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 1zbq_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGAGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE LAADKVVEEI RRRGGKAVAN YDSVEEGEKV VKTALDAFGR IDVVVNNAGI DATA SEQUENCE LRDRSFARIS DEDWDIIHRV HLRGSFQVTR AAWEHMKKQK YGRIIMTSSA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANSLAIEG RKSNIHCNTI APNAGSRMTQ DATA SEQUENCE TVMPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRQKNH PMTPEAVKAN WKKICDFENA SKPQSIQEST GSIIEVLSKI DATA SEQUENCE DS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.570 174.600 -0.050 0.000 1.055 3 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 4 P HA 0.298 nan 4.420 nan 0.000 0.268 4 P C -0.987 176.271 177.300 -0.070 0.000 1.205 4 P CA -0.329 62.743 63.100 -0.047 0.000 0.771 4 P CB 0.243 31.933 31.700 -0.017 0.000 0.858 5 L N 3.660 124.810 121.223 -0.121 0.000 2.342 5 L HA 0.244 4.581 4.340 -0.006 0.000 0.285 5 L C 1.193 178.010 176.870 -0.090 0.000 1.095 5 L CA -0.298 54.376 54.840 -0.277 0.000 0.843 5 L CB -0.011 41.785 42.059 -0.438 0.000 1.201 5 L HN 0.228 nan 8.230 nan 0.000 0.445 6 R N 2.620 123.106 120.500 -0.024 0.000 2.782 6 R HA 0.451 4.787 4.340 -0.006 0.000 0.258 6 R C -0.414 175.800 176.300 -0.144 0.000 1.055 6 R CA -0.595 55.535 56.100 0.050 0.000 1.065 6 R CB 1.235 31.568 30.300 0.055 0.000 1.172 6 R HN 0.382 nan 8.270 nan 0.000 0.510 7 F N -0.371 119.663 119.950 0.139 0.000 2.815 7 F HA 0.180 4.703 4.527 -0.006 0.000 0.323 7 F C -0.053 175.750 175.800 0.006 0.000 1.151 7 F CA -0.540 57.520 58.000 0.100 0.000 1.191 7 F CB 0.662 39.774 39.000 0.186 0.000 1.069 7 F HN 0.192 nan 8.300 nan 0.000 0.514 8 D N 1.065 121.523 120.400 0.098 0.000 2.487 8 D HA 0.189 4.825 4.640 -0.006 0.000 0.243 8 D C 1.405 177.688 176.300 -0.029 0.000 1.154 8 D CA 1.630 55.647 54.000 0.029 0.000 0.876 8 D CB 1.002 41.808 40.800 0.011 0.000 1.161 8 D HN 0.566 nan 8.370 nan 0.000 0.478 9 G N 2.643 111.407 108.800 -0.059 0.000 2.162 9 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.260 9 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.260 9 G C 0.261 175.083 174.900 -0.129 0.000 0.976 9 G CA -0.155 44.884 45.100 -0.101 0.000 0.655 9 G HN 0.443 nan 8.290 nan 0.000 0.533 10 R N 0.134 120.575 120.500 -0.097 0.000 2.294 10 R HA 0.518 4.855 4.340 -0.006 0.000 0.319 10 R C 0.052 176.257 176.300 -0.158 0.000 0.984 10 R CA -0.644 55.400 56.100 -0.095 0.000 0.861 10 R CB 1.690 32.010 30.300 0.033 0.000 1.104 10 R HN 0.136 nan 8.270 nan 0.000 0.451 11 V N 3.970 123.779 119.914 -0.174 0.000 2.432 11 V HA 0.201 4.318 4.120 -0.006 0.000 0.271 11 V C 0.297 176.285 176.094 -0.176 0.000 1.046 11 V CA -0.497 61.672 62.300 -0.218 0.000 0.945 11 V CB 1.411 33.167 31.823 -0.112 0.000 0.992 11 V HN 0.360 nan 8.190 nan 0.000 0.471 12 V N 6.639 126.404 119.914 -0.248 0.000 2.444 12 V HA 0.420 4.537 4.120 -0.006 0.000 0.294 12 V C -0.379 175.567 176.094 -0.246 0.000 1.022 12 V CA -0.584 61.499 62.300 -0.362 0.000 0.850 12 V CB 1.719 33.107 31.823 -0.725 0.000 0.992 12 V HN 0.708 nan 8.190 nan 0.000 0.426 13 L N 7.256 128.371 121.223 -0.179 0.000 2.275 13 L HA 0.731 5.068 4.340 -0.006 0.000 0.288 13 L C -0.565 176.255 176.870 -0.083 0.000 1.046 13 L CA 0.214 54.998 54.840 -0.093 0.000 0.805 13 L CB 1.605 43.637 42.059 -0.045 0.000 1.193 13 L HN 0.426 nan 8.230 nan 0.000 0.426 14 V N 3.878 123.777 119.914 -0.026 0.000 2.407 14 V HA 0.464 4.580 4.120 -0.006 0.000 0.291 14 V C 0.252 176.377 176.094 0.051 0.000 1.018 14 V CA -0.372 61.961 62.300 0.054 0.000 0.842 14 V CB 1.605 33.513 31.823 0.141 0.000 0.996 14 V HN 0.901 nan 8.190 nan 0.000 0.426 15 T N 0.806 115.395 114.554 0.058 0.000 2.910 15 T HA 0.546 4.893 4.350 -0.006 0.000 0.293 15 T C 1.033 175.758 174.700 0.043 0.000 1.015 15 T CA 0.382 62.505 62.100 0.037 0.000 1.094 15 T CB 1.360 70.244 68.868 0.027 0.000 0.968 15 T HN 1.977 nan 8.240 nan 0.000 0.521 16 G N 1.176 109.991 108.800 0.025 0.000 2.273 16 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.280 16 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.280 16 G C 0.684 175.591 174.900 0.012 0.000 1.047 16 G CA 0.004 45.115 45.100 0.018 0.000 0.869 16 G HN 1.562 nan 8.290 nan 0.000 0.502 17 A N -0.480 122.352 122.820 0.021 0.000 2.278 17 A HA 0.577 4.894 4.320 -0.006 0.000 0.212 17 A C 2.303 179.892 177.584 0.009 0.000 1.213 17 A CA 1.552 53.599 52.037 0.016 0.000 0.840 17 A CB -0.098 18.928 19.000 0.042 0.000 0.866 17 A HN 1.446 nan 8.150 nan 0.000 0.489 18 G N -0.936 107.873 108.800 0.015 0.000 2.572 18 G HA2 0.383 4.339 3.960 -0.006 0.000 0.216 18 G HA3 0.383 4.339 3.960 -0.006 0.000 0.216 18 G C 0.526 175.427 174.900 0.001 0.000 1.133 18 G CA 1.036 46.148 45.100 0.020 0.000 0.791 18 G HN 0.995 nan 8.290 nan 0.000 0.538 19 A N -2.645 120.163 122.820 -0.019 0.000 2.588 19 A HA 0.765 5.082 4.320 -0.006 0.000 0.290 19 A C 0.837 178.375 177.584 -0.076 0.000 1.136 19 A CA 0.280 52.295 52.037 -0.037 0.000 0.681 19 A CB 0.297 19.284 19.000 -0.021 0.000 1.282 19 A HN 1.764 nan 8.150 nan 0.000 0.421 20 G N -0.704 108.043 108.800 -0.089 0.000 2.611 20 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.301 20 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.301 20 G C 1.013 175.792 174.900 -0.202 0.000 1.233 20 G CA 0.806 45.834 45.100 -0.120 0.000 0.993 20 G HN 1.398 nan 8.290 nan 0.000 0.553 21 L N 1.358 122.422 121.223 -0.265 0.000 2.046 21 L HA 0.078 4.414 4.340 -0.006 0.000 0.208 21 L C 3.320 179.585 176.870 -1.009 0.000 1.077 21 L CA 2.005 56.509 54.840 -0.560 0.000 0.747 21 L CB -0.875 40.934 42.059 -0.416 0.000 0.896 21 L HN 0.742 nan 8.230 nan 0.000 0.432 22 G N -0.540 107.922 108.800 -0.564 0.000 2.418 22 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.217 22 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.217 22 G C 1.707 176.502 174.900 -0.175 0.000 1.158 22 G CA 0.679 45.578 45.100 -0.333 0.000 0.771 22 G HN 0.243 nan 8.290 nan 0.000 0.545 23 R N 0.566 120.977 120.500 -0.149 0.000 2.080 23 R HA -0.058 4.279 4.340 -0.006 0.000 0.236 23 R C 2.872 179.136 176.300 -0.060 0.000 1.137 23 R CA 1.707 57.765 56.100 -0.070 0.000 0.943 23 R CB -0.481 29.782 30.300 -0.062 0.000 0.846 23 R HN 0.271 nan 8.270 nan 0.000 0.431 24 A N 0.292 123.033 122.820 -0.132 0.000 1.908 24 A HA -0.204 4.113 4.320 -0.006 0.000 0.218 24 A C 1.977 179.602 177.584 0.069 0.000 1.181 24 A CA 1.493 53.490 52.037 -0.066 0.000 0.627 24 A CB -0.868 18.069 19.000 -0.104 0.000 0.818 24 A HN 0.486 nan 8.150 nan 0.000 0.445 25 Y N -0.200 120.110 120.300 0.016 0.000 2.128 25 Y HA -0.107 4.439 4.550 -0.006 0.000 0.284 25 Y C 2.986 178.977 175.900 0.151 0.000 1.154 25 Y CA 0.297 58.422 58.100 0.042 0.000 1.149 25 Y CB -1.460 37.101 38.460 0.168 0.000 0.976 25 Y HN 0.334 nan 8.280 nan 0.000 0.505 26 A N 0.173 123.172 122.820 0.298 0.000 1.902 26 A HA -0.115 4.201 4.320 -0.006 0.000 0.217 26 A C 2.400 180.083 177.584 0.164 0.000 1.181 26 A CA 1.472 53.650 52.037 0.235 0.000 0.623 26 A CB -1.122 17.955 19.000 0.128 0.000 0.818 26 A HN 0.439 nan 8.150 nan 0.000 0.443 27 L N -0.846 120.436 121.223 0.099 0.000 2.046 27 L HA -0.189 4.148 4.340 -0.006 0.000 0.208 27 L C 3.107 180.003 176.870 0.043 0.000 1.077 27 L CA 1.140 56.015 54.840 0.058 0.000 0.747 27 L CB -0.596 41.481 42.059 0.030 0.000 0.896 27 L HN 0.438 nan 8.230 nan 0.000 0.432 28 A N -0.212 122.615 122.820 0.011 0.000 1.898 28 A HA -0.175 4.142 4.320 -0.006 0.000 0.216 28 A C 2.082 179.592 177.584 -0.123 0.000 1.181 28 A CA 1.282 53.273 52.037 -0.075 0.000 0.620 28 A CB -0.805 18.107 19.000 -0.146 0.000 0.819 28 A HN 0.284 nan 8.150 nan 0.000 0.442 29 F N 0.216 120.095 119.950 -0.119 0.000 2.102 29 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 29 F C 2.842 178.570 175.800 -0.120 0.000 1.105 29 F CA 1.177 59.020 58.000 -0.260 0.000 1.239 29 F CB -0.274 38.536 39.000 -0.316 0.000 0.991 29 F HN 0.270 nan 8.300 nan 0.000 0.474 30 A N -0.520 122.381 122.820 0.135 0.000 1.969 30 A HA -0.227 4.090 4.320 -0.006 0.000 0.218 30 A C 2.095 179.722 177.584 0.071 0.000 1.169 30 A CA 1.702 53.787 52.037 0.080 0.000 0.635 30 A CB -0.802 18.237 19.000 0.065 0.000 0.810 30 A HN 0.466 nan 8.150 nan 0.000 0.445 31 E N -0.243 119.996 120.200 0.064 0.000 2.204 31 E HA -0.130 4.216 4.350 -0.006 0.000 0.194 31 E C 1.393 178.042 176.600 0.082 0.000 0.989 31 E CA 0.639 57.073 56.400 0.057 0.000 0.824 31 E CB -0.010 29.713 29.700 0.038 0.000 0.756 31 E HN 0.563 nan 8.360 nan 0.000 0.477 32 R N -1.213 119.363 120.500 0.127 0.000 2.466 32 R HA 0.150 4.486 4.340 -0.006 0.000 0.279 32 R C 0.703 177.141 176.300 0.229 0.000 0.976 32 R CA 0.488 56.712 56.100 0.206 0.000 1.081 32 R CB 0.837 31.346 30.300 0.349 0.000 1.215 32 R HN 0.264 nan 8.270 nan 0.000 0.546 33 G N 0.002 108.890 108.800 0.146 0.000 2.175 33 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.244 33 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.244 33 G C 0.250 175.195 174.900 0.074 0.000 0.982 33 G CA -0.099 45.059 45.100 0.098 0.000 0.641 33 G HN 0.480 nan 8.290 nan 0.000 0.527 34 A N 0.318 123.203 122.820 0.108 0.000 2.462 34 A HA 0.617 4.933 4.320 -0.006 0.000 0.243 34 A C 0.772 178.272 177.584 -0.141 0.000 1.076 34 A CA 0.106 52.149 52.037 0.011 0.000 0.773 34 A CB 0.189 19.188 19.000 -0.003 0.000 1.010 34 A HN 0.991 nan 8.150 nan 0.000 0.493 35 L N 3.187 124.209 121.223 -0.335 0.000 2.325 35 L HA 0.293 4.630 4.340 -0.006 0.000 0.284 35 L C -0.489 176.070 176.870 -0.518 0.000 1.089 35 L CA -0.410 54.010 54.840 -0.700 0.000 0.836 35 L CB 0.319 41.488 42.059 -1.483 0.000 1.184 35 L HN 0.369 nan 8.230 nan 0.000 0.444 36 V N 4.612 124.412 119.914 -0.189 0.000 2.394 36 V HA 0.291 4.407 4.120 -0.006 0.000 0.282 36 V C 0.252 176.423 176.094 0.129 0.000 1.031 36 V CA -0.648 61.626 62.300 -0.043 0.000 0.881 36 V CB 2.118 33.937 31.823 -0.005 0.000 0.982 36 V HN 0.405 nan 8.190 nan 0.000 0.451 37 V N 5.891 125.859 119.914 0.091 0.000 2.364 37 V HA 0.270 4.386 4.120 -0.006 0.000 0.272 37 V C 0.113 176.216 176.094 0.016 0.000 1.036 37 V CA -0.486 61.861 62.300 0.078 0.000 0.880 37 V CB 1.526 33.382 31.823 0.054 0.000 0.991 37 V HN 0.600 nan 8.190 nan 0.000 0.460 38 V N 6.294 126.211 119.914 0.005 0.000 2.304 38 V HA 0.223 4.339 4.120 -0.006 0.000 0.262 38 V C 0.557 176.631 176.094 -0.034 0.000 1.061 38 V CA -0.326 61.975 62.300 0.001 0.000 0.872 38 V CB 0.734 32.566 31.823 0.016 0.000 1.077 38 V HN 0.923 nan 8.190 nan 0.000 0.480 39 N N 4.514 123.203 118.700 -0.019 0.000 2.455 39 N HA 0.238 4.974 4.740 -0.006 0.000 0.280 39 N C -1.321 174.195 175.510 0.010 0.000 1.055 39 N CA -0.142 52.893 53.050 -0.025 0.000 0.961 39 N CB 1.594 40.070 38.487 -0.019 0.000 1.121 39 N HN 0.640 