.000 0.799 223 E CB -0.223 29.524 29.700 0.077 0.000 0.748 223 E HN 0.545 nan 8.360 nan 0.000 0.449 224 L N 0.472 121.791 121.223 0.159 0.000 2.056 224 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 224 L C 2.460 179.525 176.870 0.326 0.000 1.078 224 L CA 1.230 56.210 54.840 0.233 0.000 0.749 224 L CB -0.470 41.749 42.059 0.266 0.000 0.901 224 L HN 0.135 nan 8.230 nan 0.000 0.433 225 A N -0.174 122.821 122.820 0.291 0.000 1.902 225 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 225 A C 2.292 179.932 177.584 0.093 0.000 1.181 225 A CA 1.515 53.710 52.037 0.265 0.000 0.623 225 A CB -0.517 18.647 19.000 0.273 0.000 0.818 225 A HN 0.368 nan 8.150 nan 0.000 0.443 226 R N -0.696 119.819 120.500 0.025 0.000 2.083 226 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 226 R C 2.553 178.838 176.300 -0.024 0.000 1.137 226 R CA 1.305 57.377 56.100 -0.047 0.000 0.951 226 R CB -0.522 29.757 30.300 -0.035 0.000 0.851 226 R HN 0.530 nan 8.270 nan 0.000 0.434 227 A N 0.581 123.416 122.820 0.024 0.000 1.873 227 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 227 A C 2.375 179.935 177.584 -0.041 0.000 1.193 227 A CA 2.040 54.081 52.037 0.007 0.000 0.629 227 A CB -1.329 17.691 19.000 0.034 0.000 0.826 227 A HN 0.512 nan 8.150 nan 0.000 0.447 228 G N -1.091 107.682 108.800 -0.044 0.000 2.421 228 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 228 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 228 G C 1.484 176.225 174.900 -0.264 0.000 1.171 228 G CA 1.309 46.259 45.100 -0.250 0.000 0.775 228 G HN 0.334 nan 8.290 nan 0.000 0.543 229 M N 1.335 120.840 119.600 -0.160 0.000 2.202 229 M HA 0.040 4.519 4.480 -0.000 0.000 0.262 229 M C 2.904 179.096 176.300 -0.180 0.000 1.063 229 M CA 1.028 56.194 55.300 -0.222 0.000 1.097 229 M CB -1.264 31.164 32.600 -0.287 0.000 1.382 229 M HN 0.321 nan 8.290 nan 0.000 0.413 230 A N -0.438 122.307 122.820 -0.125 0.000 2.067 230 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 230 A C 2.420 179.975 177.584 -0.050 0.000 1.158 230 A CA 1.087 53.083 52.037 -0.070 0.000 0.661 230 A CB -0.740 18.243 19.000 -0.029 0.000 0.801 230 A HN 0.300 nan 8.150 nan 0.000 0.452 231 V N -0.781 119.074 119.914 -0.097 0.000 2.548 231 V HA 0.179 4.299 4.120 -0.000 0.000 0.249 231 V C 1.386 177.436 176.094 -0.074 0.000 1.055 231 V CA 1.303 63.562 62.300 -0.070 0.000 1.065 231 V CB -1.206 30.560 31.823 -0.095 0.000 0.681 231 V HN 1.232 nan 8.190 nan 0.000 0.462 232 G N 0.509 109.230 108.800 -0.132 0.000 2.798 232 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.658 232 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.658 232 G C -0.940 173.881 174.900 -0.131 0.000 1.148 232 G CA -0.528 44.513 45.100 -0.098 0.000 1.200 232 G HN 0.289 nan 8.290 nan 0.000 0.519 233 L N 0.942 122.075 121.223 -0.149 0.000 2.301 233 L HA 0.806 5.146 4.340 -0.000 0.000 0.264 233 L C 1.626 