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 1nik_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.006 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 Q N 0.606 120.403 119.800 -0.004 0.000 0.736 3 Q HA -0.212 4.128 4.340 -0.000 0.000 0.306 3 Q C -0.803 175.196 176.000 -0.001 0.000 1.069 3 Q CA 1.027 56.829 55.803 -0.002 0.000 0.463 3 Q CB -1.110 27.628 28.738 -0.001 0.000 5.195 3 Q HN -0.067 nan 8.270 nan 0.000 0.371 4 E N 0.185 120.386 120.200 0.001 0.000 2.437 4 E HA 0.093 4.443 4.350 -0.000 0.000 0.189 4 E C 0.894 177.497 176.600 0.005 0.000 1.054 4 E CA 0.386 56.787 56.400 0.003 0.000 0.874 4 E CB -0.315 29.387 29.700 0.003 0.000 1.011 4 E HN 0.453 nan 8.360 nan 0.000 0.474 5 N N 1.317 120.020 118.700 0.004 0.000 2.250 5 N HA -0.157 4.583 4.740 -0.000 0.000 0.181 5 N C 1.632 177.147 175.510 0.008 0.000 1.017 5 N CA 0.779 53.834 53.050 0.007 0.000 0.866 5 N CB 0.378 38.868 38.487 0.005 0.000 0.985 5 N HN 0.035 nan 8.380 nan 0.000 0.429 6 E N 1.529 121.730 120.200 0.002 0.000 2.085 6 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 6 E C 2.137 178.737 176.600 0.001 0.000 0.994 6 E CA 1.491 57.889 56.400 -0.003 0.000 0.801 6 E CB -0.204 29.490 29.700 -0.011 0.000 0.743 6 E HN 0.539 nan 8.360 nan 0.000 0.453 7 R N 0.005 120.509 120.500 0.006 0.000 2.062 7 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 7 R C 2.132 178.441 176.300 0.016 0.000 1.125 7 R CA 1.400 57.507 56.100 0.012 0.000 0.966 7 R CB -0.834 29.471 30.300 0.009 0.000 0.861 7 R HN 0.052 nan 8.270 nan 0.000 0.433 8 N N 0.917 119.625 118.700 0.014 0.000 2.586 8 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 8 N C 1.250 176.774 175.510 0.024 0.000 1.085 8 N CA 1.025 54.084 53.050 0.016 0.000 0.921 8 N CB 0.087 38.584 38.487 0.016 0.000 0.954 8 N HN 0.490 nan 8.380 nan 0.000 0.448 9 I N -1.283 119.303 120.570 0.027 0.000 2.947 9 I HA -0.068 4.102 4.170 -0.000 0.000 0.263 9 I C 2.160 178.288 176.117 0.019 0.000 1.130 9 I CA 0.064 61.386 61.300 0.036 0.000 1.448 9 I CB -0.463 37.569 38.000 0.054 0.000 1.222 9 I HN -0.042 nan 8.210 nan 0.000 0.453 10 S N 0.968 116.692 115.700 0.040 0.000 2.441 10 S HA -0.211 4.259 4.470 -0.000 0.000 0.242 10 S C 2.078 176.759 174.600 0.134 0.000 1.018 10 S CA 1.684 59.961 58.200 0.129 0.000 0.988 10 S CB -0.194 63.064 63.200 0.097 0.000 0.778 10 S HN 0.307 nan 8.310 nan 0.000 0.498 11 R N -0.218 120.307 120.500 0.041 0.000 2.052 11 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 11 R C 2.260 178.538 176.300 -0.037 0.000 1.149 11 R CA 1.123 57.220 56.100 -0.005 0.000 0.962 11 R CB -0.812 29.485 30.300 -0.005 0.000 0.856 11 R HN 0.320 nan 8.270 nan 0.000 0.433 12 L N 0.842 122.052 121.223 -0.021 0.000 2.189 12 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 12 L C 1.952 178.728 176.870 -0.156 0.000 1.097 12 L CA 1.576 56.402 54.840 -0.024 0.000 0.764 12 L CB -0.507 41.565 42.059 0.022 0.000 0.900 12 L HN 0.312 nan 8.230 nan 0.000 0.436 13 W N 0.587 121.559 121.300 -0.548 0.000 2.378 13 W HA -0.142 4.518 4.660 0.000 0.000 0.313 13 W C 2.585 178.873 176.519 -0.386 0.000 1.197 13 W CA 1.748 58.517 57.345 -0.959 0.000 1.304 13 W CB -0.397 28.510 29.460 -0.921 0.000 1.148 13 W HN 0.012 nan 8.180 nan 0.000 0.494 14 R N 0.273 120.454 120.500 -0.532 0.000 2.070 14 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 14 R C 2.473 178.587 176.300 -0.310 0.000 1.137 14 R CA 1.764 57.495 56.100 -0.614 0.000 0.945 14 R CB -1.294 28.773 30.300 -0.389 0.000 0.845 14 R HN 0.255 nan 8.270 nan 0.000 0.430 15 A N 1.242 123.978 122.820 -0.139 