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 2xhx_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YETLTDPSKL 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 0.004 0.000 1.155 11 P CA 0.000 63.102 63.100 0.004 0.000 0.800 11 P CB 0.000 31.702 31.700 0.004 0.000 0.726 12 M N 1.195 120.797 119.600 0.003 0.000 3.070 12 M HA 0.096 4.508 4.480 -0.114 0.000 0.275 12 M C -0.132 176.170 176.300 0.003 0.000 1.510 12 M CA 0.161 55.463 55.300 0.002 0.000 1.608 12 M CB -0.618 31.982 32.600 0.001 0.000 1.266 12 M HN 0.210 nan 8.290 nan 0.000 0.514 13 E N 2.704 122.906 120.200 0.005 0.000 2.694 13 E HA -0.143 4.138 4.350 -0.114 0.000 0.250 13 E C -0.321 176.282 176.600 0.006 0.000 0.963 13 E CA 0.687 57.091 56.400 0.006 0.000 0.949 13 E CB 0.331 30.035 29.700 0.007 0.000 0.911 13 E HN 0.523 nan 8.360 nan 0.000 0.500 14 E N 4.032 124.236 120.200 0.006 0.000 1.986 14 E HA 0.017 4.299 4.350 -0.114 0.000 0.264 14 E C -0.683 175.924 176.600 0.010 0.000 1.023 14 E CA -0.175 56.228 56.400 0.006 0.000 0.834 14 E CB 0.403 30.106 29.700 0.005 0.000 1.111 14 E HN 0.417 nan 8.360 nan 0.000 0.417 15 E N 3.304 123.511 120.200 0.011 0.000 2.313 15 E HA 0.074 4.356 4.350 -0.114 0.000 0.272 15 E C -0.733 175.879 176.600 0.020 0.000 1.038 15 E CA -0.416 55.995 56.400 0.019 0.000 0.863 15 E CB 1.070 30.782 29.700 0.021 0.000 1.060 15 E HN 0.462 nan 8.360 nan 0.000 0.402 16 E N 2.574 122.796 120.200 0.036 0.000 2.197 16 E HA 0.348 4.630 4.350 -0.114 0.000 0.281 16 E C -1.659 174.965 176.600 0.040 0.000 0.995 16 E CA -0.664 55.758 56.400 0.036 0.000 0.808 16 E CB 1.389 31.125 29.700 0.061 0.000 1.093 16 E HN 0.159 nan 8.360 nan 0.000 0.394 17 V N 4.914 124.829 119.914 0.001 0.000 2.524 17 V HA 0.216 4.267 4.120 -0.114 0.000 0.297 17 V C -1.130 174.909 176.094 -0.091 0.000 1.035 17 V CA -0.692 61.595 62.300 -0.021 0.000 0.867 17 V CB 1.826 33.629 31.823 -0.034 0.000 1.004 17 V HN 0.766 nan 8.190 nan 0.000 0.426 18 E N 2.761 122.893 120.200 -0.114 0.000 2.109 18 E HA 0.473 4.755 4.350 -0.114 0.000 0.278 18 E C -0.407 175.872 176.600 -0.535 0.000 0.954 18 E CA -0.347 55.859 56.400 -0.324 0.000 0.779 18 E CB 1.628 31.183 29.700 -0.242 0.000 1.093 18 E HN 0.585 nan 8.360 nan 0.000 0.401 19 T N 2.979 117.158 114.554 -0.624 0.000 2.909 19 T HA 0.459 4.741 4.350 -0.114 0.000 0.289 19 T C -0.704 173.421 174.700 -0.958 0.000 1.005 19 T CA -0.125 61.608 62.100 -0.612 0.000 1.084 19 T CB 0.300 68.939 68.868 -0.382 0.000 0.975 19 T HN 0.191 nan 8.240 nan 0.000 0.509 20 F N 0.250 119.828 119.950 -0.620 0.000 2.650 20 F HA 0.671 5.130 4.527 -0.112 0.000 0.320 20 F C -0.171 175.175 175.800 -0.757 0.000 1.091 20 F CA -1.391 56.154 58.000 -0.759 0.000 0.962 20 F CB 1.543 39.836 39.000 -1.178 0.000 1.363 20 F HN 0.569 nan 8.300 nan 0.000 0.482 21 A N 1.527 124.223 122.820 -0.207 0.000 2.291 21 A HA 0.681 4.933 4.320 -0.114 0.000 0.311 21 A C -1.128 176.519 177.584 0.105 0.000 1.224 21 A CA -0.479 51.501 52.037 -0.095 0.000 0.821 21 A CB -0.086 18.913 19.000 -0.001 0.000 1.172 21 A HN 0.458 nan 8.150 nan 0.000 0.494 22 F N 1.084 121.191 119.950 0.262 0.000 2.628 22 F HA 0.021 4.482 4.527 -0.110 0.000 0.362 22 F C 1.540 177.425 175.800 0.142 0.000 1.148 22 F CA 0.915 59.102 58.000 0.311 0.000 1.352 22 F CB 0.709 39.829 39.000 0.200 0.000 1.081 22 F HN 0.610 nan 8.300 nan 0.000 0.605 23 Q N 3.689 123.699 119.800 0.350 0.000 2.641 23 Q HA 0.270 4.542 4.340 -0.114 0.000 0.225 23 Q C 0.974 177.033 176.000 0.100 0.000 1.309 23 Q CA 0.550 56.459 55.803 0.176 0.000 0.935 23 Q CB -0.150 28.668 28.738 0.133 0.000 1.557 23 Q HN 0.911 nan 8.270 nan 0.000 0.563 24 A N 4.261 127.138 122.820 0.095 0.000 1.353 24 A HA -0.396 3.856 4.320 -0.114 0.000 0.256 24 A C 1.465 179.055 177.584 0.011 0.000 2.210 24 A CA 2.528 54.594 52.037 0.048 0.000 1.095 24 A CB -1.303 17.719 19.000 0.037 0.000 1.468 24 A HN 0.723 nan 8.150 nan 0.000 0.721 25 E N -0.814 119.384 120.200 -0.003 0.000 2.385 25 E HA 0.171 4.453 4.350 -0.114 0.000 0.194 25 E C 1.793 178.341 176.600 -0.087 0.000 1.013 25 E CA 0.489 56.868 56.400 -0.035 0.000 0.866 25 E CB -0.025 29.662 29.700 -0.022 0.000 0.832 25 E HN 0.715 nan 8.360 nan 0.000 0.500 26 I N 0.732 121.234 120.570 -0.112 0.000 2.286 26 I HA -0.128 3.974 4.170 -0.114 0.000 0.245 26 I C 2.313 178.189 176.117 -0.402 0.000 1.104 26 I CA 0.906 62.026 61.300 -0.300 0.000 1.397 26 I CB -0.897 36.903 38.000 -0.334 0.000 1.072 26 I HN 0.059 nan 8.210 nan 0.000 0.417 27 A N 0.198 122.889 122.820 -0.215 0.000 1.968 27 A HA -0.172 4.079 4.320 -0.114 0.000 0.217 27 A C 2.240 179.747 177.584 -0.129 0.000 1.169 27 A CA 0.861 52.799 52.037 -0.165 0.000 0.638 27 A CB -0.444 18.580 19.000 0.040 0.000 0.812 27 A HN 0.428 nan 8.150 nan 0.000 0.446 28 Q N -0.939 118.802 119.800 -0.098 0.000 2.014 28 Q HA -0.239 4.032 4.340 -0.114 0.000 0.207 28 Q C 2.107 178.041 176.000 -0.111 0.000 0.993 28 Q CA 1.754 57.508 55.803 -0.083 0.000 0.850 28 Q CB -0.421 28.276 28.738 -0.069 0.000 0.916 28 Q HN 0.595 nan 8.270 nan 0.000 0.417 29 L N 0.368 121.500 121.223 -0.152 0.000 2.012 29 L HA -0.211 4.061 4.340 -0.114 0.000 0.210 29 L C 2.127 178.905 176.870 -0.153 0.000 1.073 29 L CA 1.837 56.588 54.840 -0.149 0.000 0.748 29 L CB -0.409 41.555 42.059 -0.157 0.000 0.891 29 L HN 0.280 nan 8.230 nan 0.000 0.431 30 M N -1.296 118.147 119.600 -0.261 0.000 2.159 30 M HA -0.194 4.218 4.480 -0.114 0.000 0.263 30 M C 2.117 178.349 176.300 -0.113 0.000 1.063 30 M CA 1.908 57.052 55.300 -0.261 0.000 1.110 30 M CB -0.345 31.973 32.600 -0.469 0.000 1.374 30 M HN 0.272 nan 8.290 nan 0.000 0.411 31 S N 0.475 116.123 115.700 -0.086 0.000 2.428 31 S HA 0.009 4.411 4.470 -0.114 0.000 0.230 31 S C 1.698 176.302 174.600 0.007 0.000 1.014 31 S CA 0.635 58.822 58.200 -0.022 0.000 0.957 31 S CB -0.211 62.976 63.200 -0.021 0.000 0.784 31 S HN 0.459 nan 8.310 nan 0.000 0.499 32 L N 0.556 121.776 121.223 -0.006 0.000 2.552 32 L HA 0.170 4.442 4.340 -0.114 0.000 0.227 32 L C 1.440 178.395 176.870 0.140 0.000 1.146 32 L CA 0.738 55.597 54.840 0.031 0.000 0.858 32 L CB -0.048 41.993 42.059 -0.029 0.000 0.969 32 L HN 0.330 nan 8.230 nan 0.000 0.451 33 I N -1.110 119.532 120.570 0.119 0.000 2.947 33 I HA -0.121 3.980 4.170 -0.114 0.000 0.263 33 I C 1.953 178.199 176.117 0.215 0.000 1.130 33 I CA 0.517 61.938 61.300 0.201 0.000 1.448 33 I CB 0.330 38.392 38.000 0.105 0.000 1.222 33 I HN 0.048 nan 8.210 nan 0.000 0.453 34 I N 0.847 121.501 120.570 0.141 0.000 2.676 34 I HA -0.142 3.960 4.170 -0.114 0.000 0.259 34 I C 0.755 176.934 176.117 0.103 0.000 1.194 34 I CA 0.997 62.377 61.300 0.134 0.000 1.473 34 I CB -0.215 37.862 38.000 0.129 0.000 1.096 34 I HN 0.229 nan 8.210 nan 0.000 0.443 35 N N 0.577 119.325 118.700 0.081 0.000 2.389 35 N HA 0.211 4.883 4.740 -0.114 0.000 0.260 35 N C -0.538 174.982 175.510 0.017 0.000 1.191 35 N CA 0.259 53.338 53.050 0.047 0.000 0.885 35 N CB 1.140 39.646 38.487 0.031 0.000 1.162 35 N HN 0.079 nan 8.380 nan 0.000 0.512 36 T N 0.683 115.238 114.554 0.001 0.000 3.395 36 T HA 0.133 4.415 4.350 -0.114 0.000 0.330 36 T C -0.961 173.533 174.700 -0.342 0.000 1.076 36 T CA -0.620 61.377 62.100 -0.171 0.000 1.070 36 T CB 1.201 69.916 68.868 -0.255 0.000 1.119 36 T HN 0.090 nan 8.240 nan 0.000 0.462 37 F N 4.356 124.085 119.950 -0.369 0.000 2.578 37 F HA 0.518 4.982 4.527 -0.105 0.000 0.376 37 F C -1.288 174.208 175.800 -0.507 0.000 1.085 37 F CA -0.082 57.752 58.000 -0.277 0.000 1.260 37 F CB 0.230 39.142 39.000 -0.146 