178.501 176.870 0.008 0.000 1.016 233 L CA -0.771 53.991 54.840 -0.131 0.000 0.821 233 L CB 1.766 43.678 42.059 -0.245 0.000 1.346 233 L HN 0.592 nan 8.230 nan 0.000 0.429 234 A N 0.578 123.431 122.820 0.055 0.000 2.119 234 A HA 0.472 4.792 4.320 -0.000 0.000 0.216 234 A C 0.822 178.554 177.584 0.247 0.000 1.152 234 A CA 1.157 53.271 52.037 0.129 0.000 0.708 234 A CB -0.284 18.785 19.000 0.115 0.000 0.805 234 A HN 0.895 nan 8.150 nan 0.000 0.460 235 G N -2.312 106.655 108.800 0.279 0.000 2.441 235 G HA2 0.481 4.441 3.960 -0.000 0.000 0.294 235 G HA3 0.481 4.441 3.960 -0.000 0.000 0.294 235 G C -2.023 173.110 174.900 0.389 0.000 1.393 235 G CA -0.371 45.015 45.100 0.477 0.000 0.796 235 G HN 0.596 nan 8.290 nan 0.000 0.494 236 L N -0.348 121.180 121.223 0.508 0.000 2.401 236 L HA 0.910 5.250 4.340 -0.000 0.000 0.266 236 L C -1.703 175.455 176.870 0.479 0.000 0.991 236 L CA -1.044 54.012 54.840 0.359 0.000 0.818 236 L CB 1.958 44.132 42.059 0.191 0.000 1.321 236 L HN 0.583 nan 8.230 nan 0.000 0.413 237 F N 5.984 126.033 119.950 0.165 0.000 2.467 237 F HA 0.781 5.308 4.527 -0.000 0.000 0.336 237 F C -0.964 174.859 175.800 0.039 0.000 1.123 237 F CA -0.559 57.521 58.000 0.133 0.000 0.964 237 F CB 1.158 40.176 39.000 0.031 0.000 1.136 237 F HN 0.474 nan 8.300 nan 0.000 0.447 238 I N 4.277 124.773 120.570 -0.123 0.000 3.004 238 I HA 0.396 4.566 4.170 -0.000 0.000 0.305 238 I C -1.769 174.271 176.117 -0.128 0.000 1.312 238 I CA -0.427 60.846 61.300 -0.045 0.000 0.992 238 I CB 2.415 40.413 38.000 -0.004 0.000 1.282 238 I HN 0.633 nan 8.210 nan 0.000 0.449 239 E N 4.012 124.182 120.200 -0.049 0.000 2.288 239 E HA 0.785 5.135 4.350 -0.000 0.000 0.268 239 E C -1.353 175.257 176.600 0.017 0.000 0.885 239 E CA -0.844 55.551 56.400 -0.008 0.000 0.767 239 E CB 2.378 32.064 29.700 -0.024 0.000 1.220 239 E HN 0.649 nan 8.360 nan 0.000 0.427 240 A N 2.221 125.076 122.820 0.058 0.000 2.530 240 A HA 0.734 5.054 4.320 -0.000 0.000 0.288 240 A C -1.501 176.117 177.584 0.057 0.000 1.172 240 A CA -0.477 51.572 52.037 0.019 0.000 0.733 240 A CB 1.928 20.918 19.000 -0.017 0.000 1.320 240 A HN 0.646 nan 8.150 nan 0.000 0.419 241 H N -0.525 118.502 119.070 -0.071 0.000 3.112 241 H HA 0.278 4.834 4.556 -0.000 0.000 0.347 241 H C -2.534 172.758 175.328 -0.060 0.000 1.188 241 H CA -0.987 55.028 56.048 -0.055 0.000 1.240 241 H CB 2.536 32.278 29.762 -0.033 0.000 1.920 241 H HN 0.310 nan 8.280 nan 0.000 0.535 242 P HA -0.068 nan 4.420 nan 0.000 0.216 242 P C -0.062 177.308 177.300 0.116 0.000 1.150 242 P CA 1.224 64.291 63.100 -0.055 0.000 0.837 242 P CB 0.512 32.128 31.700 -0.139 0.000 0.786 243 D N -1.781 118.854 120.400 0.392 0.000 2.421 243 D HA 0.182 4.822 4.640 -0.000 0.000 0.254 243 D C -2.004 174.341 176.300 0.075 0.000 1.238 243 D CA -1.895 52.251 54.000 0.242 0.000 0.919 243 D CB 1.572 42.549 40.800 0.294 0.000 1.152 243 D HN -0.071 nan 8.370 nan 0.000 0.552 244 P HA -0.003 nan 4.420 nan 0.000 0.234 244 P C 0.022 177.186 177.300 -0.226 0.000 1.167 244 P CA 0.595 63.611 63.100 -0.140 0.000 0.763 244 P CB 0.573 32.223 31.700 -0.083 0.000 0.835 245 E N -1.216 118.795 120.200 -0.315 0.000 3.374 245 E HA 0.222 4.572 4.350 -0.000 0.000 0.223 245 E C -0.267 176.039 176.600 -0.490 0.000 1.210 245 E CA -0.078 56.112 56.400 -0.350 0.000 0.987 245 E CB 0.042 29.534 29.700 -0.348 0.000 1.322 245 E HN 0.189 nan 8.360 nan 0.000 0.404 246 H N -0.648 118.349 119.070 -0.121 0.000 2.691 246 H HA 0.192 4.748 4.556 -0.000 0.000 0.182 246 H C 0.079 175.338 175.328 -0.115 0.000 1.040 246 H CA -0.018 55.981 56.048 -0.081 0.000 0.836 246 H CB 0.623 30.361 29.762 -0.039 0.000 0.842 246 H HN 0.316 nan 8.280 nan 0.000 0.574 247 A N 1.820 124.551 122.820 -0.148 0.000 2.445 247 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 247 A C 1.570 179.112 177.584 -0.070 0.000 1.075 247 A CA 0.633 52.550 52.037 -0.200 0.000 0.777 247 A CB 0.293 19.014 19.000 -0.467 0.000 1.013 247 A HN 0.486 nan 8.150 nan 0.000 0.493 248 K N 0.811 121.201 120.400 -0.017 0.000 1.963 248 K HA -0.126 4.194 4.320 -0.000 0.000 0.216 248 K C 1.934 178.534 176.600 -0.000 0.000 1.045 248 K CA 2.167 58.458 56.287 0.007 0.000 0.954 248 K CB -1.570 30.947 32.500 0.029 0.000 0.732 248 K HN 0.876 nan 8.250 nan 0.000 0.442 249 C N 0.213 119.518 119.300 0.009 0.000 5.003 249 C HA 0.189 4.649 4.460 -0.000 0.000 0.292 249 C C 1.237 176.233 174.990 0.009 0.000 1.294 249 C CA 0.020 59.048 59.018 0.016 0.000 1.820 249 C CB -0.557 27.205 27.740 0.036 0.000 2.115 249 C HN 0.765 nan 8.230 nan 0.000 0.469 250 D N -0.219 120.189 120.400 0.013 0.000 2.210 250 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 250 D C 0.643 176.916 176.300 -0.045 0.000 1.078 250 D CA 0.430 54.431 54.000 0.003 0.000 0.875 250 D CB 1.137 41.954 40.800 0.028 0.000 1.175 250 D HN 0.389 nan 8.370 nan 0.000 0.440 251 G N 3.230 112.005 108.800 -0.042 0.000 2.466 251 G HA2 0.077 4.037 3.960 -0.000 0.000 0.204 251 G HA3 0.077 4.037 3.960 -0.000 0.000 0.204 251 G C -1.777 173.074 174.900 -0.082 0.000 1.600 251 G CA -0.297 44.764 45.100 -0.065 0.000 1.038 251 G HN 0.436 nan 8.290 nan 0.000 0.515 252 P HA 0.209 nan 4.420 nan 0.000 0.286 252 P C 0.899 178.157 177.300 -0.069 0.000 1.278 252 P CA 1.653 64.711 63.100 -0.070 0.000 0.785 252 P CB -0.133 31.536 31.700 -0.051 0.000 1.269 253 S N -3.601 112.061 115.700 -0.064 0.000 2.608 253 S HA -0.145 4.325 4.470 -0.000 0.000 0.256 253 S C 0.714 175.253 174.600 -0.102 0.000 1.270 253 S CA 1.009 59.163 58.200 -0.077 0.000 1.465 253 S CB -2.551 60.599 63.200 -0.084 0.000 1.833 253 S HN 0.872 nan 8.310 nan 0.000 0.641 254 A N 0.409 123.176 122.820 -0.088 0.000 2.363 254 A HA 0.737 5.057 4.320 -0.000 0.000 0.270 254 A C 0.116 177.653 177.584 -0.077 0.000 1.121 254 A CA 0.174 52.168 52.037 -0.072 0.000 0.800 254 A CB 0.438 19.418 19.000 -0.034 0.000 1.052 254 A HN 1.716 nan 8.150 nan 0.000 0.493 255 L N 4.023 125.185 121.223 -0.101 0.000 2.349 255 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 255 L C -2.369 174.457 176.870 -0.074 0.000 1.115 255 L CA -1.625 53.129 54.840 -0.144 0.000 0.820 255 L CB 0.834 42.720 42.059 -0.287 0.000 1.135 255 L HN 0.348 nan 8.230 nan 0.000 0.445 256 P HA 0.047 nan 4.420 nan 0.000 0.271 256 P C 0.951 178.235 177.300 -0.027 0.000 1.233 256 P CA -0.038 63.047 63.100 -0.025 0.000 0.764 256 P CB 0.705 32.393 31.700 -0.020 0.000 0.825 257 L N 3.721 124.919 121.223 -0.042 0.000 2.010 257 L HA -0.342 3.998 4.340 -0.000 0.000 0.219 257 L C 2.024 178.888 176.870 -0.011 0.000 1.077 257 L CA 2.482 57.286 54.840 -0.061 0.000 0.773 257 L CB -0.769 41.189 42.059 -0.169 0.000 0.892 257 L HN 0.412 nan 8.230 nan 0.000 0.436 258 A N -0.985 121.793 122.820 -0.069 0.000 2.076 258 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 258 A C 1.933 179.564 177.584 0.078 0.000 1.160 258 A CA 1.392 53.409 52.037 -0.034 0.000 0.653 258 A CB -0.261 18.709 19.000 -0.051 0.000 0.801 258 A HN 0.315 nan 8.150 nan 0.000 0.455 259 K N -0.197 120.244 120.400 0.069 0.000 2.444 259 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 259 K C 1.545 178.234 176.600 0.148 0.000 1.024 259 K CA -0.149 56.193 56.287 0.092 0.000 1.077 259 K CB -0.415 32.117 32.500 0.054 0.000 0.833 259 K HN 0.535 nan 8.250 nan 0.000 0.517 260 L N 1.183 122.511 121.223 0.175 0.000 1.971 260 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 260 L C 2.267 179.263 176.870 0.211 0.000 1.072 260 L CA 1.960 56.923 54.840 0.205 0.000 0.758 260 L CB -0.204 41.976 42.059 0.202 0.000 0.889 260 L HN 0.331 nan 8.230 nan 0.000 0.433 261 E N -0.308 119.971 120.200 0.131 0.000 2.023 261 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 261 E C -0.606 176.057 176.600 0.106 0.000 1.003 261 E CA 1.879 58.327 56.400 0.080 0.000 0.809 261 E CB -0.662 29.065 29.700 0.045 0.000 0.755 261 E HN 0.427 nan 8.360 nan 0.000 0.449 262 P HA -0.180 nan 4.420 nan 0.000 0.218 262 P C 1.392 178.767 177.300 0.125 0.000 1.148 262 P CA 1.114 64.274 63.100 0.099 0.000 0.822 262 P CB -0.254 31.504 31.700 0.096 0.000 0.784 263 F N 1.108 121.077 119.950 0.032 0.000 2.113 263 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 263 F C 2.231 178.048 175.800 0.028 0.000 1.103 263 F CA 1.353 59.371 58.000 0.030 0.000 1.248 263 F CB -0.950 38.076 39.000 0.043 0.000 0.999 263 F HN -0.316 nan 8.300 nan 0.000 0.475 264 L N 0.193 121.491 121.223 0.125 0.000 2.201 264 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 264 L C 2.335 179.186 176.870 -0.031 0.000 1.105 264 L CA 1.132 55.987 54.840 0.025 0.000 0.775 264 L CB -0.655 41.491 42.059 0.144 0.000 0.913 264 L HN 0.148 nan 8.230 nan 0.000 0.440 265 K N -0.207 120.179 120.400 -0.023 0.000 