0.000 1.927 15 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 15 A C 1.943 179.561 177.584 0.056 0.000 1.185 15 A CA 1.507 53.536 52.037 -0.013 0.000 0.639 15 A CB -0.720 18.322 19.000 0.069 0.000 0.820 15 A HN 0.323 nan 8.150 nan 0.000 0.451 16 F N 0.433 120.310 119.950 -0.121 0.000 1.997 16 F HA -0.201 4.326 4.527 0.000 0.000 0.296 16 F C 2.415 178.125 175.800 -0.150 0.000 1.160 16 F CA 2.179 60.125 58.000 -0.090 0.000 1.176 16 F CB -0.754 38.122 39.000 -0.208 0.000 0.964 16 F HN 0.304 nan 8.300 nan 0.000 0.484 17 R N -0.429 119.939 120.500 -0.220 0.000 2.196 17 R HA -0.257 4.083 4.340 -0.000 0.000 0.259 17 R C 1.962 178.123 176.300 -0.232 0.000 1.154 17 R CA 2.633 58.556 56.100 -0.296 0.000 0.976 17 R CB -1.049 28.982 30.300 -0.447 0.000 0.888 17 R HN 0.392 nan 8.270 nan 0.000 0.453 18 T N -0.006 114.438 114.554 -0.183 0.000 2.770 18 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 18 T C 1.746 176.381 174.700 -0.108 0.000 1.039 18 T CA 1.397 63.435 62.100 -0.103 0.000 1.142 18 T CB -0.074 68.758 68.868 -0.060 0.000 0.868 18 T HN 0.108 nan 8.240 nan 0.000 0.435 19 V N 1.643 121.477 119.914 -0.134 0.000 2.867 19 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 19 V C 2.433 178.416 176.094 -0.185 0.000 1.099 19 V CA 1.254 63.456 62.300 -0.164 0.000 1.122 19 V CB -0.521 31.229 31.823 -0.122 0.000 0.708 19 V HN 0.336 nan 8.190 nan 0.000 0.490 20 K N 0.149 120.391 120.400 -0.263 0.000 2.067 20 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 20 K C 2.099 178.623 176.600 -0.127 0.000 1.048 20 K CA 1.042 57.188 56.287 -0.235 0.000 0.954 20 K CB -0.187 32.086 32.500 -0.379 0.000 0.737 20 K HN 0.554 nan 8.250 nan 0.000 0.444 21 E N 1.029 121.163 120.200 -0.110 0.000 2.058 21 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 21 E C 2.042 178.612 176.600 -0.051 0.000 0.997 21 E CA 1.425 57.801 56.400 -0.041 0.000 0.801 21 E CB -0.211 29.488 29.700 -0.002 0.000 0.746 21 E HN 0.190 nan 8.360 nan 0.000 0.450 22 M N 0.866 120.385 119.600 -0.134 0.000 2.082 22 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 22 M C 2.247 178.376 176.300 -0.286 0.000 1.071 22 M CA 1.723 56.774 55.300 -0.415 0.000 1.103 22 M CB -0.126 32.157 32.600 -0.530 0.000 1.307 22 M HN -0.003 nan 8.290 nan 0.000 0.409 23 V N 1.361 121.173 119.914 -0.171 0.000 2.332 23 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 23 V C 2.404 178.556 176.094 0.097 0.000 1.055 23 V CA 2.428 64.714 62.300 -0.023 0.000 1.038 23 V CB -1.276 30.496 31.823 -0.086 0.000 0.651 23 V HN 0.664 nan 8.190 nan 0.000 0.450 24 K N 0.273 120.686 120.400 0.021 0.000 2.057 24 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 24 K C 1.650 178.243 176.600 -0.011 0.000 1.049 24 K CA 2.142 58.439 56.287 0.017 0.000 0.931 24 K CB -0.426 32.058 32.500 -0.027 0.000 0.714 24 K HN 0.390 nan 8.250 nan 0.000 0.440 25 D N 1.042 121.429 120.400 -0.020 0.000 2.117 25 D HA -0.100 4.539 4.640 -0.000 0.000 0.198 25 D C 2.011 178.265 176.300 -0.076 0.000 0.982 25 D CA 0.969 54.963 54.000 -0.010 0.000 0.828 25 D CB -0.172 40.675 40.800 0.078 0.000 0.967 25 D HN 0.295 nan 8.370 nan 0.000 0.464 26 R N 0.003 120.432 120.500 -0.119 0.000 2.200 26 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 26 R C 0.805 176.869 176.300 -0.395 0.000 1.127 26 R CA 1.014 56.995 56.100 -0.200 0.000 0.989 26 R CB -0.064 30.179 30.300 -0.095 0.000 0.869 26 R HN 0.208 nan 8.270 nan 0.000 0.459 27 G N -0.133 108.454 108.800 -0.354 0.000 2.978 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 27 G C -0.980 173.526 174.900 -0.656 