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 2xdx_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YESLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVEK 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.302 177.300 0.003 0.000 1.155 11 P CA 0.000 63.101 63.100 0.002 0.000 0.800 11 P CB 0.000 31.701 31.700 0.002 0.000 0.726 12 M N 2.806 122.408 119.600 0.002 0.000 2.303 12 M HA 0.134 4.592 4.480 -0.037 0.000 0.350 12 M C 0.236 176.538 176.300 0.003 0.000 1.518 12 M CA 0.686 55.987 55.300 0.003 0.000 1.070 12 M CB 0.415 33.016 32.600 0.002 0.000 1.910 12 M HN 0.161 nan 8.290 nan 0.000 0.458 13 E N 4.167 124.370 120.200 0.004 0.000 2.349 13 E HA 0.224 4.552 4.350 -0.037 0.000 0.262 13 E C -0.945 175.658 176.600 0.005 0.000 1.088 13 E CA -0.152 56.252 56.400 0.005 0.000 0.899 13 E CB 1.035 30.740 29.700 0.007 0.000 1.044 13 E HN 0.686 nan 8.360 nan 0.000 0.420 14 E N 1.000 121.203 120.200 0.006 0.000 2.293 14 E HA 0.326 4.654 4.350 -0.037 0.000 0.270 14 E C -1.252 175.354 176.600 0.009 0.000 0.879 14 E CA -0.349 56.055 56.400 0.006 0.000 0.756 14 E CB 1.391 31.093 29.700 0.003 0.000 1.208 14 E HN 0.354 nan 8.360 nan 0.000 0.428 15 E N 2.176 122.382 120.200 0.010 0.000 2.290 15 E HA 0.130 4.458 4.350 -0.037 0.000 0.274 15 E C -1.333 175.276 176.600 0.016 0.000 0.889 15 E CA -0.581 55.829 56.400 0.017 0.000 0.760 15 E CB 2.308 32.022 29.700 0.023 0.000 1.206 15 E HN 0.444 nan 8.360 nan 0.000 0.419 16 E N 2.768 122.983 120.200 0.024 0.000 2.313 16 E HA 0.344 4.672 4.350 -0.037 0.000 0.276 16 E C -1.152 175.467 176.600 0.032 0.000 1.031 16 E CA -0.447 55.965 56.400 0.020 0.000 0.857 16 E CB 1.021 30.736 29.700 0.025 0.000 1.040 16 E HN 0.147 nan 8.360 nan 0.000 0.408 17 V N 4.169 124.085 119.914 0.004 0.000 2.656 17 V HA 0.283 4.381 4.120 -0.037 0.000 0.307 17 V C -0.855 175.205 176.094 -0.057 0.000 1.051 17 V CA -0.844 61.455 62.300 -0.001 0.000 0.893 17 V CB 1.929 33.740 31.823 -0.020 0.000 0.999 17 V HN 0.755 nan 8.190 nan 0.000 0.426 18 E N 1.822 121.984 120.200 -0.064 0.000 2.171 18 E HA 0.543 4.871 4.350 -0.037 0.000 0.271 18 E C -1.010 175.381 176.600 -0.349 0.000 0.916 18 E CA -0.641 55.604 56.400 -0.258 0.000 0.774 18 E CB 2.010 31.535 29.700 -0.290 0.000 1.128 18 E HN 0.564 nan 8.360 nan 0.000 0.403 19 T N 3.522 117.780 114.554 -0.493 0.000 2.801 19 T HA 0.337 4.664 4.350 -0.037 0.000 0.306 19 T C -0.750 173.557 174.700 -0.655 0.000 1.020 19 T CA -0.456 61.378 62.100 -0.443 0.000 0.948 19 T CB -0.158 68.539 68.868 -0.285 0.000 0.962 19 T HN 0.212 nan 8.240 nan 0.000 0.465 20 F N 1.773 121.280 119.950 -0.737 0.000 2.399 20 F HA 0.654 5.163 4.527 -0.030 0.000 0.328 20 F C 0.813 176.167 175.800 -0.743 0.000 1.084 20 F CA -1.136 56.357 58.000 -0.845 0.000 1.053 20 F CB 0.890 38.999 39.000 -1.486 0.000 1.209 20 F HN 0.486 nan 8.300 nan 0.000 0.502 21 A N 2.483 125.187 122.820 -0.193 0.000 2.301 21 A HA 0.562 4.859 4.320 -0.037 0.000 0.298 21 A C -0.882 176.761 177.584 0.098 0.000 1.185 21 A CA -0.427 51.577 52.037 -0.054 0.000 0.830 21 A CB -0.160 18.849 19.000 0.015 0.000 1.112 21 A HN 0.541 nan 8.150 nan 0.000 0.508 22 F N 1.258 121.342 119.950 0.224 0.000 2.459 22 F HA 0.132 4.634 4.527 -0.041 0.000 0.346 22 F C 1.416 177.317 175.800 0.169 0.000 1.128 22 F CA 0.667 58.859 58.000 0.320 0.000 1.268 22 F CB 0.711 39.846 39.000 0.225 0.000 1.161 22 F HN 0.609 nan 8.300 nan 0.000 0.583 23 Q N 2.398 122.426 119.800 0.380 0.000 2.333 23 Q HA -0.011 4.306 4.340 -0.037 0.000 0.299 23 Q C 1.110 177.204 176.000 0.157 0.000 1.067 23 Q CA 0.396 56.327 55.803 0.213 0.000 0.943 23 Q CB 1.068 29.914 28.738 0.180 0.000 1.233 23 Q HN 0.943 nan 8.270 nan 0.000 0.401 24 A N 5.088 127.971 122.820 0.105 0.000 1.894 24 A HA -0.315 3.983 4.320 -0.037 0.000 0.220 24 A C 1.660 179.266 177.584 0.036 0.000 1.237 24 A CA 2.432 54.508 52.037 0.066 0.000 0.660 24 A CB -0.566 18.463 19.000 0.049 0.000 0.835 24 A HN 0.884 nan 8.150 nan 0.000 0.461 25 E N -0.436 119.783 120.200 0.031 0.000 2.204 25 E HA -0.080 4.247 4.350 -0.037 0.000 0.194 25 E C 1.867 178.437 176.600 -0.051 0.000 0.989 25 E CA 0.923 57.323 56.400 0.001 0.000 0.824 25 E CB -0.167 29.545 29.700 0.021 0.000 0.756 25 E HN 0.648 nan 8.360 nan 0.000 0.477 26 I N 0.465 121.001 120.570 -0.056 0.000 2.286 26 I HA -0.148 4.000 4.170 -0.037 0.000 0.245 26 I C 2.223 178.108 176.117 -0.387 0.000 1.104 26 I CA 1.082 62.239 61.300 -0.238 0.000 1.397 26 I CB -1.249 36.683 38.000 -0.114 0.000 1.072 26 I HN 0.068 nan 8.210 nan 0.000 0.417 27 A N 0.745 123.463 122.820 -0.171 0.000 1.883 27 A HA -0.249 4.049 4.320 -0.037 0.000 0.217 27 A C 2.280 179.772 177.584 -0.153 0.000 1.186 27 A CA 1.598 53.546 52.037 -0.150 0.000 0.624 27 A CB -0.696 18.326 19.000 0.037 0.000 0.822 27 A HN 0.498 nan 8.150 nan 0.000 0.444 28 Q N -1.152 118.588 119.800 -0.100 0.000 2.050 28 Q HA -0.171 4.147 4.340 -0.037 0.000 0.202 28 Q C 2.113 178.044 176.000 -0.115 0.000 0.980 28 Q CA 1.453 57.207 55.803 -0.082 0.000 0.840 28 Q CB -0.390 28.318 28.738 -0.050 0.000 0.898 28 Q HN 0.566 nan 8.270 nan 0.000 0.424 29 L N 0.582 121.713 121.223 -0.153 0.000 2.042 29 L HA -0.186 4.132 4.340 -0.037 0.000 0.210 29 L C 2.099 178.843 176.870 -0.209 0.000 1.076 29 L CA 1.791 56.534 54.840 -0.162 0.000 0.749 29 L CB -0.405 41.553 42.059 -0.168 0.000 0.893 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 M N -1.759 117.627 119.600 -0.357 0.000 2.117 30 M HA -0.208 4.250 4.480 -0.037 0.000 0.262 30 M C 2.382 178.561 176.300 -0.201 0.000 1.065 30 M CA 1.775 56.844 55.300 -0.384 0.000 1.114 30 M CB -0.635 31.582 32.600 -0.638 0.000 1.361 30 M HN 0.258 nan 8.290 nan 0.000 0.408 31 S N 1.006 116.618 115.700 -0.148 0.000 2.354 31 S HA -0.113 4.335 4.470 -0.037 0.000 0.219 31 S C 1.846 176.432 174.600 -0.023 0.000 1.035 31 S CA 1.104 59.264 58.200 -0.067 0.000 1.037 31 S CB -0.476 62.693 63.200 -0.052 0.000 0.956 31 S HN 0.421 nan 8.310 nan 0.000 0.428 32 L N 1.045 122.251 121.223 -0.029 0.000 2.103 32 L HA -0.214 4.104 4.340 -0.037 0.000 0.215 32 L C 2.044 178.985 176.870 0.117 0.000 1.080 32 L CA 1.656 56.507 54.840 0.018 0.000 0.764 32 L CB -0.428 41.613 42.059 -0.030 0.000 0.890 32 L HN 0.413 nan 8.230 nan 0.000 0.435 33 I N -0.787 119.821 120.570 0.064 0.000 2.286 33 I HA -0.307 3.841 4.170 -0.037 0.000 0.245 33 I C 2.326 178.556 176.117 0.189 0.000 1.104 33 I CA 1.187 62.557 61.300 0.117 0.000 1.397 33 I CB -0.034 37.983 38.000 0.027 0.000 1.072 33 I HN 0.214 nan 8.210 nan 0.000 0.417 34 I N 0.656 121.288 120.570 0.103 0.000 2.277 34 I HA -0.193 3.954 4.170 -0.037 0.000 0.243 34 I C 1.055 177.232 176.117 0.099 0.000 1.094 34 I CA 1.105 62.468 61.300 0.104 0.000 1.393 34 I CB -0.215 37.821 38.000 0.061 0.000 1.078 34 I HN 0.228 nan 8.210 nan 0.000 0.417 35 N N 1.199 119.941 118.700 0.070 0.000 2.455 35 N HA 0.138 4.856 4.740 -0.037 0.000 0.258 35 N C -0.611 174.920 175.510 0.035 0.000 1.158 35 N CA 0.314 53.394 53.050 0.049 0.000 0.893 35 N CB 0.528 39.031 38.487 0.026 0.000 1.173 35 N HN 0.232 nan 8.380 nan 0.000 0.503 36 T N 0.321 114.901 114.554 0.042 0.000 2.933 36 T HA 0.265 4.592 4.350 -0.037 0.000 0.305 36 T C -0.914 173.689 174.700 -0.162 0.000 1.092 36 T CA -0.615 61.426 62.100 -0.097 0.000 1.008 36 T CB 1.737 70.501 68.868 -0.174 0.000 1.102 36 T HN 0.083 nan 8.240 nan 0.000 0.469 37 F N 3.499 123.243 119.950 -0.343 0.000 2.420 37 F HA 0.628 5.135 4.527 -0.034 0.000 0.352 37 F C -1.438 174.069 175.800 -0.488 0.000 1.108 37 F CA -0.533 57.309 