2.057 265 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 265 K C 2.141 178.698 176.600 -0.072 0.000 1.049 265 K CA 1.231 57.501 56.287 -0.028 0.000 0.931 265 K CB -0.082 32.411 32.500 -0.012 0.000 0.714 265 K HN 0.405 nan 8.250 nan 0.000 0.440 266 Q N -0.057 119.665 119.800 -0.130 0.000 2.050 266 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 266 Q C 2.214 178.080 176.000 -0.224 0.000 0.980 266 Q CA 1.232 56.933 55.803 -0.169 0.000 0.840 266 Q CB -0.063 28.551 28.738 -0.207 0.000 0.898 266 Q HN 0.267 nan 8.270 nan 0.000 0.424 267 M N 0.724 120.118 119.600 -0.344 0.000 2.065 267 M HA -0.192 4.287 4.480 -0.000 0.000 0.259 267 M C 2.547 178.715 176.300 -0.220 0.000 1.069 267 M CA 2.259 57.319 55.300 -0.401 0.000 1.110 267 M CB -1.449 30.812 32.600 -0.565 0.000 1.328 267 M HN 0.206 nan 8.290 nan 0.000 0.405 268 K N 0.337 120.743 120.400 0.009 0.000 2.032 268 K HA 0.045 4.364 4.320 -0.000 0.000 0.209 268 K C 2.274 178.880 176.600 0.009 0.000 1.048 268 K CA 2.007 58.383 56.287 0.149 0.000 0.927 268 K CB -1.580 30.997 32.500 0.129 0.000 0.712 268 K HN 0.490 nan 8.250 nan 0.000 0.441 269 A N 0.856 123.651 122.820 -0.043 0.000 1.883 269 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 269 A C 2.484 180.011 177.584 -0.094 0.000 1.186 269 A CA 1.761 53.760 52.037 -0.062 0.000 0.624 269 A CB -0.388 18.575 19.000 -0.061 0.000 0.822 269 A HN 0.523 nan 8.150 nan 0.000 0.444 270 I N -0.622 119.876 120.570 -0.120 0.000 2.252 270 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 270 I C 2.314 178.333 176.117 -0.163 0.000 1.102 270 I CA 1.797 63.012 61.300 -0.142 0.000 1.385 270 I CB -0.368 37.540 38.000 -0.152 0.000 1.064 270 I HN 0.405 nan 8.210 nan 0.000 0.414 271 D N 1.050 121.362 120.400 -0.146 0.000 2.084 271 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 271 D C 1.769 178.012 176.300 -0.095 0.000 0.990 271 D CA 1.593 55.532 54.000 -0.102 0.000 0.826 271 D CB -0.011 40.802 40.800 0.023 0.000 0.971 271 D HN 0.181 nan 8.370 nan 0.000 0.453 272 D N 0.153 120.511 120.400 -0.071 0.000 2.123 272 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 272 D C 2.152 178.339 176.300 -0.188 0.000 0.992 272 D CA 0.344 54.289 54.000 -0.092 0.000 0.833 272 D CB -0.384 40.379 40.800 -0.062 0.000 0.954 272 D HN 0.275 nan 8.370 nan 0.000 0.455 273 L N 0.663 121.739 121.223 -0.245 0.000 1.994 273 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 273 L C 2.345 178.700 176.870 -0.858 0.000 1.071 273 L CA 1.205 55.792 54.840 -0.421 0.000 0.745 273 L CB -0.367 41.498 42.059 -0.323 0.000 0.892 273 L HN -0.072 nan 8.230 nan 0.000 0.431 274 V N 0.170 119.671 119.914 -0.689 0.000 2.295 274 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 274 V C 2.485 178.349 176.094 -0.384 0.000 1.049 274 V CA 1.692 63.589 62.300 -0.673 0.000 1.024 274 V CB -0.455 31.223 31.823 -0.241 0.000 0.648 274 V HN 0.356 nan 