0.000 1.038 27 G CA -0.857 43.978 45.100 -0.442 0.000 1.103 27 G HN 0.222 nan 8.290 nan 0.000 0.574 28 Y N -0.918 119.361 120.300 -0.035 0.000 2.544 28 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 28 Y C 0.058 176.002 175.900 0.072 0.000 1.062 28 Y CA -1.401 56.708 58.100 0.016 0.000 1.023 28 Y CB 1.687 40.127 38.460 -0.033 0.000 1.308 28 Y HN 0.370 nan 8.280 nan 0.000 0.457 29 F N 5.120 125.172 119.950 0.169 0.000 2.502 29 F HA 0.529 5.056 4.527 -0.000 0.000 0.371 29 F C -0.666 175.207 175.800 0.122 0.000 1.083 29 F CA -0.154 57.914 58.000 0.114 0.000 1.174 29 F CB -0.090 38.969 39.000 0.097 0.000 1.096 29 F HN 0.251 nan 8.300 nan 0.000 0.545 30 I N 6.466 126.700 120.570 -0.560 0.000 2.586 30 I HA 0.062 4.232 4.170 -0.000 0.000 0.281 30 I C -0.165 175.655 176.117 -0.495 0.000 1.145 30 I CA -0.794 60.258 61.300 -0.412 0.000 1.073 30 I CB 1.700 39.634 38.000 -0.111 0.000 1.238 30 I HN 0.607 nan 8.210 nan 0.000 0.461 31 T N 0.771 114.992 114.554 -0.556 0.000 2.836 31 T HA -0.151 4.199 4.350 -0.000 0.000 0.343 31 T C 0.882 175.487 174.700 -0.158 0.000 1.081 31 T CA 0.242 62.156 62.100 -0.311 0.000 1.126 31 T CB 1.115 69.914 68.868 -0.116 0.000 1.060 31 T HN 0.663 nan 8.240 nan 0.000 0.536 32 Q N 0.905 120.651 119.800 -0.091 0.000 2.119 32 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 32 Q C 2.152 178.143 176.000 -0.015 0.000 0.972 32 Q CA 2.004 57.781 55.803 -0.043 0.000 0.847 32 Q CB -0.292 28.435 28.738 -0.018 0.000 0.903 32 Q HN 0.893 nan 8.270 nan 0.000 0.433 33 E N 0.356 120.556 120.200 0.001 0.000 2.012 33 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 33 E C 1.871 178.498 176.600 0.045 0.000 1.007 33 E CA 1.310 57.729 56.400 0.031 0.000 0.816 33 E CB -0.318 29.407 29.700 0.042 0.000 0.762 33 E HN 0.540 nan 8.360 nan 0.000 0.451 34 E N 0.679 120.897 120.200 0.030 0.000 2.284 34 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 34 E C 1.803 178.424 176.600 0.035 0.000 1.008 34 E CA 1.073 57.500 56.400 0.046 0.000 0.829 34 E CB 0.181 29.887 29.700 0.010 0.000 0.744 34 E HN 0.072 nan 8.360 nan 0.000 0.491 35 V N 0.479 120.393 119.914 -0.001 0.000 2.374 35 V HA -0.096 4.024 4.120 -0.000 0.000 0.241 35 V C 1.384 177.500 176.094 0.036 0.000 1.034 35 V CA 1.346 63.631 62.300 -0.024 0.000 1.037 35 V CB -0.233 31.562 31.823 -0.046 0.000 0.682 35 V HN 0.167 nan 8.190 nan 0.000 0.463 36 E N 0.961 121.193 120.200 0.054 0.000 2.352 36 E HA 0.000 4.350 4.350 -0.000 0.000 0.197 36 E C 0.133 176.837 176.600 0.173 0.000 1.224 36 E CA -0.254 56.203 56.400 0.094 0.000 1.118 36 E CB -0.235 29.504 29.700 0.066 0.000 1.198 36 E HN 0.288 nan 8.360 nan 0.000 0.454 37 L N 2.899 124.261 121.223 0.231 0.000 2.530 37 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 37 L C -2.074 175.059 176.870 0.438 0.000 1.141 37 L CA -1.496 53.528 54.840 0.307 0.000 0.905 37 L CB 0.148 42.433 42.059 0.377 0.000 1.202 37 L HN -0.087 nan 8.230 nan 0.000 0.473 38 P HA -0.097 nan 4.420 nan 0.000 0.270 38 P C 0.670 177.814 177.300 -0.259 0.000 1.223 38 P CA -0.333 62.819 63.100 0.088 0.000 0.785 38 P CB 0.855 32.564 31.700 0.015 0.000 0.923 39 L N 1.564 122.235 121.223 -0.920 0.000 2.046 39 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 39 L C 2.403 178.992 176.870 -0.468 0.000 1.077 39 L CA 1.881 55.955 54.840 -1.277 0.000 0.747 39 L CB -1.149 40.051 42.059 -1.432 0.000 0.896 39 L HN 0.376 nan 8.230 nan 0.000 0.432 40 E N 0.139 120.156 120.200 -0.304 0.000 2.021 40 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 40 E C 1.830 178.381 176.600 -0.082 0.000 1.015 