nan 8.380 nan 0.000 0.476 40 D N 3.568 123.987 120.400 0.032 0.000 2.878 40 D HA 0.046 4.682 4.640 -0.006 0.000 0.211 40 D C 0.763 177.119 176.300 0.094 0.000 1.271 40 D CA -0.528 53.508 54.000 0.059 0.000 0.845 40 D CB 1.642 42.480 40.800 0.064 0.000 1.679 40 D HN 0.378 nan 8.370 nan 0.000 0.536 41 L N 3.511 124.775 121.223 0.068 0.000 2.141 41 L HA 0.134 4.471 4.340 -0.006 0.000 0.209 41 L C 1.578 178.490 176.870 0.070 0.000 1.094 41 L CA 2.664 57.547 54.840 0.072 0.000 0.763 41 L CB -0.431 41.654 42.059 0.044 0.000 0.908 41 L HN 0.900 nan 8.230 nan 0.000 0.437 42 G N -1.625 107.212 108.800 0.062 0.000 2.160 42 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.244 42 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.244 42 G C 0.579 175.501 174.900 0.036 0.000 1.022 42 G CA 0.264 45.394 45.100 0.051 0.000 0.741 42 G HN 0.873 nan 8.290 nan 0.000 0.508 43 G N -0.523 108.299 108.800 0.037 0.000 2.642 43 G HA2 0.666 4.623 3.960 -0.006 0.000 0.291 43 G HA3 0.666 4.623 3.960 -0.006 0.000 0.291 43 G C 0.125 175.054 174.900 0.048 0.000 1.345 43 G CA 0.351 45.470 45.100 0.031 0.000 1.043 43 G HN 0.653 nan 8.290 nan 0.000 0.528 44 D N -2.156 118.267 120.400 0.039 0.000 2.451 44 D HA 0.227 4.864 4.640 -0.006 0.000 0.259 44 D C 0.954 177.307 176.300 0.089 0.000 1.201 44 D CA -0.854 53.190 54.000 0.074 0.000 1.028 44 D CB 0.430 41.251 40.800 0.033 0.000 1.095 44 D HN 0.345 nan 8.370 nan 0.000 0.539 45 F N -1.913 118.047 119.950 0.017 0.000 2.811 45 F HA 0.319 4.843 4.527 -0.005 0.000 0.301 45 F C 1.142 176.963 175.800 0.035 0.000 1.151 45 F CA -0.102 57.913 58.000 0.025 0.000 1.412 45 F CB -0.069 38.944 39.000 0.022 0.000 1.113 45 F HN 0.086 nan 8.300 nan 0.000 0.579 46 K N 0.740 120.872 120.400 -0.446 0.000 2.373 46 K HA 0.337 4.654 4.320 -0.006 0.000 0.202 46 K C 1.144 177.666 176.600 -0.130 0.000 1.025 46 K CA 0.386 56.461 56.287 -0.353 0.000 1.115 46 K CB 0.555 32.778 32.500 -0.461 0.000 0.858 46 K HN 0.428 nan 8.250 nan 0.000 0.525 47 G N 1.440 110.199 108.800 -0.068 0.000 2.132 47 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.228 47 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.228 47 G C -0.130 174.757 174.900 -0.022 0.000 1.000 47 G CA -0.178 44.908 45.100 -0.022 0.000 0.693 47 G HN 0.108 nan 8.290 nan 0.000 0.515 48 V N 0.229 120.121 119.914 -0.036 0.000 2.459 48 V HA 0.907 5.024 4.120 -0.006 0.000 0.295 48 V C 0.944 177.032 176.094 -0.010 0.000 1.029 48 V CA 0.619 62.905 62.300 -0.024 0.000 0.874 48 V CB 0.980 32.782 31.823 -0.035 0.000 0.985 48 V HN 2.075 nan 8.190 nan 0.000 0.438 49 G N 4.549 113.348 108.800 -0.002 0.000 2.592 49 G HA2 0.094 4.050 3.960 -0.006 0.000 0.684 49 G HA3 0.094 4.050 3.960 -0.006 0.000 0.684 49 G C -1.040 173.865 174.900 0.008 0.000 1.291 49 G CA -0.306 44.795 45.100 0.002 0.000 0.891 49 G HN 1.228 nan 8.290 nan 0.000 0.544 50 K N -1.173 119.230 120.400 0.005 0.000 2.578 50 K HA 0.803 5.120 4.320 -0.006 0.000 0.269 50 K C -0.303 176.292 176.600 -0.008 0.000 0.941 50 K CA -0.547 55.745 56.287 0.008 0.000 0.847 50 K CB 1.750 34.255 32.500 0.008 0.000 1.397 50 K HN 2.308 nan 8.250 nan 0.000 0.422 51 G N 0.068 108.861 108.800 -0.011 0.000 2.616 51 G HA2 0.341 4.297 3.960 -0.006 0.000 0.294 51 G HA3 0.341 4.297 3.960 -0.006 0.000 0.294 51 G C -0.436 174.420 174.900 -0.074 0.000 1.489 51 G CA -0.818 44.253 45.100 -0.049 0.000 0.836 51 G HN 0.386 nan 8.290 nan 0.000 0.527 52 S N -0.139 115.443 115.700 -0.196 0.000 2.461 52 S HA 0.035 4.502 4.470 -0.006 0.000 0.228 52 S C 3.041 177.599 174.600 -0.069 0.000 1.005 52 S CA 1.396 59.386 58.200 -0.351 0.000 0.942 52 S CB -0.249 62.580 63.200 -0.619 0.000 0.776 52 S HN 1.255 nan 8.310 nan 0.000 0.514 53 L N 1.415 122.613 121.223 -0.041 0.000 2.012 53 L HA 0.133 4.469 4.340 -0.006 0.000 0.210 53 L C 2.792 179.687 176.870 0.042 0.000 1.073 53 L CA 2.236 57.078 54.840 0.003 0.000 0.748 53 L CB -2.170 39.885 42.059 -0.006 0.000 0.891 53 L HN 0.486 nan 8.230 nan 0.000 0.431 54 A N -0.586 122.264 122.820 0.049 0.000 1.865 54 A HA 0.041 4.358 4.320 -0.006 0.000 0.217 54 A C 2.813 180.444 177.584 0.078 0.000 1.191 54 A CA 2.767 54.838 52.037 0.057 0.000 0.623 54 A CB -1.087 17.945 19.000 0.053 0.000 0.826 54 A HN 1.384 nan 8.150 nan 0.000 0.444 55 A N -0.556 122.342 122.820 0.130 0.000 1.930 55 A HA -0.136 4.181 4.320 -0.006 0.000 0.217 55 A C 1.804 179.466 177.584 0.130 0.000 1.175 55 A CA 1.798 53.914 52.037 0.132 0.000 0.627 55 A CB -0.545 18.549 19.000 0.156 0.000 0.815 55 A HN 0.452 nan 8.150 nan 0.000 0.443 56 D N -0.149 120.357 120.400 0.176 0.000 2.144 56 D HA -0.108 4.528 4.640 -0.006 0.000 0.199 56 D C 1.889 178.235 176.300 0.076 0.000 0.984 56 D CA 1.225 55.307 54.000 0.137 0.000 0.834 56 D CB -0.207 40.669 40.800 0.126 0.000 0.955 56 D HN 0.469 nan 8.370 nan 0.000 0.465 57 K N 0.113 120.549 120.400 0.059 0.000 2.097 57 K HA -0.073 4.244 4.320 -0.006 0.000 0.206 57 K C 2.082 178.704 176.600 0.037 0.000 1.049 57 K CA 0.574 56.885 56.287 0.040 0.000 0.933 57 K CB 0.114 32.632 32.500 0.029 0.000 0.717 57 K HN 0.009 nan 8.250 nan 0.000 0.442 58 V N 0.404 120.343 119.914 0.042 0.000 2.407 58 V HA -0.167 3.950 4.120 -0.006 0.000 0.245 58 V C 2.149 178.268 176.094 0.041 0.000 1.041 58 V CA 1.123 63.445 62.300 0.036 0.000 1.040 58 V CB -0.093 31.750 31.823 0.034 0.000 0.671 58 V HN 0.054 nan 8.190 nan 0.000 0.455 59 V N -0.097 119.845 119.914 0.048 0.000 2.287 59 V HA -0.251 3.866 4.120 -0.006 0.000 0.248 59 V C 2.678 178.800 176.094 0.046 0.000 1.053 59 V CA 1.978 64.307 62.300 0.049 0.000 1.027 59 V CB -0.591 31.262 31.823 0.049 0.000 0.646 59 V HN 0.532 nan 8.190 nan 0.000 0.447 60 E N 0.058 120.284 120.200 0.043 0.000 2.058 60 E HA -0.231 4.115 4.350 -0.006 0.000 0.194 60 E C 2.245 178.864 176.600 0.031 0.000 0.997 60 E CA 1.512 57.934 56.400 0.036 0.000 0.801 60 E CB -0.278 29.442 29.700 0.033 0.000 0.746 60 E HN 0.717 nan 8.360 nan 0.000 0.450 61 E N 0.412 120.630 120.200 0.029 0.000 2.058 61 E HA -0.176 4.171 4.350 -0.006 0.000 0.194 61 E C 2.343 178.960 176.600 0.029 0.000 0.997 61 E CA 0.937 57.352 56.400 0.025 0.000 0.801 61 E CB -0.240 29.473 29.700 0.021 0.000 0.746 61 E HN 0.250 nan 8.360 nan 0.000 0.450 62 I N 0.765 121.356 120.570 0.035 0.000 2.163 62 I HA -0.311 3.856 4.170 -0.006 0.000 0.243 62 I C 2.581 178.722 176.117 0.039 0.000 1.085 62 I CA 1.331 62.655 61.300 0.040 0.000 1.347 62 I CB -0.208 37.822 38.000 0.049 0.000 1.044 62 I HN 0.041 nan 8.210 nan 0.000 0.408 63 R N 0.056 120.580 120.500 0.040 0.000 2.092 63 R HA -0.080 4.257 4.340 -0.006 0.000 0.231 63 R C 2.457 178.776 176.300 0.031 0.000 1.119 63 R CA 0.946 57.069 56.100 0.039 0.000 0.970 63 R CB -0.253 30.071 30.300 0.040 0.000 0.864 63 R HN 0.295 nan 8.270 nan 0.000 0.440 64 R N 0.480 120.996 120.500 0.028 0.000 2.105 64 R HA -0.098 4.239 4.340 -0.006 0.000 0.239 64 R C 1.782 178.095 176.300 0.022 0.000 1.135 64 R CA 1.292 57.405 56.100 0.023 0.000 0.967 64 R CB -0.091 30.221 30.300 0.020 0.000 0.861 64 R HN 0.190 nan 8.270 nan 0.000 0.442 65 R N -0.595 119.919 120.500 0.024 0.000 2.319 65 R HA 0.055 4.392 4.340 -0.006 0.000 0.204 65 R C 0.818 177.133 176.300 0.026 0.000 0.954 65 R CA 0.514 56.629 56.100 0.023 0.000 1.066 65 R CB 0.497 30.811 30.300 0.024 0.000 0.991 65 R HN 0.395 nan 8.270 nan 0.000 0.486 66 G N 0.153 108.969 108.800 0.027 0.000 2.136 66 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.242 66 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.242 66 G C 0.301 175.220 174.900 0.032 0.000 0.989 66 G CA -0.127 44.990 45.100 0.028 0.000 0.682 66 G HN 0.542 nan 8.290 nan 0.000 0.522 67 G N -0.822 107.999 108.800 0.036 0.000 2.531 67 G HA2 0.640 4.596 3.960 -0.006 0.000 0.313 67 G HA3 0.640 4.596 3.960 -0.006 0.000 0.313 67 G C -0.307 174.620 174.900 0.045 0.000 1.238 67 G CA -0.732 44.391 45.100 0.038 0.000 0.994 67 G HN 0.346 nan 8.290 nan 0.000 0.493 68 K N -0.354 120.071 120.400 0.042 0.000 2.244 68 K HA 0.663 4.979 4.320 -0.006 0.000 0.260 68 K C -0.588 176.077 176.600 0.108 0.000 0.951 68 K CA -0.308 56.026 56.287 0.077 0.000 0.826 68 K CB 2.053 34.588 32.500 0.058 0.000 1.108 68 K HN 0.668 nan 8.250 nan 0.000 0.433 69 A N 1.609 124.536 122.820 0.179 0.000 2.604 69 A HA 0.667 4.983 4.320 -0.006 0.000 0.295 69 A C -1.282 176.405 177.584 0.173 0.000 1.067 69 A CA -0.786 51.367 52.037 0.194 0.000 0.683 69 A CB 1.271 20.331 19.000 0.101 0.000 1.281 69 A HN 0.465 nan 8.150 nan 0.000 0.407 70 V N -1.626 118.368 119.914 0.133 0.000 3.040 70 V HA 0.995 5.112 4.120 -0.006 0.000 0.312 70 V C 0.145 176.201 176.094 -0.063 0.000 1.115 70 V CA -0.445 61.842 62.300 -0.022 0.000 0.998 70 V CB 1.335 33.054 31.823 -0.173 0.000 1.042 70 V HN 2.197 nan 8.190 nan 0.000 0.433 71 A N 2.391 125.123 122.820 -0.146 0.000 2.306 71 A HA 0.724 5.041 4.320 -0.006 0.000 0.314 71 A C -0.173 177.108 177.584 -0.505 0.000 1.164 71 A CA -0.624 51.248 52.037 -0.275 0.000 0.822 71 A CB 0.681 19.532 19.000 -0.249 0.000 1.130 71 A HN 1.059 nan 8.150 nan 0.000 0.496 72 N N 1.316 119.732 118.700 -0.473 0.000 2.258 72 N HA 0.352 5.088 4.740 -0.006 0.000 0.299 72 N C -1.049 174.202 175.510 -0.432 0.000 1.047 72 N CA -0.310 52.448 53.050 -0.486 0.000 0.814 72 N CB 1.247 39.605 38.487 -0.215 0.000 1.413 72 N HN 0.594 nan 8.380 nan 0.000 0.478 73 Y N 0.098 120.395 120.300 -0.005 0.000 2.467 73 Y HA 0.268 4.814 4.550 -0.006 0.000 0.250 73 Y C 0.119 176.018 175.900 -0.002 0.000 1.155 73 Y CA -0.731 57.368 58.100 -0.002 0.000 1.249 73 Y CB 0.589 39.047 38.460 -0.003 0.000 1.146 73 Y HN 0.283 nan 8.280 nan 0.000 0.524 74 D N 0.640 121.090 120.400 0.082 0.000 2.339 74 D HA 0.023 4.659 4.640 -0.006 0.000 0.245 74 D C 0.034 176.358 176.300 0.040 0.000 1.115 74 D CA 0.030 54.064 54.000 0.057 0.000 0.917 74 D CB 1.653 42.470 40.800 0.027 0.000 1.192 74 D HN -0.011 nan 8.370 nan 0.000 0.428 75 S N -0.024 115.697 115.700 0.035 0.000 2.564 75 S HA 0.043 4.509 4.470 -0.006 0.000 0.278 75 S C 1.629 176.238 174.600 0.014 0.000 1.333 75 S CA -0.842 57.372 58.200 0.024 0.000 1.048 75 S CB 0.813 64.027 63.200 0.023 0.000 0.900 75 S HN 0.309 nan 8.310 nan 0.000 0.505 76 V N 2.748 122.666 119.914 0.007 0.000 2.828 76 V HA -0.122 3.994 4.120 -0.006 0.000 0.260 76 V C 1.779 177.879 176.094 0.011 0.000 1.101 76 V CA 1.958 64.260 62.300 0.003 0.000 1.123 76 V CB -1.336 30.485 31.823 -0.003 0.000 0.704 76 V HN 0.907 nan 8.190 nan 0.000 0.493 77 E N 0.897 121.108 120.200 0.019 0.000 2.160 77 E HA -0.139 4.208 4.350 -0.006 0.000 0.195 77 E C 1.014 177.629 176.600 0.024 0.000 0.991 77 E CA 1.289 57.708 56.400 0.031 0.000 0.810 77 E CB -0.122 29.600 29.700 0.036 0.000 0.742 77 E HN 0.695 nan 8.360 nan 0.000 0.466 78 E N 0.625 120.834 