58.000 -0.263 0.000 1.162 37 F CB 0.341 39.260 39.000 -0.135 0.000 1.118 37 F HN 0.497 nan 8.300 nan 0.000 0.510 38 Y N 3.668 123.482 120.300 -0.811 0.000 2.391 38 Y HA 0.404 4.935 4.550 -0.031 0.000 0.341 38 Y C 0.255 175.650 175.900 -0.842 0.000 0.965 38 Y CA -0.967 56.769 58.100 -0.607 0.000 1.067 38 Y CB 1.773 40.078 38.460 -0.257 0.000 1.199 38 Y HN 0.640 nan 8.280 nan 0.000 0.450 39 S N 0.788 116.254 115.700 -0.390 0.000 2.661 39 S HA 0.205 4.653 4.470 -0.037 0.000 0.265 39 S C 0.244 174.835 174.600 -0.016 0.000 1.225 39 S CA -0.566 57.544 58.200 -0.151 0.000 0.986 39 S CB 0.310 63.541 63.200 0.052 0.000 1.008 39 S HN 0.804 nan 8.310 nan 0.000 0.565 40 N N 0.017 118.745 118.700 0.047 0.000 2.754 40 N HA -0.156 4.562 4.740 -0.037 0.000 0.248 40 N C 0.449 175.976 175.510 0.028 0.000 1.093 40 N CA 0.815 53.895 53.050 0.050 0.000 0.699 40 N CB -1.172 37.334 38.487 0.032 0.000 1.016 40 N HN 0.702 nan 8.380 nan 0.000 0.552 41 K N 0.254 120.698 120.400 0.074 0.000 2.148 41 K HA -0.154 4.143 4.320 -0.037 0.000 0.204 41 K C 1.629 178.294 176.600 0.108 0.000 1.050 41 K CA 1.371 57.711 56.287 0.089 0.000 0.942 41 K CB -0.086 32.495 32.500 0.136 0.000 0.724 41 K HN 0.659 nan 8.250 nan 0.000 0.446 42 E N 1.985 122.250 120.200 0.109 0.000 2.284 42 E HA -0.231 4.097 4.350 -0.037 0.000 0.200 42 E C 1.707 178.062 176.600 -0.409 0.000 1.008 42 E CA 1.472 57.815 56.400 -0.095 0.000 0.829 42 E CB -0.746 29.071 29.700 0.194 0.000 0.744 42 E HN 0.456 nan 8.360 nan 0.000 0.491 43 I N 0.078 120.469 120.570 -0.297 0.000 3.010 43 I HA -0.118 4.030 4.170 -0.037 0.000 0.271 43 I C 2.189 178.107 176.117 -0.331 0.000 1.293 43 I CA 0.708 61.764 61.300 -0.406 0.000 1.452 43 I CB -1.196 36.587 38.000 -0.362 0.000 1.082 43 I HN 0.203 nan 8.210 nan 0.000 0.484 44 F N 0.065 119.874 119.950 -0.235 0.000 2.171 44 F HA -0.099 4.404 4.527 -0.041 0.000 0.300 44 F C 2.060 177.734 175.800 -0.211 0.000 1.090 44 F CA 1.288 59.144 58.000 -0.240 0.000 1.293 44 F CB -0.936 37.890 39.000 -0.289 0.000 1.013 44 F HN 0.123 nan 8.300 nan 0.000 0.486 45 L N 0.736 121.167 121.223 -1.319 0.000 2.027 45 L HA -0.166 4.152 4.340 -0.037 0.000 0.206 45 L C 2.979 179.653 176.870 -0.327 0.000 1.074 45 L CA 1.688 56.065 54.840 -0.772 0.000 0.745 45 L CB -0.568 40.964 42.059 -0.879 0.000 0.898 45 L HN 0.294 nan 8.230 nan 0.000 0.433 46 R N -0.050 120.273 120.500 -0.295 0.000 2.119 46 R HA -0.234 4.084 4.340 -0.037 0.000 0.246 46 R C 1.954 178.189 176.300 -0.109 0.000 1.146 46 R CA 1.913 57.925 56.100 -0.146 0.000 0.962 46 R CB -0.136 30.073 30.300 -0.152 0.000 0.863 46 R HN 0.409 nan 8.270 nan 0.000 0.442 47 E N 0.495 120.618 120.200 -0.128 0.000 2.150 47 E HA -0.146 4.182 4.350 -0.037 0.000 0.193 47 E C 2.136 178.707 176.600 -0.050 0.000 0.985 47 E CA 0.903 57.254 56.400 -0.082 0.000 0.814 47 E CB -0.081 29.565 29.700 -0.089 0.000 0.752 47 E HN 0.458 nan 8.360 nan 0.000 0.466 48 L N 0.268 121.460 121.223 -0.052 0.000 2.068 48 L HA -0.047 4.271 4.340 -0.037 0.000 0.204 48 L C 2.529 179.394 176.870 -0.008 0.000 1.076 48 L CA 0.603 55.436 54.840 -0.012 0.000 0.753 48 L CB -0.310 41.754 42.059 0.010 0.000 0.910 48 L HN 0.063 nan 8.230 nan 0.000 0.439 49 I N -0.589 119.966 120.570 -0.025 0.000 2.264 49 I HA -0.293 3.855 4.170 -0.037 0.000 0.248 49 I C 2.615 178.738 176.117 0.011 0.000 1.111 49 I CA 1.060 62.358 61.300 -0.003 0.000 1.382 49 I CB -0.216 37.776 38.000 -0.012 0.000 1.060 49 I HN 0.185 nan 8.210 nan 0.000 0.418 50 S N 0.885 116.586 115.700 0.000 0.000 2.353 50 S HA -0.184 4.263 4.470 -0.037 0.000 0.222 50 S C 1.765 176.373 174.600 0.012 0.000 1.035 50 S CA 1.532 59.740 58.200 0.013 0.000 1.025 50 S CB -0.451 62.749 63.200 -0.001 0.000 0.902 50 S HN 0.442 nan 8.310 nan 0.000 0.440 51 N N 1.775 120.474 118.700 -0.002 0.000 2.036 51 N HA -0.082 4.636 4.740 -0.037 0.000 0.195 51 N C 1.932 177.433 175.510 -0.016 0.000 1.037 51 N CA 1.639 54.683 53.050 -0.011 0.000 0.855 51 N CB -0.888 37.594 38.487 -0.008 0.000 1.033 51 N HN 0.315 nan 8.380 nan 0.000 0.423 52 S N 0.298 115.991 115.700 -0.013 0.000 2.365 52 S HA -0.166 4.282 4.470 -0.037 0.000 0.225 52 S C 2.143 176.709 174.600 -0.058 0.000 1.039 52 S CA 1.377 59.555 58.200 -0.037 0.000 1.033 52 S CB -0.640 62.549 63.200 -0.020 0.000 0.887 52 S HN 0.367 nan 8.310 nan 0.000 0.447 53 S N 1.381 117.087 115.700 0.011 0.000 2.359 53 S HA -0.215 4.233 4.470 -0.037 0.000 0.223 53 S C 1.569 176.207 174.600 0.064 0.000 1.039 53 S CA 1.738 59.994 58.200 0.092 0.000 1.042 53 S CB -0.752 62.541 63.200 0.156 0.000 0.915 53 S HN 0.420 nan 8.310 nan 0.000 0.439 54 D N 0.913 121.341 120.400 0.046 0.000 2.182 54 D HA -0.037 4.580 4.640 -0.037 0.000 0.201 54 D C 1.995 178.297 176.300 0.002 0.000 0.986 54 D CA 1.263 55.287 54.000 0.039 0.000 0.847 54 D CB -0.463 40.348 40.800 0.018 0.000 0.942 54 D HN 0.477 nan 8.370 nan 0.000 0.467 55 A N -0.211 122.580 122.820 -0.048 0.000 2.016 55 A HA 0.009 4.306 4.320 -0.037 0.000 0.217 55 A C 2.225 179.721 177.584 -0.147 0.000 1.162 55 A CA 0.488 52.477 52.037 -0.079 0.000 0.662 55 A CB -0.387 18.562 19.000 -0.085 0.000 0.812 55 A HN 0.203 nan 8.150 nan 0.000 0.450 56 L N -0.795 120.272 121.223 -0.259 0.000 2.179 56 L HA -0.074 4.244 4.340 -0.037 0.000 0.208 56 L C 1.794 178.493 176.870 -0.284 0.000 1.096 56 L CA 0.823 55.351 54.840 -0.520 0.000 0.779 56 L CB -0.306 40.982 42.059 -1.285 0.000 0.922 56 L HN 0.228 nan 8.230 nan 0.000 0.443 57 D N 0.319 120.703 120.400 -0.027 0.000 2.091 57 D HA -0.133 4.484 4.640 -0.037 0.000 0.199 57 D C 2.133 178.547 176.300 0.191 0.000 0.980 57 D CA 1.057 55.162 54.000 0.175 0.000 0.831 57 D CB 0.003 40.974 40.800 0.284 0.000 0.987 57 D HN 0.144 nan 8.370 nan 0.000 0.460 58 K N 0.277 120.750 120.400 0.122 0.000 2.034 58 K HA -0.189 4.109 4.320 -0.037 0.000 0.214 58 K C 2.085 178.722 176.600 0.062 0.000 1.051 58 K CA 0.873 57.224 56.287 0.106 0.000 0.931 58 K CB -0.316 32.212 32.500 0.047 0.000 0.715 58 K HN 0.038 nan 8.250 nan 0.000 0.446 59 I N 1.589 122.143 120.570 -0.028 0.000 2.069 59 I HA -0.331 3.817 4.170 -0.037 0.000 0.237 59 I C 2.397 178.480 176.117 -0.057 0.000 1.053 59 I CA 1.585 62.841 61.300 -0.072 0.000 1.311 59 I CB -0.389 37.528 38.000 -0.138 0.000 1.030 59 I HN 0.107 nan 8.210 nan 0.000 0.398 60 R N -0.984 119.465 120.500 -0.086 0.000 2.096 60 R HA -0.262 4.055 4.340 -0.037 0.000 0.240 60 R C 2.496 178.698 176.300 -0.163 0.000 1.139 60 R CA 2.253 58.274 56.100 -0.131 0.000 0.952 60 R CB -0.686 29.525 30.300 -0.149 0.000 0.854 60 R HN 0.470 nan 8.270 nan 0.000 0.436 61 Y N 0.705 121.017 120.300 0.019 0.000 2.114 61 Y HA -0.219 4.309 4.550 -0.037 0.000 0.284 61 Y C 2.480 178.383 175.900 0.005 0.000 1.143 61 Y CA 1.980 60.089 58.100 0.015 0.000 1.135 61 Y CB -0.075 38.395 38.460 0.017 0.000 0.980 61 Y HN 0.240 nan 8.280 nan 0.000 0.499 62 E N -0.560 119.729 120.200 0.149 0.000 2.110 62 E HA -0.232 4.096 4.350 -0.037 0.000 0.193 62 E C 2.288 178.912 176.600 0.041 0.000 0.988 62 E CA 1.348 57.796 56.400 0.080 0.000 0.804 62 E CB -0.380 29.349 29.700 0.049 0.000 0.745 62 E HN 0.353 nan 8.360 nan 0.000 0.458 63 S N 1.485 117.192 115.700 0.012 0.000 2.440 63 S HA -0.148 4.299 4.470 -0.037 0.000 0.240 63 S C 1.986 176.585 174.600 -0.002 0.000 1.014 63 S CA 1.159 59.352 58.200 -0.011 0.000 0.980 63 S CB -0.256 62.921 63.200 -0.039 0.000 0.775 63 S HN 0.261 nan 8.310 nan 0.000 0.499 64 L N -0.485 120.747 121.223 0.016 0.000 2.558 64 L HA 0.408 4.726 4.340 -0.037 0.000 0.225 64 L C 1.912 178.801 