40 E CA 2.283 58.592 56.400 -0.152 0.000 0.824 40 E CB -0.279 29.355 29.700 -0.110 0.000 0.762 40 E HN 0.633 nan 8.360 nan 0.000 0.454 41 D N -0.627 119.744 120.400 -0.048 0.000 2.221 41 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 41 D C 1.609 177.938 176.300 0.048 0.000 0.982 41 D CA 0.739 54.743 54.000 0.007 0.000 0.857 41 D CB -0.248 40.578 40.800 0.043 0.000 0.934 41 D HN 0.157 nan 8.370 nan 0.000 0.475 42 F N 1.399 121.278 119.950 -0.118 0.000 2.206 42 F HA -0.056 4.471 4.527 0.000 0.000 0.298 42 F C 1.759 177.527 175.800 -0.054 0.000 1.090 42 F CA 1.101 59.049 58.000 -0.087 0.000 1.323 42 F CB 0.150 39.013 39.000 -0.228 0.000 1.028 42 F HN -0.218 nan 8.300 nan 0.000 0.492 43 K N 0.187 120.605 120.400 0.029 0.000 2.097 43 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 43 K C 2.030 178.565 176.600 -0.108 0.000 1.050 43 K CA 1.013 57.276 56.287 -0.041 0.000 0.938 43 K CB -0.446 32.043 32.500 -0.019 0.000 0.718 43 K HN 0.269 nan 8.250 nan 0.000 0.442 44 A N 1.170 123.936 122.820 -0.090 0.000 2.248 44 A HA -0.105 4.215 4.320 -0.000 0.000 0.210 44 A C 1.800 179.294 177.584 -0.151 0.000 1.174 44 A CA 1.166 53.144 52.037 -0.099 0.000 0.750 44 A CB -0.162 18.798 19.000 -0.067 0.000 0.780 44 A HN 0.223 nan 8.150 nan 0.000 0.478 45 K N -2.962 117.309 120.400 -0.216 0.000 2.550 45 K HA 0.186 4.506 4.320 -0.000 0.000 0.205 45 K C 0.142 176.356 176.600 -0.643 0.000 1.429 45 K CA 0.209 56.262 56.287 -0.389 0.000 0.997 45 K CB 0.519 32.794 32.500 -0.375 0.000 1.328 45 K HN 0.355 nan 8.250 nan 0.000 0.546 46 Y N -0.278 119.660 120.300 -0.603 0.000 2.527 46 Y HA 0.298 4.848 4.550 0.000 0.000 0.247 46 Y C 0.705 176.360 175.900 -0.407 0.000 1.138 46 Y CA -0.858 56.883 58.100 -0.597 0.000 1.228 46 Y CB 0.163 38.041 38.460 -0.970 0.000 1.252 46 Y HN -0.020 nan 8.280 nan 0.000 0.531 47 C N 0.895 120.081 119.300 -0.191 0.000 2.596 47 C HA 0.375 4.835 4.460 -0.000 0.000 0.372 47 C C 0.716 175.649 174.990 -0.094 0.000 1.881 47 C CA -0.287 58.669 59.018 -0.105 0.000 1.902 47 C CB 0.688 28.386 27.740 -0.070 0.000 1.922 47 C HN 0.542 nan 8.230 nan 0.000 0.495 48 D N -0.783 119.579 120.400 -0.062 0.000 2.758 48 D HA 0.175 4.815 4.640 -0.000 0.000 0.262 48 D C 0.765 177.037 176.300 -0.047 0.000 1.113 48 D CA 0.166 54.133 54.000 -0.055 0.000 1.114 48 D CB 0.598 41.375 40.800 -0.038 0.000 1.363 48 D HN 0.491 nan 8.370 nan 0.000 0.617 49 S N -0.759 114.918 115.700 -0.038 0.000 2.419 49 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 49 S C 1.808 176.392 174.600 -0.026 0.000 1.016 49 S CA 1.127 59.308 58.200 -0.033 0.000 0.974 49 S CB -0.391 62.793 63.200 -0.027 0.000 0.786 49 S HN 0.450 nan 8.310 nan 0.000 0.492 50 M N 1.328 120.915 119.600 -0.023 0.000 2.486 50 M HA 0.360 4.840 4.480 -0.000 0.000 0.264 50 M C 1.383 177.672 176.300 -0.017 0.000 1.125 50 M CA 1.026 56.316 55.300 -0.017 0.000 1.144 50 M CB 0.018 32.610 32.600 -0.012 0.000 1.353 50 M HN 0.544 nan 8.290 nan 0.000 0.466 51 G N 0.602 109.390 108.800 -0.020 0.000 2.164 51 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.154 51 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.154 51 G C -0.102 174.794 174.900 -0.008 0.000 1.014 51 G CA -0.393 44.697 45.100 -0.017 0.000 0.683 51 G HN 0.421 nan 8.290 nan 0.000 0.500 52 R N 1.250 121.745 120.500 -0.008 0.000 2.532 52 R HA 0.520 4.860 4.340 -0.000 0.000 0.295 52 R C -2.414 173.885 176.300 -0.003 0.000 0.968 52 R CA -1.877 54.224 56.100 0.001 0.000 0.916 52 R CB 1.954 32.255 30.300 0.002 0.000 1.124 52 R HN 0.121 nan 8.270 nan 0.000 0.463 53 P HA -0.050 