0.000 1.095 37 F HN 0.496 nan 8.300 nan 0.000 0.573 38 Y N 3.579 123.310 120.300 -0.949 0.000 2.386 38 Y HA 0.336 4.825 4.550 -0.101 0.000 0.334 38 Y C 0.168 175.494 175.900 -0.957 0.000 1.002 38 Y CA -1.066 56.566 58.100 -0.781 0.000 1.068 38 Y CB 1.668 39.948 38.460 -0.301 0.000 1.203 38 Y HN 0.531 nan 8.280 nan 0.000 0.443 39 S N 1.809 117.176 115.700 -0.555 0.000 2.579 39 S HA 0.078 4.480 4.470 -0.114 0.000 0.275 39 S C 0.450 175.031 174.600 -0.031 0.000 1.345 39 S CA -0.148 57.937 58.200 -0.191 0.000 1.031 39 S CB 0.052 63.248 63.200 -0.007 0.000 0.892 39 S HN 0.843 nan 8.310 nan 0.000 0.529 40 N N -0.073 118.654 118.700 0.045 0.000 2.816 40 N HA -0.150 4.522 4.740 -0.114 0.000 0.247 40 N C 0.395 175.931 175.510 0.044 0.000 1.100 40 N CA 0.566 53.655 53.050 0.066 0.000 0.687 40 N CB -0.861 37.664 38.487 0.063 0.000 1.003 40 N HN 0.622 nan 8.380 nan 0.000 0.554 41 K N 0.310 120.759 120.400 0.081 0.000 2.366 41 K HA -0.106 4.145 4.320 -0.114 0.000 0.198 41 K C 1.247 177.914 176.600 0.112 0.000 1.044 41 K CA 1.216 57.553 56.287 0.083 0.000 0.973 41 K CB -0.014 32.549 32.500 0.106 0.000 0.767 41 K HN 0.614 nan 8.250 nan 0.000 0.475 42 E N 1.362 121.657 120.200 0.159 0.000 2.526 42 E HA -0.169 4.113 4.350 -0.114 0.000 0.205 42 E C 1.149 177.631 176.600 -0.197 0.000 1.104 42 E CA 0.786 57.255 56.400 0.115 0.000 0.899 42 E CB -0.519 29.308 29.700 0.212 0.000 0.838 42 E HN 0.421 nan 8.360 nan 0.000 0.564 43 I N -2.674 117.786 120.570 -0.184 0.000 4.018 43 I HA 0.147 4.248 4.170 -0.114 0.000 0.337 43 I C 1.637 177.620 176.117 -0.223 0.000 1.327 43 I CA -0.616 60.503 61.300 -0.301 0.000 1.100 43 I CB -0.554 37.304 38.000 -0.236 0.000 1.025 43 I HN 0.018 nan 8.210 nan 0.000 0.396 44 F N 0.408 120.206 119.950 -0.253 0.000 2.192 44 F HA -0.127 4.331 4.527 -0.114 0.000 0.301 44 F C 1.850 177.513 175.800 -0.228 0.000 1.079 44 F CA 1.399 59.251 58.000 -0.246 0.000 1.303 44 F CB -1.127 37.699 39.000 -0.290 0.000 1.024 44 F HN 0.166 nan 8.300 nan 0.000 0.494 45 L N 0.460 120.889 121.223 -1.324 0.000 2.005 45 L HA -0.150 4.122 4.340 -0.114 0.000 0.207 45 L C 2.998 179.581 176.870 -0.479 0.000 1.072 45 L CA 1.709 55.927 54.840 -1.038 0.000 0.744 45 L CB -0.524 40.930 42.059 -1.008 0.000 0.895 45 L HN 0.252 nan 8.230 nan 0.000 0.433 46 R N -0.242 120.040 120.500 -0.364 0.000 2.117 46 R HA -0.216 4.056 4.340 -0.114 0.000 0.243 46 R C 1.976 178.213 176.300 -0.106 0.000 1.143 46 R CA 1.619 57.618 56.100 -0.169 0.000 0.968 46 R CB -0.024 30.232 30.300 -0.074 0.000 0.863 46 R HN 0.415 nan 8.270 nan 0.000 0.444 47 E N 0.793 120.905 120.200 -0.146 0.000 2.015 47 E HA -0.163 4.119 4.350 -0.114 0.000 0.191 47 E C 2.153 178.693 176.600 -0.100 0.000 0.991 47 E CA 1.109 57.449 56.400 -0.099 0.000 0.802 47 E CB -0.449 29.189 29.700 -0.104 0.000 0.759 47 E HN 0.370 nan 8.360 nan 0.000 0.447 48 L N 0.672 121.808 121.223 -0.145 0.000 2.265 48 L HA -0.102 4.170 4.340 -0.114 0.000 0.215 48 L C 2.411 179.213 176.870 -0.114 0.000 1.117 48 L CA 0.655 55.424 54.840 -0.119 0.000 0.782 48 L CB -0.241 41.737 42.059 -0.136 0.000 0.914 48 L HN 0.086 nan 8.230 nan 0.000 0.441 49 I N -1.604 118.885 120.570 -0.135 0.000 2.480 49 I HA -0.166 3.936 4.170 -0.114 0.000 0.251 49 I C 2.462 178.550 176.117 -0.049 0.000 1.124 49 I CA 0.612 61.847 61.300 -0.109 0.000 1.444 49 I CB -0.101 37.815 38.000 -0.140 0.000 1.098 49 I HN 0.125 nan 8.210 nan 0.000 0.428 50 S N 1.305 116.998 115.700 -0.012 0.000 2.370 50 S HA -0.185 4.217 4.470 -0.114 0.000 0.226 50 S C 1.630 176.230 174.600 0.001 0.000 1.033 50 S CA 1.759 59.987 58.200 0.046 0.000 1.011 50 S CB -0.403 62.840 63.200 0.071 0.000 0.852 50 S HN 0.461 nan 8.310 nan 0.000 0.457 51 N N 1.140 119.820 118.700 -0.033 0.000 2.188 51 N HA 0.013 4.685 4.740 -0.114 0.000 0.184 51 N C 1.797 177.269 175.510 -0.064 0.000 1.018 51 N CA 1.116 54.137 53.050 -0.048 0.000 0.858 51 N CB -0.292 38.163 38.487 -0.053 0.000 0.989 51 N HN 0.175 nan 8.380 nan 0.000 0.426 52 S N -0.332 115.321 115.700 -0.078 0.000 2.368 52 S HA -0.163 4.239 4.470 -0.114 0.000 0.225 52 S C 2.035 176.538 174.600 -0.162 0.000 1.030 52 S CA 1.133 59.261 58.200 -0.119 0.000 0.999 52 S CB -0.506 62.615 63.200 -0.131 0.000 0.844 52 S HN 0.425 nan 8.310 nan 0.000 0.459 53 S N 1.840 117.486 115.700 -0.090 0.000 2.359 53 S HA -0.219 4.183 4.470 -0.114 0.000 0.223 53 S C 1.469 176.055 174.600 -0.022 0.000 1.039 53 S CA 1.890 60.076 58.200 -0.023 0.000 1.042 53 S CB -0.709 62.586 63.200 0.158 0.000 0.915 53 S HN 0.416 nan 8.310 nan 0.000 0.439 54 D N 1.539 121.933 120.400 -0.009 0.000 2.123 54 D HA -0.017 4.555 4.640 -0.114 0.000 0.196 54 D C 2.284 178.559 176.300 -0.042 0.000 0.992 54 D CA 1.406 55.397 54.000 -0.015 0.000 0.833 54 D CB -0.824 39.960 40.800 -0.027 0.000 0.954 54 D HN 0.513 nan 8.370 nan 0.000 0.455 55 A N 0.666 123.442 122.820 -0.074 0.000 1.851 55 A HA -0.161 4.090 4.320 -0.114 0.000 0.216 55 A C 2.322 179.842 177.584 -0.106 0.000 1.195 55 A CA 1.252 53.243 52.037 -0.076 0.000 0.622 55 A CB -1.037 17.911 19.000 -0.087 0.000 0.831 55 A HN 0.235 nan 8.150 nan 0.000 0.444 56 L N -0.495 120.585 121.223 -0.237 0.000 2.187 56 L HA -0.231 4.041 4.340 -0.114 0.000 0.213 56 L C 2.017 178.819 176.870 -0.114 0.000 1.100 56 L CA 1.435 56.050 54.840 -0.375 0.000 0.765 56 L CB -0.613 40.772 42.059 -1.124 0.000 0.904 56 L HN 0.331 nan 8.230 nan 0.000 0.437 57 D N -0.314 120.095 120.400 0.015 0.000 2.091 57 D HA -0.166 4.406 4.640 -0.114 0.000 0.199 57 D C 2.126 178.493 176.300 0.111 0.000 0.980 57 D CA 0.916 55.006 54.000 0.150 0.000 0.831 57 D CB 0.007 40.873 40.800 0.111 0.000 0.987 57 D HN 0.010 nan 8.370 nan 0.000 0.460 58 K N 0.650 121.083 120.400 0.056 0.000 2.020 58 K HA -0.141 4.111 4.320 -0.114 0.000 0.212 58 K C 1.996 178.666 176.600 0.118 0.000 1.050 58 K CA 0.829 57.161 56.287 0.075 0.000 0.929 58 K CB -0.774 31.751 32.500 0.041 0.000 0.714 58 K HN 0.084 nan 8.250 nan 0.000 0.443 59 I N 1.022 121.632 120.570 0.065 0.000 2.163 59 I HA -0.276 3.826 4.170 -0.114 0.000 0.243 59 I C 2.366 178.530 176.117 0.079 0.000 1.085 59 I CA 1.740 63.069 61.300 0.048 0.000 1.347 59 I CB -0.393 37.608 38.000 0.002 0.000 1.044 59 I HN 0.265 nan 8.210 nan 0.000 0.408 60 R N -1.077 119.491 120.500 0.113 0.000 2.105 60 R HA -0.274 3.998 4.340 -0.114 0.000 0.239 60 R C 2.463 178.849 176.300 0.142 0.000 1.135 60 R CA 1.981 58.160 56.100 0.132 0.000 0.967 60 R CB -0.707 29.706 30.300 0.188 0.000 0.861 60 R HN 0.491 nan 8.270 nan 0.000 0.442 61 Y N 1.255 121.578 120.300 0.039 0.000 2.163 61 Y HA -0.164 4.320 4.550 -0.110 0.000 0.288 61 Y C 2.007 177.918 175.900 0.018 0.000 1.136 61 Y CA 2.101 60.217 58.100 0.027 0.000 1.147 61 Y CB -0.112 38.363 38.460 0.026 0.000 0.987 61 Y HN 0.183 nan 8.280 nan 0.000 0.509 62 E N -1.246 119.029 120.200 0.126 0.000 2.118 62 E HA -0.217 4.065 4.350 -0.114 0.000 0.195 62 E C 2.089 178.675 176.600 -0.022 0.000 0.992 62 E CA 1.651 58.070 56.400 0.032 0.000 0.804 62 E CB -0.247 29.488 29.700 0.059 0.000 0.741 62 E HN 0.278 nan 8.360 nan 0.000 0.458 63 T N 0.083 114.636 114.554 -0.002 0.000 3.051 63 T HA -0.072 4.210 4.350 -0.114 0.000 0.269 63 T C 0.896 175.576 174.700 -0.034 0.000 1.127 63 T CA 0.590 62.684 62.100 -0.011 0.000 1.107 63 T CB 0.011 68.887 68.868 0.014 0.000 0.898 63 T HN 0.061 nan 8.240 nan 0.000 0.517 64 L N -0.955 120.225 121.223 -0.071 0.000 2.818 64 L HA 0.545 4.817 4.340 -0.114 0.000 0.243 64 L C 1.203 178.011 176.870 -0.103 0.000 1.185 64 L CA -0.023 54.768 54.840 -0.083 0.000 0.988 64 L CB -0.494 41.511 42.059 -0.089 0.000 1.292 64 L HN -0.099 nan 8.230 nan 0.000 0.519 65 T N -2.964 111.531 114.554 -0.098 0.000 3.250 65 T HA 0.182 4.464 4.350 -0.114 0.000 0.265 65 T C -0.046 174.623 174.700 -0.051 0.000 0.973 65 T CA 0.091 62.142 62.100 -0.082 0.000 1.040 65 T CB 0.488 69.296 68.868 -0.101 0.000 1.167 65 T HN 0.204 nan 8.240 nan 0.000 0.471 66 D N 3.073 123.446 120.400 -0.045 0.000 2.460 66 D HA 0.314 4.885 4.640 -0.114 0.000 0.232 66 D C -2.294 173.990 176.300 -0.026 0.000 1.079 66 D CA -2.246 51.736 54.000 -0.029 0.000 0.864 66 D CB 2.007 42.794 40.800 -0.022 0.000 1.048 66 D HN 0.072 nan 8.370 nan 0.000 0.523 67 P HA 0.071 nan 4.420 nan 0.000 0.254 67 P C 0.807 178.098 177.300 -0.016 0.000 1.494 67 P CA 0.037 63.127 63.100 -0.018 0.000 0.961 67 P CB 0.062 31.752 31.700 -0.017 0.000 1.493 68 S N -0.470 115.220 115.700 -0.017 0.000 2.527 68 S HA 0.039 4.440 4.470 -0.114 0.000 0.222 68 S C 1.547 176.134 174.600 -0.021 0.000 0.985 68 S CA 0.283 58.473 58.200 -0.016 0.000 0.921 68 S CB -0.593 62.600 63.200 -0.013 0.000 0.772 68 S HN 0.029 nan 8.310 nan 0.000 0.529 69 K N 0.672 121.057 120.400 -0.025 0.000 2.515 69 K HA 0.192 4.444 4.320 -0.114 0.000 0.196 69 K C 0.536 177.114 176.600 -0.036 0.000 1.038 69 K CA 0.630 56.895 56.287 -0.037 0.000 0.967 69 K CB -0.248 32.229 32.500 -0.037 0.000 0.780 69 K HN 0.463 nan 8.250 nan 0.000 0.483 70 L N -0.069 121.140 121.223 -0.023 0.000 2.965 70 L HA 0.127 4.399 4.340 -0.114 0.000 0.254 70 L C 0.455 177.315 176.870 -0.016 0.000 1.220 70 L CA -0.293 54.536 54.840 -0.018 0.000 1.023 70 L CB 0.383 42.435 42.059 -0.011 0.000 1.355 70 L HN -0.067 nan 8.230 nan 0.000 0.545 71 D N 0.078 120.468 120.400 -0.018 0.000 2.103 71 D HA -0.046 4.526 4.640 -0.114 0.000 0.199 71 D C 0.796 177.089 176.300 -0.012 0.000 0.978 71 D CA 1.136 55.128 54.000 -0.013 0.000 0.829 71 D CB 0.289 41.081 40.800 -0.012 0.000 0.981 71 D HN 0.022 nan 8.370 nan 0.000 0.464 72 S N -0.596 115.094 115.700 -0.016 0.000 2.466 72 S HA 0.571 4.973 4.470 -0.114 0.000 0.313 72 S C 0.579 175.170 174.600 -0.015 0.000 1.078 72 S CA 0.027 58.219 58.200 -0.012 0.000 1.115 72 S CB 0.985 64.176 63.200 -0.014 0.000 1.006 72 S HN 0.405 nan 8.310 nan 0.000 0.487 73 G N 2.222 111.018 108.800 -0.006 0.000 1.924 73 G HA2 0.016 3.907 3.960 -0.114 0.000 0.077 73 G HA3 0.016 3.907 3.960 -0.114 0.000 0.077 73 G C 0.098 174.996 174.900 -0.003 0.000 1.448 73 G CA 0.198 45.296 45.100 -0.002 0.000 1.087 73 G HN 0.419 nan 8.290 nan 0.000 0.304 74 K N -0.029 120.366 120.400 -0.008 0.000 9.219 74 K HA -0.212 4.040 4.320 -0.114 0.000 0.503 74 K C 0.599 177.187 176.600 -0.020 0.000 0.368 74 K CA 2.106 58.385 56.287 -0.014 0.000 1.959 74 K CB -1.342 31.146 32.500 -0.020 0.000 0.691 74 K HN 0.687 nan 8.250 nan 0.000 1.032 75 E N 2.072 122.240 120.200 -0.053 0.000 2.130 75 E HA 0.313 4.594 4.350 -0.114 0.000 0.284 75 E C -0.476 176.111 176.600 -0.021 0.000 1.018 75 E CA -0.176 56.159 56.400 -0.109 0.000 0.817 75 E CB 0.458 29.968 29.700 -0.317 0.000 1.078 75 E HN 0.162 nan 8.360 nan 0.000 0.396 76 L N 7.377 128.636 121.223 0.060 0.000 2.295 76 L HA 0.312 4.584 4.340 -0.114 0.000 0.288 76 L C 0.012 177.046 176.870 0.275 0.000 1.079 76 L CA -0.427 54.497 54.840 0.140 0.000 0.830 76 L CB -0.380 41.798 42.059 0.198 0.000 1.200 76 L HN 0.566 nan 8.230 nan 0.000 0.438 77 H N 3.237 122.312 119.070 0.007 0.000 2.948 77 H HA 0.608 5.096 4.556 -0.113 0.000 0.315 77 H C -1.467 173.830 175.328 -0.051 0.000 1.360 77 H CA -1.248 54.819 56.048 0.032 0.000 1.125 77 H CB 1.334 31.124 29.762 0.047 0.000 1.844 77 H HN 0.300 nan 8.280 nan 0.000 0.529 78 I N 1.070 121.522 120.570 -0.196 0.000 2.740 78 I HA 0.349 4.450 4.170 -0.114 0.000 0.303 78 I C -0.736 175.145 176.117 -0.393 0.000 1.044 78 I CA -0.967 60.155 61.300 -0.296 0.000 1.064 78 I CB 2.010 39.918 38.000 -0.153 0.000 1.249 78 I HN 0.402 nan 8.210 nan 0.000 0.433 79 N N 5.588 124.033 118.700 -0.425 0.000 2.371 79 N HA 0.527 5.199 4.740 -0.114 0.000 0.291 79 N C -1.274 174.000 175.510 -0.393 0.000 1.053 79 N CA -0.498 52.250 53.050 -0.502 0.000 0.870 79 N CB 2.612 40.602 38.487 -0.829 0.000 1.503 79 N HN 0.395 nan 8.380 nan 0.000 0.485 80 L N 2.291 123.332 121.223 -0.303 0.000 2.295 80 L HA 0.635 4.907 4.340 -0.114 0.000 0.285 80 L C 0.180 176.950 176.870 -0.165 0.000 1.035 80 L CA -0.601 54.122 54.840 -0.194 0.000 0.806 80 L CB 1.098 43.092 42.059 -0.109 0.000 1.214 80 L HN 0.408 nan 8.230 nan 0.000 0.426 81 I N 3.742 124.251 120.570 -0.101 0.000 2.782 81 I HA 0.250 4.352 4.170 -0.114 0.000 0.279 81 I C -2.320 173.821 176.117 0.041 0.000 1.247 81 I CA -1.662 59.641 61.300 0.005 0.000 1.062 81 I CB 0.982 38.976 38.000 -0.009 0.000 1.421 81 I HN 0.330 nan 8.210 nan 0.000 0.558 82 P HA 0.021 nan 4.420 nan 0.000 0.268 82 P C -0.593 176.743 177.300 0.059 0.000 1.204 82 P CA 0.125 63.261 63.100 0.060 0.000 0.768 82 P CB 0.850 32.591 31.700 0.069 0.000 0.842 83 N N 2.757 121.482 118.700 0.041 0.000 2.581 83 N HA 0.092 4.764 4.740 -0.114 0.000 0.279 83 N C 0.382 175.908 175.510 0.027 0.000 1.124 83 N CA -0.375 52.696 53.050 0.034 0.000 0.833 83 N CB 0.934 39.435 38.487 0.023 0.000 1.338 83 N HN 0.138 nan 8.380 nan 0.000 0.533 84 K N 1.584 122.002 120.400 0.030 0.000 2.486 84 K HA 0.024 4.276 4.320 -0.114 0.000 0.194 84 K C 1.021 177.636 176.600 0.025 0.000 1.033 84 K CA 0.542 56.845 56.287 0.027 0.000 1.004 84 K CB 0.585 33.101 32.500 0.025 0.000 0.798 84 K HN 0.587 nan 8.250 nan 0.000 0.495 85 Q N 0.628 120.442 119.800 0.025 0.000 2.049 85 Q HA -0.117 4.154 4.340 -0.114 0.000 0.198 85 Q C 0.950 176.968 176.000 0.030 0.000 0.971 85 Q CA 1.339 57.158 55.803 0.026 0.000 0.833 85 Q CB 0.171 28.924 28.738 0.026 0.000 0.896 85 Q HN 0.238 nan 8.270 nan 0.000 0.434 86 D N -0.232 120.183 120.400 0.026 0.000 2.349 86 D HA 0.047 4.619 4.640 -0.114 0.000 0.215 86 D C -0.256 176.062 176.300 0.030 0.000 1.016 86 D CA 0.077 54.096 54.000 0.031 0.000 0.870 86 D CB 0.139 40.942 40.800 0.006 0.000 0.917 86 D HN 0.064 nan 8.370 nan 0.000 0.524 87 R N 0.606 121.120 120.500 0.023 0.000 3.251 87 R HA -0.139 4.133 4.340 -0.114 0.000 0.249 87 R C -0.408 175.890 176.300 -0.003 0.000 0.949 87 R CA 0.916 57.030 56.100 0.023 0.000 0.645 87 R CB -2.337 27.986 30.300 0.039 0.000 1.065 87 R HN 0.345 nan 8.270 nan 0.000 0.452 88 T N -2.290 112.239 114.554 -0.042 0.000 2.863 88 T HA 0.643 4.924 4.350 -0.114 0.000 0.285 88 T C -0.457 174.213 174.700 -0.050 0.000 1.009 88 T CA -1.137 60.893 62.100 -0.118 0.000 0.989 88 T CB 2.250 70.963 68.868 -0.260 0.000 1.004 88 T HN 0.137 nan 8.240 nan 0.000 0.455 89 L N 2.383 123.584 121.223 -0.037 0.000 2.325 89 L HA 0.693 4.965 4.340 -0.114 0.000 0.281 89 L C -0.641 176.225 176.870 -0.007 0.000 1.004 89 L CA -0.031 54.819 54.840 0.017 0.000 0.823 89 L CB 1.821 43.939 42.059 0.098 0.000 1.236 89 L HN 0.947 nan 8.230 nan 0.000 0.415 90 T N 6.255 120.795 114.554 -0.023 0.000 2.792 90 T HA 0.626 4.907 4.350 -0.114 0.000 0.280 90 T C -0.427 174.229 174.700 -0.073 0.000 0.990 90 T CA -0.048 62.028 62.100 -0.040 0.000 0.960 90 T CB 1.006 69.849 68.868 -0.042 0.000 0.939 90 T HN 0.358 nan 8.240 nan 0.000 0.439 91 I N 3.422 123.950 120.570 -0.070 0.000 2.359 91 I HA 0.376 4.477 4.170 -0.114 0.000 0.284 91 I C -0.380 175.666 176.117 -0.119 0.000 1.018 91 I CA -0.549 60.684 61.300 -0.112 0.000 1.173 91 I CB 1.241 39.180 38.000 -0.102 0.000 1.326 91 I HN 0.307 nan 8.210 nan 0.000 0.462 92 V N 5.661 125.469 