176.870 0.031 0.000 1.128 64 L CA 0.771 55.624 54.840 0.022 0.000 0.868 64 L CB -1.297 40.781 42.059 0.032 0.000 1.006 64 L HN 0.076 nan 8.230 nan 0.000 0.454 65 T N -1.184 113.391 114.554 0.036 0.000 3.004 65 T HA 0.129 4.457 4.350 -0.037 0.000 0.243 65 T C -0.040 174.671 174.700 0.019 0.000 1.020 65 T CA 0.688 62.807 62.100 0.031 0.000 1.145 65 T CB -0.008 68.883 68.868 0.038 0.000 0.876 65 T HN 0.216 nan 8.240 nan 0.000 0.449 66 D N 1.542 121.951 120.400 0.016 0.000 2.446 66 D HA 0.316 4.933 4.640 -0.037 0.000 0.251 66 D C -2.082 174.218 176.300 -0.001 0.000 1.137 66 D CA -2.151 51.854 54.000 0.007 0.000 0.890 66 D CB 1.711 42.516 40.800 0.008 0.000 1.071 66 D HN 0.042 nan 8.370 nan 0.000 0.528 67 P HA -0.070 nan 4.420 nan 0.000 0.239 67 P C 1.112 178.404 177.300 -0.014 0.000 1.184 67 P CA 0.545 63.639 63.100 -0.010 0.000 0.760 67 P CB 0.188 31.884 31.700 -0.007 0.000 0.884 68 S N -0.684 115.010 115.700 -0.010 0.000 2.561 68 S HA 0.014 4.462 4.470 -0.037 0.000 0.225 68 S C 1.475 176.064 174.600 -0.019 0.000 0.977 68 S CA 0.308 58.501 58.200 -0.012 0.000 0.926 68 S CB -0.714 62.483 63.200 -0.005 0.000 0.769 68 S HN 0.185 nan 8.310 nan 0.000 0.533 69 K N 0.808 121.193 120.400 -0.025 0.000 2.486 69 K HA 0.261 4.559 4.320 -0.037 0.000 0.194 69 K C 1.088 177.653 176.600 -0.057 0.000 1.033 69 K CA 0.312 56.574 56.287 -0.042 0.000 1.004 69 K CB -0.150 32.324 32.500 -0.044 0.000 0.798 69 K HN 0.417 nan 8.250 nan 0.000 0.495 70 L N 0.672 121.868 121.223 -0.046 0.000 2.607 70 L HA 0.013 4.331 4.340 -0.037 0.000 0.228 70 L C 0.848 177.692 176.870 -0.043 0.000 1.123 70 L CA 0.089 54.898 54.840 -0.051 0.000 0.890 70 L CB -0.030 42.003 42.059 -0.043 0.000 1.103 70 L HN 0.054 nan 8.230 nan 0.000 0.468 71 D N 0.683 121.062 120.400 -0.034 0.000 2.133 71 D HA -0.178 4.439 4.640 -0.037 0.000 0.195 71 D C 2.076 178.356 176.300 -0.032 0.000 0.997 71 D CA 1.797 55.781 54.000 -0.027 0.000 0.840 71 D CB -0.031 40.757 40.800 -0.021 0.000 0.947 71 D HN 0.282 nan 8.370 nan 0.000 0.452 72 S N -0.612 115.063 115.700 -0.042 0.000 2.723 72 S HA 0.311 4.758 4.470 -0.037 0.000 0.231 72 S C 0.959 175.526 174.600 -0.055 0.000 0.967 72 S CA 0.260 58.431 58.200 -0.047 0.000 0.958 72 S CB -0.182 62.984 63.200 -0.058 0.000 0.778 72 S HN 0.361 nan 8.310 nan 0.000 0.537 73 G N 0.719 109.487 108.800 -0.054 0.000 2.944 73 G HA2 0.028 3.965 3.960 -0.037 0.000 0.471 73 G HA3 0.028 3.965 3.960 -0.037 0.000 0.471 73 G C -0.131 174.725 174.900 -0.073 0.000 1.388 73 G CA -0.768 44.296 45.100 -0.061 0.000 1.087 73 G HN 0.127 nan 8.290 nan 0.000 0.596 74 K N 0.380 120.749 120.400 -0.052 0.000 2.243 74 K HA 0.052 4.350 4.320 -0.037 0.000 0.201 74 K C 0.878 177.444 176.600 -0.057 0.000 1.051 74 K CA 0.452 56.710 56.287 -0.047 0.000 0.970 74 K CB 0.376 32.863 32.500 -0.022 0.000 0.755 74 K HN 0.658 nan 8.250 nan 0.000 0.465 75 E N 1.598 121.760 120.200 -0.063 0.000 2.376 75 E HA 0.065 4.393 4.350 -0.037 0.000 0.266 75 E C -0.618 175.829 176.600 -0.255 0.000 1.009 75 E CA 0.146 56.501 56.400 -0.074 0.000 0.902 75 E CB 0.605 30.329 29.700 0.040 0.000 0.972 75 E HN 0.106 nan 8.360 nan 0.000 0.439 76 L N 5.907 127.041 121.223 -0.148 0.000 2.337 76 L HA 0.376 4.694 4.340 -0.037 0.000 0.269 76 L C 0.028 176.867 176.870 -0.051 0.000 1.018 76 L CA -0.499 54.221 54.840 -0.201 0.000 0.876 76 L CB 0.001 42.005 42.059 -0.090 0.000 1.236 76 L HN 0.617 nan 8.230 nan 0.000 0.436 77 H N 2.121 121.187 119.070 -0.006 0.000 2.933 77 H HA 0.672 5.206 4.556 -0.037 0.000 0.310 77 H C -1.395 173.946 175.328 0.022 0.000 1.351 77 H CA -1.056 55.026 56.048 0.057 0.000 1.137 77 H CB 2.316 32.127 29.762 0.081 0.000 1.853 77 H HN 0.235 nan 8.280 nan 0.000 0.539 78 I N 1.371 122.136 120.570 0.325 0.000 2.608 78 I HA 0.268 4.416 4.170 -0.037 0.000 0.295 78 I C -0.953 175.288 176.117 0.207 0.000 1.049 78 I CA -0.845 60.583 61.300 0.212 0.000 1.063 78 I CB 2.006 40.080 38.000 0.124 0.000 1.248 78 I HN 0.430 nan 8.210 nan 0.000 0.424 79 N N 6.341 125.162 118.700 0.202 0.000 2.238 79 N HA 0.620 5.338 4.740 -0.037 0.000 0.302 79 N C -1.335 174.290 175.510 0.191 0.000 1.072 79 N CA -0.528 52.670 53.050 0.248 0.000 0.792 79 N CB 2.633 41.279 38.487 0.267 0.000 1.425 79 N HN 0.390 nan 8.380 nan 0.000 0.478 80 L N 2.241 123.585 121.223 0.203 0.000 2.325 80 L HA 0.576 4.894 4.340 -0.037 0.000 0.281 80 L C -0.792 176.195 176.870 0.195 0.000 1.004 80 L CA -0.879 54.049 54.840 0.146 0.000 0.823 80 L CB 1.098 43.208 42.059 0.086 0.000 1.236 80 L HN 0.362 nan 8.230 nan 0.000 0.415 81 I N 5.024 125.682 120.570 0.147 0.000 2.405 81 I HA 0.360 4.508 4.170 -0.037 0.000 0.280 81 I C -2.336 173.832 176.117 0.085 0.000 1.027 81 I CA -1.961 59.417 61.300 0.129 0.000 1.161 81 I CB 1.125 39.171 38.000 0.078 0.000 1.300 81 I HN 0.288 nan 8.210 nan 0.000 0.463 82 P HA 0.259 nan 4.420 nan 0.000 0.297 82 P C -0.891 176.441 177.300 0.053 0.000 1.319 82 P CA -0.458 62.684 63.100 0.070 0.000 0.810 82 P CB 1.224 32.972 31.700 0.081 0.000 0.947 83 N N 3.216 121.936 118.700 0.034 0.000 2.443 83 N HA 0.143 4.860 4.740 -0.037 0.000 0.269 83 N C 0.533 176.059 175.510 0.026 0.000 0.985 83 N CA -0.379 52.687 53.050 0.026 0.000 0.921 83 N CB 1.071 39.566 38.487 0.013 0.000 1.195 83 N HN 0.153 nan 8.380 nan 0.000 0.492 84 K N 2.067 122.484 120.400 0.029 0.000 2.432 84 K HA -0.044 4.254 4.320 -0.037 0.000 0.196 84 K C 0.843 177.459 176.600 0.026 0.000 1.038 84 K CA 0.876 57.180 56.287 0.027 0.000 0.986 84 K CB 0.523 33.038 32.500 0.025 0.000 0.782 84 K HN 0.523 nan 8.250 nan 0.000 0.485 85 Q N 0.587 120.402 119.800 0.025 0.000 2.084 85 Q HA -0.058 4.260 4.340 -0.037 0.000 0.194 85 Q C 1.626 177.645 176.000 0.031 0.000 0.969 85 Q CA 1.148 56.967 55.803 0.026 0.000 0.829 85 Q CB 0.110 28.863 28.738 0.024 0.000 0.904 85 Q HN 0.130 nan 8.270 nan 0.000 0.464 86 D N 0.083 120.500 120.400 0.029 0.000 2.144 86 D HA -0.114 4.503 4.640 -0.037 0.000 0.199 86 D C 0.055 176.378 176.300 0.039 0.000 0.984 86 D CA 0.842 54.863 54.000 0.036 0.000 0.834 86 D CB 0.106 40.911 40.800 0.009 0.000 0.955 86 D HN 0.116 nan 8.370 nan 0.000 0.465 87 R N 0.041 120.556 120.500 0.024 0.000 3.305 87 R HA -0.136 4.182 4.340 -0.037 0.000 0.268 87 R C -0.944 175.354 176.300 -0.004 0.000 1.087 87 R CA 0.741 56.857 56.100 0.027 0.000 0.725 87 R CB -2.041 28.286 30.300 0.045 0.000 1.233 87 R HN 0.302 nan 8.270 nan 0.000 0.416 88 T N -1.871 112.658 114.554 -0.040 0.000 2.887 88 T HA 0.656 4.984 4.350 -0.037 0.000 0.288 88 T C -0.560 174.113 174.700 -0.046 0.000 1.021 88 T CA -1.085 60.945 62.100 -0.116 0.000 1.000 88 T CB 2.248 70.977 68.868 -0.232 0.000 1.034 88 T HN 0.117 nan 8.240 nan 0.000 0.467 89 L N 2.188 123.383 121.223 -0.046 0.000 2.343 89 L HA 0.631 4.948 4.340 -0.037 0.000 0.278 89 L C -0.533 176.339 176.870 0.003 0.000 0.996 89 L CA -0.120 54.734 54.840 0.023 0.000 0.831 89 L CB 1.623 43.730 42.059 0.081 0.000 1.232 89 L HN 0.944 nan 8.230 nan 0.000 0.413 90 T N 6.296 120.866 114.554 0.026 0.000 2.771 90 T HA 0.623 4.951 4.350 -0.037 0.000 0.281 90 T C -0.440 174.295 174.700 0.059 0.000 0.982 90 T CA -0.070 62.045 62.100 0.026 0.000 0.978 90 T CB 0.767 69.644 68.868 0.015 0.000 0.930 90 T HN 0.296 nan 8.240 nan 0.000 0.447 91 I N 3.927 124.532 120.570 0.059 0.000 2.355 91 I HA 0.412 4.559 4.170 -0.037 0.000 0.288 91 I C -0.277 175.877 176.117 0.061 0.000 0.999 91 I CA -0.625 60.715 61.300 0.067 0.000 1.163 91 I CB 1.395 39.433 38.000 0.064 0.000 1.316 91 I HN 0.308 nan 8.210 nan 0.000 0.454 92 V