nan 4.420 nan 0.000 0.269 53 P C -0.942 176.351 177.300 -0.012 0.000 1.209 53 P CA -0.034 63.069 63.100 0.006 0.000 0.776 53 P CB 0.869 32.605 31.700 0.059 0.000 0.876 54 Q N 2.752 122.530 119.800 -0.037 0.000 2.721 54 Q HA 0.189 4.529 4.340 -0.000 0.000 0.257 54 Q C 1.339 177.326 176.000 -0.021 0.000 1.070 54 Q CA -0.423 55.364 55.803 -0.026 0.000 0.910 54 Q CB 0.792 29.503 28.738 -0.045 0.000 1.163 54 Q HN 0.473 nan 8.270 nan 0.000 0.501 55 R N 0.563 121.057 120.500 -0.011 0.000 2.119 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 55 R C 1.434 177.761 176.300 0.044 0.000 1.146 55 R CA 1.479 57.567 56.100 -0.020 0.000 0.962 55 R CB 0.121 30.451 30.300 0.050 0.000 0.863 55 R HN 0.295 nan 8.270 nan 0.000 0.442 56 K N 0.215 120.664 120.400 0.083 0.000 2.442 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 56 K C 1.885 178.558 176.600 0.122 0.000 1.044 56 K CA 0.843 57.208 56.287 0.129 0.000 0.948 56 K CB -0.044 32.524 32.500 0.113 0.000 0.762 56 K HN 0.272 nan 8.250 nan 0.000 0.472 57 M N 0.011 119.650 119.600 0.065 0.000 2.514 57 M HA -0.002 4.478 4.480 -0.000 0.000 0.258 57 M C 1.603 177.962 176.300 0.098 0.000 1.119 57 M CA 0.859 56.175 55.300 0.028 0.000 1.111 57 M CB 0.223 32.778 32.600 -0.075 0.000 1.390 57 M HN 0.111 nan 8.290 nan 0.000 0.475 58 M N -0.346 119.338 119.600 0.139 0.000 2.115 58 M HA 0.011 4.491 4.480 -0.000 0.000 0.261 58 M C 0.745 177.216 176.300 0.285 0.000 1.079 58 M CA 0.345 55.724 55.300 0.132 0.000 1.143 58 M CB -0.426 31.817 32.600 -0.594 0.000 1.332 58 M HN 0.000 nan 8.290 nan 0.000 0.421 59 S N 2.545 118.438 115.700 0.322 0.000 4.004 59 S HA -0.087 4.383 4.470 -0.000 0.000 0.480 59 S C -0.372 174.243 174.600 0.025 0.000 1.098 59 S CA 0.419 58.744 58.200 0.209 0.000 1.033 59 S CB -1.233 62.090 63.200 0.205 0.000 0.714 59 S HN 0.364 nan 8.310 nan 0.000 0.501 60 F N 0.465 120.139 119.950 -0.460 0.000 2.640 60 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 60 F C -0.505 174.989 175.800 -0.510 0.000 1.077 60 F CA -1.490 56.317 58.000 -0.323 0.000 0.965 60 F CB 1.518 40.529 39.000 0.017 0.000 1.351 60 F HN 0.369 nan 8.300 nan 0.000 0.487 61 Q N 1.888 121.588 119.800 -0.167 0.000 2.342 61 Q HA 0.758 5.098 4.340 -0.000 0.000 0.267 61 Q C -1.862 173.994 176.000 -0.240 0.000 1.038 61 Q CA -1.071 54.642 55.803 -0.150 0.000 0.832 61 Q CB 2.184 31.155 28.738 0.388 0.000 1.323 61 Q HN 1.080 nan 8.270 nan 0.000 0.448 62 A N 3.865 126.435 122.820 -0.416 0.000 2.449 62 A HA 0.670 4.990 4.320 -0.000 0.000 0.302 62 A C -1.313 176.143 177.584 -0.214 0.000 1.048 62 A CA -0.801 51.093 52.037 -0.238 0.000 0.708 62 A CB 1.634 20.436 19.000 -0.330 0.000 1.274 62 A HN 0.838 nan 8.150 nan 0.000 0.410 63 N N 0.770 119.502 118.700 0.054 0.000 2.362 63 N HA 0.561 5.301 4.740 -0.000 0.000 0.299 63 N C -3.006 172.755 175.510 0.418 0.000 1.170 63 N CA -1.501 51.660 53.050 0.185 0.000 0.825 63 N CB 1.878 40.460 38.487 0.159 0.000 1.299 63 N HN 0.271 nan 8.380 nan 0.000 0.502 64 P HA -0.009 nan 4.420 nan 0.000 0.265 64 P C 0.157 177.555 177.300 0.163 0.000 1.193 64 P CA 0.150 63.391 63.100 0.235 0.000 0.765 64 P CB 0.222 31.997 31.700 0.124 0.000 0.823 65 T N -0.609 114.022 114.554 0.128 0.000 2.766 65 T HA 0.114 4.464 4.350 -0.000 0.000 0.295 65 T C 0.973 175.716 174.700 0.071 0.000 1.024 65 T CA -0.252 61.926 62.100 0.130 0.000 1.018 65 T CB 0.488 69.456 68.868 0.167 0.000 1.002 65 T HN 0.366 nan 8.240 nan 0.000 0.532 66 E N -0.475 119.753 120.200 0.047 0.000 2.435 66 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 66 E C 1.866 178.496 176.600 