120.200 0.015 0.000 2.341 78 E HA 0.088 4.434 4.350 -0.006 0.000 0.279 78 E C 1.033 177.630 176.600 -0.005 0.000 1.395 78 E CA -0.047 56.358 56.400 0.008 0.000 1.648 78 E CB 0.574 30.281 29.700 0.013 0.000 1.524 78 E HN 0.275 nan 8.360 nan 0.000 0.462 79 G N 1.056 109.846 108.800 -0.018 0.000 2.442 79 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.219 79 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.219 79 G C 1.462 176.344 174.900 -0.030 0.000 1.141 79 G CA 0.812 45.894 45.100 -0.031 0.000 0.763 79 G HN 0.388 nan 8.290 nan 0.000 0.554 80 E N 0.384 120.566 120.200 -0.031 0.000 2.097 80 E HA -0.148 4.199 4.350 -0.006 0.000 0.196 80 E C 2.609 179.203 176.600 -0.009 0.000 1.000 80 E CA 1.816 58.207 56.400 -0.014 0.000 0.804 80 E CB -0.324 29.369 29.700 -0.011 0.000 0.740 80 E HN 0.658 nan 8.360 nan 0.000 0.454 81 K N -0.421 119.973 120.400 -0.011 0.000 2.097 81 K HA -0.063 4.254 4.320 -0.006 0.000 0.205 81 K C 2.285 178.869 176.600 -0.026 0.000 1.050 81 K CA 1.357 57.636 56.287 -0.014 0.000 0.938 81 K CB -0.299 32.198 32.500 -0.005 0.000 0.718 81 K HN 0.213 nan 8.250 nan 0.000 0.442 82 V N 1.059 120.959 119.914 -0.025 0.000 2.295 82 V HA -0.210 3.907 4.120 -0.006 0.000 0.246 82 V C 2.246 178.317 176.094 -0.038 0.000 1.049 82 V CA 1.521 63.801 62.300 -0.034 0.000 1.024 82 V CB -0.296 31.514 31.823 -0.023 0.000 0.648 82 V HN 0.070 nan 8.190 nan 0.000 0.447 83 V N 0.111 120.008 119.914 -0.028 0.000 2.667 83 V HA -0.164 3.953 4.120 -0.006 0.000 0.252 83 V C 2.890 178.950 176.094 -0.057 0.000 1.065 83 V CA 1.953 64.234 62.300 -0.033 0.000 1.083 83 V CB -1.041 30.778 31.823 -0.007 0.000 0.692 83 V HN 0.693 nan 8.190 nan 0.000 0.468 84 K N 0.005 120.376 120.400 -0.048 0.000 2.103 84 K HA -0.282 4.035 4.320 -0.006 0.000 0.207 84 K C 2.106 178.658 176.600 -0.081 0.000 1.048 84 K CA 2.343 58.595 56.287 -0.057 0.000 0.930 84 K CB -1.590 30.887 32.500 -0.037 0.000 0.716 84 K HN 0.554 nan 8.250 nan 0.000 0.444 85 T N 0.388 114.890 114.554 -0.087 0.000 2.720 85 T HA -0.009 4.338 4.350 -0.006 0.000 0.268 85 T C 2.373 176.992 174.700 -0.135 0.000 1.037 85 T CA 1.446 63.473 62.100 -0.122 0.000 1.144 85 T CB -0.488 68.299 68.868 -0.135 0.000 0.864 85 T HN 0.670 nan 8.240 nan 0.000 0.444 86 A N 1.359 124.135 122.820 -0.073 0.000 1.902 86 A HA 0.006 4.322 4.320 -0.006 0.000 0.217 86 A C 2.298 179.861 177.584 -0.036 0.000 1.181 86 A CA 1.209 53.247 52.037 0.001 0.000 0.623 86 A CB -0.793 18.222 19.000 0.025 0.000 0.818 86 A HN 0.497 nan 8.150 nan 0.000 0.443 87 L N -0.649 120.515 121.223 -0.097 0.000 2.056 87 L HA -0.156 4.180 4.340 -0.006 0.000 0.207 87 L C 2.041 178.851 176.870 -0.099 0.000 1.078 87 L CA 1.376 56.146 54.840 -0.117 0.000 0.749 87 L CB -0.790 41.167 42.059 -0.170 0.000 0.901 87 L HN 0.296 nan 8.230 nan 0.000 0.433 88 D N 0.490 120.818 120.400 -0.119 0.000 2.103 88 D HA -0.106 4.530 4.640 -0.006 0.000 0.199 88 D C 2.252 178.438 176.300 -0.191 0.000 0.978 88 D CA 1.592 55.515 54.000 -0.128 0.000 0.829 88 D CB 0.071 40.799 40.800 -0.120 0.000 0.981 88 D HN 0.293 nan 8.370 nan 0.000 0.464 89 A N -0.315 122.311 122.820 -0.324 0.000 1.897 89 A HA -0.021 4.295 4.320 -0.006 0.000 0.215 89 A C 1.689 178.913 177.584 -0.600 0.000 1.181 89 A CA 0.935 52.609 52.037 -0.606 0.000 0.620 89 A CB -0.476 17.910 19.000 -1.024 0.000 0.821 89 A HN 0.234 nan 8.150 nan 0.000 0.443 90 F N -2.403 117.512 119.950 -0.058 0.000 2.784 90 F HA 0.389 4.913 4.527 -0.005 0.000 0.323 90 F C 1.705 177.469 175.800 -0.060 0.000 1.085 90 F CA 0.408 58.375 58.000 -0.055 0.000 1.196 90 F CB 0.820 39.785 39.000 -0.059 0.000 1.053 90 F HN 0.369 nan 8.300 nan 0.000 0.578 91 G N 1.995 110.833 108.800 0.065 0.000 2.159 91 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.256 91 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.256 91 G C 0.154 175.047 174.900 -0.012 0.000 0.977 91 G CA 0.274 45.380 45.100 0.010 0.000 0.652 91 G HN 0.554 nan 8.290 nan 0.000 0.531 92 R N -1.952 118.544 120.500 -0.006 0.000 2.741 92 R HA 0.770 5.106 4.340 -0.006 0.000 0.276 92 R C -2.031 174.242 176.300 -0.044 0.000 1.028 92 R CA -1.078 54.993 56.100 -0.047 0.000 0.865 92 R CB 0.801 31.088 30.300 -0.023 0.000 1.268 92 R HN 0.849 nan 8.270 nan 0.000 0.475 93 I N 1.077 121.612 120.570 -0.059 0.000 2.571 93 I HA 0.398 4.565 4.170 -0.006 0.000 0.289 93 I C -1.148 174.969 176.117 -0.000 0.000 1.115 93 I CA -0.459 60.821 61.300 -0.034 0.000 1.045 93 I CB 2.260 40.230 38.000 -0.051 0.000 1.238 93 I HN 0.794 nan 8.210 nan 0.000 0.424 94 D N 4.853 125.256 120.400 0.005 0.000 2.531 94 D HA 0.275 4.912 4.640 -0.006 0.000 0.263 94 D C -0.384 175.971 176.300 0.091 0.000 1.057 94 D CA 0.937 54.990 54.000 0.089 0.000 0.909 94 D CB 1.002 41.840 40.800 0.064 0.000 1.236 94 D HN 0.219 nan 8.370 nan 0.000 0.494 95 V N 1.636 121.545 119.914 -0.008 0.000 2.577 95 V HA 0.421 4.538 4.120 -0.006 0.000 0.303 95 V C -0.468 175.566 176.094 -0.101 0.000 1.042 95 V CA -0.802 61.460 62.300 -0.063 0.000 0.872 95 V CB 2.743 34.466 31.823 -0.167 0.000 0.998 95 V HN -0.250 nan 8.190 nan 0.000 0.423 96 V N 5.315 125.199 119.914 -0.050 0.000 2.407 96 V HA 0.465 4.581 4.120 -0.006 0.000 0.291 96 V C -0.350 175.741 176.094 -0.005 0.000 1.018 96 V CA -0.584 61.700 62.300 -0.026 0.000 0.842 96 V CB 2.018 33.854 31.823 0.022 0.000 0.996 96 V HN 0.613 nan 8.190 nan 0.000 0.426 97 V N 5.071 124.984 119.914 -0.002 0.000 2.313 97 V HA 0.371 4.487 4.120 -0.006 0.000 0.278 97 V C 0.160 176.311 176.094 0.094 0.000 1.017 97 V CA -0.757 61.578 62.300 0.059 0.000 0.823 97 V CB 1.312 33.198 31.823 0.105 0.000 1.010 97 V HN 0.801 nan 8.190 nan 0.000 0.443 98 N N 4.130 122.884 118.700 0.091 0.000 2.415 98 N HA 0.126 4.863 4.740 -0.006 0.000 0.250 98 N C 0.643 176.223 175.510 0.115 0.000 1.127 98 N CA 0.169 53.270 53.050 0.086 0.000 0.945 98 N CB 1.055 39.586 38.487 0.074 0.000 1.196 98 N HN 0.826 nan 8.380 nan 0.000 0.499 99 N N 1.270 120.040 118.700 0.116 0.000 2.325 99 N HA 0.066 4.802 4.740 -0.006 0.000 0.220 99 N C -0.025 175.523 175.510 0.064 0.000 1.176 99 N CA -0.276 52.858 53.050 0.139 0.000 0.861 99 N CB 0.364 38.986 38.487 0.225 0.000 1.230 99 N HN 0.379 nan 8.380 nan 0.000 0.479 100 A N 0.171 123.003 122.820 0.020 0.000 2.565 100 A HA 0.502 4.818 4.320 -0.006 0.000 0.237 100 A C 0.604 178.098 177.584 -0.151 0.000 1.053 100 A CA 0.857 52.872 52.037 -0.037 0.000 0.755 100 A CB -0.521 18.457 19.000 -0.037 0.000 0.980 100 A HN 0.467 nan 8.150 nan 0.000 0.506 101 G N 0.530 109.231 108.800 -0.165 0.000 2.632 101 G HA2 0.611 4.568 3.960 -0.006 0.000 0.292 101 G HA3 0.611 4.568 3.960 -0.006 0.000 0.292 101 G C -0.835 174.028 174.900 -0.060 0.000 1.465 101 G CA -0.078 44.790 45.100 -0.387 0.000 0.824 101 G HN 1.563 nan 8.290 nan 0.000 0.509 102 I N -2.417 118.191 120.570 0.064 0.000 3.279 102 I HA 0.832 4.998 4.170 -0.006 0.000 0.315 102 I C -1.402 174.968 176.117 0.422 0.000 1.187 102 I CA -1.501 59.939 61.300 0.234 0.000 0.953 102 I CB 2.380 40.440 38.000 0.099 0.000 1.279 102 I HN 0.418 nan 8.210 nan 0.000 0.465 103 L N 1.929 123.310 121.223 0.262 0.000 2.386 103 L HA 0.620 4.956 4.340 -0.006 0.000 0.271 103 L C -0.614 176.291 176.870 0.058 0.000 0.993 103 L CA -0.743 54.197 54.840 0.167 0.000 0.819 103 L CB 1.992 44.155 42.059 0.175 0.000 1.294 103 L HN 0.601 nan 8.230 nan 0.000 0.414 104 R N 1.617 122.156 120.500 0.065 0.000 2.738 104 R HA 0.230 4.567 4.340 -0.006 0.000 0.280 104 R C -1.236 175.094 176.300 0.050 0.000 1.456 104 R CA -0.781 55.344 56.100 0.042 0.000 1.612 104 R CB 0.394 30.735 30.300 0.068 0.000 1.286 104 R HN 0.516 nan 8.270 nan 0.000 0.660 105 D N 1.645 122.063 120.400 0.031 0.000 2.458 105 D HA 0.170 4.807 4.640 -0.006 0.000 0.243 105 D C 0.262 176.601 176.300 0.065 0.000 1.146 105 D CA 0.658 54.685 54.000 0.044 0.000 0.877 105 D CB 1.038 41.861 40.800 0.039 0.000 1.176 105 D HN 0.058 nan 8.370 nan 0.000 0.461 106 R N 0.201 120.750 120.500 0.081 0.000 2.664 106 R HA 0.191 4.527 4.340 -0.006 0.000 0.260 106 R C -0.637 175.710 176.300 0.078 0.000 1.062 106 R CA -0.652 55.497 56.100 0.081 0.000 0.902 106 R CB 1.348 31.687 30.300 0.065 0.000 1.258 106 R HN 0.520 nan 8.270 nan 0.000 0.465 107 S N 1.330 117.075 115.700 0.074 0.000 2.579 107 S HA 0.045 4.512 4.470 -0.006 0.000 0.275 107 S C 1.032 175.672 174.600 0.067 0.000 1.345 107 S CA -0.455 57.754 58.200 0.015 0.000 1.031 107 S CB 0.459 63.704 63.200 0.076 0.000 0.892 107 S HN 0.560 nan 8.310 nan 0.000 0.529 108 F N 2.449 122.335 119.950 -0.107 0.000 2.065 108 F HA -0.093 4.430 4.527 -0.006 0.000 0.298 108 F C 2.507 178.302 175.800 -0.009 0.000 1.112 108 F CA 1.953 59.928 58.000 -0.042 0.000 1.212 108 F CB -1.150 37.815 39.000 -0.059 0.000 0.975 108 F HN 0.772 nan 8.300 nan 0.000 0.476 109 A N 0.035 122.826 122.820 -0.049 0.000 2.125 109 A HA -0.156 4.160 4.320 -0.006 0.000 0.219 109 A C 2.187 179.687 177.584 -0.139 0.000 1.156 109 A CA 1.485 53.434 52.037 -0.146 0.000 0.671 109 A CB -0.636 18.354 19.000 -0.017 0.000 0.794 109 A HN 0.521 nan 8.150 nan 0.000 0.459 110 R N -0.835 119.619 120.500 -0.077 0.000 2.312 110 R HA 0.274 4.611 4.340 -0.006 0.000 0.205 110 R C -0.329 175.947 176.300 -0.041 0.000 0.904 110 R CA -0.158 55.919 56.100 -0.038 0.000 1.052 110 R CB 0.025 30.332 30.300 0.011 0.000 1.014 110 R HN 0.446 nan 8.270 nan 0.000 0.503 111 I N 3.031 123.557 120.570 -0.074 0.000 2.578 111 I HA -0.084 4.083 4.170 -0.006 0.000 0.286 111 I C 1.003 177.096 176.117 -0.040 0.000 1.126 111 I CA 0.086 61.375 61.300 -0.019 0.000 1.380 111 I CB 0.394 38.411 38.000 0.030 0.000 1.408 111 I HN 0.118 nan 8.210 nan 0.000 0.532 112 S N 3.648 119.354 115.700 0.009 0.000 2.624 112 S HA 0.117 4.583 4.470 -0.006 0.000 0.263 112 S C 0.840 175.465 174.600 0.042 0.000 1.287 112 S CA -0.657 57.545 58.200 0.003 0.000 0.990 112 S CB 1.250 64.459 63.200 0.015 0.000 0.950 112 S HN 0.564 nan 8.310 nan 0.000 0.561 113 D N 0.802 121.213 120.400 0.018 0.000 2.123 113 D HA -0.078 4.559 4.640 -0.006 0.000 0.196 113 D C 2.107 178.478 176.300 0.119 0.000 0.992 113 D CA 1.563 55.590 54.000 0.045 0.000 0.833 113 D CB -0.672 40.131 40.800 0.005 0.000 0.954 113 D HN 0.677 nan 8.370 nan 0.000 0.455 114 E N 0.815 121.066 120.200 0.086 0.000 2.077 114 E HA -0.166 4.181 4.350 -0.006 0.000 0.193 114 E C 1.486 178.158 176.600 0.120 0.000 0.989 114 E CA 1.414 57.869 56.400 0.091 0.000 0.800 114 E CB -0.351 29.382 29.700 0.055 0.000 0.746 114 E HN 0.306 nan 8.360 nan 0.000 0.452 115 D N -0.480 119.993 120.400 0.121 0.000 2.123 115 D HA -0.161 4.476 4.640 -0.006 0.000 0.196 115 D C 1.733 178.158 176.300 0.208 0.000 0.992 115 D CA 1.365 55.447 54.000 0.137 0.000 0.833 115 D CB -0.612 40.260 40.800 0.121 0.000 0.954 115 