N 5.504 125.461 119.914 0.072 0.000 2.555 92 V HA 0.695 4.792 4.120 -0.037 0.000 0.302 92 V C -0.814 175.324 176.094 0.074 0.000 1.038 92 V CA -0.570 61.770 62.300 0.066 0.000 0.887 92 V CB 2.032 33.897 31.823 0.069 0.000 0.991 92 V HN 0.873 nan 8.190 nan 0.000 0.434 93 D N 0.778 121.197 120.400 0.032 0.000 2.645 93 D HA 0.404 5.021 4.640 -0.037 0.000 0.228 93 D C 0.136 176.395 176.300 -0.068 0.000 1.148 93 D CA -0.417 53.580 54.000 -0.005 0.000 0.860 93 D CB 1.889 42.664 40.800 -0.041 0.000 1.548 93 D HN 0.504 nan 8.370 nan 0.000 0.460 94 T N -1.114 113.342 114.554 -0.163 0.000 3.284 94 T HA 0.485 4.813 4.350 -0.037 0.000 0.249 94 T C 0.965 175.532 174.700 -0.223 0.000 0.944 94 T CA -0.385 61.585 62.100 -0.217 0.000 0.919 94 T CB -0.577 68.080 68.868 -0.350 0.000 1.089 94 T HN 0.542 nan 8.240 nan 0.000 0.576 95 G N 0.729 109.416 108.800 -0.189 0.000 2.525 95 G HA2 0.396 4.334 3.960 -0.037 0.000 0.276 95 G HA3 0.396 4.334 3.960 -0.037 0.000 0.276 95 G C 0.830 175.632 174.900 -0.164 0.000 1.388 95 G CA -0.693 44.291 45.100 -0.193 0.000 1.050 95 G HN 0.436 nan 8.290 nan 0.000 0.520 96 I N -0.289 120.193 120.570 -0.146 0.000 2.546 96 I HA 0.162 4.310 4.170 -0.037 0.000 0.255 96 I C 1.423 177.430 176.117 -0.185 0.000 1.163 96 I CA 1.488 62.677 61.300 -0.185 0.000 1.457 96 I CB -0.469 37.453 38.000 -0.130 0.000 1.092 96 I HN 0.929 nan 8.210 nan 0.000 0.434 97 G N 0.938 109.704 108.800 -0.057 0.000 2.796 97 G HA2 -0.239 3.699 3.960 -0.037 0.000 0.571 97 G HA3 -0.239 3.699 3.960 -0.037 0.000 0.571 97 G C -0.537 174.478 174.900 0.190 0.000 1.370 97 G CA -0.199 44.921 45.100 0.033 0.000 0.856 97 G HN 0.256 nan 8.290 nan 0.000 0.538 98 M N 0.549 120.248 119.600 0.166 0.000 2.535 98 M HA 0.598 5.056 4.480 -0.037 0.000 0.314 98 M C 0.771 177.141 176.300 0.118 0.000 1.153 98 M CA -0.402 54.968 55.300 0.118 0.000 0.924 98 M CB 2.305 34.890 32.600 -0.026 0.000 1.710 98 M HN 1.075 nan 8.290 nan 0.000 0.451 99 T N -2.007 112.504 114.554 -0.072 0.000 2.770 99 T HA 0.300 4.628 4.350 -0.037 0.000 0.281 99 T C 0.930 175.588 174.700 -0.070 0.000 0.981 99 T CA -0.546 61.521 62.100 -0.054 0.000 0.955 99 T CB 1.289 70.013 68.868 -0.240 0.000 1.060 99 T HN 0.867 nan 8.240 nan 0.000 0.531 100 K N 0.209 120.522 120.400 -0.146 0.000 2.009 100 K HA -0.109 4.188 4.320 -0.037 0.000 0.210 100 K C 2.485 178.922 176.600 -0.272 0.000 1.049 100 K CA 1.474 57.480 56.287 -0.468 0.000 0.929 100 K CB -0.979 31.194 32.500 -0.545 0.000 0.714 100 K HN 0.713 nan 8.250 nan 0.000 0.440 101 A N 1.230 123.944 122.820 -0.178 0.000 1.972 101 A HA -0.193 4.104 4.320 -0.037 0.000 0.219 101 A C 1.676 179.174 177.584 -0.144 0.000 1.169 101 A CA 2.001 53.955 52.037 -0.139 0.000 0.635 101 A CB -0.536 18.404 19.000 -0.099 0.000 0.810 101 A HN 0.417 nan 8.150 nan 0.000 0.446 102 D N -0.211 120.098 120.400 -0.151 0.000 2.097 102 D HA -0.120 4.497 4.640 -0.037 0.000 0.197 102 D C 1.957 178.147 176.300 -0.182 0.000 0.984 102 D CA 0.858 54.772 54.000 -0.143 0.000 0.826 102 D CB -0.420 40.306 40.800 -0.123 0.000 0.973 102 D HN 0.387 nan 8.370 nan 0.000 0.460 103 L N 0.550 121.653 121.223 -0.200 0.000 1.990 103 L HA -0.203 4.114 4.340 -0.037 0.000 0.213 103 L C 2.328 179.014 176.870 -0.308 0.000 1.072 103 L CA 1.281 55.960 54.840 -0.267 0.000 0.755 103 L CB -0.211 41.722 42.059 -0.210 0.000 0.889 103 L HN 0.028 nan 8.230 nan 0.000 0.432 104 I N -0.165 120.259 120.570 -0.245 0.000 2.439 104 I HA -0.253 3.895 4.170 -0.037 0.000 0.251 104 I C 1.989 177.995 176.117 -0.186 0.000 1.139 104 I CA 0.741 61.896 61.300 -0.241 0.000 1.438 104 I CB -0.278 37.551 38.000 -0.285 0.000 1.085 104 I HN 0.355 nan 8.210 nan 0.000 0.427 105 N N 0.753 119.357 118.700 -0.159 0.000 2.207 105 N HA -0.112 4.606 4.740 -0.037 0.000 0.182 105 N C 1.597 177.025 175.510 -0.136 0.000 1.020 105 N CA 1.047 54.031 53.050 -0.109 0.000 0.858 105 N CB -0.489 37.944 38.487 -0.090 0.000 0.991 105 N HN 0.206 nan 8.380 nan 0.000 0.427 106 N N 0.398 118.972 118.700 -0.211 0.000 2.188 106 N HA 0.005 4.722 4.740 -0.037 0.000 0.184 106 N C 0.352 175.627 175.510 -0.390 0.000 1.018 106 N CA 0.641 53.523 53.050 -0.279 0.000 0.858 106 N CB -0.021 38.260 38.487 -0.343 0.000 0.989 106 N HN 0.235 nan 8.380 nan 0.000 0.426 107 L N -0.737 120.198 121.223 -0.480 0.000 3.096 107 L HA 0.421 4.738 4.340 -0.037 0.000 0.247 107 L C 1.019 177.700 176.870 -0.314 0.000 1.321 107 L CA -0.205 54.270 54.840 -0.609 0.000 1.044 107 L CB 0.363 41.645 42.059 -1.295 0.000 1.434 107 L HN 0.225 nan 8.230 nan 0.000 0.533 108 G N -1.027 107.803 108.800 0.050 0.000 3.033 108 G HA2 -0.260 3.678 3.960 -0.037 0.000 0.196 108 G HA3 -0.260 3.678 3.960 -0.037 0.000 0.196 108 G C 0.893 176.020 174.900 0.379 0.000 1.078 108 G CA 0.264 45.576 45.100 0.354 0.000 0.805 108 G HN 0.205 nan 8.290 nan 0.000 0.472 109 T N 1.401 116.086 114.554 0.218 0.000 2.809 109 T HA 0.246 4.574 4.350 -0.037 0.000 0.260 109 T C 0.991 175.774 174.700 0.138 0.000 1.039 109 T CA 1.160 63.377 62.100 0.196 0.000 1.141 109 T CB 0.115 69.038 68.868 0.091 0.000 0.869 109 T HN 0.219 nan 8.240 nan 0.000 0.437 110 I N 1.889 122.511 120.570 0.087 0.000 2.428 110 I HA 0.417 4.565 4.170 -0.037 0.000 0.289 110 I C 0.694 176.863 176.117 0.086 0.000 1.019 110 I CA -1.289 60.051 61.300 0.067 0.000 1.351 110 I CB 0.243 38.260 38.000 0.027 0.000 1.412 110 I HN 0.135 nan 8.210 nan 0.000 0.513 111 A N 6.822 129.688 122.820 0.078 0.000 2.547 111 A HA 0.233 4.531 4.320 -0.037 0.000 0.233 111 A C 0.194 177.821 177.584 0.072 0.000 1.067 111 A CA 0.028 52.111 52.037 0.078 0.000 0.763 111 A CB 0.038 19.076 19.000 0.063 0.000 1.007 111 A HN 0.547 nan 8.150 nan 0.000 0.506 112 K N 1.627 122.077 120.400 0.084 0.000 2.358 112 K HA 0.239 4.537 4.320 -0.037 0.000 0.260 112 K C 1.143 177.794 176.600 0.084 0.000 0.956 112 K CA 0.218 56.555 56.287 0.084 0.000 0.834 112 K CB 1.621 34.187 32.500 0.111 0.000 1.102 112 K HN 0.843 nan 8.250 nan 0.000 0.431 113 S N 0.912 116.652 115.700 0.067 0.000 2.493 113 S HA -0.110 4.337 4.470 -0.037 0.000 0.243 113 S C 1.352 176.014 174.600 0.102 0.000 0.991 113 S CA 1.299 59.540 58.200 0.068 0.000 0.957 113 S CB -0.065 63.160 63.200 0.042 0.000 0.756 113 S HN 0.702 nan 8.310 nan 0.000 0.521 114 G N -0.013 108.869 108.800 0.137 0.000 3.126 114 G HA2 0.197 4.134 3.960 -0.037 0.000 0.224 114 G HA3 0.197 4.134 3.960 -0.037 0.000 0.224 114 G C 1.030 176.113 174.900 0.304 0.000 1.142 114 G CA 0.435 45.683 45.100 0.247 0.000 0.759 114 G HN 0.498 nan 8.290 nan 0.000 0.550 115 T N 1.551 116.222 114.554 0.196 0.000 2.569 115 T HA -0.124 4.204 4.350 -0.037 0.000 0.263 115 T C 2.326 177.103 174.700 0.128 0.000 1.074 115 T CA 1.378 63.574 62.100 0.160 0.000 1.176 115 T CB -0.157 68.771 68.868 0.099 0.000 0.863 115 T HN 0.268 nan 8.240 nan 0.000 0.410 116 K N 1.444 121.902 120.400 0.097 0.000 2.044 116 K HA -0.102 4.196 4.320 -0.037 0.000 0.210 116 K C 2.700 179.343 176.600 0.071 0.000 1.049 116 K CA 1.426 57.750 56.287 0.063 0.000 0.927 116 K CB -0.478 32.057 32.500 0.059 0.000 0.713 116 K HN 0.318 nan 8.250 nan 0.000 0.443 117 A N 1.258 124.168 122.820 0.151 0.000 1.908 117 A HA -0.189 4.108 4.320 -0.037 0.000 0.218 117 A C 2.023 179.664 177.584 0.095 0.000 1.181 117 A CA 1.333 53.498 52.037 0.213 0.000 0.627 117 A CB -0.657 18.574 19.000 0.384 0.000 0.818 117 A HN 0.342 nan 8.150 nan 0.000 0.445 118 F N 0.074 119.903 119.950 -0.201 0.000 2.186 118 F HA -0.057 4.462 4.527 -0.014 0.000 0.299 118 F C 2.272 177.836 175.800 -0.394 0.000 