8.190 nan 0.000 0.447 275 K N 0.699 120.962 120.400 -0.227 0.000 2.360 275 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 275 K C 1.853 178.391 176.600 -0.102 0.000 1.046 275 K CA 1.058 57.281 56.287 -0.107 0.000 0.945 275 K CB -0.855 31.607 32.500 -0.063 0.000 0.750 275 K HN 0.511 nan 8.250 nan 0.000 0.464 276 G N -0.979 107.701 108.800 -0.200 0.000 2.777 276 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.211 276 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.211 276 G C 0.055 174.954 174.900 -0.002 0.000 1.149 276 G CA -0.249 44.779 45.100 -0.120 0.000 0.785 276 G HN 0.031 nan 8.290 nan 0.000 0.536 277 F N 1.468 121.414 119.950 -0.007 0.000 2.496 277 F HA 0.307 4.834 4.527 -0.000 0.000 0.344 277 F C 1.053 176.850 175.800 -0.005 0.000 1.155 277 F CA -1.243 56.753 58.000 -0.007 0.000 1.302 277 F CB 0.455 39.449 39.000 -0.010 0.000 1.159 277 F HN 0.059 nan 8.300 nan 0.000 0.595 278 E N 0.191 120.513 120.200 0.203 0.000 2.345 278 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 278 E C -0.521 176.124 176.600 0.075 0.000 1.117 278 E CA -0.756 55.702 56.400 0.097 0.000 0.913 278 E CB 0.505 30.237 29.700 0.054 0.000 1.057 278 E HN 0.365 nan 8.360 nan 0.000 0.432 279 E N 0.874 121.102 120.200 0.048 0.000 2.452 279 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 279 E C -1.066 175.540 176.600 0.010 0.000 0.987 279 E CA 0.256 56.676 56.400 0.033 0.000 0.926 279 E CB 0.299 30.012 29.700 0.023 0.000 0.934 279 E HN 0.132 nan 8.360 nan 0.000 0.452 280 L N 3.938 125.163 121.223 0.003 0.000 2.457 280 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 280 L C -1.440 175.422 176.870 -0.013 0.000 0.979 280 L CA -0.354 54.474 54.840 -0.020 0.000 0.857 280 L CB 1.653 43.681 42.059 -0.052 0.000 1.213 280 L HN 0.284 nan 8.230 nan 0.000 0.418 281 D N 4.086 124.479 120.400 -0.012 0.000 2.396 281 D HA 0.432 5.072 4.640 -0.000 0.000 0.225 281 D C 0.691 176.982 176.300 -0.014 0.000 1.121 281 D CA 0.360 54.355 54.000 -0.008 0.000 0.853 281 D CB 1.999 42.796 40.800 -0.005 0.000 1.043 281 D HN 0.863 nan 8.370 nan 0.000 0.500 282 T N 0.551 115.096 114.554 -0.014 0.000 3.163 282 T HA 0.021 4.370 4.350 -0.000 0.000 0.252 282 T C 1.416 176.109 174.700 -0.013 0.000 1.056 282 T CA 0.569 62.658 62.100 -0.017 0.000 0.947 282 T CB -0.015 68.841 68.868 -0.020 0.000 1.016 282 T HN 0.290 nan 8.240 nan 0.000 0.554 283 S N -0.007 115.688 115.700 -0.009 0.000 2.458 283 S HA 0.244 4.714 4.470 -0.000 0.000 0.223 283 S C 0.753 175.348 174.600 -0.007 0.000 1.019 283 S CA 0.045 58.240 58.200 -0.007 0.000 0.937 283 S CB 0.192 63.389 63.200 -0.005 0.000 0.788 283 S HN 0.653 nan 8.310 nan 0.000 0.511 284 K N 0.000 120.395 120.400 -0.008 0.000 2.780 284 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 284 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 284 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543