D HN 0.532 nan 8.370 nan 0.000 0.455 116 W N 2.020 123.362 121.300 0.071 0.000 2.408 116 W HA -0.136 4.521 4.660 -0.005 0.000 0.311 116 W C 1.383 177.999 176.519 0.163 0.000 1.190 116 W CA 1.090 58.503 57.345 0.114 0.000 1.321 116 W CB -0.131 29.333 29.460 0.006 0.000 1.143 116 W HN -0.095 nan 8.180 nan 0.000 0.501 117 D N 0.741 121.347 120.400 0.343 0.000 2.117 117 D HA -0.216 4.420 4.640 -0.006 0.000 0.197 117 D C 2.105 178.498 176.300 0.154 0.000 0.987 117 D CA 1.757 55.903 54.000 0.244 0.000 0.829 117 D CB -0.688 40.230 40.800 0.197 0.000 0.961 117 D HN 0.242 nan 8.370 nan 0.000 0.460 118 I N 0.582 121.228 120.570 0.126 0.000 2.315 118 I HA -0.228 3.939 4.170 -0.006 0.000 0.248 118 I C 1.978 178.149 176.117 0.091 0.000 1.117 118 I CA 0.690 62.046 61.300 0.092 0.000 1.404 118 I CB 0.173 38.216 38.000 0.071 0.000 1.071 118 I HN -0.105 nan 8.210 nan 0.000 0.419 119 I N 0.418 121.045 120.570 0.094 0.000 2.179 119 I HA -0.309 3.858 4.170 -0.006 0.000 0.242 119 I C 2.425 178.535 176.117 -0.012 0.000 1.088 119 I CA 1.832 63.188 61.300 0.093 0.000 1.357 119 I CB -1.732 36.267 38.000 -0.002 0.000 1.051 119 I HN 0.318 nan 8.210 nan 0.000 0.409 120 H N 0.306 119.293 119.070 -0.138 0.000 2.395 120 H HA 0.015 4.568 4.556 -0.005 0.000 0.299 120 H C 2.364 177.689 175.328 -0.005 0.000 1.070 120 H CA 1.096 57.068 56.048 -0.128 0.000 1.356 120 H CB -0.020 29.602 29.762 -0.234 0.000 1.401 120 H HN 0.207 nan 8.280 nan 0.000 0.524 121 R N -0.289 120.285 120.500 0.123 0.000 2.096 121 R HA -0.073 4.264 4.340 -0.006 0.000 0.235 121 R C 2.031 178.367 176.300 0.060 0.000 1.127 121 R CA 1.316 57.474 56.100 0.097 0.000 0.968 121 R CB -0.209 30.143 30.300 0.088 0.000 0.861 121 R HN 0.166 nan 8.270 nan 0.000 0.440 122 V N -0.007 119.924 119.914 0.029 0.000 2.331 122 V HA -0.162 3.955 4.120 -0.006 0.000 0.242 122 V C 2.179 178.224 176.094 -0.082 0.000 1.034 122 V CA 1.435 63.710 62.300 -0.042 0.000 1.027 122 V CB -0.513 31.252 31.823 -0.097 0.000 0.667 122 V HN 0.332 nan 8.190 nan 0.000 0.457 123 H N -0.918 118.111 119.070 -0.069 0.000 2.276 123 H HA -0.064 4.488 4.556 -0.006 0.000 0.301 123 H C 2.064 177.342 175.328 -0.082 0.000 1.073 123 H CA 2.144 58.126 56.048 -0.110 0.000 1.311 123 H CB 0.050 29.668 29.762 -0.240 0.000 1.379 123 H HN 0.248 nan 8.280 nan 0.000 0.494 124 L N 0.501 121.745 121.223 0.035 0.000 2.189 124 L HA 0.087 4.424 4.340 -0.006 0.000 0.199 124 L C 2.556 179.486 176.870 0.100 0.000 1.074 124 L CA 1.192 56.047 54.840 0.026 0.000 0.783 124 L CB -0.546 41.489 42.059 -0.041 0.000 0.955 124 L HN -0.077 nan 8.230 nan 0.000 0.460 125 R N -0.617 119.954 120.500 0.119 0.000 2.120 125 R HA -0.097 4.239 4.340 -0.006 0.000 0.234 125 R C 2.025 178.448 176.300 0.206 0.000 1.123 125 R CA 1.223 57.442 56.100 0.198 0.000 0.975 125 R CB -0.534 29.866 30.300 0.167 0.000 0.866 125 R HN 0.568 nan 8.270 nan 0.000 0.446 126 G N -0.476 108.391 108.800 0.112 0.000 2.433 126 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.216 126 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.216 126 G C 1.418 176.355 174.900 0.062 0.000 1.186 126 G CA 0.842 45.981 45.100 0.064 0.000 0.779 126 G HN 0.301 nan 8.290 nan 0.000 0.543 127 S N 0.576 116.321 115.700 0.074 0.000 2.374 127 S HA -0.170 4.297 4.470 -0.006 0.000 0.227 127 S C 1.903 176.568 174.600 0.107 0.000 1.037 127 S CA 1.433 59.680 58.200 0.079 0.000 1.024 127 S CB -0.424 62.824 63.200 0.080 0.000 0.861 127 S HN 0.431 nan 8.310 nan 0.000 0.456 128 F N 2.690 122.641 119.950 0.002 0.000 2.069 128 F HA -0.174 4.349 4.527 -0.006 0.000 0.298 128 F C 2.445 178.245 175.800 0.001 0.000 1.113 128 F CA 1.625 59.619 58.000 -0.010 0.000 1.214 128 F CB -0.699 38.293 39.000 -0.013 0.000 0.978 128 F HN 0.099 nan 8.300 nan 0.000 0.474 129 Q N 0.379 120.029 119.800 -0.250 0.000 2.030 129 Q HA -0.166 4.171 4.340 -0.006 0.000 0.204 129 Q C 2.547 178.412 176.000 -0.225 0.000 0.986 129 Q CA 2.076 57.674 55.803 -0.342 0.000 0.843 129 Q CB -1.095 27.583 28.738 -0.101 0.000 0.904 129 Q HN 0.429 nan 8.270 nan 0.000 0.420 130 V N 0.918 120.774 119.914 -0.096 0.000 2.287 130 V HA -0.258 3.859 4.120 -0.006 0.000 0.248 130 V C 2.349 178.426 176.094 -0.029 0.000 1.053 130 V CA 2.287 64.561 62.300 -0.043 0.000 1.027 130 V CB -0.983 30.837 31.823 -0.005 0.000 0.646 130 V HN 0.424 nan 8.190 nan 0.000 0.447 131 T N -0.549 113.991 114.554 -0.025 0.000 2.777 131 T HA -0.187 4.160 4.350 -0.006 0.000 0.266 131 T C 2.021 176.749 174.700 0.047 0.000 1.040 131 T CA 1.498 63.629 62.100 0.051 0.000 1.141 131 T CB -0.259 68.655 68.868 0.076 0.000 0.868 131 T HN 0.384 nan 8.240 nan 0.000 0.444 132 R N 1.098 121.503 120.500 -0.157 0.000 2.096 132 R HA -0.037 4.299 4.340 -0.006 0.000 0.235 132 R C 2.584 178.867 176.300 -0.028 0.000 1.127 132 R CA 1.385 57.375 56.100 -0.183 0.000 0.968 132 R CB -0.448 29.528 30.300 -0.541 0.000 0.861 132 R HN 0.376 nan 8.270 nan 0.000 0.440 133 A N 0.558 123.350 122.820 -0.048 0.000 1.933 133 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 133 A C 2.247 179.929 177.584 0.163 0.000 1.175 133 A CA 1.686 53.745 52.037 0.038 0.000 0.628 133 A CB -0.568 18.437 19.000 0.009 0.000 0.814 133 A HN 0.530 nan 8.150 nan 0.000 0.444 134 A N -1.905 121.014 122.820 0.165 0.000 2.072 134 A HA -0.016 4.301 4.320 -0.006 0.000 0.216 134 A C 1.937 179.667 177.584 0.243 0.000 1.156 134 A CA 0.766 52.934 52.037 0.217 0.000 0.701 134 A CB -0.686 18.391 19.000 0.129 0.000 0.816 134 A HN 0.821 nan 8.150 nan 0.000 0.458 135 W N 1.245 122.559 121.300 0.024 0.000 2.333 135 W HA -0.170 4.487 4.660 -0.006 0.000 0.316 135 W C 1.815 178.319 176.519 -0.024 0.000 1.215 135 W CA 2.044 59.387 57.345 -0.003 0.000 1.278 135 W CB -0.252 29.199 29.460 -0.016 0.000 1.154 135 W HN 0.390 nan 8.180 nan 0.000 0.486 136 E N -0.431 119.801 120.200 0.053 0.000 2.204 136 E HA -0.201 4.146 4.350 -0.006 0.000 0.194 136 E C 1.534 178.005 176.600 -0.216 0.000 0.989 136 E CA 1.719 58.048 56.400 -0.118 0.000 0.824 136 E CB -0.697 28.930 29.700 -0.120 0.000 0.756 136 E HN 0.576 nan 8.360 nan 0.000 0.477 137 H N -0.522 118.526 119.070 -0.036 0.000 2.357 137 H HA 0.048 4.600 4.556 -0.006 0.000 0.301 137 H C 2.250 177.523 175.328 -0.092 0.000 1.082 137 H CA 1.875 57.896 56.048 -0.046 0.000 1.342 137 H CB -0.147 29.603 29.762 -0.020 0.000 1.389 137 H HN 0.205 nan 8.280 nan 0.000 0.511 138 M N 0.282 119.855 119.600 -0.045 0.000 2.175 138 M HA -0.138 4.339 4.480 -0.006 0.000 0.264 138 M C 1.961 178.114 176.300 -0.245 0.000 1.063 138 M CA 1.459 56.665 55.300 -0.156 0.000 1.119 138 M CB 0.008 32.450 32.600 -0.262 0.000 1.377 138 M HN 0.156 nan 8.290 nan 0.000 0.415 139 K N 0.643 120.836 120.400 -0.346 0.000 2.057 139 K HA -0.141 4.175 4.320 -0.006 0.000 0.206 139 K C 2.491 179.001 176.600 -0.149 0.000 1.050 139 K CA 1.760 57.871 56.287 -0.293 0.000 0.935 139 K CB -0.278 32.042 32.500 -0.300 0.000 0.715 139 K HN 0.323 nan 8.250 nan 0.000 0.439 140 K N 1.445 121.781 120.400 -0.108 0.000 2.097 140 K HA -0.156 4.161 4.320 -0.006 0.000 0.205 140 K C 1.876 178.452 176.600 -0.039 0.000 1.050 140 K CA 1.445 57.697 56.287 -0.059 0.000 0.938 140 K CB -0.695 31.781 32.500 -0.041 0.000 0.718 140 K HN 0.298 nan 8.250 nan 0.000 0.442 141 Q N -0.644 119.137 119.800 -0.030 0.000 2.224 141 Q HA 0.005 4.341 4.340 -0.006 0.000 0.203 141 Q C -0.044 175.948 176.000 -0.014 0.000 0.970 141 Q CA 0.708 56.503 55.803 -0.013 0.000 0.865 141 Q CB 0.115 28.859 28.738 0.011 0.000 0.922 141 Q HN 0.574 nan 8.270 nan 0.000 0.445 142 K N -0.593 119.778 120.400 -0.048 0.000 3.150 142 K HA -0.233 4.084 4.320 -0.006 0.000 0.267 142 K C -1.422 175.176 176.600 -0.003 0.000 1.028 142 K CA 0.468 56.720 56.287 -0.058 0.000 0.753 142 K CB -1.350 31.125 32.500 -0.043 0.000 1.288 142 K HN 0.345 nan 8.250 nan 0.000 0.473 143 Y N -1.265 118.929 120.300 -0.177 0.000 2.424 143 Y HA 0.530 5.077 4.550 -0.006 0.000 0.323 143 Y C -0.294 175.486 175.900 -0.201 0.000 1.174 143 Y CA -0.056 57.928 58.100 -0.193 0.000 1.060 143 Y CB 2.016 40.380 38.460 -0.159 0.000 1.314 143 Y HN 0.094 nan 8.280 nan 0.000 0.439 144 G N 4.963 113.344 108.800 -0.698 0.000 2.703 144 G HA2 0.661 4.617 3.960 -0.006 0.000 0.294 144 G HA3 0.661 4.617 3.960 -0.006 0.000 0.294 144 G C -2.321 172.249 174.900 -0.550 0.000 1.451 144 G CA -1.155 43.676 45.100 -0.448 0.000 0.869 144 G HN 0.424 nan 8.290 nan 0.000 0.516 145 R N 0.686 121.024 120.500 -0.271 0.000 2.515 145 R HA 0.524 4.861 4.340 -0.006 0.000 0.291 145 R C -1.253 175.028 176.300 -0.032 0.000 1.046 145 R CA -0.583 55.424 56.100 -0.156 0.000 0.914 145 R CB 1.857 32.093 30.300 -0.107 0.000 1.191 145 R HN 0.542 nan 8.270 nan 0.000 0.435 146 I N 3.499 124.080 120.570 0.020 0.000 2.647 146 I HA 0.497 4.664 4.170 -0.006 0.000 0.295 146 I C -0.330 175.827 176.117 0.066 0.000 1.078 146 I CA -0.994 60.340 61.300 0.058 0.000 1.048 146 I CB 2.269 40.337 38.000 0.113 0.000 1.239 146 I HN 0.254 nan 8.210 nan 0.000 0.421 147 I N 5.653 126.261 120.570 0.063 0.000 2.498 147 I HA 0.442 4.609 4.170 -0.006 0.000 0.290 147 I C -0.480 175.683 176.117 0.077 0.000 1.032 147 I CA -0.653 60.687 61.300 0.066 0.000 1.073 147 I CB 1.974 39.999 38.000 0.041 0.000 1.251 147 I HN 0.412 nan 8.210 nan 0.000 0.426 148 M N 4.627 124.275 119.600 0.079 0.000 2.363 148 M HA 0.356 4.832 4.480 -0.006 0.000 0.343 148 M C -0.023 176.327 176.300 0.083 0.000 1.165 148 M CA -0.543 54.802 55.300 0.075 0.000 1.046 148 M CB 1.242 33.877 32.600 0.058 0.000 1.648 148 M HN 0.373 nan 8.290 nan 0.000 0.452 149 T N 1.468 116.076 114.554 0.091 0.000 2.832 149 T HA 0.323 4.669 4.350 -0.006 0.000 0.313 149 T C 0.613 175.345 174.700 0.054 0.000 1.035 149 T CA -0.190 61.973 62.100 0.105 0.000 0.950 149 T CB 0.740 69.699 68.868 0.152 0.000 0.984 149 T HN 0.663 nan 8.240 nan 0.000 0.486 150 S N 2.484 118.201 115.700 0.029 0.000 2.481 150 S HA 0.797 5.263 4.470 -0.006 0.000 0.267 150 S C 0.240 174.837 174.600 -0.005 0.000 1.174 150 S CA -0.396 57.784 58.200 -0.032 0.000 1.027 150 S CB 0.467 63.641 63.200 -0.044 0.000 1.117 150 S HN 0.904 nan 8.310 nan 0.000 0.495 151 S N -1.257 114.435 115.700 -0.014 0.000 2.567 151 S HA 0.642 5.109 4.470 -0.006 0.000 0.270 151 S C 0.402 175.039 174.600 0.062 0.000 1.152 151 S CA -0.157 58.087 58.200 0.073 0.000 0.835 151 S CB 0.738 64.034 63.200 0.159 0.000 1.115 151 S HN 1.005 nan 8.310 nan 0.000 0.459 152 A N 1.989 124.893 122.820 0.140 0.000 1.940 152 A HA -0.052 4.265 4.320 -0.006 0.000 0.219 152 A C 2.380 180.091 177.584 0.211 0.000 1.176 152 A CA 2.580 54.745 52.037 0.215 0.000 0.631 152 A CB -1.605 17.591 19.000 0.327 0.000 0.814 152 A HN 1.768 nan 8.150 nan 0.000 0.446 153 S N -0.469 115.351 115.700 0.200 0.000 2.383 153 S HA 0.016 