1.090 118 F CA 1.487 59.050 58.000 -0.729 0.000 1.307 118 F CB -0.379 38.220 39.000 -0.667 0.000 1.019 118 F HN 0.138 nan 8.300 nan 0.000 0.489 119 M N -0.316 119.101 119.600 -0.304 0.000 2.117 119 M HA -0.204 4.254 4.480 -0.037 0.000 0.262 119 M C 2.166 178.314 176.300 -0.253 0.000 1.065 119 M CA 1.714 56.828 55.300 -0.309 0.000 1.114 119 M CB -0.575 31.942 32.600 -0.138 0.000 1.361 119 M HN 0.145 nan 8.290 nan 0.000 0.408 120 E N 0.329 120.437 120.200 -0.153 0.000 2.051 120 E HA -0.183 4.144 4.350 -0.037 0.000 0.192 120 E C 2.083 178.602 176.600 -0.134 0.000 0.991 120 E CA 1.315 57.658 56.400 -0.096 0.000 0.799 120 E CB -0.105 29.581 29.700 -0.024 0.000 0.748 120 E HN 0.493 nan 8.360 nan 0.000 0.449 121 A N 1.415 124.119 122.820 -0.192 0.000 1.892 121 A HA -0.207 4.090 4.320 -0.037 0.000 0.218 121 A C 2.217 179.645 177.584 -0.260 0.000 1.188 121 A CA 1.223 53.142 52.037 -0.195 0.000 0.631 121 A CB -0.799 18.068 19.000 -0.221 0.000 0.822 121 A HN 0.181 nan 8.150 nan 0.000 0.447 122 L N -1.384 119.554 121.223 -0.475 0.000 2.042 122 L HA -0.265 4.052 4.340 -0.037 0.000 0.210 122 L C 2.905 179.687 176.870 -0.146 0.000 1.076 122 L CA 1.755 56.382 54.840 -0.355 0.000 0.749 122 L CB -0.466 41.288 42.059 -0.509 0.000 0.893 122 L HN 0.423 nan 8.230 nan 0.000 0.432 123 Q N -0.439 119.278 119.800 -0.138 0.000 2.170 123 Q HA -0.132 4.185 4.340 -0.037 0.000 0.203 123 Q C 2.067 178.036 176.000 -0.051 0.000 0.976 123 Q CA 1.652 57.409 55.803 -0.076 0.000 0.858 123 Q CB -0.267 28.430 28.738 -0.067 0.000 0.907 123 Q HN 0.502 nan 8.270 nan 0.000 0.433 124 A N -0.839 121.949 122.820 -0.055 0.000 2.235 124 A HA 0.334 4.632 4.320 -0.037 0.000 0.208 124 A C 1.322 178.898 177.584 -0.012 0.000 1.172 124 A CA 0.804 52.826 52.037 -0.025 0.000 0.786 124 A CB -0.563 18.429 19.000 -0.014 0.000 0.804 124 A HN 0.437 nan 8.150 nan 0.000 0.479 125 G N -2.014 106.774 108.800 -0.020 0.000 2.132 125 G HA2 0.130 4.067 3.960 -0.037 0.000 0.228 125 G HA3 0.130 4.067 3.960 -0.037 0.000 0.228 125 G C 0.396 175.311 174.900 0.024 0.000 1.000 125 G CA 0.245 45.350 45.100 0.008 0.000 0.693 125 G HN 1.534 nan 8.290 nan 0.000 0.515 126 A N -0.432 122.386 122.820 -0.004 0.000 2.406 126 A HA 0.539 4.836 4.320 -0.037 0.000 0.243 126 A C 0.506 178.127 177.584 0.062 0.000 1.082 126 A CA 0.775 52.830 52.037 0.030 0.000 0.786 126 A CB 0.280 19.286 19.000 0.010 0.000 1.029 126 A HN 0.649 nan 8.150 nan 0.000 0.495 127 D N -0.261 120.198 120.400 0.097 0.000 2.339 127 D HA 0.195 4.812 4.640 -0.037 0.000 0.245 127 D C 1.051 177.411 176.300 0.100 0.000 1.115 127 D CA -0.311 53.752 54.000 0.105 0.000 0.917 127 D CB 0.490 41.343 40.800 0.088 0.000 1.192 127 D HN 0.283 nan 8.370 nan 0.000 0.428 128 I N 2.362 122.949 120.570 0.029 0.000 2.454 128 I HA -0.176 3.971 4.170 -0.037 0.000 0.254 128 I C 2.054 178.200 176.117 0.048 0.000 1.156 128 I CA 1.207 62.473 61.300 -0.057 0.000 1.433 128 I CB -0.674 37.118 38.000 -0.348 0.000 1.082 128 I HN 0.477 nan 8.210 nan 0.000 0.432 129 S N -0.103 115.607 115.700 0.018 0.000 2.402 129 S HA -0.227 4.221 4.470 -0.037 0.000 0.233 129 S C 2.038 176.650 174.600 0.020 0.000 1.030 129 S CA 1.383 59.572 58.200 -0.018 0.000 1.003 129 S CB -0.225 62.959 63.200 -0.027 0.000 0.813 129 S HN 0.394 nan 8.310 nan 0.000 0.477 130 M N 0.874 120.550 119.600 0.127 0.000 2.435 130 M HA -0.021 4.437 4.480 -0.037 0.000 0.262 130 M C 1.933 178.243 176.300 0.017 0.000 1.065 130 M CA 0.676 56.101 55.300 0.208 0.000 1.076 130 M CB -1.493 31.375 32.600 0.446 0.000 1.403 130 M HN 0.457 nan 8.290 nan 0.000 0.454 131 I N 0.429 120.799 120.570 -0.334 0.000 2.147 131 I HA -0.330 3.818 4.170 -0.037 0.000 0.245 131 I C 2.224 178.134 176.117 -0.345 0.000 1.059 131 I CA 1.958 62.781 61.300 -0.795 0.000 1.320 131 I CB -0.447 37.269 38.000 -0.473 0.000 1.021 131 I HN 0.362 nan 8.210 nan 0.000 0.415 132 G N -0.894 107.810 108.800 -0.160 0.000 2.442 132 G HA2 -0.290 3.647 3.960 -0.037 0.000 0.219 132 G HA3 -0.290 3.647 3.960 -0.037 0.000 0.219 132 G C 1.485 176.336 174.900 -0.082 0.000 1.141 132 G CA 0.683 45.724 45.100 -0.098 0.000 0.763 132 G HN 0.519 nan 8.290 nan 0.000 0.554 133 Q N -0.867 118.892 119.800 -0.069 0.000 2.291 133 Q HA 0.013 4.330 4.340 -0.037 0.000 0.205 133 Q C 1.458 177.240 176.000 -0.364 0.000 0.970 133 Q CA 0.620 56.309 55.803 -0.190 0.000 0.876 133 Q CB -0.093 28.513 28.738 -0.220 0.000 0.935 133 Q HN 0.609 nan 8.270 nan 0.000 0.455 134 F N -0.948 118.876 119.950 -0.209 0.000 2.765 134 F HA 0.249 4.761 4.527 -0.026 0.000 0.302 134 F C 1.422 177.151 175.800 -0.118 0.000 1.111 134 F CA 0.397 58.299 58.000 -0.162 0.000 1.359 134 F CB 0.433 39.279 39.000 -0.258 0.000 1.097 134 F HN 0.034 nan 8.300 nan 0.000 0.577 135 G N 0.991 109.785 108.800 -0.010 0.000 2.225 135 G HA2 -0.257 3.681 3.960 -0.037 0.000 0.267 135 G HA3 -0.257 3.681 3.960 -0.037 0.000 0.267 135 G C 0.418 175.330 174.900 0.020 0.000 1.024 135 G CA 0.613 45.706 45.100 -0.010 0.000 0.784 135 G HN 0.674 nan 8.290 nan 0.000 0.507 136 V N -3.389 116.537 119.914 0.020 0.000 2.841 136 V HA 0.713 4.811 4.120 -0.037 0.000 0.363 136 V C 1.669 177.796 176.094 0.054 0.000 1.330 136 V CA 0.737 63.101 62.300 0.106 0.000 1.207 136 V CB 0.043 32.006 31.823 0.234 0.000 1.318 136 V HN 0.713 nan 8.190 nan 0.000 0.603 137 G N 0.913 109.694 108.800 -0.032 0.000 2.418 137 G HA2 -0.271 3.666 3.960 -0.037 0.000 0.217 137 G HA3 -0.271 3.666 3.960 -0.037 0.000 0.217 137 G C 1.118 175.986 174.900 -0.054 0.000 1.158 137 G CA 1.311 46.375 45.100 -0.059 0.000 0.771 137 G HN 0.628 nan 8.290 nan 0.000 0.545 138 F N 0.936 120.743 119.950 -0.237 0.000 2.147 138 F HA -0.225 4.275 4.527 -0.046 0.000 0.301 138 F C 2.214 177.867 175.800 -0.246 0.000 1.084 138 F CA 1.410 59.223 58.000 -0.312 0.000 1.268 138 F CB -0.188 38.493 39.000 -0.533 0.000 1.009 138 F HN 0.219 nan 8.300 nan 0.000 0.486 139 Y N 0.552 120.908 120.300 0.094 0.000 2.639 139 Y HA -0.110 4.414 4.550 -0.043 0.000 0.297 139 Y C 2.731 178.632 175.900 0.001 0.000 1.151 139 Y CA 0.785 58.935 58.100 0.082 0.000 1.335 139 Y CB -1.396 37.124 38.460 0.100 0.000 0.994 139 Y HN 0.223 nan 8.280 nan 0.000 0.548 140 S N -0.640 115.068 115.700 0.012 0.000 2.474 140 S HA -0.141 4.307 4.470 -0.037 0.000 0.235 140 S C 2.309 176.870 174.600 -0.065 0.000 0.997 140 S CA 0.523 58.719 58.200 -0.007 0.000 0.949 140 S CB -0.610 62.575 63.200 -0.026 0.000 0.766 140 S HN 0.387 nan 8.310 nan 0.000 0.517 141 A N 1.003 123.678 122.820 -0.242 0.000 1.997 141 A HA -0.108 4.189 4.320 -0.037 0.000 0.221 141 A C 1.636 178.955 177.584 -0.442 0.000 1.172 141 A CA 1.388 53.149 52.037 -0.460 0.000 0.645 141 A CB -1.101 17.396 19.000 -0.839 0.000 0.813 141 A HN 0.673 nan 8.150 nan 0.000 0.454 142 Y N -0.504 119.690 120.300 -0.176 0.000 2.470 142 Y HA 0.272 4.797 4.550 -0.041 0.000 0.302 142 Y C 1.548 177.410 175.900 -0.063 0.000 1.194 142 Y CA 0.037 58.091 58.100 -0.077 0.000 1.271 142 Y CB -0.135 38.334 38.460 0.016 0.000 1.092 142 Y HN 0.205 nan 8.280 nan 0.000 0.513 143 L N -1.140 120.079 121.223 -0.006 0.000 2.307 143 L HA -0.048 4.270 4.340 -0.037 0.000 0.211 143 L C 1.926 178.769 176.870 -0.045 0.000 1.099 143 L CA 0.681 55.525 54.840 0.008 0.000 0.816 143 L CB 0.003 42.056 42.059 -0.010 0.000 0.952 143 L HN 0.268 nan 8.230 nan 0.000 0.455 144 V N -4.600 115.184 119.914 -0.216 0.000 3.484 144 V HA 0.473 4.570 4.120 -0.037 0.000 0.252 144 V C 0.839 176.805 176.094 -0.212 0.000 1.282 144 V CA 0.054 62.197 62.300 -0.262 0.000 1.104 144 V