119.914 -0.177 0.000 2.459 92 V HA 0.521 4.573 4.120 -0.114 0.000 0.295 92 V C -0.362 175.602 176.094 -0.216 0.000 1.029 92 V CA -0.542 61.656 62.300 -0.169 0.000 0.874 92 V CB 1.783 33.498 31.823 -0.179 0.000 0.985 92 V HN 0.848 nan 8.190 nan 0.000 0.438 93 D N 1.779 122.083 120.400 -0.159 0.000 2.467 93 D HA 0.632 5.203 4.640 -0.114 0.000 0.245 93 D C -0.021 176.224 176.300 -0.093 0.000 1.038 93 D CA -0.469 53.430 54.000 -0.168 0.000 1.038 93 D CB 1.954 42.658 40.800 -0.161 0.000 1.278 93 D HN 0.513 nan 8.370 nan 0.000 0.564 94 T N -2.604 111.923 114.554 -0.044 0.000 3.624 94 T HA 0.613 4.895 4.350 -0.114 0.000 0.244 94 T C 0.473 175.158 174.700 -0.024 0.000 1.063 94 T CA -0.629 61.476 62.100 0.009 0.000 1.252 94 T CB -0.042 68.884 68.868 0.097 0.000 1.021 94 T HN 0.554 nan 8.240 nan 0.000 0.590 95 G N 0.799 109.556 108.800 -0.073 0.000 2.641 95 G HA2 0.562 4.454 3.960 -0.114 0.000 0.239 95 G HA3 0.562 4.454 3.960 -0.114 0.000 0.239 95 G C 0.719 175.591 174.900 -0.047 0.000 1.402 95 G CA -0.834 44.215 45.100 -0.085 0.000 1.046 95 G HN 0.269 nan 8.290 nan 0.000 0.565 96 I N 0.388 120.940 120.570 -0.029 0.000 2.179 96 I HA 0.159 4.260 4.170 -0.114 0.000 0.242 96 I C 1.659 177.815 176.117 0.066 0.000 1.088 96 I CA 2.306 63.605 61.300 -0.002 0.000 1.357 96 I CB -0.615 37.420 38.000 0.058 0.000 1.051 96 I HN 1.130 nan 8.210 nan 0.000 0.409 97 G N -0.036 108.817 108.800 0.088 0.000 2.782 97 G HA2 -0.229 3.663 3.960 -0.114 0.000 0.228 97 G HA3 -0.229 3.663 3.960 -0.114 0.000 0.228 97 G C -0.359 174.671 174.900 0.216 0.000 1.372 97 G CA -0.050 45.129 45.100 0.133 0.000 0.862 97 G HN 0.308 nan 8.290 nan 0.000 0.547 98 M N 0.910 120.587 119.600 0.127 0.000 2.457 98 M HA 0.505 4.917 4.480 -0.114 0.000 0.300 98 M C 0.865 177.149 176.300 -0.026 0.000 1.141 98 M CA -0.332 54.960 55.300 -0.014 0.000 0.901 98 M CB 2.508 35.074 32.600 -0.056 0.000 1.687 98 M HN 1.098 nan 8.290 nan 0.000 0.449 99 T N -1.733 112.711 114.554 -0.183 0.000 2.753 99 T HA 0.296 4.578 4.350 -0.114 0.000 0.309 99 T C 0.956 175.586 174.700 -0.116 0.000 1.043 99 T CA -0.402 61.644 62.100 -0.090 0.000 0.964 99 T CB 1.089 69.858 68.868 -0.166 0.000 1.206 99 T HN 0.772 nan 8.240 nan 0.000 0.528 100 K N -0.138 120.143 120.400 -0.198 0.000 2.025 100 K HA -0.012 4.240 4.320 -0.114 0.000 0.207 100 K C 2.605 179.069 176.600 -0.227 0.000 1.049 100 K CA 1.114 57.149 56.287 -0.419 0.000 0.933 100 K CB -0.870 31.316 32.500 -0.523 0.000 0.714 100 K HN 0.677 nan 8.250 nan 0.000 0.438 101 A N 1.975 124.703 122.820 -0.153 0.000 1.873 101 A HA -0.265 3.986 4.320 -0.114 0.000 0.218 101 A C 1.624 179.124 177.584 -0.139 0.000 1.193 101 A CA 2.361 54.324 52.037 -0.125 0.000 0.629 101 A CB -0.919 18.025 19.000 -0.093 0.000 0.826 101 A HN 0.380 nan 8.150 nan 0.000 0.447 102 D N -0.049 120.263 120.400 -0.146 0.000 2.137 102 D HA -0.201 4.371 4.640 -0.114 0.000 0.189 102 D C 1.879 178.073 176.300 -0.177 0.000 0.998 102 D CA 1.490 55.399 54.000 -0.152 0.000 0.839 102 D CB -0.624 40.083 40.800 -0.155 0.000 0.962 102 D HN 0.412 nan 8.370 nan 0.000 0.446 103 L N 0.219 121.335 121.223 -0.179 0.000 1.971 103 L HA -0.214 4.058 4.340 -0.114 0.000 0.215 103 L C 2.537 179.288 176.870 -0.199 0.000 1.072 103 L CA 1.071 55.789 54.840 -0.203 0.000 0.758 103 L CB -0.351 41.637 42.059 -0.118 0.000 0.889 103 L HN 0.094 nan 8.230 nan 0.000 0.433 104 I N -0.329 120.150 120.570 -0.152 0.000 2.091 104 I HA -0.372 3.730 4.170 -0.114 0.000 0.239 104 I C 2.300 178.319 176.117 -0.163 0.000 1.061 104 I CA 1.559 62.761 61.300 -0.163 0.000 1.317 104 I CB -0.551 37.300 38.000 -0.249 0.000 1.031 104 I HN 0.389 nan 8.210 nan 0.000 0.401 105 N N 0.973 119.584 118.700 -0.149 0.000 2.058 105 N HA -0.152 4.520 4.740 -0.114 0.000 0.191 105 N C 1.611 177.046 175.510 -0.125 0.000 1.037 105 N CA 1.427 54.409 53.050 -0.113 0.000 0.848 105 N CB -0.710 37.719 38.487 -0.096 0.000 1.021 105 N HN 0.344 nan 8.380 nan 0.000 0.422 106 N N 0.633 119.226 118.700 -0.178 0.000 2.244 106 N HA -0.001 4.670 4.740 -0.114 0.000 0.183 106 N C 0.337 175.659 175.510 -0.314 0.000 1.016 106 N CA 0.455 53.376 53.050 -0.215 0.000 0.866 106 N CB 0.057 38.400 38.487 -0.239 0.000 0.980 106 N HN 0.256 nan 8.380 nan 0.000 0.430 107 L N -0.240 120.732 121.223 -0.418 0.000 2.709 107 L HA 0.413 4.685 4.340 -0.114 0.000 0.236 107 L C 0.949 177.595 176.870 -0.374 0.000 1.266 107 L CA -0.366 54.112 54.840 -0.604 0.000 0.987 107 L CB 0.520 41.807 42.059 -1.286 0.000 1.306 107 L HN 0.204 nan 8.230 nan 0.000 0.467 108 G N -0.275 108.514 108.800 -0.018 0.000 2.612 108 G HA2 -0.290 3.601 3.960 -0.114 0.000 0.200 108 G HA3 -0.290 3.601 3.960 -0.114 0.000 0.200 108 G C 0.895 176.030 174.900 0.392 0.000 1.053 108 G CA 0.398 45.698 45.100 0.334 0.000 0.707 108 G HN 0.299 nan 8.290 nan 0.000 0.497 109 T N 0.158 114.860 114.554 0.246 0.000 2.857 109 T HA 0.286 4.568 4.350 -0.114 0.000 0.266 109 T C 1.011 175.780 174.700 0.114 0.000 1.048 109 T CA 1.611 63.837 62.100 0.210 0.000 1.139 109 T CB -0.164 68.699 68.868 -0.009 0.000 0.874 109 T HN 0.411 nan 8.240 nan 0.000 0.455 110 I N 0.941 121.551 120.570 0.066 0.000 2.577 110 I HA 0.617 4.718 4.170 -0.114 0.000 0.305 110 I C -0.097 176.053 176.117 0.055 0.000 0.986 110 I CA -1.383 59.943 61.300 0.043 0.000 1.189 110 I CB 1.289 39.293 38.000 0.007 0.000 1.355 110 I HN 0.131 nan 8.210 nan 0.000 0.476 111 A N 6.430 129.277 122.820 0.045 0.000 2.477 111 A HA 0.336 4.588 4.320 -0.114 0.000 0.246 111 A C -0.021 177.584 177.584 0.035 0.000 1.078 111 A CA -0.251 51.811 52.037 0.041 0.000 0.770 111 A CB -0.057 18.963 19.000 0.033 0.000 1.011 111 A HN 0.598 nan 8.150 nan 0.000 0.494 112 K N 1.409 121.834 120.400 0.042 0.000 2.118 112 K HA 0.263 4.515 4.320 -0.114 0.000 0.267 112 K C 1.278 177.904 176.600 0.043 0.000 0.991 112 K CA 0.305 56.618 56.287 0.044 0.000 0.916 112 K CB 1.582 34.122 32.500 0.066 0.000 1.041 112 K HN 0.823 nan 8.250 nan 0.000 0.455 113 S N 0.265 115.990 115.700 0.043 0.000 2.436 113 S HA -0.057 4.345 4.470 -0.114 0.000 0.228 113 S C 1.629 176.273 174.600 0.073 0.000 1.014 113 S CA 0.762 58.990 58.200 0.047 0.000 0.950 113 S CB -0.014 63.209 63.200 0.038 0.000 0.784 113 S HN 0.758 nan 8.310 nan 0.000 0.504 114 G N 1.031 109.891 108.800 0.100 0.000 2.939 114 G HA2 0.110 4.002 3.960 -0.114 0.000 0.210 114 G HA3 0.110 4.002 3.960 -0.114 0.000 0.210 114 G C 1.150 176.119 174.900 0.116 0.000 1.160 114 G CA 0.618 45.817 45.100 0.165 0.000 0.770 114 G HN 0.492 nan 8.290 nan 0.000 0.543 115 T N 1.314 115.917 114.554 0.081 0.000 2.635 115 T HA -0.153 4.128 4.350 -0.114 0.000 0.267 115 T C 2.297 177.006 174.700 0.015 0.000 1.040 115 T CA 1.489 63.626 62.100 0.062 0.000 1.156 115 T CB -0.110 68.769 68.868 0.019 0.000 0.863 115 T HN 0.314 nan 8.240 nan 0.000 0.430 116 K N 1.172 121.568 120.400 -0.008 0.000 2.001 116 K HA 0.072 4.324 4.320 -0.114 0.000 0.208 116 K C 2.825 179.373 176.600 -0.086 0.000 1.048 116 K CA 1.093 57.355 56.287 -0.042 0.000 0.932 116 K CB -0.485 32.002 32.500 -0.022 0.000 0.715 116 K HN 0.282 nan 8.250 nan 0.000 0.437 117 A N 1.468 124.243 122.820 -0.074 0.000 1.940 117 A HA -0.250 4.002 4.320 -0.114 0.000 0.221 117 A C 2.045 179.368 177.584 -0.434 0.000 1.190 117 A CA 1.817 53.762 52.037 -0.154 0.000 0.647 117 A CB -0.785 18.216 19.000 0.003 0.000 0.821 117 A HN 0.372 nan 8.150 nan 0.000 0.457 118 F N -0.187 119.332 119.950 -0.719 0.000 2.128 118 F HA -0.011 4.467 4.527 -0.081 0.000 0.295 118 F C 2.342 177.903 175.800 -0.398 0.000 