4.483 4.470 -0.006 0.000 0.227 153 S C 2.034 176.704 174.600 0.117 0.000 1.026 153 S CA 1.417 59.734 58.200 0.196 0.000 0.981 153 S CB -1.126 62.222 63.200 0.247 0.000 0.818 153 S HN 0.675 nan 8.310 nan 0.000 0.472 154 G N 1.887 110.713 108.800 0.043 0.000 2.421 154 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.216 154 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.216 154 G C 1.424 176.277 174.900 -0.079 0.000 1.171 154 G CA 0.967 46.045 45.100 -0.035 0.000 0.775 154 G HN 0.567 nan 8.290 nan 0.000 0.543 155 I N -1.102 119.350 120.570 -0.196 0.000 2.315 155 I HA -0.099 4.068 4.170 -0.006 0.000 0.248 155 I C 2.104 177.925 176.117 -0.493 0.000 1.117 155 I CA 1.097 62.126 61.300 -0.452 0.000 1.404 155 I CB -0.047 37.485 38.000 -0.779 0.000 1.071 155 I HN 0.238 nan 8.210 nan 0.000 0.419 156 Y N -0.136 120.182 120.300 0.030 0.000 2.467 156 Y HA 0.452 4.999 4.550 -0.006 0.000 0.259 156 Y C 1.214 177.147 175.900 0.054 0.000 1.084 156 Y CA 0.123 58.245 58.100 0.036 0.000 1.275 156 Y CB 0.470 38.946 38.460 0.028 0.000 1.208 156 Y HN 0.093 nan 8.280 nan 0.000 0.511 157 G N 1.672 110.580 108.800 0.179 0.000 2.692 157 G HA2 -0.103 3.854 3.960 -0.006 0.000 0.686 157 G HA3 -0.103 3.854 3.960 -0.006 0.000 0.686 157 G C -1.425 173.574 174.900 0.165 0.000 1.243 157 G CA -0.578 44.608 45.100 0.143 0.000 0.782 157 G HN 0.301 nan 8.290 nan 0.000 0.625 158 N N -0.903 117.883 118.700 0.144 0.000 2.452 158 N HA 0.529 5.265 4.740 -0.006 0.000 0.277 158 N C -0.610 175.002 175.510 0.169 0.000 1.078 158 N CA -0.648 52.499 53.050 0.162 0.000 0.947 158 N CB 1.179 39.758 38.487 0.154 0.000 1.655 158 N HN 0.776 nan 8.380 nan 0.000 0.490 159 F N 3.274 123.264 119.950 0.067 0.000 2.623 159 F HA 0.263 4.787 4.527 -0.006 0.000 0.383 159 F C 1.706 177.551 175.800 0.074 0.000 1.077 159 F CA 2.147 60.188 58.000 0.067 0.000 1.268 159 F CB 0.354 39.386 39.000 0.053 0.000 1.053 159 F HN 0.789 nan 8.300 nan 0.000 0.571 160 G N 4.185 112.885 108.800 -0.165 0.000 2.148 160 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.254 160 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.254 160 G C 0.292 175.232 174.900 0.067 0.000 0.981 160 G CA 0.429 45.546 45.100 0.028 0.000 0.670 160 G HN 0.684 nan 8.290 nan 0.000 0.528 161 Q N -1.098 118.744 119.800 0.070 0.000 2.139 161 Q HA 0.592 4.929 4.340 -0.006 0.000 0.301 161 Q C 1.857 177.952 176.000 0.159 0.000 0.874 161 Q CA 0.319 56.189 55.803 0.111 0.000 1.116 161 Q CB 0.814 29.607 28.738 0.093 0.000 1.278 161 Q HN 0.563 nan 8.270 nan 0.000 0.426 162 A N 1.500 124.427 122.820 0.178 0.000 1.902 162 A HA -0.249 4.067 4.320 -0.006 0.000 0.217 162 A C 1.875 179.635 177.584 0.293 0.000 1.181 162 A CA 2.110 54.289 52.037 0.237 0.000 0.623 162 A CB -0.360 18.828 19.000 0.313 0.000 0.818 162 A HN 0.569 nan 8.150 nan 0.000 0.443 163 N N -0.801 118.078 118.700 0.297 0.000 2.043 163 N HA -0.257 4.480 4.740 -0.006 0.000 0.193 163 N C 1.689 177.119 175.510 -0.133 0.000 1.037 163 N CA 2.135 55.209 53.050 0.041 0.000 0.851 163 N CB -1.106 37.445 38.487 0.106 0.000 1.027 163 N HN 0.553 nan 8.380 nan 0.000 0.422 164 Y N 1.777 121.974 120.300 -0.171 0.000 2.145 164 Y HA -0.211 4.335 4.550 -0.006 0.000 0.286 164 Y C 2.742 178.490 175.900 -0.253 0.000 1.145 164 Y CA 2.630 60.563 58.100 -0.278 0.000 1.148 164 Y CB -0.490 37.873 38.460 -0.161 0.000 0.981 164 Y HN 0.307 nan 8.280 nan 0.000 0.507 165 S N 0.096 115.824 115.700 0.046 0.000 2.402 165 S HA -0.149 4.317 4.470 -0.006 0.000 0.229 165 S C 2.203 176.757 174.600 -0.076 0.000 1.021 165 S CA 0.765 58.959 58.200 -0.011 0.000 0.974 165 S CB -1.010 62.245 63.200 0.090 0.000 0.800 165 S HN 0.519 nan 8.310 nan 0.000 0.484 166 A N 2.458 125.256 122.820 -0.036 0.000 1.858 166 A HA 0.258 4.574 4.320 -0.006 0.000 0.216 166 A C 2.599 180.110 177.584 -0.122 0.000 1.190 166 A CA 1.898 53.948 52.037 0.022 0.000 0.617 166 A CB -1.608 17.511 19.000 0.198 0.000 0.827 166 A HN 0.879 nan 8.150 nan 0.000 0.443 167 A N -0.578 121.958 122.820 -0.475 0.000 1.908 167 A HA -0.164 4.152 4.320 -0.006 0.000 0.218 167 A C 2.088 179.415 177.584 -0.428 0.000 1.181 167 A CA 1.963 53.587 52.037 -0.688 0.000 0.627 167 A CB -0.363 17.979 19.000 -1.097 0.000 0.818 167 A HN 0.337 nan 8.150 nan 0.000 0.445 168 K N -0.841 119.269 120.400 -0.483 0.000 2.097 168 K HA -0.019 4.298 4.320 -0.006 0.000 0.205 168 K C 1.770 178.259 176.600 -0.185 0.000 1.050 168 K CA 0.911 56.974 56.287 -0.373 0.000 0.938 168 K CB -0.710 31.507 32.500 -0.471 0.000 0.718 168 K HN 0.419 nan 8.250 nan 0.000 0.442 169 L N 0.548 121.691 121.223 -0.133 0.000 2.240 169 L HA 0.055 4.391 4.340 -0.006 0.000 0.211 169 L C 2.034 178.887 176.870 -0.027 0.000 1.106 169 L CA 1.360 56.166 54.840 -0.057 0.000 0.793 169 L CB -0.888 41.162 42.059 -0.016 0.000 0.927 169 L HN 0.213 nan 8.230 nan 0.000 0.446 170 G N -0.371 108.406 108.800 -0.039 0.000 2.469 170 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.219 170 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.219 170 G C 1.623 176.510 174.900 -0.022 0.000 1.150 170 G CA 1.176 46.267 45.100 -0.015 0.000 0.763 170 G HN 0.401 nan 8.290 nan 0.000 0.561 171 L N -0.385 120.811 121.223 -0.046 0.000 2.042 171 L HA -0.091 4.246 4.340 -0.006 0.000 0.210 171 L C 2.710 179.578 176.870 -0.004 0.000 1.076 171 L CA 0.735 55.562 54.840 -0.020 0.000 0.749 171 L CB -0.444 41.598 42.059 -0.028 0.000 0.893 171 L HN 0.254 nan 8.230 nan 0.000 0.432 172 L N 0.214 121.429 121.223 -0.013 0.000 2.046 172 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 172 L C 2.354 179.235 176.870 0.019 0.000 1.077 172 L CA 2.169 57.008 54.840 -0.001 0.000 0.747 172 L CB -1.203 40.847 42.059 -0.014 0.000 0.896 172 L HN 0.145 nan 8.230 nan 0.000 0.432 173 G N -0.338 108.475 108.800 0.021 0.000 2.446 173 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.217 173 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.217 173 G C 1.584 176.488 174.900 0.008 0.000 1.168 173 G CA 1.005 46.119 45.100 0.023 0.000 0.771 173 G HN 0.422 nan 8.290 nan 0.000 0.551 174 L N 1.562 122.785 121.223 0.000 0.000 2.012 174 L HA 0.040 4.377 4.340 -0.006 0.000 0.210 174 L C 3.071 179.945 176.870 0.007 0.000 1.073 174 L CA 2.368 57.205 54.840 -0.004 0.000 0.748 174 L CB -0.937 41.129 42.059 0.012 0.000 0.891 174 L HN 0.251 nan 8.230 nan 0.000 0.431 175 A N -0.634 122.200 122.820 0.023 0.000 1.972 175 A HA -0.218 4.099 4.320 -0.006 0.000 0.219 175 A C 2.060 179.666 177.584 0.036 0.000 1.169 175 A CA 1.755 53.815 52.037 0.037 0.000 0.635 175 A CB -0.789 18.234 19.000 0.038 0.000 0.810 175 A HN 0.632 nan 8.150 nan 0.000 0.446 176 N N 0.256 118.974 118.700 0.030 0.000 2.120 176 N HA -0.095 4.642 4.740 -0.006 0.000 0.188 176 N C 1.894 177.423 175.510 0.031 0.000 1.024 176 N CA 1.695 54.766 53.050 0.035 0.000 0.852 176 N CB -0.410 38.104 38.487 0.045 0.000 1.003 176 N HN 0.436 nan 8.380 nan 0.000 0.424 177 S N 0.718 116.426 115.700 0.014 0.000 2.395 177 S HA 0.169 4.635 4.470 -0.006 0.000 0.225 177 S C 2.092 176.698 174.600 0.010 0.000 1.027 177 S CA 0.172 58.373 58.200 0.003 0.000 0.965 177 S CB 0.039 63.223 63.200 -0.026 0.000 0.812 177 S HN 0.214 nan 8.310 nan 0.000 0.482 178 L N 1.361 122.586 121.223 0.003 0.000 2.046 178 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 178 L C 2.828 179.820 176.870 0.204 0.000 1.077 178 L CA 1.274 56.144 54.840 0.051 0.000 0.747 178 L CB -0.840 41.253 42.059 0.055 0.000 0.896 178 L HN 0.317 nan 8.230 nan 0.000 0.432 179 A N 0.570 123.471 122.820 0.136 0.000 1.917 179 A HA -0.221 4.096 4.320 -0.006 0.000 0.219 179 A C 2.188 179.845 177.584 0.121 0.000 1.182 179 A CA 1.839 53.950 52.037 0.124 0.000 0.633 179 A CB -0.694 18.346 19.000 0.066 0.000 0.819 179 A HN 0.394 nan 8.150 nan 0.000 0.448 180 I N -0.905 119.725 120.570 0.099 0.000 2.202 180 I HA -0.221 3.946 4.170 -0.006 0.000 0.242 180 I C 2.486 178.680 176.117 0.128 0.000 1.091 180 I CA 1.589 62.942 61.300 0.089 0.000 1.368 180 I CB -0.446 37.589 38.000 0.059 0.000 1.058 180 I HN 0.381 nan 8.210 nan 0.000 0.410 181 E N 0.690 120.996 120.200 0.177 0.000 2.152 181 E HA -0.104 4.242 4.350 -0.006 0.000 0.192 181 E C 2.264 179.091 176.600 0.378 0.000 0.983 181 E CA 0.969 57.526 56.400 0.262 0.000 0.818 181 E CB -0.152 29.695 29.700 0.245 0.000 0.758 181 E HN 0.575 nan 8.360 nan 0.000 0.467 182 G N 1.063 110.113 108.800 0.417 0.000 2.494 182 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.216 182 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.216 182 G C 1.416 176.352 174.900 0.060 0.000 1.140 182 G CA 0.189 45.397 45.100 0.182 0.000 0.801 182 G HN 0.074 nan 8.290 nan 0.000 0.536 183 R N 0.984 121.551 120.500 0.112 0.000 2.136 183 R HA -0.230 4.107 4.340 -0.006 0.000 0.242 183 R C 2.719 179.048 176.300 0.049 0.000 1.131 183 R CA 2.571 58.728 56.100 0.096 0.000 0.937 183 R CB -0.323 30.024 30.300 0.079 0.000 0.863 183 R HN 0.311 nan 8.270 nan 0.000 0.435 184 K N -0.520 119.901 120.400 0.035 0.000 2.442 184 K HA 0.067 4.383 4.320 -0.006 0.000 0.198 184 K C 1.253 177.842 176.600 -0.018 0.000 1.042 184 K CA 1.631 57.927 56.287 0.015 0.000 0.958 184 K CB -0.091 32.421 32.500 0.021 0.000 0.766 184 K HN 0.354 nan 8.250 nan 0.000 0.474 185 S N 1.299 116.968 115.700 -0.052 0.000 2.572 185 S HA 0.183 4.650 4.470 -0.006 0.000 0.228 185 S C 0.269 174.776 174.600 -0.156 0.000 0.963 185 S CA 0.182 58.316 58.200 -0.109 0.000 0.939 185 S CB -0.566 62.532 63.200 -0.170 0.000 0.804 185 S HN 0.743 nan 8.310 nan 0.000 0.480 186 N N 1.334 119.948 118.700 -0.143 0.000 2.725 186 N HA -0.192 4.545 4.740 -0.006 0.000 0.249 186 N C -0.922 174.294 175.510 -0.489 0.000 1.103 186 N CA 0.459 53.343 53.050 -0.276 0.000 0.707 186 N CB -1.815 36.546 38.487 -0.211 0.000 1.043 186 N HN 0.483 nan 8.380 nan 0.000 0.553 187 I N 1.131 121.492 120.570 -0.349 0.000 2.330 187 I HA 0.245 4.412 4.170 -0.006 0.000 0.289 187 I C 0.499 176.556 176.117 -0.099 0.000 1.001 187 I CA -0.566 60.517 61.300 -0.362 0.000 1.193 187 I CB 0.949 38.688 38.000 -0.436 0.000 1.345 187 I HN 0.149 nan 8.210 nan 0.000 0.461 188 H N 4.471 123.437 119.070 -0.173 0.000 2.472 188 H HA 0.494 5.046 4.556 -0.006 0.000 0.338 188 H C -0.980 174.336 175.328 -0.020 0.000 1.133 188 H CA -0.840 55.156 56.048 -0.087 0.000 1.216 188 H CB 2.259 31.943 29.762 -0.130 0.000 1.497 188 H HN 0.533 nan 8.280 nan 0.000 0.500 189 C N 4.112 123.506 119.300 0.158 0.000 2.396 189 C HA 0.437 4.893 4.460 -0.006 0.000 0.321 189 C C -0.963 174.083 174.990 0.093 0.000 1.233 189 C CA -0.485 58.608 59.018 0.125 0.000 1.440 189 C CB -0.192 27.637 27.740 0.147 0.000 2.110 189 C HN 0.840 nan 8.230 nan 0.000 0.473 190 N N 2.555 121.312 118.700 0.095 0.000 2.455 190 N HA 0.583 