CB 0.058 31.494 31.823 -0.644 0.000 0.868 144 V HN 0.065 nan 8.190 nan 0.000 0.457 145 A N 1.546 124.205 122.820 -0.267 0.000 2.306 145 A HA 0.641 4.939 4.320 -0.037 0.000 0.314 145 A C 1.037 178.594 177.584 -0.046 0.000 1.164 145 A CA 0.153 52.080 52.037 -0.184 0.000 0.822 145 A CB 0.918 19.733 19.000 -0.308 0.000 1.130 145 A HN 0.589 nan 8.150 nan 0.000 0.496 146 E N 1.400 121.620 120.200 0.034 0.000 2.122 146 E HA 0.027 4.355 4.350 -0.037 0.000 0.190 146 E C 0.540 177.227 176.600 0.146 0.000 0.977 146 E CA 0.735 57.196 56.400 0.102 0.000 0.820 146 E CB 0.098 29.847 29.700 0.081 0.000 0.770 146 E HN 0.512 nan 8.360 nan 0.000 0.462 147 K N 0.555 121.012 120.400 0.094 0.000 2.469 147 K HA 0.468 4.766 4.320 -0.037 0.000 0.254 147 K C -1.865 174.809 176.600 0.124 0.000 0.939 147 K CA -0.746 55.611 56.287 0.117 0.000 0.812 147 K CB 2.733 35.212 32.500 -0.034 0.000 1.301 147 K HN -0.049 nan 8.250 nan 0.000 0.433 148 V N 2.182 122.207 119.914 0.184 0.000 2.577 148 V HA 0.386 4.483 4.120 -0.037 0.000 0.303 148 V C -0.984 175.394 176.094 0.473 0.000 1.042 148 V CA -0.777 61.666 62.300 0.239 0.000 0.872 148 V CB 1.984 33.782 31.823 -0.041 0.000 0.998 148 V HN 0.869 nan 8.190 nan 0.000 0.423 149 T N 4.158 118.967 114.554 0.425 0.000 2.770 149 T HA 0.586 4.914 4.350 -0.037 0.000 0.283 149 T C -0.371 174.564 174.700 0.391 0.000 0.988 149 T CA -0.409 61.947 62.100 0.427 0.000 0.957 149 T CB 1.534 70.614 68.868 0.354 0.000 0.930 149 T HN 0.361 nan 8.240 nan 0.000 0.443 150 V N 5.274 125.473 119.914 0.474 0.000 2.370 150 V HA 0.464 4.562 4.120 -0.037 0.000 0.283 150 V C -0.298 175.937 176.094 0.235 0.000 1.023 150 V CA -0.957 61.504 62.300 0.268 0.000 0.857 150 V CB 1.204 33.064 31.823 0.062 0.000 0.985 150 V HN 0.716 nan 8.190 nan 0.000 0.443 151 I N 3.761 124.426 120.570 0.158 0.000 2.412 151 I HA 0.628 4.776 4.170 -0.037 0.000 0.296 151 I C 0.181 176.356 176.117 0.097 0.000 0.987 151 I CA -0.007 61.374 61.300 0.136 0.000 1.180 151 I CB 1.550 39.612 38.000 0.104 0.000 1.340 151 I HN 0.666 nan 8.210 nan 0.000 0.455 152 T N 5.090 119.709 114.554 0.108 0.000 2.923 152 T HA 0.587 4.914 4.350 -0.037 0.000 0.311 152 T C -1.226 173.527 174.700 0.088 0.000 1.183 152 T CA -0.644 61.506 62.100 0.084 0.000 1.020 152 T CB 1.719 70.626 68.868 0.065 0.000 1.165 152 T HN 0.619 nan 8.240 nan 0.000 0.482 153 K N 2.428 122.863 120.400 0.059 0.000 2.601 153 K HA 0.507 4.805 4.320 -0.037 0.000 0.249 153 K C -1.835 174.799 176.600 0.057 0.000 0.966 153 K CA -0.615 55.701 56.287 0.048 0.000 0.827 153 K CB 1.010 33.510 32.500 -0.000 0.000 1.178 153 K HN 0.746 nan 8.250 nan 0.000 0.437 154 H N 3.125 122.205 119.070 0.017 0.000 2.457 154 H HA 0.397 4.928 4.556 -0.040 0.000 0.335 154 H C 0.705 176.036 175.328 0.004 0.000 1.115 154 H CA -0.376 55.679 56.048 0.012 0.000 1.219 154 H CB 1.234 31.016 29.762 0.033 0.000 1.471 154 H HN 0.694 nan 8.280 nan 0.000 0.491 155 N N 2.700 121.318 118.700 -0.136 0.000 2.069 155 N HA -0.199 4.519 4.740 -0.037 0.000 0.196 155 N C 0.636 176.221 175.510 0.125 0.000 1.024 155 N CA 1.742 54.780 53.050 -0.019 0.000 0.869 155 N CB -0.047 38.391 38.487 -0.081 0.000 1.035 155 N HN 0.717 nan 8.380 nan 0.000 0.434 156 D N -0.019 120.579 120.400 0.329 0.000 2.310 156 D HA -0.044 4.574 4.640 -0.037 0.000 0.212 156 D C 0.571 176.944 176.300 0.121 0.000 0.965 156 D CA 1.005 55.126 54.000 0.201 0.000 0.879 156 D CB 0.082 40.983 40.800 0.169 0.000 0.921 156 D HN 0.331 nan 8.370 nan 0.000 0.510 157 D N -0.791 119.692 120.400 0.140 0.000 2.837 157 D HA 0.123 4.741 4.640 -0.037 0.000 0.294 157 D C -0.506 175.822 176.300 0.047 0.000 1.158 157 D CA -0.451 53.617 54.000 0.114 0.000 1.073 157 D CB 1.522 42.430 40.800 0.181 0.000 1.419 157 D HN -0.213 nan 8.370 nan 0.000 0.584 158 E N 0.054 120.223 120.200 -0.051 0.000 2.284 158 E HA 0.250 4.577 4.350 -0.037 0.000 0.255 158 E C -0.377 175.979 176.600 -0.406 0.000 1.052 158 E CA -0.733 55.523 56.400 -0.240 0.000 0.904 158 E CB 0.588 30.116 29.700 -0.288 0.000 1.217 158 E HN 0.350 nan 8.360 nan 0.000 0.438 159 Q N 0.336 119.928 119.800 -0.347 0.000 2.296 159 Q HA 0.182 4.500 4.340 -0.037 0.000 0.262 159 Q C -1.451 174.326 176.000 -0.372 0.000 0.981 159 Q CA -0.081 55.575 55.803 -0.245 0.000 0.905 159 Q CB 0.318 28.993 28.738 -0.105 0.000 1.186 159 Q HN 0.364 nan 8.270 nan 0.000 0.399 160 Y N 0.884 121.226 120.300 0.069 0.000 2.446 160 Y HA 0.614 5.142 4.550 -0.036 0.000 0.338 160 Y C -0.151 175.822 175.900 0.122 0.000 1.055 160 Y CA -0.966 57.191 58.100 0.095 0.000 1.101 160 Y CB 2.135 40.655 38.460 0.100 0.000 1.221 160 Y HN 0.643 nan 8.280 nan 0.000 0.460 161 A N 2.953 125.968 122.820 0.325 0.000 2.323 161 A HA 0.467 4.765 4.320 -0.037 0.000 0.305 161 A C -1.649 176.146 177.584 0.352 0.000 1.275 161 A CA -0.540 51.666 52.037 0.281 0.000 0.804 161 A CB 0.032 19.148 19.000 0.194 0.000 1.152 161 A HN 0.870 nan 8.150 nan 0.000 0.487 162 W N 2.276 123.670 121.300 0.157 0.000 2.570 162 W HA 0.679 5.324 4.660 -0.026 0.000 0.337 162 W C -0.192 176.441 176.519 0.189 0.000 1.067 162 W CA -0.210 57.232 57.345 0.162 0.000 1.229 162 W CB 0.927 30.427 29.460 0.066 0.000 1.355 162 W HN 0.749 nan 8.180 nan 0.000 0.555 163 E N 3.410 123.457 120.200 -0.256 0.000 2.380 163 E HA 0.429 4.756 4.350 -0.037 0.000 0.281 163 E C -1.960 174.244 176.600 -0.659 0.000 0.999 163 E CA -0.618 55.634 56.400 -0.246 0.000 0.800 163 E CB 1.952 31.659 29.700 0.012 0.000 1.228 163 E HN 0.284 nan 8.360 nan 0.000 0.436 164 S N 1.191 116.720 115.700 -0.285 0.000 2.535 164 S HA 0.380 4.828 4.470 -0.037 0.000 0.272 164 S C -0.900 173.885 174.600 0.308 0.000 1.149 164 S CA -0.443 57.761 58.200 0.008 0.000 0.888 164 S CB 1.751 65.057 63.200 0.177 0.000 1.110 164 S HN 0.358 nan 8.310 nan 0.000 0.463 165 S N 2.486 118.328 115.700 0.237 0.000 2.575 165 S HA 0.640 5.088 4.470 -0.037 0.000 0.237 165 S C 0.771 175.519 174.600 0.246 0.000 0.975 165 S CA 0.307 58.665 58.200 0.263 0.000 0.960 165 S CB -0.062 63.213 63.200 0.125 0.000 0.822 165 S HN 1.568 nan 8.310 nan 0.000 0.472 166 A N 1.055 124.016 122.820 0.236 0.000 5.529 166 A HA 0.161 4.459 4.320 -0.037 0.000 0.259 166 A C 1.414 179.078 177.584 0.133 0.000 2.230 166 A CA 0.312 52.405 52.037 0.094 0.000 0.712 166 A CB -1.863 17.075 19.000 -0.103 0.000 1.048 166 A HN 1.706 nan 8.150 nan 0.000 0.341 167 G N -1.927 106.912 108.800 0.065 0.000 2.189 167 G HA2 0.350 4.288 3.960 -0.037 0.000 0.267 167 G HA3 0.350 4.288 3.960 -0.037 0.000 0.267 167 G C 1.353 176.311 174.900 0.098 0.000 0.975 167 G CA 1.172 46.312 45.100 0.066 0.000 0.644 167 G HN 3.204 nan 8.290 nan 0.000 0.537 168 G N -2.369 106.543 108.800 0.186 0.000 2.163 168 G HA2 0.221 4.159 3.960 -0.037 0.000 0.213 168 G HA3 0.221 4.159 3.960 -0.037 0.000 0.213 168 G C 0.132 175.243 174.900 0.351 0.000 0.991 168 G CA 0.866 46.132 45.100 0.276 0.000 0.653 168 G HN 2.024 nan 8.290 nan 0.000 0.518 169 S N -0.793 115.090 115.700 0.305 0.000 2.607 169 S HA 0.881 5.329 4.470 -0.037 0.000 0.273 169 S C -0.803 173.717 174.600 -0.133 0.000 1.148 169 S CA -0.452 57.719 58.200 -0.047 0.000 0.833 169 S CB 2.266 65.407 63.200 -0.098 0.000 1.130 169 S HN 1.496 nan 8.310 nan 0.000 0.470 170 F N -1.038 118.636 119.950 -0.460 0.000 2.626 170 F HA 0.881 5.390 4.527 -0.030 0.000 0.311 170 F C -0.386 175.207 175.800 -0.344 0.000 1.088 170 F CA -0.864 56.781 58.000 -0.591 0.000 0.949 170 F CB 1.128 39.490 39.000 -1.063 0.000 1.322 170 F HN 0.639 nan 8.300 nan 0.000 0.461 171 T N -0.136 114.276 114.554 -0.236 0.000 2.918 171 T HA 0.836 5.164 4.350 -0.037 0.000 0.286 171 T C -1.380 173.356 174.700 0.060 0.000 1.026 171 T CA -0.713 61.332 62.100 -0.091 0.000 1.031 171 T CB 1.633 70.451 68.868 -0.083 0.000 1.046 171 T HN 0.804 nan 8.240 nan 0.000 0.479 172 V N 3.375 123.408 119.914 0.197 0.000 2.686 172 V HA 0.790 4.888 4.120 -0.037 0.000 0.306 172 V C -0.321 175.912 176.094 0.232 0.000 1.065 172 V CA -1.053 61.418 62.300 0.286 0.000 0.894 172 V CB 1.665 33.706 31.823 0.363 0.000 1.004 172 V HN 1.213 nan 8.190 nan 0.000 0.424 173 R N 1.130 121.790 120.500 0.267 0.000 2.643 173 R HA 0.619 4.937 4.340 -0.037 0.000 0.269 173 R C -0.644 175.846 176.300 0.317 0.000 1.037 173 R CA -0.663 55.580 56.100 0.238 0.000 0.894 173 R CB 1.663 32.048 30.300 0.142 0.000 1.238 173 R HN 0.626 nan 8.270 nan 0.000 0.459 174 T N -0.149 114.566 114.554 0.269 0.000 2.867 174 T HA -0.011 4.316 4.350 -0.037 0.000 0.297 174 T C 0.054 174.780 174.700 0.042 0.000 0.989 174 T CA -0.357 61.795 62.100 0.087 0.000 1.159 174 T CB 0.573 69.456 68.868 0.025 0.000 0.928 174 T HN 0.556 nan 8.240 nan 0.000 0.538 175 D N 3.577 123.973 120.400 -0.007 0.000 2.338 175 D HA 0.140 4.758 4.640 -0.037 0.000 0.255 175 D C 0.327 176.623 176.300 -0.007 0.000 1.237 175 D CA -0.214 53.798 54.000 0.019 0.000 0.883 175 D CB 0.405 41.227 40.800 0.037 0.000 1.087 175 D HN 0.706 nan 8.370 nan 0.000 0.485 176 T N 1.461 116.021 114.554 0.011 0.000 2.762 176 T HA 0.699 5.027 4.350 -0.037 0.000 0.303 176 T C 0.376 175.085 174.700 0.015 0.000 0.977 176 T CA -0.463 61.640 62.100 0.005 0.000 0.961 176 T CB 0.925 69.799 68.868 0.011 0.000 0.944 176 T HN 0.387 nan 8.240 nan 0.000 0.481 177 G N 1.894 110.700 108.800 0.010 0.000 2.316 177 G HA2 0.361 4.299 3.960 -0.037 0.000 0.296 177 G HA3 0.361 4.299 3.960 -0.037 0.000 0.296 177 G C -1.271 173.635 174.900 0.010 0.000 1.399 177 G CA -1.132 43.978 45.100 0.017 0.000 0.833 177 G HN 0.635 nan 8.290 nan 0.000 0.565 178 E N 0.937 121.144 120.200 0.012 0.000 3.197 178 E HA 0.122 4.449 4.350 -0.037 0.000 0.251 178 E C -1.933 174.667 176.600 0.001 0.000 0.912 178 E CA 0.309 56.712 56.400 0.005 0.000 0.960 178 E CB 0.302 30.006 29.700 0.007 0.000 0.897 178 E HN 0.179 nan 8.360 nan 0.000 0.550 179 P HA 0.071 nan 4.420 nan 0.000 0.276 179 P C 0.103 177.396 177.300 -0.011 0.000 1.244 179 P CA -0.126 62.967 63.100 -0.011 0.000 0.801 179 P CB 0.858 32.548 31.700 -0.016 0.000 1.006 180 M N -0.324 119.268 119.600 -0.013 0.000 2.393 180 M HA 0.326 4.784 4.480 -0.037 0.000 0.270 180 M C 1.144 177.430 176.300 -0.023 0.000 1.127 180 M CA 1.003 56.295 55.300 -0.014 0.000 1.104 180 M CB 0.196 32.792 32.600 -0.006 0.000 1.523 180 M HN 0.481 nan 8.290 nan 0.000 0.546 181 G N 2.001 110.785 108.800 -0.027 0.000 3.206 181 G HA2 -0.252 3.685 3.960 -0.037 0.000 0.217 181 G HA3 -0.252 3.685 3.960 -0.037 0.000 0.217 181 G C 0.274 175.146 174.900 -0.046 0.000 1.350 181 G CA 0.304 45.383 45.100 -0.034 0.000 0.836 181 G HN 0.608 nan 8.290 nan 0.000 0.548 182 R N -0.130 120.337 120.500 -0.054 0.000 2.736 182 R HA 0.541 4.859 4.340 -0.037 0.000 0.250 182 R C -0.083 176.171 176.300 -0.077 0.000 1.098 182 R CA 0.614 56.670 56.100 -0.074 0.000 0.978 182 R CB 0.910 31.147 30.300 -0.106 0.000 1.263 182 R HN 2.205 nan 8.270 nan 0.000 0.460 183 G N 0.903 109.662 108.800 -0.069 0.000 2.334 183 G HA2 -0.003 3.935 3.960 -0.037 0.000 0.315 183 G HA3 -0.003 3.935 3.960 -0.037 0.000 0.315 183 G C -1.503 173.380 174.900 -0.028 0.000 1.284 183 G CA -0.607 44.454 45.100 -0.065 0.000 0.985 183 G HN 0.509 nan 8.290 nan 0.000 0.504 184 T N 0.497 115.038 114.554 -0.023 0.000 2.876 184 T HA 0.672 5.000 4.350 -0.037 0.000 0.289 184 T C -0.508 174.202 174.700 0.016 0.000 1.014 184 T CA -0.613 61.486 62.100 -0.002 0.000 0.986 184 T CB 2.001 70.856 68.868 -0.020 0.000 1.021 184 T HN 0.693 nan 8.240 nan 0.000 0.458 185 K N 2.410 122.833 120.400 0.038 0.000 2.426 185 K HA 0.624 4.922 4.320 -0.037 0.000 0.254 185 K C -1.568 175.077 176.600 0.076 0.000 0.936 185 K CA -0.634 55.684 56.287 0.052 0.000 0.801 185 K CB 1.393 33.923 32.500 0.051 0.000 1.139 185 K HN 0.385 nan 8.250 nan 0.000 0.424 186 V N 6.353 126.314 119.914 0.078 0.000 2.370 186 V HA 0.414 4.512 4.120 -0.037 0.000 0.283 186 V C -0.104 176.029 176.094 0.066 0.000 1.023 186 V CA -0.725 61.637 62.300 0.104 0.000 0.857 186 V CB 1.166 33.051 31.823 0.104 0.000 0.985 186 V HN 0.659 nan 8.190 nan 0.000 0.443 187 I N 6.239 126.855 120.570 0.077 0.000 2.354 187 I HA 0.418 4.565 4.170 -0.037 0.000 0.286 187 I C -0.561 175.528 176.117 -0.047 0.000 1.007 187 I CA -0.387 60.908 61.300 -0.009 0.000 1.167 187 I CB 1.371 39.366 38.000 -0.009 0.000 1.320 187 I HN 0.357 nan 8.210 nan 0.000 0.458 188 L N 6.393 127.539 121.223 -0.128 0.000 2.257 188 L HA 0.352 4.670 4.340 -0.037 0.000 0.290 188 L C -0.464 176.298 176.870 -0.180 0.000 1.044 188 L CA -0.641 54.107 54.840 -0.154 0.000 0.810 188 L CB 0.274 42.196 42.059 -0.229 0.000 1.193 188 L HN 0.529 nan 8.230 nan 0.000 0.425 189 H N 3.989 123.021 119.070 -0.063 0.000 2.872 189 H HA 0.309 4.842 4.556 -0.038 0.000 0.273 189 H C -0.185 175.113 175.328 -0.050 0.000 1.205 189 H CA -0.344 55.688 56.048 -0.027 0.000 1.342 189 H CB 0.286 30.051 29.762 0.004 0.000 1.469 189 H HN 0.408 nan 8.280 nan 0.000 0.487 190 L N 2.986 124.221 121.223 0.021 0.000 2.490 190 L HA 0.033 4.351 4.340 -0.037 0.000 0.274 190 L C 0.795 177.688 176.870 0.039 0.000 1.201 190 L CA 0.075 54.914 54.840 -0.003 0.000 0.869 190 L CB 0.340 42.408 42.059 0.015 0.000 1.123 190 L HN 0.529 nan 8.230 nan 0.000 0.484 191 K N 1.825 122.244 120.400 0.031 0.000 2.397 191 K HA -0.077 4.220 4.320 -0.037 0.000 0.265 191 K C 1.231 177.865 176.600 0.058 0.000 0.982 191 K CA 0.114 56.432 56.287 0.052 0.000 0.931 191 K CB 0.540 33.075 32.500 0.058 0.000 0.943 191 K HN 0.662 nan 8.250 nan 0.000 0.501 192 E N 1.249 121.482 120.200 0.056 0.000 2.130 192 E HA -0.277 4.051 4.350 -0.037 0.000 0.196 192 E C 0.896 177.527 176.600 0.050 0.000 0.998 192 E CA 2.022 58.452 56.400 0.050 0.000 0.806 192 E CB -0.128 29.599 29.700 0.044 0.000 0.738 192 E HN 0.660 nan 8.360 nan 0.000 0.459 193 D N -0.044 120.392 120.400 0.060 0.000 2.340 193 D HA -0.099 4.518 4.640 -0.037 0.000 0.220 193 D C 0.853 177.198 176.300 0.075 0.000 1.039 193 D CA 0.270 54.307 54.000 0.063 0.000 0.866 193 D CB 0.012 40.856 40.800 0.074 0.000 0.913 193 D HN 0.203 nan 8.370 nan 0.000 0.523 194 Q N 0.616 120.472 119.800 0.092 0.000 2.186 194 Q HA 0.083 4.400 4.340 -0.037 0.000 0.241 194 Q C 1.152 177.231 176.000 0.133 0.000 0.849 194 Q CA 0.155 56.048 55.803 0.149 0.000 1.053 194 Q CB 0.516 29.381 28.738 0.212 0.000 1.146 194 Q HN 0.442 nan 8.270 nan 0.000 0.475 195 T N -2.248 112.339 114.554 0.054 0.000 3.098 195 T HA -0.143 4.185 4.350 -0.037 0.000 0.266 195 T C 1.445 176.136 174.700 -0.015 0.000 1.145 195 T CA 1.031 63.153 62.100 0.037 0.000 1.092 195 T CB -0.050 68.831 68.868 0.022 0.000 0.908 195 T HN 0.526 nan 8.240 nan 0.000 0.526 196 E N 0.313 120.435 120.200 -0.131 0.000 2.265 196 E HA -0.181 4.146 4.350 -0.037 0.000 0.196 196 E C 0.718 177.158 176.600 -0.266 0.000 0.996 196 E CA 0.798 57.042 56.400 -0.260 0.000 0.832 196 E CB -0.700 28.737 29.700 -0.440 0.000 0.756 196 E HN 0.676 nan 8.360 nan 0.000 0.491 197 Y N 0.762 121.116 120.300 0.090 0.000 2.465 197 Y HA 0.216 4.746 4.550 -0.033 0.000 0.311 197 Y C 1.254 177.209 175.900 0.092 0.000 1.204 197 Y CA 0.219 58.397 58.100 0.129 0.000 1.272 197 Y CB 0.062 38.669 38.460 