1.100 118 F CA 1.421 58.919 58.000 -0.837 0.000 1.260 118 F CB -0.530 38.145 39.000 -0.541 0.000 1.009 118 F HN 0.146 nan 8.300 nan 0.000 0.476 119 M N -0.022 119.373 119.600 -0.342 0.000 2.144 119 M HA -0.245 4.166 4.480 -0.114 0.000 0.260 119 M C 1.981 178.100 176.300 -0.303 0.000 1.067 119 M CA 1.854 56.938 55.300 -0.360 0.000 1.095 119 M CB -0.604 31.879 32.600 -0.194 0.000 1.365 119 M HN 0.207 nan 8.290 nan 0.000 0.406 120 E N 0.220 120.282 120.200 -0.229 0.000 2.106 120 E HA -0.132 4.150 4.350 -0.114 0.000 0.192 120 E C 2.111 178.615 176.600 -0.159 0.000 0.984 120 E CA 1.075 57.381 56.400 -0.156 0.000 0.806 120 E CB -0.133 29.503 29.700 -0.106 0.000 0.750 120 E HN 0.510 nan 8.360 nan 0.000 0.458 121 A N 1.881 124.570 122.820 -0.219 0.000 1.841 121 A HA -0.208 4.044 4.320 -0.114 0.000 0.216 121 A C 2.276 179.769 177.584 -0.152 0.000 1.199 121 A CA 1.375 53.331 52.037 -0.135 0.000 0.621 121 A CB -0.948 18.017 19.000 -0.058 0.000 0.835 121 A HN 0.135 nan 8.150 nan 0.000 0.445 122 L N -0.870 120.146 121.223 -0.344 0.000 2.079 122 L HA -0.276 3.996 4.340 -0.114 0.000 0.210 122 L C 2.792 179.609 176.870 -0.089 0.000 1.081 122 L CA 1.746 56.445 54.840 -0.236 0.000 0.752 122 L CB -0.658 41.156 42.059 -0.408 0.000 0.896 122 L HN 0.502 nan 8.230 nan 0.000 0.433 123 Q N -0.468 119.260 119.800 -0.120 0.000 2.369 123 Q HA -0.030 4.241 4.340 -0.114 0.000 0.206 123 Q C 1.693 177.670 176.000 -0.038 0.000 0.963 123 Q CA 1.018 56.782 55.803 -0.065 0.000 0.894 123 Q CB 0.007 28.697 28.738 -0.080 0.000 0.965 123 Q HN 0.539 nan 8.270 nan 0.000 0.475 124 A N -0.405 122.393 122.820 -0.036 0.000 2.503 124 A HA 0.490 4.741 4.320 -0.114 0.000 0.263 124 A C 1.016 178.606 177.584 0.010 0.000 1.258 124 A CA 0.358 52.389 52.037 -0.011 0.000 0.936 124 A CB 0.328 19.322 19.000 -0.010 0.000 1.070 124 A HN 0.301 nan 8.150 nan 0.000 0.522 125 G N -1.218 107.591 108.800 0.016 0.000 2.141 125 G HA2 0.199 4.091 3.960 -0.114 0.000 0.195 125 G HA3 0.199 4.091 3.960 -0.114 0.000 0.195 125 G C 0.341 175.276 174.900 0.059 0.000 1.012 125 G CA 0.082 45.208 45.100 0.042 0.000 0.696 125 G HN 1.499 nan 8.290 nan 0.000 0.508 126 A N -0.355 122.501 122.820 0.060 0.000 2.332 126 A HA 0.608 4.860 4.320 -0.114 0.000 0.258 126 A C 0.466 178.118 177.584 0.114 0.000 1.087 126 A CA 0.483 52.583 52.037 0.105 0.000 0.802 126 A CB 0.414 19.510 19.000 0.160 0.000 1.042 126 A HN 0.509 nan 8.150 nan 0.000 0.489 127 D N -0.248 120.230 120.400 0.129 0.000 2.382 127 D HA 0.206 4.778 4.640 -0.114 0.000 0.240 127 D C 1.183 177.562 176.300 0.131 0.000 1.146 127 D CA -0.019 54.048 54.000 0.111 0.000 0.897 127 D CB 0.391 41.248 40.800 0.096 0.000 1.197 127 D HN 0.332 nan 8.370 nan 0.000 0.432 128 I N 0.492 121.088 120.570 0.043 0.000 3.176 128 I HA -0.002 4.099 4.170 -0.114 0.000 0.275 128 I C 1.856 178.014 176.117 0.068 0.000 1.298 128 I CA 0.514 61.830 61.300 0.027 0.000 1.445 128 I CB -1.141 36.706 38.000 -0.254 0.000 1.075 128 I HN 0.185 nan 8.210 nan 0.000 0.482 129 S N 0.634 116.365 115.700 0.051 0.000 2.515 129 S HA 0.083 4.485 4.470 -0.114 0.000 0.231 129 S C 1.758 176.349 174.600 -0.016 0.000 0.987 129 S CA 0.599 58.807 58.200 0.013 0.000 0.936 129 S CB -0.274 62.947 63.200 0.034 0.000 0.766 129 S HN 0.434 nan 8.310 nan 0.000 0.528 130 M N 0.495 120.114 119.600 0.032 0.000 2.659 130 M HA 0.124 4.536 4.480 -0.114 0.000 0.243 130 M C 1.775 177.896 176.300 -0.298 0.000 1.111 130 M CA 0.418 55.709 55.300 -0.014 0.000 1.070 130 M CB -0.752 32.024 32.600 0.293 0.000 1.525 130 M HN 0.411 nan 8.290 nan 0.000 0.517 131 I N 0.771 121.085 120.570 -0.427 0.000 2.226 131 I HA -0.170 3.932 4.170 -0.114 0.000 0.245 131 I C 2.297 178.200 176.117 -0.357 0.000 1.100 131 I CA 1.575 62.465 61.300 -0.684 0.000 1.374 131 I CB -0.238 37.607 38.000 -0.257 0.000 1.057 131 I HN 0.280 nan 8.210 nan 0.000 0.413 132 G N -0.486 108.184 108.800 -0.216 0.000 2.446 132 G HA2 -0.287 3.605 3.960 -0.114 0.000 0.217 132 G HA3 -0.287 3.605 3.960 -0.114 0.000 0.217 132 G C 1.509 176.294 174.900 -0.193 0.000 1.168 132 G CA 0.670 45.674 45.100 -0.160 0.000 0.771 132 G HN 0.469 nan 8.290 nan 0.000 0.551 133 Q N -0.660 118.988 119.800 -0.254 0.000 2.152 133 Q HA -0.101 4.171 4.340 -0.114 0.000 0.206 133 Q C 1.614 177.341 176.000 -0.456 0.000 0.985 133 Q CA 1.071 56.653 55.803 -0.369 0.000 0.863 133 Q CB -0.207 28.240 28.738 -0.486 0.000 0.904 133 Q HN 0.613 nan 8.270 nan 0.000 0.422 134 F N -0.848 118.938 119.950 -0.272 0.000 2.663 134 F HA 0.206 4.689 4.527 -0.074 0.000 0.299 134 F C 1.336 177.046 175.800 -0.149 0.000 1.143 134 F CA 0.309 58.179 58.000 -0.217 0.000 1.387 134 F CB 0.596 39.407 39.000 -0.315 0.000 1.019 134 F HN 0.146 nan 8.300 nan 0.000 0.523 135 G N 0.393 109.172 108.800 -0.035 0.000 2.184 135 G HA2 -0.313 3.579 3.960 -0.114 0.000 0.264 135 G HA3 -0.313 3.579 3.960 -0.114 0.000 0.264 135 G C 0.473 175.374 174.900 0.001 0.000 0.975 135 G CA 0.516 45.605 45.100 -0.018 0.000 0.642 135 G HN 0.614 nan 8.290 nan 0.000 0.536 136 V N -2.328 117.588 119.914 0.003 0.000 2.727 136 V HA 0.755 4.807 4.120 -0.114 0.000 0.336 136 V C 1.663 177.780 176.094 0.039 0.000 1.228 136 V CA 0.677 63.024 62.300 0.078 0.000 1.270 136 V CB -0.024 31.912 31.823 0.189 0.000 1.486 136 V HN 0.814 nan 8.190 nan 0.000 0.638 137 G N 0.970 109.751 108.800 -0.032 0.000 2.440 137 G HA2 -0.294 3.598 3.960 -0.114 0.000 0.218 137 G HA3 -0.294 3.598 3.960 -0.114 0.000 0.218 137 G C 1.081 175.958 174.900 -0.039 0.000 1.154 137 G CA 1.442 46.513 45.100 -0.049 0.000 0.767 137 G HN 0.659 nan 8.290 nan 0.000 0.552 138 F N 0.823 120.634 119.950 -0.231 0.000 2.065 138 F HA -0.157 4.300 4.527 -0.117 0.000 0.298 138 F C 2.369 178.049 175.800 -0.201 0.000 1.112 138 F CA 1.424 59.231 58.000 -0.321 0.000 1.212 138 F CB -0.297 38.330 39.000 -0.622 0.000 0.975 138 F HN 0.186 nan 8.300 nan 0.000 0.476 139 Y N 0.787 121.178 120.300 0.152 0.000 2.569 139 Y HA -0.143 4.337 4.550 -0.117 0.000 0.293 139 Y C 2.773 178.691 175.900 0.029 0.000 1.144 139 Y CA 0.938 59.102 58.100 0.107 0.000 1.321 139 Y CB -1.477 37.028 38.460 0.076 0.000 0.982 139 Y HN 0.259 nan 8.280 nan 0.000 0.558 140 S N -0.670 115.066 115.700 0.060 0.000 2.595 140 S HA -0.067 4.334 4.470 -0.114 0.000 0.235 140 S C 2.160 176.746 174.600 -0.024 0.000 0.974 140 S CA 0.429 58.645 58.200 0.027 0.000 0.942 140 S CB -0.469 62.733 63.200 0.004 0.000 0.766 140 S HN 0.364 nan 8.310 nan 0.000 0.536 141 A N 0.883 123.598 122.820 -0.176 0.000 1.940 141 A HA 0.001 4.253 4.320 -0.114 0.000 0.219 141 A C 1.685 179.106 177.584 -0.273 0.000 1.176 141 A CA 1.165 53.028 52.037 -0.291 0.000 0.631 141 A CB -0.985 17.611 19.000 -0.673 0.000 0.814 141 A HN 0.710 nan 8.150 nan 0.000 0.446 142 Y N -0.538 119.679 120.300 -0.137 0.000 2.490 142 Y HA 0.209 4.688 4.550 -0.118 0.000 0.281 142 Y C 1.771 177.636 175.900 -0.059 0.000 1.174 142 Y CA -0.119 57.951 58.100 -0.051 0.000 1.295 142 Y CB -0.162 38.330 38.460 0.054 0.000 1.062 142 Y HN 0.189 nan 8.280 nan 0.000 0.522 143 L N -0.623 120.605 121.223 0.008 0.000 2.083 143 L HA -0.182 4.090 4.340 -0.114 0.000 0.209 143 L C 2.185 178.994 176.870 -0.102 0.000 1.083 143 L CA 1.494 56.329 54.840 -0.008 0.000 0.752 143 L CB -0.298 41.745 42.059 -0.027 0.000 0.899 143 L HN 0.310 nan 8.230 nan 0.000 0.433 144 V N -4.602 115.112 119.914 -0.333 0.000 3.455 144 V HA 0.429 4.481 4.120 -0.114 0.000 0.250 144 V C 0.870 176.774 176.094 -0.317 0.000 1.230 144 V CA 0.100 62.155 62.300 -0.409 0.000 1.105 144 