0.050 0.000 1.029 66 E CA 0.262 56.685 56.400 0.039 0.000 0.865 66 E CB 0.099 29.809 29.700 0.017 0.000 0.833 66 E HN 0.862 nan 8.360 nan 0.000 0.510 67 E N 0.404 120.640 120.200 0.060 0.000 2.216 67 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 67 E C 1.537 178.187 176.600 0.083 0.000 0.988 67 E CA 0.684 57.124 56.400 0.067 0.000 0.834 67 E CB 0.283 30.027 29.700 0.073 0.000 0.772 67 E HN 0.022 nan 8.360 nan 0.000 0.479 68 S N 0.618 116.362 115.700 0.073 0.000 2.371 68 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 68 S C 1.908 176.607 174.600 0.165 0.000 1.036 68 S CA 0.535 58.788 58.200 0.089 0.000 0.965 68 S CB -0.112 63.048 63.200 -0.067 0.000 0.845 68 S HN 0.283 nan 8.310 nan 0.000 0.475 69 I N 1.820 122.452 120.570 0.103 0.000 2.423 69 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 69 I C 2.586 178.760 176.117 0.096 0.000 1.151 69 I CA 0.826 62.191 61.300 0.107 0.000 1.421 69 I CB -0.437 37.607 38.000 0.073 0.000 1.079 69 I HN 0.296 nan 8.210 nan 0.000 0.431 70 S N 0.801 116.551 115.700 0.085 0.000 2.370 70 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 70 S C 2.047 176.669 174.600 0.037 0.000 1.033 70 S CA 1.627 59.859 58.200 0.054 0.000 1.011 70 S CB 0.028 63.259 63.200 0.052 0.000 0.852 70 S HN 0.417 nan 8.310 nan 0.000 0.457 71 K N -0.999 119.447 120.400 0.075 0.000 2.141 71 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 71 K C -0.364 176.110 176.600 -0.211 0.000 1.045 71 K CA 0.498 56.739 56.287 -0.076 0.000 0.971 71 K CB 0.112 32.578 32.500 -0.057 0.000 0.795 71 K HN 0.326 nan 8.250 nan 0.000 0.459 72 F N 1.213 121.155 119.950 -0.012 0.000 2.334 72 F HA 0.298 4.825 4.527 -0.000 0.000 0.343 72 F C -2.123 173.674 175.800 -0.006 0.000 1.136 72 F CA -2.693 55.299 58.000 -0.013 0.000 1.237 72 F CB 1.026 40.008 39.000 -0.031 0.000 1.525 72 F HN -0.091 nan 8.300 nan 0.000 0.528 73 P HA -0.174 nan 4.420 nan 0.000 0.214 73 P C 1.507 178.864 177.300 0.093 0.000 1.163 73 P CA 1.420 64.572 63.100 0.087 0.000 0.883 73 P CB 0.346 32.074 31.700 0.046 0.000 0.788 74 D N -1.002 119.452 120.400 0.090 0.000 2.228 74 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 74 D C 1.056 177.416 176.300 0.100 0.000 0.988 74 D CA 0.621 54.672 54.000 0.084 0.000 0.864 74 D CB -0.361 40.485 40.800 0.077 0.000 0.928 74 D HN 0.199 nan 8.370 nan 0.000 0.469 75 M N 0.262 119.937 119.600 0.127 0.000 2.248 75 M HA 0.246 4.726 4.480 -0.000 0.000 0.345 75 M C 0.512 176.881 176.300 0.114 0.000 1.243 75 M CA 0.449 55.811 55.300 0.104 0.000 1.090 75 M CB 0.856 33.479 32.600 0.038 0.000 1.683 75 M HN -0.042 nan 8.290 nan 0.000 0.450 76 G N 2.513 111.402 108.800 0.149 0.000 3.214 76 G HA2 0.417 4.377 3.960 -0.000 0.000 0.188 76 G HA3 0.417 4.377 3.960 -0.000 0.000 0.188 76 G C -1.164 173.869 174.900 0.221 0.000 1.126 76 G CA -0.615 44.586 45.100 0.168 0.000 0.796 76 G HN 0.692 nan 8.290 nan 0.000 0.631 77 S N -0.530 115.278 115.700 0.181 0.000 2.566 77 S HA 0.376 4.846 4.470 -0.000 0.000 0.280 77 S C -0.270 174.314 174.600 -0.027 0.000 1.343 77 S CA 0.127 58.414 58.200 0.146 0.000 1.036 77 S CB 0.639 64.061 63.200 0.370 0.000 0.866 77 S HN 0.609 nan 8.310 nan 0.000 0.526 78 L N 2.559 123.598 121.223 -0.307 0.000 2.464 78 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 78 L C -1.706 174.800 176.870 -0.607 0.000 0.965 78 L CA -0.564 53.974 54.840 -0.504 0.000 0.833 78 L CB 1.347 42.899 42.059 -0.845 0.000 1.296 78 L HN 0.821 nan 8.230 nan 0.000 0.405 79 W N 6.743 127.563 121.300 -0.800 0.000 2.587 79 W HA 0.674 5.334 4.660 -0.000 0.000 0.324 79 W