0.245 0.000 1.083 197 Y HN 0.031 nan 8.280 nan 0.000 0.508 198 L N -1.154 120.148 121.223 0.131 0.000 2.731 198 L HA 0.185 4.503 4.340 -0.037 0.000 0.240 198 L C 0.393 177.296 176.870 0.056 0.000 1.120 198 L CA -0.014 54.881 54.840 0.092 0.000 0.913 198 L CB 0.244 42.341 42.059 0.064 0.000 1.213 198 L HN -0.078 nan 8.230 nan 0.000 0.515 199 E N 1.965 122.185 120.200 0.034 0.000 2.290 199 E HA -0.003 4.325 4.350 -0.037 0.000 0.277 199 E C 0.732 177.344 176.600 0.020 0.000 1.035 199 E CA -0.078 56.329 56.400 0.012 0.000 0.873 199 E CB 1.006 30.695 29.700 -0.017 0.000 1.029 199 E HN 0.222 nan 8.360 nan 0.000 0.419 200 E N 4.439 124.646 120.200 0.012 0.000 2.097 200 E HA -0.292 4.036 4.350 -0.037 0.000 0.196 200 E C 1.700 178.297 176.600 -0.005 0.000 1.000 200 E CA 1.162 57.563 56.400 0.003 0.000 0.804 200 E CB -0.166 29.529 29.700 -0.009 0.000 0.740 200 E HN 0.402 nan 8.360 nan 0.000 0.454 201 R N 0.845 121.339 120.500 -0.010 0.000 2.066 201 R HA -0.114 4.203 4.340 -0.037 0.000 0.232 201 R C 2.592 178.885 176.300 -0.012 0.000 1.131 201 R CA 1.659 57.749 56.100 -0.016 0.000 0.955 201 R CB -0.071 30.217 30.300 -0.019 0.000 0.851 201 R HN 0.023 nan 8.270 nan 0.000 0.432 202 R N 0.818 121.314 120.500 -0.007 0.000 2.075 202 R HA -0.011 4.307 4.340 -0.037 0.000 0.232 202 R C 2.031 178.363 176.300 0.054 0.000 1.126 202 R CA 1.580 57.682 56.100 0.003 0.000 0.963 202 R CB -0.541 29.733 30.300 -0.044 0.000 0.858 202 R HN 0.306 nan 8.270 nan 0.000 0.435 203 I N 0.415 121.026 120.570 0.067 0.000 2.226 203 I HA -0.254 3.894 4.170 -0.037 0.000 0.245 203 I C 2.106 178.231 176.117 0.012 0.000 1.100 203 I CA 1.424 62.766 61.300 0.071 0.000 1.374 203 I CB -0.227 37.814 38.000 0.069 0.000 1.057 203 I HN 0.167 nan 8.210 nan 0.000 0.413 204 K N 0.345 120.740 120.400 -0.008 0.000 2.148 204 K HA -0.214 4.083 4.320 -0.037 0.000 0.204 204 K C 2.046 178.618 176.600 -0.047 0.000 1.050 204 K CA 1.123 57.388 56.287 -0.036 0.000 0.942 204 K CB -0.085 32.389 32.500 -0.042 0.000 0.724 204 K HN 0.343 nan 8.250 nan 0.000 0.446 205 E N 1.328 121.509 120.200 -0.032 0.000 2.047 205 E HA -0.177 4.150 4.350 -0.037 0.000 0.191 205 E C 1.915 178.471 176.600 -0.075 0.000 0.987 205 E CA 1.209 57.581 56.400 -0.048 0.000 0.799 205 E CB -0.028 29.657 29.700 -0.025 0.000 0.752 205 E HN 0.416 nan 8.360 nan 0.000 0.449 206 I N -1.851 118.699 120.570 -0.032 0.000 3.111 206 I HA -0.055 4.092 4.170 -0.037 0.000 0.272 206 I C 1.777 177.847 176.117 -0.078 0.000 1.268 206 I CA 0.250 61.528 61.300 -0.037 0.000 1.467 206 I CB 0.113 38.152 38.000 0.065 0.000 1.087 206 I HN -0.078 nan 8.210 nan 0.000 0.467 207 V N 1.329 121.192 119.914 -0.086 0.000 2.331 207 V HA -0.112 3.985 4.120 -0.037 0.000 0.242 207 V C 2.613 178.623 176.094 -0.140 0.000 1.034 207 V CA 1.634 63.877 62.300 -0.095 0.000 1.027 207 V CB -0.610 31.169 31.823 -0.073 0.000 0.667 207 V HN 0.284 nan 8.190 nan 0.000 0.457 208 K N 0.972 121.285 120.400 -0.144 0.000 2.103 208 K HA -0.190 4.108 4.320 -0.037 0.000 0.207 208 K C 2.115 178.578 176.600 -0.229 0.000 1.048 208 K CA 1.675 57.859 56.287 -0.172 0.000 0.930 208 K CB -0.409 32.010 32.500 -0.134 0.000 0.716 208 K HN 0.372 nan 8.250 nan 0.000 0.444 209 K N -0.983 119.247 120.400 -0.284 0.000 2.001 209 K HA -0.132 4.165 4.320 -0.037 0.000 0.208 209 K C 1.378 177.659 176.600 -0.531 0.000 1.048 209 K CA 1.850 57.864 56.287 -0.456 0.000 0.932 209 K CB -0.077 32.030 32.500 -0.655 0.000 0.715 209 K HN 0.389 nan 8.250 nan 0.000 0.437 210 H N -2.004 117.000 119.070 -0.110 0.000 2.740 210 H HA 0.232 4.766 4.556 -0.036 0.000 0.265 210 H C 0.099 175.355 175.328 -0.120 0.000 0.978 210 H CA -0.040 55.945 56.048 -0.106 0.000 1.198 210 H CB 1.088 30.788 29.762 -0.104 0.000 1.467 210 H HN -0.033 nan 8.280 nan 0.000 0.511 211 S N 1.504 117.157 115.700 -0.079 0.000 2.751 211 S HA -0.026 4.422 4.470 -0.037 0.000 0.247 211 S C 1.560 176.059 174.600 -0.169 0.000 1.103 211 S CA -0.448 57.699 58.200 -0.087 0.000 1.090 211 S CB 0.497 63.665 63.200 -0.054 0.000 0.928 211 S HN 0.416 nan 8.310 nan 0.000 0.502 212 Q N 1.251 120.843 119.800 -0.346 0.000 2.049 212 Q HA -0.001 4.317 4.340 -0.037 0.000 0.198 212 Q C 0.378 176.104 176.000 -0.457 0.000 0.971 212 Q CA 1.419 56.909 55.803 -0.522 0.000 0.833 212 Q CB -0.734 27.520 28.738 -0.806 0.000 0.896 212 Q HN 0.644 nan 8.270 nan 0.000 0.434 213 F N 1.938 121.881 119.950 -0.012 0.000 2.949 213 F HA 0.291 4.793 4.527 -0.042 0.000 0.291 213 F C 0.255 176.047 175.800 -0.013 0.000 1.214 213 F CA -0.871 57.119 58.000 -0.017 0.000 1.381 213 F CB 0.219 39.211 39.000 -0.015 0.000 1.066 213 F HN -0.081 nan 8.300 nan 0.000 0.520 214 I N 0.835 121.456 120.570 0.084 0.000 2.474 214 I HA 0.108 4.256 4.170 -0.037 0.000 0.287 214 I C 1.431 177.565 176.117 0.027 0.000 1.048 214 I CA -0.393 60.960 61.300 0.089 0.000 1.383 214 I CB 0.988 39.042 38.000 0.089 0.000 1.412 214 I HN 0.234 nan 8.210 nan 0.000 0.531 215 G N 6.299 115.053 108.800 -0.077 0.000 3.562 215 G HA2 0.198 4.135 3.960 -0.037 0.000 0.279 215 G HA3 0.198 4.135 3.960 -0.037 0.000 0.279 215 G C -0.447 173.921 174.900 -0.888 0.000 1.314 215 G CA 0.162 45.013 45.100 -0.415 0.000 1.189 215 G HN 0.456 nan 8.290 nan 0.000 0.562 216 Y N -0.595 119.722 120.300 0.028 0.000 2.513 216 Y HA 0.391 4.916 4.550 -0.041 0.000 0.340 216 Y C -2.203 173.723 175.900 0.043 0.000 1.055 216 Y CA -2.622 55.498 58.100 0.032 0.000 1.020 216 Y CB 1.974 40.453 38.460 0.031 0.000 1.301 216 Y HN -0.066 nan 8.280 nan 0.000 0.453 217 P HA 0.249 nan 4.420 nan 0.000 0.268 217 P C -0.665 176.717 177.300 0.138 0.000 1.205 217 P CA 0.365 63.539 63.100 0.124 0.000 0.771 217 P CB 1.105 32.869 31.700 0.106 0.000 0.858 218 I N 1.786 122.393 120.570 0.063 0.000 2.433 218 I HA 0.328 4.475 4.170 -0.037 0.000 0.292 218 I C 0.144 176.241 176.117 -0.033 0.000 1.001 218 I CA -0.392 60.933 61.300 0.042 0.000 1.119 218 I CB 2.108 40.122 38.000 0.023 0.000 1.289 218 I HN 0.190 nan 8.210 nan 0.000 0.438 219 T N 6.388 120.909 114.554 -0.055 0.000 2.848 219 T HA 0.479 4.807 4.350 -0.037 0.000 0.285 219 T C -0.794 173.704 174.700 -0.335 0.000 0.995 219 T CA -0.441 61.508 62.100 -0.252 0.000 0.970 219 T CB 1.955 70.651 68.868 -0.287 0.000 0.976 219 T HN 0.250 nan 8.240 nan 0.000 0.441 220 L N 3.874 124.826 121.223 -0.453 0.000 2.287 220 L HA 0.674 4.991 4.340 -0.037 0.000 0.287 220 L C -1.638 174.911 176.870 -0.535 0.000 1.022 220 L CA -0.542 54.113 54.840 -0.309 0.000 0.814 220 L CB 0.064 42.029 42.059 -0.157 0.000 1.217 220 L HN 0.526 nan 8.230 nan 0.000 0.420 221 F N 5.172 125.116 119.950 -0.010 0.000 2.388 221 F HA 0.595 5.099 4.527 -0.039 0.000 0.358 221 F C -0.052 175.748 175.800 -0.001 0.000 1.122 221 F CA -0.713 57.281 58.000 -0.010 0.000 1.056 221 F CB 1.583 40.575 39.000 -0.013 0.000 1.155 221 F HN 0.112 nan 8.300 nan 0.000 0.461 222 V N 2.189 122.172 119.914 0.115 0.000 2.555 222 V HA 0.349 4.446 4.120 -0.037 0.000 0.302 222 V C -0.337 175.800 176.094 0.073 0.000 1.038 222 V CA -1.011 61.331 62.300 0.070 0.000 0.887 222 V CB 1.828 33.664 31.823 0.021 0.000 0.991 222 V HN 0.596 nan 8.190 nan 0.000 0.434 223 E N 3.975 124.210 120.200 0.059 0.000 2.223 223 E HA 0.617 4.945 4.350 -0.037 0.000 0.282 223 E C -0.122 176.498 176.600 0.032 0.000 1.046 223 E CA 0.383 56.810 56.400 0.046 0.000 0.857 223 E CB 0.670 30.392 29.700 0.038 0.000 1.055 223 E HN 0.945 nan 8.360 nan 0.000 0.409 224 K N 0.000 120.417 120.400 0.028 0.000 2.780 224 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543