V CB -0.051 31.203 31.823 -0.949 0.000 0.850 144 V HN 0.106 nan 8.190 nan 0.000 0.461 145 A N 1.526 124.133 122.820 -0.356 0.000 2.290 145 A HA 0.638 4.889 4.320 -0.114 0.000 0.310 145 A C 0.923 178.376 177.584 -0.220 0.000 1.202 145 A CA 0.191 52.044 52.037 -0.307 0.000 0.837 145 A CB 0.882 19.631 19.000 -0.418 0.000 1.139 145 A HN 0.665 nan 8.150 nan 0.000 0.509 146 E N 2.137 122.289 120.200 -0.079 0.000 2.190 146 E HA 0.106 4.387 4.350 -0.114 0.000 0.191 146 E C 0.675 177.295 176.600 0.032 0.000 0.978 146 E CA 0.583 56.993 56.400 0.016 0.000 0.839 146 E CB 0.137 29.865 29.700 0.047 0.000 0.787 146 E HN 0.537 nan 8.360 nan 0.000 0.473 147 K N 0.198 120.596 120.400 -0.003 0.000 2.352 147 K HA 0.570 4.821 4.320 -0.114 0.000 0.240 147 K C -1.699 174.931 176.600 0.050 0.000 1.017 147 K CA -1.013 55.282 56.287 0.013 0.000 0.851 147 K CB 2.440 34.826 32.500 -0.191 0.000 1.261 147 K HN -0.030 nan 8.250 nan 0.000 0.451 148 V N 1.638 121.668 119.914 0.192 0.000 2.739 148 V HA 0.231 4.283 4.120 -0.114 0.000 0.293 148 V C -1.457 174.956 176.094 0.532 0.000 1.199 148 V CA -0.893 61.594 62.300 0.312 0.000 0.931 148 V CB 1.810 33.770 31.823 0.228 0.000 1.052 148 V HN 0.892 nan 8.190 nan 0.000 0.441 149 T N 3.993 118.816 114.554 0.449 0.000 2.770 149 T HA 0.558 4.840 4.350 -0.114 0.000 0.283 149 T C -0.219 174.723 174.700 0.403 0.000 0.988 149 T CA -0.469 61.895 62.100 0.439 0.000 0.957 149 T CB 1.737 70.806 68.868 0.336 0.000 0.930 149 T HN 0.362 nan 8.240 nan 0.000 0.443 150 V N 5.532 125.728 119.914 0.469 0.000 2.235 150 V HA 0.272 4.324 4.120 -0.114 0.000 0.266 150 V C -0.018 176.216 176.094 0.232 0.000 1.055 150 V CA -0.924 61.537 62.300 0.268 0.000 0.844 150 V CB -0.015 31.850 31.823 0.069 0.000 1.097 150 V HN 0.757 nan 8.190 nan 0.000 0.453 151 I N 2.725 123.407 120.570 0.187 0.000 2.556 151 I HA 0.363 4.465 4.170 -0.114 0.000 0.284 151 I C 0.557 176.745 176.117 0.119 0.000 1.114 151 I CA 0.866 62.261 61.300 0.160 0.000 1.418 151 I CB 0.777 38.850 38.000 0.122 0.000 1.394 151 I HN 0.480 nan 8.210 nan 0.000 0.552 152 T N 5.475 120.111 114.554 0.137 0.000 2.900 152 T HA 0.620 4.902 4.350 -0.114 0.000 0.303 152 T C -0.908 173.867 174.700 0.125 0.000 1.142 152 T CA -0.666 61.502 62.100 0.114 0.000 1.007 152 T CB 2.034 70.968 68.868 0.111 0.000 1.156 152 T HN 0.657 nan 8.240 nan 0.000 0.490 153 K N 1.631 122.094 120.400 0.104 0.000 2.502 153 K HA 0.661 4.912 4.320 -0.114 0.000 0.257 153 K C -1.924 174.762 176.600 0.142 0.000 0.938 153 K CA -0.658 55.691 56.287 0.103 0.000 0.819 153 K CB 1.579 34.107 32.500 0.046 0.000 1.333 153 K HN 0.774 nan 8.250 nan 0.000 0.434 154 H N 1.386 120.484 119.070 0.046 0.000 2.928 154 H HA 0.488 4.975 4.556 -0.115 0.000 0.371 154 H C 0.226 175.573 175.328 0.032 0.000 1.186 154 H CA -0.591 55.482 56.048 0.041 0.000 1.134 154 H CB 1.611 31.408 29.762 0.058 0.000 1.824 154 H HN 0.692 nan 8.280 nan 0.000 0.554 155 N N 1.400 119.940 118.700 -0.267 0.000 2.109 155 N HA -0.148 4.524 4.740 -0.114 0.000 0.188 155 N C 0.552 176.095 175.510 0.055 0.000 1.034 155 N CA 1.384 54.375 53.050 -0.098 0.000 0.846 155 N CB -0.023 38.365 38.487 -0.165 0.000 1.010 155 N HN 0.648 nan 8.380 nan 0.000 0.425 156 D N 0.972 121.481 120.400 0.181 0.000 2.116 156 D HA -0.096 4.475 4.640 -0.114 0.000 0.193 156 D C 0.868 177.262 176.300 0.158 0.000 0.998 156 D CA 1.275 55.386 54.000 0.184 0.000 0.836 156 D CB -0.237 40.698 40.800 0.225 0.000 0.951 156 D HN 0.255 nan 8.370 nan 0.000 0.449 157 D N -0.614 119.915 120.400 0.215 0.000 2.530 157 D HA 0.118 4.689 4.640 -0.114 0.000 0.282 157 D C 0.459 176.818 176.300 0.098 0.000 1.204 157 D CA -0.308 53.792 54.000 0.168 0.000 1.093 157 D CB 0.996 41.933 40.800 0.227 0.000 1.154 157 D HN 0.019 nan 8.370 nan 0.000 0.593 158 E N -0.175 120.040 120.200 0.024 0.000 2.450 158 E HA 0.269 4.551 4.350 -0.114 0.000 0.248 158 E C -0.589 175.829 176.600 -0.303 0.000 0.930 158 E CA -0.705 55.608 56.400 -0.144 0.000 0.854 158 E CB 0.594 30.167 29.700 -0.212 0.000 1.355 158 E HN 0.342 nan 8.360 nan 0.000 0.402 159 Q N -0.561 119.023 119.800 -0.360 0.000 2.260 159 Q HA 0.359 4.630 4.340 -0.114 0.000 0.242 159 Q C -1.664 174.007 176.000 -0.549 0.000 0.932 159 Q CA -0.314 55.318 55.803 -0.284 0.000 0.891 159 Q CB 0.646 29.315 28.738 -0.116 0.000 1.222 159 Q HN 0.431 nan 8.270 nan 0.000 0.453 160 Y N -0.337 120.013 120.300 0.084 0.000 2.482 160 Y HA 0.535 5.016 4.550 -0.114 0.000 0.334 160 Y C -0.923 175.054 175.900 0.129 0.000 1.091 160 Y CA -0.913 57.249 58.100 0.104 0.000 1.027 160 Y CB 2.034 40.560 38.460 0.111 0.000 1.306 160 Y HN 0.651 nan 8.280 nan 0.000 0.446 161 A N 2.675 125.688 122.820 0.322 0.000 2.285 161 A HA 0.503 4.755 4.320 -0.114 0.000 0.310 161 A C -1.429 176.349 177.584 0.324 0.000 1.266 161 A CA -0.538 51.663 52.037 0.273 0.000 0.832 161 A CB 0.215 19.330 19.000 0.191 0.000 1.163 161 A HN 0.791 nan 8.150 nan 0.000 0.499 162 W N 2.034 123.424 121.300 0.150 0.000 2.237 162 W HA 0.567 5.162 4.660 -0.109 0.000 0.335 162 W C 0.208 176.832 176.519 0.175 0.000 1.230 162 W CA 0.327 57.763 57.345 0.151 0.000 1.253 162 W CB 0.697 30.201 29.460 0.073 0.000 1.129 162 W HN 0.748 nan 8.180 nan 0.000 0.590 163 E N 2.760 122.802 120.200 -0.264 0.000 2.375 163 E HA 0.479 4.761 4.350 -0.114 0.000 0.280 163 E C -1.836 174.401 176.600 -0.605 0.000 0.972 163 E CA -0.683 55.591 56.400 -0.210 0.000 0.782 163 E CB 1.899 31.576 29.700 -0.037 0.000 1.229 163 E HN 0.242 nan 8.360 nan 0.000 0.439 164 S N 1.379 116.926 115.700 -0.254 0.000 2.570 164 S HA 0.308 4.710 4.470 -0.114 0.000 0.286 164 S C -1.266 173.509 174.600 0.291 0.000 1.143 164 S CA -0.526 57.651 58.200 -0.038 0.000 0.921 164 S CB 1.355 64.546 63.200 -0.014 0.000 1.108 164 S HN 0.360 nan 8.310 nan 0.000 0.456 165 S N 3.227 119.068 115.700 0.234 0.000 2.506 165 S HA 0.625 5.027 4.470 -0.114 0.000 0.245 165 S C 1.016 175.818 174.600 0.338 0.000 1.088 165 S CA 0.126 58.499 58.200 0.288 0.000 1.099 165 S CB -0.207 63.071 63.200 0.130 0.000 0.805 165 S HN 1.609 nan 8.310 nan 0.000 0.461 166 A N 1.599 124.668 122.820 0.415 0.000 5.483 166 A HA 0.021 4.273 4.320 -0.114 0.000 0.309 166 A C 1.486 179.212 177.584 0.236 0.000 1.898 166 A CA 0.916 53.119 52.037 0.276 0.000 0.716 166 A CB -1.842 17.219 19.000 0.102 0.000 1.309 166 A HN 1.924 nan 8.150 nan 0.000 0.380 167 G N -1.887 107.008 108.800 0.159 0.000 2.179 167 G HA2 0.321 4.212 3.960 -0.114 0.000 0.257 167 G HA3 0.321 4.212 3.960 -0.114 0.000 0.257 167 G C 1.374 176.349 174.900 0.124 0.000 1.010 167 G CA 0.939 46.106 45.100 0.112 0.000 0.736 167 G HN 3.120 nan 8.290 nan 0.000 0.513 168 G N -2.156 106.777 108.800 0.222 0.000 2.189 168 G HA2 -0.063 3.829 3.960 -0.114 0.000 0.267 168 G HA3 -0.063 3.829 3.960 -0.114 0.000 0.267 168 G C 0.426 175.426 174.900 0.167 0.000 0.975 168 G CA 1.093 46.357 45.100 0.273 0.000 0.644 168 G HN 1.778 nan 8.290 nan 0.000 0.537 169 S N -0.625 115.121 115.700 0.078 0.000 2.566 169 S HA 0.906 5.308 4.470 -0.114 0.000 0.298 169 S C -0.590 173.836 174.600 -0.291 0.000 1.083 169 S CA -0.139 57.943 58.200 -0.196 0.000 0.978 169 S CB 1.401 64.522 63.200 -0.130 0.000 1.073 169 S HN 1.270 nan 8.310 nan 0.000 0.491 170 F N -0.624 119.001 119.950 -0.542 0.000 2.665 170 F HA 0.716 5.177 4.527 -0.110 0.000 0.308 170 F C -0.389 175.158 175.800 -0.421 0.000 1.112 170 F CA -0.951 56.658 58.000 -0.652 0.000 0.972 170 F CB 0.644 39.061 39.000 -0.971 0.000 1.295 170 F HN 0.475 nan 8.300 nan 0.000 0.440 171 T N -0.215 