C -1.960 174.345 176.519 -0.357 0.000 1.040 79 W CA -0.655 56.279 57.345 -0.686 0.000 1.222 79 W CB 1.972 30.972 29.460 -0.768 0.000 1.381 79 W HN 0.260 nan 8.180 nan 0.000 0.483 80 V N 4.788 124.017 119.914 -1.142 0.000 2.407 80 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 80 V C -0.547 175.049 176.094 -0.831 0.000 1.018 80 V CA -0.688 61.115 62.300 -0.829 0.000 0.842 80 V CB 1.408 32.828 31.823 -0.673 0.000 0.996 80 V HN 0.587 nan 8.190 nan 0.000 0.426 81 E N 4.003 123.905 120.200 -0.496 0.000 2.246 81 E HA 0.614 4.964 4.350 -0.000 0.000 0.266 81 E C -1.749 174.768 176.600 -0.138 0.000 0.880 81 E CA -0.647 55.666 56.400 -0.145 0.000 0.762 81 E CB 1.505 31.323 29.700 0.196 0.000 1.180 81 E HN 0.464 nan 8.360 nan 0.000 0.416 82 F N 2.905 122.820 119.950 -0.059 0.000 2.404 82 F HA 0.325 4.852 4.527 0.000 0.000 0.339 82 F C 0.442 176.195 175.800 -0.078 0.000 1.105 82 F CA -1.017 56.928 58.000 -0.091 0.000 1.087 82 F CB 1.097 40.086 39.000 -0.017 0.000 1.143 82 F HN 0.407 nan 8.300 nan 0.000 0.491 83 C N 3.872 123.150 119.300 -0.036 0.000 2.435 83 C HA 0.241 4.701 4.460 -0.000 0.000 0.375 83 C C 1.544 176.567 174.990 0.053 0.000 1.281 83 C CA -0.419 58.593 59.018 -0.011 0.000 1.963 83 C CB -0.277 27.359 27.740 -0.173 0.000 2.490 83 C HN 0.877 nan 8.230 nan 0.000 0.557 84 D N 1.915 122.365 120.400 0.083 0.000 2.317 84 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 84 D C 0.399 176.734 176.300 0.058 0.000 0.966 84 D CA 0.855 54.897 54.000 0.069 0.000 0.876 84 D CB 0.248 41.091 40.800 0.071 0.000 0.927 84 D HN 0.747 nan 8.370 nan 0.000 0.519 85 E N 0.581 120.819 120.200 0.062 0.000 2.089 85 E HA 0.121 4.471 4.350 -0.000 0.000 0.284 85 E C -1.654 174.976 176.600 0.050 0.000 1.023 85 E CA -1.633 54.802 56.400 0.059 0.000 0.819 85 E CB 1.621 31.367 29.700 0.076 0.000 1.076 85 E HN -0.016 nan 8.360 nan 0.000 0.396 86 P HA -0.244 nan 4.420 nan 0.000 0.218 86 P C 0.347 177.679 177.300 0.053 0.000 1.165 86 P CA 1.301 64.426 63.100 0.043 0.000 0.922 86 P CB 0.244 31.966 31.700 0.037 0.000 0.794 87 S N -0.523 115.209 115.700 0.052 0.000 2.532 87 S HA 0.283 4.753 4.470 -0.000 0.000 0.318 87 S C -0.397 174.239 174.600 0.061 0.000 1.083 87 S CA -0.834 57.399 58.200 0.055 0.000 1.131 87 S CB -0.367 62.861 63.200 0.045 0.000 0.973 87 S HN -0.247 nan 8.310 nan 0.000 0.468 88 V N 5.125 125.079 119.914 0.068 0.000 2.557 88 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 88 V C 1.388 177.540 176.094 0.096 0.000 1.026 88 V CA 0.474 62.840 62.300 0.109 0.000 1.137 88 V CB 0.255 32.178 31.823 0.167 0.000 0.917 88 V HN 0.869 nan 8.190 nan 0.000 0.484 89 G N 2.808 111.668 108.800 0.099 0.000 2.400 89 G HA2 0.392 4.352 3.960 -0.000 0.000 0.301 89 G HA3 0.392 4.352 3.960 -0.000 0.000 0.301 89 G C 0.896 175.841 174.900 0.076 0.000 1.154 89 G CA -0.083 45.061 45.100 0.074 0.000 0.852 89 G HN 0.687 nan 8.290 nan 0.000 0.511 90 V N 1.648 121.595 119.914 0.054 0.000 2.527 90 V HA -0.186 3.934 4.120 -0.000 0.000 0.255 90 V C 2.471 178.592 176.094 0.045 0.000 1.081 90 V CA 2.409 64.736 62.300 0.045 0.000 1.092 90 V CB -0.396 31.446 31.823 0.031 0.000 0.673 90 V HN 0.790 nan 8.190 nan 0.000 0.470 91 K N -0.785 119.644 120.400 0.049 0.000 2.228 91 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 91 K C 1.972 178.610 176.600 0.062 0.000 1.051 91 K CA 1.608 57.923 56.287 0.047 0.000 0.960 91 K CB -0.158 32.368 32.500 0.044 0.000 0.743 91 K HN 0.624 nan 8.250 nan 0.000 0.458 92 T N 0.907 115.512 114.554 0.084 0.000 2.942 92 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 