5.319 4.740 -0.006 0.000 0.278 190 N C -1.315 174.263 175.510 0.113 0.000 1.291 190 N CA -0.344 52.777 53.050 0.117 0.000 0.780 190 N CB 2.569 41.163 38.487 0.178 0.000 1.520 190 N HN 0.622 nan 8.380 nan 0.000 0.486 191 T N 1.013 115.637 114.554 0.117 0.000 2.876 191 T HA 0.642 4.988 4.350 -0.006 0.000 0.289 191 T C -0.010 174.773 174.700 0.138 0.000 1.014 191 T CA -0.568 61.584 62.100 0.086 0.000 0.986 191 T CB 1.148 70.027 68.868 0.018 0.000 1.021 191 T HN 0.457 nan 8.240 nan 0.000 0.458 192 I N -0.672 119.976 120.570 0.130 0.000 2.646 192 I HA 0.948 5.115 4.170 -0.006 0.000 0.299 192 I C -0.510 175.681 176.117 0.123 0.000 1.036 192 I CA -1.510 59.887 61.300 0.161 0.000 1.074 192 I CB 2.039 40.138 38.000 0.165 0.000 1.258 192 I HN 0.645 nan 8.210 nan 0.000 0.430 193 A N 5.793 128.694 122.820 0.136 0.000 2.664 193 A HA 0.708 5.024 4.320 -0.006 0.000 0.338 193 A C -2.679 175.012 177.584 0.178 0.000 1.280 193 A CA -1.473 50.643 52.037 0.131 0.000 0.809 193 A CB -0.117 18.942 19.000 0.099 0.000 1.114 193 A HN 0.602 nan 8.150 nan 0.000 0.479 194 P HA 0.293 nan 4.420 nan 0.000 0.278 194 P C -1.029 176.378 177.300 0.178 0.000 1.258 194 P CA -0.516 62.701 63.100 0.195 0.000 0.811 194 P CB 1.146 32.970 31.700 0.207 0.000 1.063 195 N N 0.059 118.863 118.700 0.174 0.000 2.519 195 N HA 0.548 5.284 4.740 -0.006 0.000 0.286 195 N C -1.262 174.321 175.510 0.122 0.000 1.079 195 N CA -0.291 52.845 53.050 0.143 0.000 0.878 195 N CB 2.206 40.785 38.487 0.153 0.000 1.375 195 N HN 0.501 nan 8.380 nan 0.000 0.514 196 A N 0.781 123.648 122.820 0.078 0.000 2.574 196 A HA 0.734 5.050 4.320 -0.006 0.000 0.297 196 A C -0.136 177.448 177.584 0.000 0.000 1.062 196 A CA -0.756 51.304 52.037 0.037 0.000 0.686 196 A CB 1.263 20.274 19.000 0.018 0.000 1.285 196 A HN 0.467 nan 8.150 nan 0.000 0.403 197 G N 0.992 109.778 108.800 -0.024 0.000 2.361 197 G HA2 0.558 4.514 3.960 -0.006 0.000 0.260 197 G HA3 0.558 4.514 3.960 -0.006 0.000 0.260 197 G C 0.217 175.076 174.900 -0.068 0.000 1.261 197 G CA 0.768 45.840 45.100 -0.045 0.000 0.897 197 G HN 1.916 nan 8.290 nan 0.000 0.499 198 S N 1.098 116.746 115.700 -0.087 0.000 2.727 198 S HA 0.395 4.862 4.470 -0.006 0.000 0.278 198 S C 1.209 175.708 174.600 -0.167 0.000 1.186 198 S CA -0.530 57.605 58.200 -0.109 0.000 0.836 198 S CB 1.193 64.336 63.200 -0.094 0.000 1.186 198 S HN 0.828 nan 8.310 nan 0.000 0.499 199 R N 0.031 120.411 120.500 -0.200 0.000 2.152 199 R HA 0.069 4.405 4.340 -0.006 0.000 0.232 199 R C 1.788 177.677 176.300 -0.685 0.000 1.117 199 R CA 1.455 57.351 56.100 -0.339 0.000 0.981 199 R CB -0.644 29.513 30.300 -0.238 0.000 0.870 199 R HN 0.652 nan 8.270 nan 0.000 0.451 200 M N 1.497 120.795 119.600 -0.503 0.000 2.254 200 M HA -0.071 4.406 4.480 -0.006 0.000 0.265 200 M C 1.626 177.728 176.300 -0.330 0.000 1.066 200 M CA 2.191 57.192 55.300 -0.499 0.000 1.123 200 M CB 0.106 32.639 32.600 -0.112 0.000 1.388 200 M HN 0.429 nan 8.290 nan 0.000 0.425 201 T N -3.586 110.838 114.554 -0.217 0.000 3.040 201 T HA 0.083 4.429 4.350 -0.006 0.000 0.250 201 T C 1.432 176.060 174.700 -0.119 0.000 1.058 201 T CA -0.074 61.952 62.100 -0.124 0.000 0.988 201 T CB -0.024 68.808 68.868 -0.060 0.000 0.993 201 T HN 0.334 nan 8.240 nan 0.000 0.519 202 Q N 1.080 120.779 119.800 -0.169 0.000 2.173 202 Q HA -0.155 4.182 4.340 -0.006 0.000 0.208 202 Q C 2.707 178.658 176.000 -0.082 0.000 0.989 202 Q CA 2.208 57.936 55.803 -0.125 0.000 0.872 202 Q CB -0.765 27.879 28.738 -0.156 0.000 0.909 202 Q HN 0.853 nan 8.270 nan 0.000 0.420 203 T N -1.015 113.487 114.554 -0.085 0.000 2.867 203 T HA -0.034 4.313 4.350 -0.006 0.000 0.268 203 T C 1.740 176.435 174.700 -0.009 0.000 1.057 203 T CA 1.210 63.299 62.100 -0.018 0.000 1.136 203 T CB -0.011 68.877 68.868 0.034 0.000 0.874 203 T HN 0.054 nan 8.240 nan 0.000 0.466 204 V N -0.118 119.783 119.914 -0.021 0.000 3.565 204 V HA 0.358 4.475 4.120 -0.006 0.000 0.260 204 V C 0.634 176.721 176.094 -0.012 0.000 1.231 204 V CA 0.336 62.630 62.300 -0.009 0.000 1.100 204 V CB 0.113 31.933 31.823 -0.005 0.000 0.807 204 V HN 0.544 nan 8.190 nan 0.000 0.454 205 M N 1.584 121.171 119.600 -0.021 0.000 2.436 205 M HA 0.461 4.938 4.480 -0.006 0.000 0.331 205 M C -2.532 173.757 176.300 -0.018 0.000 1.135 205 M CA -1.789 53.501 55.300 -0.017 0.000 0.987 205 M CB 1.892 34.481 32.600 -0.018 0.000 1.687 205 M HN -0.113 nan 8.290 nan 0.000 0.445 206 P HA -0.032 nan 4.420 nan 0.000 0.267 206 P C 0.079 177.371 177.300 -0.014 0.000 1.200 206 P CA 0.115 63.208 63.100 -0.012 0.000 0.772 206 P CB 0.304 31.998 31.700 -0.008 0.000 0.855 207 E N 1.611 121.802 120.200 -0.014 0.000 2.130 207 E HA -0.299 4.048 4.350 -0.006 0.000 0.196 207 E C 1.395 177.987 176.600 -0.013 0.000 0.998 207 E CA 2.129 58.519 56.400 -0.016 0.000 0.806 207 E CB -1.143 28.548 29.700 -0.014 0.000 0.738 207 E HN 0.530 nan 8.360 nan 0.000 0.459 208 D N 1.542 121.937 120.400 -0.008 0.000 2.183 208 D HA -0.044 4.593 4.640 -0.006 0.000 0.203 208 D C 2.030 178.331 176.300 0.001 0.000 0.969 208 D CA 1.151 55.149 54.000 -0.003 0.000 0.842 208 D CB -0.453 40.347 40.800 -0.000 0.000 0.957 208 D HN 0.165 nan 8.370 nan 0.000 0.484 209 L N 0.305 121.528 121.223 -0.000 0.000 2.072 209 L HA -0.004 4.333 4.340 -0.006 0.000 0.205 209 L C 2.759 179.630 176.870 0.001 0.000 1.079 209 L CA 1.240 56.083 54.840 0.006 0.000 0.752 209 L CB -0.278 41.783 42.059 0.003 0.000 0.906 209 L HN 0.212 nan 8.230 nan 0.000 0.436 210 V N -0.229 119.677 119.914 -0.013 0.000 2.278 210 V HA -0.353 3.764 4.120 -0.006 0.000 0.251 210 V C 2.635 178.709 176.094 -0.033 0.000 1.062 210 V CA 2.090 64.373 62.300 -0.028 0.000 1.038 210 V CB -0.958 30.841 31.823 -0.040 0.000 0.646 210 V HN 0.517 nan 8.190 nan 0.000 0.447 211 E N -0.597 119.588 120.200 -0.026 0.000 2.107 211 E HA -0.077 4.270 4.350 -0.006 0.000 0.191 211 E C 2.279 178.864 176.600 -0.025 0.000 0.982 211 E CA 1.079 57.461 56.400 -0.030 0.000 0.809 211 E CB -0.682 29.007 29.700 -0.019 0.000 0.756 211 E HN 0.808 nan 8.360 nan 0.000 0.459 212 A N 0.352 123.177 122.820 0.008 0.000 1.930 212 A HA 0.168 4.485 4.320 -0.006 0.000 0.215 212 A C 1.645 179.285 177.584 0.094 0.000 1.176 212 A CA 0.519 52.590 52.037 0.057 0.000 0.632 212 A CB -0.239 18.802 19.000 0.069 0.000 0.819 212 A HN 0.368 nan 8.150 nan 0.000 0.445 213 L N 1.907 123.166 121.223 0.060 0.000 2.382 213 L HA 0.067 4.404 4.340 -0.006 0.000 0.259 213 L C -0.394 176.447 176.870 -0.049 0.000 1.291 213 L CA -0.144 54.748 54.840 0.087 0.000 1.176 213 L CB -0.194 41.910 42.059 0.075 0.000 1.373 213 L HN 0.301 nan 8.230 nan 0.000 0.426 214 K N 3.572 123.790 120.400 -0.303 0.000 2.322 214 K HA 0.139 4.455 4.320 -0.006 0.000 0.283 214 K C -1.330 175.063 176.600 -0.346 0.000 1.042 214 K CA -1.576 54.406 56.287 -0.509 0.000 0.958 214 K CB 0.852 32.749 32.500 -1.005 0.000 0.984 214 K HN 0.152 nan 8.250 nan 0.000 0.473 215 P HA -0.219 nan 4.420 nan 0.000 0.221 215 P C 0.451 177.719 177.300 -0.055 0.000 1.145 215 P CA 1.314 64.357 63.100 -0.095 0.000 0.795 215 P CB 0.216 31.837 31.700 -0.131 0.000 0.775 216 E N -1.299 118.812 120.200 -0.148 0.000 2.478 216 E HA -0.151 4.196 4.350 -0.006 0.000 0.198 216 E C 1.114 177.776 176.600 0.103 0.000 1.046 216 E CA 0.778 57.148 56.400 -0.050 0.000 0.870 216 E CB -0.945 28.710 29.700 -0.075 0.000 0.818 216 E HN 0.348 nan 8.360 nan 0.000 0.527 217 Y N 0.413 120.743 120.300 0.049 0.000 2.544 217 Y HA 0.064 4.613 4.550 -0.003 0.000 0.286 217 Y C 2.185 178.128 175.900 0.072 0.000 1.141 217 Y CA -0.375 57.757 58.100 0.054 0.000 1.299 217 Y CB -0.086 38.411 38.460 0.061 0.000 1.030 217 Y HN -0.085 nan 8.280 nan 0.000 0.543 218 V N -1.193 118.865 119.914 0.239 0.000 2.922 218 V HA 0.026 4.143 4.120 -0.006 0.000 0.242 218 V C 2.449 178.652 176.094 0.182 0.000 1.094 218 V CA 0.956 63.388 62.300 0.221 0.000 1.106 218 V CB -0.912 31.080 31.823 0.281 0.000 0.799 218 V HN 0.258 nan 8.190 nan 0.000 0.474 219 A N 1.259 124.214 122.820 0.224 0.000 1.903 219 A HA -0.191 4.126 4.320 -0.006 0.000 0.219 219 A C 0.446 177.992 177.584 -0.063 0.000 1.191 219 A CA 2.502 54.610 52.037 0.119 0.000 0.638 219 A CB -1.983 17.099 19.000 0.137 0.000 0.823 219 A HN 0.529 nan 8.150 nan 0.000 0.451 220 P HA -0.137 nan 4.420 nan 0.000 0.218 220 P C 1.579 178.872 177.300 -0.011 0.000 1.148 220 P CA 0.898 63.983 63.100 -0.025 0.000 0.822 220 P CB -0.066 31.633 31.700 -0.002 0.000 0.784 221 L N -0.611 120.600 121.223 -0.020 0.000 2.027 221 L HA -0.106 4.231 4.340 -0.006 0.000 0.206 221 L C 2.206 179.043 176.870 -0.056 0.000 1.074 221 L CA 1.777 56.599 54.840 -0.029 0.000 0.745 221 L CB -1.220 40.799 42.059 -0.067 0.000 0.898 221 L HN -0.203 nan 8.230 nan 0.000 0.433 222 V N -0.423 119.400 119.914 -0.153 0.000 2.332 222 V HA -0.312 3.805 4.120 -0.006 0.000 0.248 222 V C 2.581 178.592 176.094 -0.139 0.000 1.055 222 V CA 1.855 64.015 62.300 -0.234 0.000 1.038 222 V CB -0.601 30.858 31.823 -0.607 0.000 0.651 222 V HN 0.378 nan 8.190 nan 0.000 0.450 223 L N -0.830 120.250 121.223 -0.239 0.000 2.046 223 L HA -0.190 4.147 4.340 -0.006 0.000 0.208 223 L C 2.200 179.263 176.870 0.322 0.000 1.077 223 L CA 2.140 56.896 54.840 -0.139 0.000 0.747 223 L CB -0.907 41.003 42.059 -0.249 0.000 0.896 223 L HN 0.577 nan 8.230 nan 0.000 0.432 224 W N 0.046 121.363 121.300 0.028 0.000 2.355 224 W HA -0.220 4.439 4.660 -0.003 0.000 0.309 224 W C 1.947 178.521 176.519 0.091 0.000 1.206 224 W CA 1.158 58.527 57.345 0.040 0.000 1.284 224 W CB -0.141 29.274 29.460 -0.075 0.000 1.145 224 W HN 0.099 nan 8.180 nan 0.000 0.502 225 L N 0.674 121.773 121.223 -0.206 0.000 2.362 225 L HA -0.209 4.128 4.340 -0.006 0.000 0.219 225 L C 1.997 178.799 176.870 -0.112 0.000 1.134 225 L CA 0.788 55.439 54.840 -0.315 0.000 0.807 225 L CB -0.591 41.362 42.059 -0.177 0.000 0.927 225 L HN 0.032 nan 8.230 nan 0.000 0.447 226 C N -1.935 117.423 119.300 0.097 0.000 2.855 226 C HA 0.127 4.584 4.460 -0.006 0.000 0.279 226 C C 1.157 176.396 174.990 0.416 0.000 1.270 226 C CA -0.647 58.526 59.018 0.259 0.000 1.702 226 C CB -1.361 26.632 27.740 0.421 0.000 1.949 226 C HN 0.321 nan 8.230 nan 0.000 0.618 227 H N 1.702 120.868 119.070 0.160 0.000 2.505 227 H HA 0.084 4.637 4.556 -0.005 0.000 0.351 227 H C 1.141 176.461 175.328 -0.014 0.000 1.151 227 H CA 0.468 56.536 56.048 0.032 0.000 1.339 227 H CB 0.997 30.756 29.762 -0.004 0.000 1.483 227 H HN 0.517 nan 8.280 nan 0.000 0.558 228 E N 1.165 120.995 120.200 -0.616 0.000 2.160 228 E HA -0.197 4.150 4.350 -0.006 0.000 0.195 228 E C 1.494 178.041 176.600 -0.088 0.000 0.991 228 E CA 1.612 57.891 56.400 -0.203 0.000 0.810 228 E CB -0.016 29.514 29.700 -0.283 0.000 0.742 228 E HN 0.500 nan 8.360 nan 0.000 0.466 229 S N -0.055 