114.168 114.554 -0.285 0.000 2.952 171 T HA 0.778 5.060 4.350 -0.114 0.000 0.286 171 T C -1.045 173.670 174.700 0.025 0.000 1.024 171 T CA -0.984 61.026 62.100 -0.150 0.000 1.029 171 T CB 1.992 70.782 68.868 -0.130 0.000 1.094 171 T HN 0.712 nan 8.240 nan 0.000 0.515 172 V N 2.064 122.067 119.914 0.148 0.000 2.443 172 V HA 0.368 4.420 4.120 -0.114 0.000 0.272 172 V C 0.116 176.331 176.094 0.201 0.000 1.002 172 V CA -0.945 61.500 62.300 0.242 0.000 0.840 172 V CB 0.765 32.793 31.823 0.341 0.000 1.042 172 V HN 0.956 nan 8.190 nan 0.000 0.446 173 R N 1.983 122.599 120.500 0.192 0.000 2.404 173 R HA 0.547 4.819 4.340 -0.114 0.000 0.291 173 R C 0.180 176.646 176.300 0.278 0.000 1.025 173 R CA -0.215 55.990 56.100 0.174 0.000 0.991 173 R CB 1.502 31.867 30.300 0.107 0.000 1.053 173 R HN 0.560 nan 8.270 nan 0.000 0.479 174 T N 0.599 115.304 114.554 0.253 0.000 2.743 174 T HA 0.028 4.309 4.350 -0.114 0.000 0.290 174 T C -0.227 174.502 174.700 0.048 0.000 0.908 174 T CA -0.715 61.495 62.100 0.182 0.000 1.092 174 T CB 0.485 69.428 68.868 0.126 0.000 0.882 174 T HN 0.671 nan 8.240 nan 0.000 0.531 175 D N 3.998 124.407 120.400 0.014 0.000 2.308 175 D HA 0.323 4.894 4.640 -0.114 0.000 0.251 175 D C 0.081 176.373 176.300 -0.012 0.000 1.127 175 D CA -0.159 53.857 54.000 0.028 0.000 0.876 175 D CB 1.068 41.905 40.800 0.062 0.000 1.176 175 D HN 0.738 nan 8.370 nan 0.000 0.446 176 T N 0.855 115.413 114.554 0.008 0.000 2.807 176 T HA 0.816 5.097 4.350 -0.114 0.000 0.279 176 T C 0.250 174.962 174.700 0.021 0.000 0.993 176 T CA -0.516 61.586 62.100 0.005 0.000 0.970 176 T CB 1.590 70.460 68.868 0.003 0.000 0.950 176 T HN 0.494 nan 8.240 nan 0.000 0.441 177 G N 1.515 110.328 108.800 0.022 0.000 2.325 177 G HA2 0.392 4.284 3.960 -0.114 0.000 0.295 177 G HA3 0.392 4.284 3.960 -0.114 0.000 0.295 177 G C -1.228 173.690 174.900 0.030 0.000 1.274 177 G CA -0.847 44.273 45.100 0.032 0.000 0.857 177 G HN 0.987 nan 8.290 nan 0.000 0.499 178 E N 1.608 121.831 120.200 0.037 0.000 2.729 178 E HA 0.170 4.451 4.350 -0.114 0.000 0.246 178 E C -1.767 174.853 176.600 0.032 0.000 0.984 178 E CA -0.628 55.794 56.400 0.036 0.000 0.951 178 E CB 0.355 30.081 29.700 0.044 0.000 0.914 178 E HN 0.217 nan 8.360 nan 0.000 0.509 179 P HA 0.008 nan 4.420 nan 0.000 0.275 179 P C -0.444 176.871 177.300 0.026 0.000 1.227 179 P CA 0.057 63.169 63.100 0.019 0.000 0.781 179 P CB 0.700 32.408 31.700 0.013 0.000 0.906 180 M N 0.390 120.004 119.600 0.024 0.000 3.404 180 M HA 0.411 4.823 4.480 -0.114 0.000 0.398 180 M C 0.801 177.116 176.300 0.025 0.000 1.599 180 M CA -0.345 54.973 55.300 0.030 0.000 0.696 180 M CB 0.458 33.077 32.600 0.032 0.000 1.427 180 M HN 0.462 nan 8.290 nan 0.000 0.502 181 G N 2.568 111.379 108.800 0.018 0.000 3.773 181 G HA2 -0.350 3.541 3.960 -0.114 0.000 0.355 181 G HA3 -0.350 3.541 3.960 -0.114 0.000 0.355 181 G C 0.195 175.098 174.900 0.005 0.000 1.323 181 G CA 1.186 46.293 45.100 0.012 0.000 1.103 181 G HN 0.789 nan 8.290 nan 0.000 0.716 182 R N 0.169 120.673 120.500 0.007 0.000 2.594 182 R HA 0.558 4.829 4.340 -0.114 0.000 0.265 182 R C -0.203 176.099 176.300 0.003 0.000 1.070 182 R CA 0.643 56.741 56.100 -0.003 0.000 0.909 182 R CB 1.146 31.427 30.300 -0.031 0.000 1.243 182 R HN 2.502 nan 8.270 nan 0.000 0.455 183 G N 1.158 109.962 108.800 0.008 0.000 2.515 183 G HA2 -0.112 3.780 3.960 -0.114 0.000 0.686 183 G HA3 -0.112 3.780 3.960 -0.114 0.000 0.686 183 G C -1.037 173.869 174.900 0.009 0.000 1.274 183 G CA -0.566 44.533 45.100 -0.001 0.000 0.874 183 G HN 0.555 nan 8.290 nan 0.000 0.631 184 T N 0.751 115.300 114.554 -0.007 0.000 2.899 184 T HA 0.635 4.917 4.350 -0.114 0.000 0.284 184 T C 0.165 174.861 174.700 -0.007 0.000 1.004 184 T CA -0.060 62.041 62.100 0.001 0.000 1.043 184 T CB 1.159 70.016 68.868 -0.017 0.000 1.013 184 T HN 0.674 nan 8.240 nan 0.000 0.518 185 K N 2.256 122.667 120.400 0.019 0.000 2.637 185 K HA 0.442 4.693 4.320 -0.114 0.000 0.248 185 K C -1.814 174.818 176.600 0.053 0.000 0.971 185 K CA -0.461 55.836 56.287 0.017 0.000 0.858 185 K CB 1.230 33.746 32.500 0.028 0.000 1.170 185 K HN 0.343 nan 8.250 nan 0.000 0.443 186 V N 6.779 126.716 119.914 0.039 0.000 2.304 186 V HA 0.336 4.388 4.120 -0.114 0.000 0.269 186 V C 0.150 176.282 176.094 0.062 0.000 1.036 186 V CA -0.627 61.724 62.300 0.084 0.000 0.840 186 V CB 0.616 32.483 31.823 0.074 0.000 1.036 186 V HN 0.618 nan 8.190 nan 0.000 0.466 187 I N 5.817 126.442 120.570 0.091 0.000 2.396 187 I HA 0.422 4.524 4.170 -0.114 0.000 0.292 187 I C -0.636 175.500 176.117 0.032 0.000 0.999 187 I CA -0.483 60.833 61.300 0.026 0.000 1.310 187 I CB 1.346 39.356 38.000 0.017 0.000 1.404 187 I HN 0.325 nan 8.210 nan 0.000 0.496 188 L N 5.884 127.068 121.223 -0.066 0.000 2.356 188 L HA 0.337 4.608 4.340 -0.114 0.000 0.277 188 L C -0.724 176.060 176.870 -0.143 0.000 0.996 188 L CA -0.423 54.390 54.840 -0.045 0.000 0.822 188 L CB 1.238 43.264 42.059 -0.055 0.000 1.256 188 L HN 0.422 nan 8.230 nan 0.000 0.413 189 H N 3.725 122.776 119.070 -0.031 0.000 2.818 189 H HA 0.429 4.916 4.556 -0.114 0.000 0.269 189 H C -0.343 174.959 175.328 -0.043 0.000 1.277 189 H CA -0.445 55.594 56.048 -0.016 0.000 1.290 189 H CB 0.057 29.822 29.762 0.004 0.000 1.479 189 H HN 0.381 nan 8.280 nan 0.000 0.507 190 L N 2.116 123.353 121.223 0.024 0.000 2.467 190 L HA 0.108 4.379 4.340 -0.114 0.000 0.270 190 L C 0.757 177.641 176.870 0.023 0.000 1.205 190 L CA -0.115 54.718 54.840 -0.012 0.000 0.828 190 L CB 0.509 42.569 42.059 0.003 0.000 1.101 190 L HN 0.492 nan 8.230 nan 0.000 0.479 191 K N 0.850 121.256 120.400 0.010 0.000 2.149 191 K HA 0.026 4.277 4.320 -0.114 0.000 0.245 191 K C 1.039 177.662 176.600 0.037 0.000 1.024 191 K CA -0.265 56.040 56.287 0.030 0.000 0.899 191 K CB 0.474 32.992 32.500 0.030 0.000 1.038 191 K HN 0.636 nan 8.250 nan 0.000 0.496 192 E N 0.737 120.959 120.200 0.037 0.000 2.418 192 E HA -0.156 4.126 4.350 -0.114 0.000 0.197 192 E C -0.050 176.567 176.600 0.030 0.000 1.026 192 E CA 1.019 57.439 56.400 0.033 0.000 0.862 192 E CB -0.035 29.683 29.700 0.029 0.000 0.799 192 E HN 0.562 nan 8.360 nan 0.000 0.518 193 D N 0.604 121.026 120.400 0.036 0.000 2.463 193 D HA -0.006 4.566 4.640 -0.114 0.000 0.224 193 D C 0.273 176.603 176.300 0.050 0.000 1.174 193 D CA -0.175 53.847 54.000 0.036 0.000 0.829 193 D CB 0.260 41.084 40.800 0.040 0.000 0.993 193 D HN 0.034 nan 8.370 nan 0.000 0.497 194 Q N 0.422 120.258 119.800 0.060 0.000 2.217 194 Q HA 0.132 4.403 4.340 -0.114 0.000 0.340 194 Q C 0.688 176.748 176.000 0.101 0.000 0.893 194 Q CA 0.095 55.966 55.803 0.113 0.000 1.142 194 Q CB 0.825 29.640 28.738 0.129 0.000 1.288 194 Q HN 0.351 nan 8.270 nan 0.000 0.426 195 T N -3.339 111.234 114.554 0.031 0.000 3.100 195 T HA -0.053 4.228 4.350 -0.114 0.000 0.253 195 T C 1.440 176.128 174.700 -0.021 0.000 1.118 195 T CA 0.497 62.611 62.100 0.022 0.000 1.058 195 T CB 0.160 69.035 68.868 0.013 0.000 0.953 195 T HN 0.429 nan 8.240 nan 0.000 0.515 196 E N 0.701 120.826 120.200 -0.125 0.000 2.268 196 E HA -0.183 4.099 4.350 -0.114 0.000 0.195 196 E C 0.670 177.122 176.600 -0.246 0.000 0.995 196 E CA 0.794 57.052 56.400 -0.236 0.000 0.836 196 E CB -0.537 28.930 29.700 -0.389 0.000 0.763 196 E HN 0.653 nan 8.360 nan 0.000 0.491 197 Y N 0.733 121.074 120.300 0.069 0.000 2.477 197 Y HA 0.228 4.711 4.550 -0.111 0.000 0.303 197 Y C 1.426 177.376 175.900 0.083 0.000 1.202 197 Y CA 0.249 58.416 58.100 0.112 0.000 1.282 197 Y CB 0.168 38.748 38.460 0.200 0.000 1.071 197 Y HN 0.029 nan 8.280 nan 0.000 0.510 198 L N -1.046 120.256 121.223 0.131 0.000 2.766 198 L HA 0.187 4.459 4.340 -0.114 0.000 0.242 198 L C 0.549 177.453 176.870 0.057 0.000 1.136 198 L CA -0.016 54.877 54.840 0.090 0.000 0.933 198 L CB 0.299 42.397 42.059 0.064 0.000 1.241 198 L HN -0.059 nan 8.230 nan 0.000 0.522 199 E N 1.700 121.923 120.200 0.039 0.000 2.338 199 E HA -0.007 4.274 4.350 -0.114 0.000 0.272 199 E C 0.794 177.416 176.600 0.037 0.000 1.029 199 E CA -0.018 56.397 56.400 0.024 0.000 0.872 199 E CB 1.204 30.904 29.700 -0.001 0.000 1.015 199 E HN 0.223 nan 8.360 nan 0.000 0.417 200 E N 3.982 124.202 120.200 0.034 0.000 2.110 200 E HA -0.245 4.037 4.350 -0.114 0.000 0.193 200 E C 1.531 178.149 176.600 0.031 0.000 0.988 200 E CA 0.719 57.141 56.400 0.037 0.000 0.804 200 E CB -0.022 29.698 29.700 0.034 0.000 0.745 200 E HN 0.271 nan 8.360 nan 0.000 0.458 201 R N 1.416 121.929 120.500 0.023 0.000 2.081 201 R HA -0.091 4.181 4.340 -0.114 0.000 0.235 201 R C 2.296 178.611 176.300 0.024 0.000 1.131 201 R CA 1.653 57.765 56.100 0.019 0.000 0.960 201 R CB -0.260 30.047 30.300 0.011 0.000 0.856 201 R HN 0.107 nan 8.270 nan 0.000 0.436 202 R N 0.379 120.894 120.500 0.025 0.000 2.093 202 R HA 0.092 4.364 4.340 -0.114 0.000 0.224 202 R C 2.288 178.633 176.300 0.076 0.000 1.101 202 R CA 1.067 57.188 56.100 0.035 0.000 0.979 202 R CB -0.446 29.849 30.300 -0.008 0.000 0.877 202 R HN 0.248 nan 8.270 nan 0.000 0.441 203 I N 0.741 121.358 120.570 0.079 0.000 2.226 203 I HA -0.269 3.833 4.170 -0.114 0.000 0.245 203 I C 2.024 178.163 176.117 0.036 0.000 1.100 203 I CA 1.452 62.795 61.300 0.073 0.000 1.374 203 I CB -0.222 37.815 38.000 0.062 0.000 1.057 203 I HN 0.118 nan 8.210 nan 0.000 0.413 204 K N 0.382 120.800 120.400 0.030 0.000 2.103 204 K HA -0.265 3.987 4.320 -0.114 0.000 0.207 204 K C 2.067 178.678 176.600 0.018 0.000 1.048 204 K CA 1.693 57.990 56.287 0.017 0.000 0.930 204 K CB -0.240 32.270 32.500 0.017 0.000 0.716 204 K HN 0.409 nan 8.250 nan 0.000 0.444 205 E N 1.361 121.581 120.200 0.033 0.000 2.047 205 E HA -0.170 4.112 4.350 -0.114 0.000 0.191 205 E C 2.156 178.794 176.600 0.064 0.000 0.987 205 E CA 1.185 57.610 56.400 0.041 0.000 0.799 205 E CB -0.032 29.696 29.700 0.046 0.000 0.752 205 E HN 0.392 nan 8.360 nan 0.000 0.449 206 I N -1.552 119.075 120.570 0.095 0.000 2.233 206 I HA -0.139 3.962 4.170 -0.114 0.000 0.243 206 I C 2.192 178.367 176.117 0.097 0.000 1.093 206 I CA 0.769 62.161 61.300 0.154 0.000 1.380 206 I CB -0.625 37.463 38.000 0.147 0.000 1.067 206 I HN -0.060 nan 8.210 nan 0.000 0.413 207 V N 1.627 121.546 119.914 0.008 0.000 2.469 207 V HA -0.260 3.792 4.120 -0.114 0.000 0.251 207 V C 2.732 178.787 176.094 -0.065 0.000 1.064 207 V CA 2.088 64.355 62.300 -0.055 0.000 1.066 207 V CB -0.926 30.853 31.823 -0.073 0.000 0.667 207 V HN 0.384 nan 8.190 nan 0.000 0.461 208 K N 0.651 121.030 120.400 -0.035 0.000 1.973 208 K HA -0.133 4.118 4.320 -0.114 0.000 0.212 208 K C 2.224 178.786 176.600 -0.064 0.000 1.047 208 K CA 1.560 57.818 56.287 -0.047 0.000 0.937 208 K CB -0.484 32.001 32.500 -0.025 0.000 0.721 208 K HN 0.252 nan 8.250 nan 0.000 0.440 209 K N -0.763 119.604 120.400 -0.056 0.000 2.211 209 K HA -0.135 4.117 4.320 -0.114 0.000 0.203 209 K C 1.129 177.580 176.600 -0.250 0.000 1.050 209 K CA 1.555 57.751 56.287 -0.152 0.000 0.945 209 K CB 0.015 32.396 32.500 -0.198 0.000 0.732 209 K HN 0.319 nan 8.250 nan 0.000 0.451 210 H N -2.257 116.784 119.070 -0.048 0.000 2.874 210 H HA 0.226 4.704 4.556 -0.130 0.000 0.264 210 H C -0.227 174.990 175.328 -0.186 0.000 1.007 210 H CA 0.023 56.053 56.048 -0.029 0.000 1.207 210 H CB 1.166 30.910 29.762 -0.031 0.000 1.487 210 H HN -0.081 nan 8.280 nan 0.000 0.505 211 S N 1.049 116.558 115.700 -0.318 0.000 2.598 211 S HA -0.009 4.393 4.470 -0.114 0.000 0.209 211 S C 0.676 174.868 174.600 -0.679 0.000 1.029 211 S CA -0.459 57.243 58.200 -0.830 0.000 1.172 211 S CB 0.515 63.425 63.200 -0.483 0.000 1.427 211 S HN 0.416 nan 8.310 nan 0.000 0.418 212 Q N 0.892 120.377 119.800 -0.525 0.000 2.280 212 Q HA 0.086 4.358 4.340 -0.114 0.000 0.202 212 Q C 0.467 176.366 176.000 -0.169 0.000 0.903 212 Q CA 0.168 55.815 55.803 -0.260 0.000 0.948 212 Q CB -0.716 27.957 28.738 -0.109 0.000 1.058 212 Q HN 0.703 nan 8.270 nan 0.000 0.493 213 F N -1.012 118.930 119.950 -0.013 0.000 2.695 213 F HA 0.437 4.913 4.527 -0.085 0.000 0.303 213 F C 0.360 176.153 175.800 -0.011 0.000 1.091 213 F CA -1.260 56.730 58.000 -0.017 0.000 1.300 213 F CB 0.080 39.069 39.000 -0.018 0.000 1.071 213 F HN -0.202 nan 8.300 nan 0.000 0.578 214 I N 2.036 122.556 120.570 -0.084 0.000 2.441 214 I HA 0.268 4.370 4.170 -0.114 0.000 0.287 214 I C 1.251 177.366 176.117 -0.003 0.000 1.049 214 I CA -0.577 60.741 61.300 0.029 0.000 1.381 214 I CB 0.872 38.855 38.000 -0.028 0.000 1.409 214 I HN 0.325 nan 8.210 nan 0.000 0.523 215 G N 6.519 115.286 108.800 -0.054 0.000 3.959 215 G HA2 0.294 4.186 3.960 -0.114 0.000 0.298 215 G HA3 0.294 4.186 3.960 -0.114 0.000 0.298 215 G C -0.517 174.048 174.900 -0.558 0.000 1.211 215 G CA 0.047 44.984 45.100 -0.272 0.000 1.001 215 G HN 0.454 nan 8.290 nan 0.000 0.561 216 Y N -0.049 120.254 120.300 0.005 0.000 2.421 216 Y HA 0.379 4.858 4.550 -0.118 0.000 0.339 216 Y C -2.200 173.708 175.900 0.013 0.000 0.996 216 Y CA -2.801 55.310 58.100 0.018 0.000 1.046 216 Y CB 2.461 40.933 38.460 0.020 0.000 1.226 216 Y HN -0.040 nan 8.280 nan 0.000 0.445 217 P HA 0.111 nan 4.420 nan 0.000 0.260 217 P C -0.412 176.945 177.300 0.096 0.000 1.207 217 P CA 0.580 63.751 63.100 0.118 0.000 0.780 217 P CB 0.352 32.131 31.700 0.132 0.000 0.789 218 I N 3.440 124.031 120.570 0.034 0.000 2.301 218 I HA 0.139 4.241 4.170 -0.114 0.000 0.292 218 I C 0.654 176.769 176.117 -0.003 0.000 1.046 218 I CA -0.019 61.270 61.300 -0.018 0.000 1.282 218 I CB 0.508 38.480 38.000 -0.047 0.000 1.409 218 I HN 0.157 nan 8.210 nan 0.000 0.484 219 T N 7.020 121.566 114.554 -0.015 0.000 2.867 219 T HA 0.424 4.705 4.350 -0.114 0.000 0.282 219 T C -0.343 174.366 174.700 0.014 0.000 1.000 219 T CA -0.458 61.669 62.100 0.046 0.000 1.042 219 T CB 1.869 70.822 68.868 0.141 0.000 0.973 219 T HN 0.204 nan 8.240 nan 0.000 0.465 220 L N 3.795 125.073 121.223 0.091 0.000 2.264 220 L HA 0.459 4.731 4.340 -0.114 0.000 0.289 220 L C -0.993 176.054 176.870 0.294 0.000 1.044 220 L CA -0.580 54.325 54.840 0.108 0.000 0.807 220 L CB 0.083 42.185 42.059 0.073 0.000 1.192 220 L HN 0.503 nan 8.230 nan 0.000 0.425 221 F N 5.815 125.764 119.950 -0.001 0.000 2.566 221 F HA 0.235 4.695 4.527 -0.111 0.000 0.349 221 F C 0.360 176.163 175.800 0.006 0.000 1.245 221 F CA -0.406 57.596 58.000 0.003 0.000 1.169 221 F CB 0.206 39.206 39.000 0.000 0.000 1.470 221 F HN 0.066 nan 8.300 nan 0.000 0.634 222 V N 3.419 123.421 119.914 0.147 0.000 2.509 222 V HA 0.219 4.271 4.120 -0.114 0.000 0.284 222 V C 0.394 176.512 176.094 0.042 0.000 1.047 222 V CA -0.393 61.956 62.300 0.080 0.000 0.952 222 V CB 1.774 33.632 31.823 0.059 0.000 0.988 222 V HN 0.652 nan 8.190 nan 0.000 0.469 223 E N 3.498 123.721 120.200 0.038 0.000 2.950 223 E HA 0.873 5.155 4.350 -0.114 0.000 0.234 223 E C -0.185 176.423 176.600 0.013 0.000 0.936 223 E CA 0.005 56.418 56.400 0.022 0.000 1.114 223 E CB 1.480 31.199 29.700 0.031 0.000 1.555 223 E HN 0.745 nan 8.360 nan 0.000 0.488 224 K N 0.000 120.406 120.400 0.010 0.000 2.780 224 K HA 0.000 4.252 4.320 -0.114 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