115.674 115.700 0.048 0.000 2.527 229 S HA 0.025 4.492 4.470 -0.006 0.000 0.222 229 S C 0.994 175.658 174.600 0.108 0.000 0.985 229 S CA -0.127 58.203 58.200 0.217 0.000 0.921 229 S CB -0.325 63.135 63.200 0.432 0.000 0.772 229 S HN 0.422 nan 8.310 nan 0.000 0.529 230 C N 2.518 121.710 119.300 -0.180 0.000 2.632 230 C HA 0.342 4.799 4.460 -0.006 0.000 0.415 230 C C 1.369 176.277 174.990 -0.137 0.000 1.332 230 C CA -0.207 58.465 59.018 -0.578 0.000 1.874 230 C CB -0.178 26.954 27.740 -1.014 0.000 2.596 230 C HN 0.651 nan 8.230 nan 0.000 0.590 231 E N 1.228 121.363 120.200 -0.109 0.000 2.473 231 E HA 0.035 4.382 4.350 -0.006 0.000 0.204 231 E C 0.073 176.497 176.600 -0.293 0.000 0.994 231 E CA -0.090 56.267 56.400 -0.071 0.000 0.945 231 E CB 0.263 29.968 29.700 0.008 0.000 0.990 231 E HN 0.708 nan 8.360 nan 0.000 0.493 232 E N 2.189 122.248 120.200 -0.234 0.000 2.480 232 E HA 0.007 4.354 4.350 -0.006 0.000 0.258 232 E C -0.737 175.677 176.600 -0.310 0.000 0.984 232 E CA 0.306 56.605 56.400 -0.169 0.000 0.930 232 E CB 0.245 29.915 29.700 -0.050 0.000 0.936 232 E HN -0.049 nan 8.360 nan 0.000 0.466 233 N N 2.485 121.040 118.700 -0.242 0.000 2.397 233 N HA 0.434 5.170 4.740 -0.006 0.000 0.291 233 N C -0.452 175.018 175.510 -0.066 0.000 1.065 233 N CA 0.332 53.247 53.050 -0.224 0.000 0.884 233 N CB 1.682 39.938 38.487 -0.385 0.000 1.551 233 N HN 0.560 nan 8.380 nan 0.000 0.487 234 G N 1.262 110.057 108.800 -0.008 0.000 2.147 234 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.244 234 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.244 234 G C 0.406 175.281 174.900 -0.042 0.000 1.005 234 G CA 0.128 45.227 45.100 -0.002 0.000 0.713 234 G HN 0.866 nan 8.290 nan 0.000 0.515 235 G N -1.029 107.749 108.800 -0.037 0.000 2.451 235 G HA2 0.716 4.673 3.960 -0.006 0.000 0.303 235 G HA3 0.716 4.673 3.960 -0.006 0.000 0.303 235 G C -0.573 174.083 174.900 -0.406 0.000 1.166 235 G CA -0.431 44.516 45.100 -0.254 0.000 0.884 235 G HN 1.088 nan 8.290 nan 0.000 0.514 236 L N 0.733 121.519 121.223 -0.728 0.000 2.349 236 L HA 0.769 5.106 4.340 -0.006 0.000 0.278 236 L C -1.574 174.806 176.870 -0.815 0.000 0.996 236 L CA -0.978 53.535 54.840 -0.546 0.000 0.825 236 L CB 1.065 42.921 42.059 -0.338 0.000 1.243 236 L HN 0.365 nan 8.230 nan 0.000 0.412 237 F N 2.754 122.684 119.950 -0.033 0.000 2.507 237 F HA 0.531 5.054 4.527 -0.006 0.000 0.325 237 F C 0.261 176.068 175.800 0.011 0.000 1.116 237 F CA -0.619 57.361 58.000 -0.034 0.000 0.930 237 F CB 1.871 40.844 39.000 -0.045 0.000 1.146 237 F HN 0.399 nan 8.300 nan 0.000 0.447 238 E N 1.906 122.222 120.200 0.193 0.000 2.216 238 E HA 0.595 4.942 4.350 -0.006 0.000 0.279 238 E C -1.288 175.475 176.600 0.271 0.000 0.997 238 E CA -0.763 55.804 56.400 0.278 0.000 0.817 238 E CB 2.749 32.699 29.700 0.416 0.000 1.096 238 E HN 0.404 nan 8.360 nan 0.000 0.393 239 V N 1.588 121.688 119.914 0.309 0.000 2.817 239 V HA 0.800 4.917 4.120 -0.006 0.000 0.303 239 V C -0.999 175.275 176.094 0.300 0.000 1.151 239 V CA 0.030 62.485 62.300 0.257 0.000 0.929 239 V CB 1.776 33.686 31.823 0.145 0.000 1.030 239 V HN 0.802 nan 8.190 nan 0.000 0.427 240 G N 3.666 112.668 108.800 0.336 0.000 2.377 240 G HA2 0.653 4.610 3.960 -0.006 0.000 0.297 240 G HA3 0.653 4.610 3.960 -0.006 0.000 0.297 240 G C 0.249 175.318 174.900 0.281 0.000 1.547 240 G CA 0.356 45.631 45.100 0.291 0.000 0.833 240 G HN 2.174 nan 8.290 nan 0.000 0.583 241 A N -1.180 121.811 122.820 0.285 0.000 3.420 241 A HA 0.293 4.610 4.320 -0.006 0.000 0.269 241 A C 2.528 180.019 177.584 -0.156 0.000 1.122 241 A CA 2.759 54.893 52.037 0.162 0.000 1.023 241 A CB -1.434 17.629 19.000 0.104 0.000 1.099 241 A HN 3.139 nan 8.150 nan 0.000 0.860 242 G N -3.991 104.764 108.800 -0.074 0.000 2.192 242 G HA2 -0.135 3.822 3.960 -0.006 0.000 0.193 242 G HA3 -0.135 3.822 3.960 -0.006 0.000 0.193 242 G C -0.067 174.860 174.900 0.044 0.000 0.999 242 G CA 0.524 45.531 45.100 -0.155 0.000 0.659 242 G HN 2.101 nan 8.290 nan 0.000 0.503 243 W N 1.007 122.277 121.300 -0.050 0.000 2.578 243 W HA 0.775 5.430 4.660 -0.009 0.000 0.346 243 W C -0.493 176.040 176.519 0.023 0.000 1.075 243 W CA -1.111 56.224 57.345 -0.016 0.000 1.233 243 W CB 0.835 30.290 29.460 -0.008 0.000 1.358 243 W HN 0.112 nan 8.180 nan 0.000 0.574 244 I N 5.067 125.084 120.570 -0.921 0.000 2.619 244 I HA 0.706 4.872 4.170 -0.006 0.000 0.292 244 I C 0.308 175.423 176.117 -1.670 0.000 1.100 244 I CA -0.856 59.836 61.300 -1.012 0.000 1.043 244 I CB 1.936 39.665 38.000 -0.451 0.000 1.239 244 I HN 0.621 nan 8.210 nan 0.000 0.420 245 G N 3.508 111.457 108.800 -1.418 0.000 2.680 245 G HA2 0.675 4.631 3.960 -0.006 0.000 0.290 245 G HA3 0.675 4.631 3.960 -0.006 0.000 0.290 245 G C -1.887 172.980 174.900 -0.055 0.000 1.355 245 G CA -0.652 44.083 45.100 -0.609 0.000 0.903 245 G HN 0.540 nan 8.290 nan 0.000 0.474 246 K N -0.264 120.146 120.400 0.017 0.000 2.316 246 K HA 0.686 5.003 4.320 -0.006 0.000 0.251 246 K C -1.305 175.221 176.600 -0.124 0.000 0.934 246 K CA -0.706 55.524 56.287 -0.095 0.000 0.802 246 K CB 1.543 34.022 32.500 -0.034 0.000 1.171 246 K HN 0.201 nan 8.250 nan 0.000 0.426 247 L N 3.720 124.795 121.223 -0.247 0.000 2.334 247 L HA 0.631 4.967 4.340 -0.006 0.000 0.273 247 L C -0.237 176.466 176.870 -0.279 0.000 1.013 247 L CA -0.365 54.336 54.840 -0.231 0.000 0.816 247 L CB 1.582 43.472 42.059 -0.281 0.000 1.278 247 L HN 0.759 nan 8.230 nan 0.000 0.431 248 R N 0.379 120.729 120.500 -0.250 0.000 2.710 248 R HA 0.486 4.823 4.340 -0.006 0.000 0.270 248 R C -1.884 174.292 176.300 -0.206 0.000 1.021 248 R CA -0.924 55.043 56.100 -0.222 0.000 0.889 248 R CB 0.805 31.056 30.300 -0.080 0.000 1.243 248 R HN 0.422 nan 8.270 nan 0.000 0.464 249 W N 2.028 123.316 121.300 -0.021 0.000 2.238 249 W HA 0.193 4.851 4.660 -0.004 0.000 0.321 249 W C 0.346 176.882 176.519 0.028 0.000 1.293 249 W CA 0.028 57.375 57.345 0.004 0.000 1.204 249 W CB 0.990 30.455 29.460 0.008 0.000 1.167 249 W HN 0.600 nan 8.180 nan 0.000 0.553 250 E N 2.495 122.904 120.200 0.348 0.000 2.244 250 E HA 0.673 5.020 4.350 -0.006 0.000 0.266 250 E C -1.059 175.781 176.600 0.399 0.000 0.914 250 E CA -1.340 55.235 56.400 0.292 0.000 0.794 250 E CB 2.181 32.008 29.700 0.212 0.000 1.210 250 E HN 0.454 nan 8.360 nan 0.000 0.414 251 R N 1.328 121.997 120.500 0.282 0.000 2.532 251 R HA 0.231 4.567 4.340 -0.006 0.000 0.297 251 R C -0.818 175.481 176.300 -0.001 0.000 0.984 251 R CA -0.447 55.741 56.100 0.146 0.000 0.884 251 R CB 1.765 32.097 30.300 0.053 0.000 1.182 251 R HN 0.864 nan 8.270 nan 0.000 0.442 252 T N 1.408 115.798 114.554 -0.274 0.000 2.932 252 T HA 0.063 4.410 4.350 -0.006 0.000 0.312 252 T C 1.785 176.363 174.700 -0.203 0.000 1.071 252 T CA -0.453 61.400 62.100 -0.412 0.000 1.128 252 T CB 0.578 69.035 68.868 -0.685 0.000 0.984 252 T HN 0.599 nan 8.240 nan 0.000 0.549 253 L N 2.369 123.501 121.223 -0.153 0.000 2.129 253 L HA 0.082 4.418 4.340 -0.006 0.000 0.212 253 L C 2.008 178.810 176.870 -0.114 0.000 1.087 253 L CA 1.308 56.088 54.840 -0.101 0.000 0.757 253 L CB -1.657 40.358 42.059 -0.073 0.000 0.896 253 L HN 1.277 nan 8.230 nan 0.000 0.434 254 G N -0.736 107.965 108.800 -0.164 0.000 2.693 254 G HA2 -0.051 3.906 3.960 -0.006 0.000 0.226 254 G HA3 -0.051 3.906 3.960 -0.006 0.000 0.226 254 G C -0.546 174.292 174.900 -0.104 0.000 1.354 254 G CA -0.338 44.669 45.100 -0.155 0.000 0.873 254 G HN 0.682 nan 8.290 nan 0.000 0.562 255 A N -1.048 121.726 122.820 -0.076 0.000 2.422 255 A HA 0.740 5.057 4.320 -0.006 0.000 0.302 255 A C -0.198 177.372 177.584 -0.022 0.000 1.041 255 A CA -0.429 51.583 52.037 -0.042 0.000 0.708 255 A CB 1.180 20.164 19.000 -0.027 0.000 1.257 255 A HN 1.255 nan 8.150 nan 0.000 0.414 256 I N 3.789 124.347 120.570 -0.019 0.000 2.294 256 I HA 0.119 4.285 4.170 -0.006 0.000 0.295 256 I C 1.364 177.478 176.117 -0.004 0.000 1.098 256 I CA -0.190 61.104 61.300 -0.010 0.000 1.277 256 I CB 1.104 39.096 38.000 -0.013 0.000 1.434 256 I HN 0.612 nan 8.210 nan 0.000 0.498 257 V N 2.883 122.801 119.914 0.006 0.000 2.992 257 V HA 0.115 4.231 4.120 -0.006 0.000 0.250 257 V C 1.253 177.350 176.094 0.005 0.000 1.090 257 V CA 0.146 62.453 62.300 0.011 0.000 1.101 257 V CB -0.501 31.341 31.823 0.031 0.000 0.743 257 V HN 0.737 nan 8.190 nan 0.000 0.468 258 R N 1.496 122.001 120.500 0.008 0.000 2.390 258 R HA 0.367 4.703 4.340 -0.006 0.000 0.291 258 R C -0.408 175.896 176.300 0.006 0.000 1.070 258 R CA -0.148 55.960 56.100 0.014 0.000 1.014 258 R CB 0.534 30.846 30.300 0.019 0.000 1.007 258 R HN 0.617 nan 8.270 nan 0.000 0.466 259 Q N 1.868 121.675 119.800 0.011 0.000 2.306 259 Q HA 0.291 4.628 4.340 -0.006 0.000 0.265 259 Q C -0.507 175.539 176.000 0.077 0.000 1.022 259 Q CA -0.893 54.911 55.803 0.001 0.000 0.853 259 Q CB 1.664 30.337 28.738 -0.110 0.000 1.327 259 Q HN 0.677 nan 8.270 nan 0.000 0.449 260 K N 1.256 121.700 120.400 0.073 0.000 2.511 260 K HA -0.071 4.246 4.320 -0.006 0.000 0.280 260 K C 0.211 176.914 176.600 0.172 0.000 1.008 260 K CA 0.948 57.289 56.287 0.091 0.000 1.050 260 K CB -0.924 31.612 32.500 0.061 0.000 0.889 260 K HN 0.964 nan 8.250 nan 0.000 0.484 261 N N -0.469 118.289 118.700 0.096 0.000 2.900 261 N HA -0.188 4.549 4.740 -0.006 0.000 0.240 261 N C -0.692 174.775 175.510 -0.072 0.000 0.953 261 N CA 1.345 54.407 53.050 0.021 0.000 0.950 261 N CB -1.137 37.341 38.487 -0.015 0.000 1.102 261 N HN 0.891 nan 8.380 nan 0.000 0.593 262 H N -0.135 118.934 119.070 -0.001 0.000 2.495 262 H HA 0.391 4.944 4.556 -0.006 0.000 0.348 262 H C -2.166 173.161 175.328 -0.002 0.000 1.113 262 H CA -1.684 54.363 56.048 -0.001 0.000 1.195 262 H CB 1.023 30.785 29.762 -0.001 0.000 1.521 262 H HN -0.058 nan 8.280 nan 0.000 0.509 263 P HA -0.026 nan 4.420 nan 0.000 0.268 263 P C -0.315 177.023 177.300 0.062 0.000 1.204 263 P CA -0.110 63.021 63.100 0.051 0.000 0.768 263 P CB 0.754 32.471 31.700 0.027 0.000 0.842 264 M N 3.302 122.927 119.600 0.041 0.000 2.188 264 M HA 0.150 4.627 4.480 -0.006 0.000 0.354 264 M C 0.161 176.473 176.300 0.020 0.000 1.342 264 M CA 0.247 55.566 55.300 0.031 0.000 1.117 264 M CB 0.397 33.011 32.600 0.024 0.000 1.670 264 M HN 0.490 nan 8.290 nan 0.000 0.466 265 T N 2.190 116.755 114.554 0.017 0.000 2.912 265 T HA 0.592 4.939 4.350 -0.006 0.000 0.288 265 T C -2.094 172.603 174.700 -0.005 0.000 1.030 265 T CA -1.630 60.474 62.100 0.006 0.000 1.020 265 T CB 1.489 70.362 68.868 0.008 0.000 1.056 265 T HN 0.509 nan 8.240 nan 0.000 0.480 266 P HA -0.023 nan 4.420 nan 0.000 0.222 266 P C 0.869 178.142 177.300 -0.046 0.000 1.147 266 P CA 0.921 63.996 63.100 -0.042 0.000 0.790 266 P CB 0.195 31.860 31.700 -0.059 0.000 0.780 267 E N 0.575 120.757 120.200 -0.029 0.000 2.110 267 E HA -0.107 4.240 4.350 -0.006 0.000 0.193 267 E C 2.249 178.844 176.600 -0.008 0.000 0.988 267 E CA 1.616 58.003 56.400 -0.023 0.000 0.804 267 E CB -1.149 28.544 29.700 -0.012 0.000 0.745 267 E HN 0.243 nan 8.360 nan 0.000 0.458 268 A N 0.316 123.137 122.820 0.002 0.000 1.968 268 A HA -0.082 4.235 4.320 -0.006 0.000 0.217 268 A C 2.411 180.018 177.584 0.038 0.000 1.169 268 A CA 0.949 52.996 52.037 0.016 0.000 0.638 268 A CB -0.497 18.511 19.000 0.013 0.000 0.812 268 A HN 0.139 nan 8.150 nan 0.000 0.446 269 V N 0.695 120.629 119.914 0.034 0.000 2.255 269 V HA -0.302 3.814 4.120 -0.006 0.000 0.247 269 V C 2.578 178.729 176.094 0.096 0.000 1.051 269 V CA 2.417 64.765 62.300 0.079 0.000 1.018 269 V CB -0.667 31.169 31.823 0.021 0.000 0.641 269 V HN 0.687 nan 8.190 nan 0.000 0.445 270 K N 0.410 120.793 120.400 -0.029 0.000 2.032 270 K HA -0.217 4.100 4.320 -0.006 0.000 0.209 270 K C 2.160 178.799 176.600 0.066 0.000 1.048 270 K CA 1.812 58.062 56.287 -0.061 0.000 0.927 270 K CB -0.370 32.064 32.500 -0.110 0.000 0.712 270 K HN 0.421 nan 8.250 nan 0.000 0.441 271 A N 1.371 124.223 122.820 0.053 0.000 1.972 271 A HA -0.124 4.193 4.320 -0.006 0.000 0.219 271 A C 1.518 179.159 177.584 0.094 0.000 1.169 271 A CA 1.495 53.569 52.037 0.061 0.000 0.635 271 A CB -0.311 18.708 19.000 0.032 0.000 0.810 271 A HN 0.438 nan 8.150 nan 0.000 0.446 272 N N -1.536 117.240 118.700 0.128 0.000 2.235 272 N HA -0.002 4.735 4.740 -0.006 0.000 0.209 272 N C 0.971 176.593 175.510 0.187 0.000 1.122 272 N CA -0.225 52.898 53.050 0.122 0.000 0.845 272 N CB -0.022 38.517 38.487 0.087 0.000 1.004 272 N HN 0.769 nan 8.380 nan 0.000 0.499 273 W N 1.996 123.286 121.300 -0.017 0.000 2.358 273 W HA -0.219 4.438 4.660 -0.005 0.000 0.303 273 W C 1.746 178.256 176.519 -0.017 0.000 1.208 273 W CA 0.903 58.238 57.345 -0.015 0.000 1.274 273 W CB 0.342 29.799 29.460 -0.006 0.000 1.138 273 W HN -0.036 nan 8.180 nan 0.000 0.515 274 K N 0.348 120.776 120.400 0.046 0.000 2.057 274 K HA -0.230 4.087 4.320 -0.006 0.000 0.207 274 K C 1.835 178.357 176.600 -0.131 0.000 1.049 274 K CA 1.849 58.098 56.287 -0.062 0.000 0.931 274 K CB -0.804 31.702 32.500 0.009 0.000 0.714 274 K HN 0.307 nan 8.250 nan 0.000 0.440 275 K N 0.469 120.815 120.400 -0.089 0.000 2.026 275 K HA -0.056 4.261 4.320 -0.006 0.000 0.208 275 K C 2.164 178.647 176.600 -0.194 0.000 1.048 275 K CA 1.782 58.003 56.287 -0.110 0.000 0.929 275 K CB -0.311 32.154 32.500 -0.058 0.000 0.713 275 K HN 0.207 nan 8.250 nan 0.000 0.439 276 I N 0.968 121.403 120.570 -0.226 0.000 2.194 276 I HA -0.368 3.798 4.170 -0.006 0.000 0.246 276 I C 1.959 177.772 176.117 -0.505 0.000 1.093 276 I CA 1.143 62.242 61.300 -0.336 0.000 1.355 276 I CB -0.193 37.598 38.000 -0.349 0.000 1.046 276 I HN 0.347 nan 8.210 nan 0.000 0.413 277 C N -0.153 118.799 119.300 -0.581 0.000 2.697 277 C HA 0.110 4.567 4.460 -0.006 0.000 0.267 277 C C 0.952 175.704 174.990 -0.397 0.000 1.278 277 C CA -0.716 57.972 59.018 -0.549 0.000 1.708 277 C CB -1.237 26.163 27.740 -0.566 0.000 1.860 277 C HN 0.335 nan 8.230 nan 0.000 0.589 278 D N 0.200 120.402 120.400 -0.330 0.000 2.339 278 D HA 0.117 4.753 4.640 -0.006 0.000 0.256 278 D C 0.238 176.388 176.300 -0.248 0.000 1.214 278 D CA -0.185 53.706 54.000 -0.182 0.000 0.877 278 D CB 0.251 40.978 40.800 -0.120 0.000 1.111 278 D HN 0.346 nan 8.370 nan 0.000 0.478 279 F N 1.375 121.298 119.950 -0.045 0.000 2.797 279 F HA 0.080 4.604 4.527 -0.005 0.000 0.302 279 F C 1.549 177.341 175.800 -0.013 0.000 1.130 279 F CA -0.161 57.825 58.000 -0.024 0.000 1.387 279 F CB 0.071 39.065 39.000 -0.009 0.000 1.107 279 F HN 0.302 nan 8.300 nan 0.000 0.577 280 E N 1.677 121.940 120.200 0.106 0.000 2.480 280 E HA -0.123 4.224 4.350 -0.006 0.000 0.258 280 E C 0.219 176.845 176.600 0.042 0.000 0.984 280 E CA 0.190 56.630 56.400 0.066 0.000 0.930 280 E CB 0.098 29.818 29.700 0.034 0.000 0.936 280 E HN 0.246 nan 8.360 nan 0.000 0.466 281 N N 0.930 119.661 118.700 0.051 0.000 2.741 281 N HA -0.219 4.517 4.740 -0.006 0.000 0.250 281 N C -0.592 174.944 175.510 0.043 0.000 1.115 281 N CA 0.922 53.996 53.050 0.039 0.000 0.724 281 N CB -1.696 36.802 38.487 0.018 0.000 1.090 281 N HN 0.549 nan 8.380 nan 0.000 0.558 282 A N 0.428 123.298 122.820 0.083 0.000 2.555 282 A HA 0.344 4.660 4.320 -0.006 0.000 0.233 282 A C 1.122 178.758 177.584 0.086 0.000 1.060 282 A CA 0.665 52.762 52.037 0.101 0.000 0.759 282 A CB 0.242 19.414 19.000 0.286 0.000 0.995 282 A HN 0.596 nan 8.150 nan 0.000 0.506 283 S N 0.912 116.651 115.700 0.065 0.000 2.645 283 S HA 0.583 5.050 4.470 -0.006 0.000 0.266 283 S C -0.325 174.327 174.600 0.087 0.000 1.258 283 S CA -0.425 57.810 58.200 0.058 0.000 0.990 283 S CB 0.809 64.028 63.200 0.032 0.000 0.967 283 S HN 0.484 nan 8.310 nan 0.000 0.556 284 K N 2.062 122.506 120.400 0.073 0.000 2.606 284 K HA 0.436 4.753 4.320 -0.006 0.000 0.196 284 K C -2.750 173.896 176.600 0.076 0.000 1.048 284 K CA -1.900 54.438 56.287 0.085 0.000 1.017 284 K CB 1.135 33.675 32.500 0.067 0.000 1.413 284 K HN 0.489 nan 8.250 nan 0.000 0.568 285 P HA 0.059 nan 4.420 nan 0.000 0.271 285 P C -0.201 177.140 177.300 0.068 0.000 1.220 285 P CA -0.217 62.919 63.100 0.060 0.000 0.768 285 P CB 1.364 33.090 31.700 0.044 0.000 0.848 286 Q N 0.667 120.495 119.800 0.047 0.000 2.391 286 Q HA 0.115 4.452 4.340 -0.006 0.000 0.211 286 Q C 0.670 176.693 176.000 0.038 0.000 0.908 286 Q CA 0.735 56.563 55.803 0.043 0.000 0.920 286 Q CB 0.214 28.971 28.738 0.031 0.000 1.056 286 Q HN 0.697 nan 8.270 nan 0.000 0.523 287 S N -1.857 113.861 115.700 0.029 0.000 2.587 287 S HA 0.350 4.816 4.470 -0.006 0.000 0.269 287 S C 0.535 175.140 174.600 0.008 0.000 1.154 287 S CA -0.770 57.443 58.200 0.021 0.000 0.824 287 S CB 0.350 63.561 63.200 0.018 0.000 1.118 287 S HN 0.038 nan 8.310 nan 0.000 0.462 288 I N 1.242 121.814 120.570 0.002 0.000 2.151 288 I HA -0.287 3.880 4.170 -0.006 0.000 0.243 288 I C 2.357 178.470 176.117 -0.008 0.000 1.080 288 I CA 2.002 63.297 61.300 -0.009 0.000 1.339 288 I CB -0.249 37.745 38.000 -0.010 0.000 1.039 288 I HN 0.828 nan 8.210 nan 0.000 0.409 289 Q N 0.550 120.349 119.800 -0.001 0.000 2.133 289 Q HA -0.323 4.014 4.340 -0.006 0.000 0.208 289 Q C 2.039 178.037 176.000 -0.002 0.000 0.991 289 Q CA 2.410 58.213 55.803 -0.000 0.000 0.867 289 Q CB -0.415 28.326 28.738 0.004 0.000 0.911 289 Q HN 0.626 nan 8.270 nan 0.000 0.417 290 E N -0.600 119.600 120.200 0.001 0.000 2.051 290 E HA -0.194 4.153 4.350 -0.006 0.000 0.192 290 E C 1.993 178.590 176.600 -0.006 0.000 0.991 290 E CA 1.274 57.674 56.400 0.001 0.000 0.799 290 E CB -0.125 29.580 29.700 0.008 0.000 0.748 290 E HN 0.292 nan 8.360 nan 0.000 0.449 291 S N -0.822 114.870 115.700 -0.013 0.000 2.345 291 S HA -0.120 4.347 4.470 -0.006 0.000 0.219 291 S C 2.085 176.670 174.600 -0.024 0.000 1.031 291 S CA 1.782 59.968 58.200 -0.024 0.000 0.984 291 S CB -0.526 62.649 63.200 -0.041 0.000 0.874 291 S HN 0.328 nan 8.310 nan 0.000 0.451 292 T N 1.017 115.558 114.554 -0.022 0.000 2.720 292 T HA -0.038 4.308 4.350 -0.006 0.000 0.268 292 T C 1.809 176.500 174.700 -0.014 0.000 1.037 292 T CA 1.501 63.589 62.100 -0.020 0.000 1.144 292 T CB -1.097 67.760 68.868 -0.018 0.000 0.864 292 T HN 0.598 nan 8.240 nan 0.000 0.444 293 G N 1.125 109.919 108.800 -0.010 0.000 2.418 293 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.217 293 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.217 293 G C 1.923 176.818 174.900 -0.008 0.000 1.158 293 G CA 1.441 46.537 45.100 -0.007 0.000 0.771 293 G HN 0.639 nan 8.290 nan 0.000 0.545 294 S N 0.417 116.111 115.700 -0.010 0.000 2.406 294 S HA -0.011 4.455 4.470 -0.006 0.000 0.228 294 S C 2.271 176.863 174.600 -0.014 0.000 1.020 294 S CA 0.819 59.013 58.200 -0.011 0.000 0.965 294 S CB -0.176 63.016 63.200 -0.013 0.000 0.798 294 S HN 0.114 nan 8.310 nan 0.000 0.488 295 I N 2.369 122.929 120.570 -0.017 0.000 2.179 295 I HA -0.066 4.100 4.170 -0.006 0.000 0.242 295 I C 2.469 178.579 176.117 -0.012 0.000 1.088 295 I CA 0.894 62.184 61.300 -0.017 0.000 1.357 295 I CB -1.394 36.593 38.000 -0.020 0.000 1.051 295 I HN 0.313 nan 8.210 nan 0.000 0.409 296 I N 1.182 121.745 120.570 -0.011 0.000 2.264 296 I HA -0.303 3.864 4.170 -0.006 0.000 0.248 296 I C 2.510 178.623 176.117 -0.006 0.000 1.111 296 I CA 1.520 62.815 61.300 -0.008 0.000 1.382 296 I CB -0.388 37.607 38.000 -0.007 0.000 1.060 296 I HN 0.382 nan 8.210 nan 0.000 0.418 297 E N 0.640 120.836 120.200 -0.007 0.000 2.409 297 E HA -0.134 4.212 4.350 -0.006 0.000 0.198 297 E C 2.033 178.629 176.600 -0.006 0.000 1.024 297 E CA 0.911 57.308 56.400 -0.005 0.000 0.861 297 E CB -0.285 29.412 29.700 -0.005 0.000 0.788 297 E HN 0.326 nan 8.360 nan 0.000 0.521 298 V N 1.652 121.561 119.914 -0.007 0.000 2.407 298 V HA -0.254 3.863 4.120 -0.006 0.000 0.248 298 V C 2.397 178.489 176.094 -0.004 0.000 1.055 298 V CA 1.464 63.760 62.300 -0.007 0.000 1.049 298 V CB -0.496 31.322 31.823 -0.009 0.000 0.662 298 V HN 0.304 nan 8.190 nan 0.000 0.455 299 L N 0.814 122.036 121.223 -0.003 0.000 1.990 299 L HA -0.237 4.100 4.340 -0.006 0.000 0.213 299 L C 2.736 179.607 176.870 0.001 0.000 1.072 299 L CA 2.234 57.074 54.840 -0.000 0.000 0.755 299 L CB -0.872 41.186 42.059 -0.001 0.000 0.889 299 L HN 0.558 nan 8.230 nan 0.000 0.432 300 S N -0.660 115.040 115.700 -0.000 0.000 2.402 300 S HA -0.231 4.235 4.470 -0.006 0.000 0.229 300 S C 1.948 176.548 174.600 0.001 0.000 1.021 300 S CA 1.201 59.401 58.200 0.001 0.000 0.974 300 S CB -0.326 62.874 63.200 -0.000 0.000 0.800 300 S HN 0.357 nan 8.310 nan 0.000 0.484 301 K N 1.339 121.738 120.400 -0.001 0.000 2.057 301 K HA 0.008 4.325 4.320 -0.006 0.000 0.207 301 K C 2.030 178.630 176.600 0.000 0.000 1.049 301 K CA 1.552 57.838 56.287 -0.002 0.000 0.931 301 K CB -0.372 32.126 32.500 -0.004 0.000 0.714 301 K HN 0.464 nan 8.250 nan 0.000 0.440 302 I N 1.315 121.886 120.570 0.002 0.000 2.226 302 I HA -0.252 3.915 4.170 -0.006 0.000 0.245 302 I C 1.506 177.628 176.117 0.009 0.000 1.100 302 I CA 1.175 62.478 61.300 0.005 0.000 1.374 302 I CB -0.244 37.761 38.000 0.008 0.000 1.057 302 I HN 0.187 nan 8.210 nan 0.000 0.413 303 D N 0.790 121.195 120.400 0.008 0.000 2.348 303 D HA -0.029 4.608 4.640 -0.006 0.000 0.216 303 D C 1.356 177.660 176.300 0.007 0.000 0.970 303 D CA 0.484 54.489 54.000 0.009 0.000 0.889 303 D CB -0.003 40.801 40.800 0.007 0.000 0.912 303 D HN 0.365 nan 8.370 nan 0.000 0.524 304 S N 0.000 115.703 115.700 0.005 0.000 2.498 304 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 304 S CA 0.000 58.202 58.200 0.004 0.000 1.107 304 S CB 0.000 63.201 63.200 0.002 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517