92 T C 1.643 176.404 174.700 0.101 0.000 1.062 92 T CA 0.693 62.864 62.100 0.118 0.000 1.139 92 T CB -0.059 68.910 68.868 0.168 0.000 0.883 92 T HN 0.080 nan 8.240 nan 0.000 0.468 93 M N 1.714 121.353 119.600 0.066 0.000 2.117 93 M HA 0.005 4.485 4.480 -0.000 0.000 0.262 93 M C 1.974 178.285 176.300 0.019 0.000 1.065 93 M CA 1.596 56.890 55.300 -0.009 0.000 1.114 93 M CB -0.328 32.282 32.600 0.016 0.000 1.361 93 M HN -0.052 nan 8.290 nan 0.000 0.408 94 K N -0.539 119.878 120.400 0.030 0.000 2.002 94 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 94 K C 1.705 178.325 176.600 0.033 0.000 1.048 94 K CA 2.385 58.682 56.287 0.017 0.000 0.930 94 K CB -1.078 31.431 32.500 0.015 0.000 0.714 94 K HN 0.442 nan 8.250 nan 0.000 0.438 95 T N 0.693 115.288 114.554 0.067 0.000 2.869 95 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 95 T C 1.357 176.147 174.700 0.150 0.000 1.082 95 T CA 1.404 63.559 62.100 0.091 0.000 1.123 95 T CB -0.380 68.551 68.868 0.105 0.000 0.856 95 T HN 0.273 nan 8.240 nan 0.000 0.499 96 F N 1.339 121.268 119.950 -0.034 0.000 2.220 96 F HA 0.113 4.640 4.527 -0.000 0.000 0.290 96 F C 2.147 177.933 175.800 -0.024 0.000 1.080 96 F CA 0.131 58.108 58.000 -0.038 0.000 1.318 96 F CB -0.665 38.148 39.000 -0.311 0.000 1.063 96 F HN -0.093 nan 8.300 nan 0.000 0.498 97 V N 1.405 121.172 119.914 -0.245 0.000 2.392 97 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 97 V C 2.483 178.440 176.094 -0.228 0.000 1.059 97 V CA 2.098 64.214 62.300 -0.307 0.000 1.051 97 V CB -0.740 31.002 31.823 -0.136 0.000 0.658 97 V HN 0.369 nan 8.190 nan 0.000 0.455 98 I N -0.421 120.075 120.570 -0.122 0.000 2.072 98 I HA -0.283 3.887 4.170 -0.000 0.000 0.235 98 I C 2.563 178.610 176.117 -0.117 0.000 1.058 98 I CA 2.184 63.429 61.300 -0.090 0.000 1.320 98 I CB -0.725 37.259 38.000 -0.027 0.000 1.047 98 I HN 0.351 nan 8.210 nan 0.000 0.397 99 H N 1.158 120.138 119.070 -0.149 0.000 2.407 99 H HA -0.228 4.328 4.556 -0.000 0.000 0.293 99 H C 1.884 177.052 175.328 -0.267 0.000 1.122 99 H CA 2.178 58.113 56.048 -0.189 0.000 1.232 99 H CB -0.205 29.476 29.762 -0.136 0.000 1.361 99 H HN 0.317 nan 8.280 nan 0.000 0.498 100 I N -0.362 120.029 120.570 -0.298 0.000 2.185 100 I HA -0.238 3.932 4.170 -0.000 0.000 0.235 100 I C 2.681 178.597 176.117 -0.335 0.000 1.069 100 I CA 1.364 62.534 61.300 -0.218 0.000 1.354 100 I CB -0.738 37.140 38.000 -0.204 0.000 1.093 100 I HN 0.343 nan 8.210 nan 0.000 0.411 101 Q N 1.486 121.137 119.800 -0.248 0.000 2.045 101 Q HA -0.327 4.013 4.340 -0.000 0.000 0.215 101 Q C 1.961 177.804 176.000 -0.262 0.000 1.026 101 Q CA 2.801 58.479 55.803 -0.209 0.000 0.885 101 Q CB -0.182 28.462 28.738 -0.157 0.000 0.984 101 Q HN 0.527 nan 8.270 nan 0.000 0.414 102 E N 0.295 120.329 120.200 -0.277 0.000 2.012 102 E HA -0.228 4.122 4.350 -0.000 0.000 0.211 102 E C 1.954 178.315 176.600 -0.399 0.000 1.029 102 E CA 1.361 57.592 56.400 -0.283 0.000 0.867 102 E CB -0.258 29.290 29.700 -0.253 0.000 0.790 102 E HN 0.223 nan 8.360 nan 0.000 0.482 103 K N 0.632 120.669 120.400 -0.606 0.000 2.374 103 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 103 K C 0.150 176.264 176.600 -0.809 0.000 1.044 103 K CA 0.679 56.478 56.287 -0.813 0.000 0.933 103 K CB -0.965 30.724 32.500 -1.352 0.000 0.745 103 K HN 0.418 nan 8.250 nan 0.000 0.474 104 N N -0.432 117.880 118.700 -0.646 0.000 2.621 104 N HA -0.195 4.545 4.740 -0.000 0.000 0.269 104 N C -0.991 174.309 175.510 -0.349 0.000 1.154 104 N CA -0.114 52.699 53.050 -0.395 0.000 0.696 104 N CB -0.980 37.355 38.487 -0.253 0.000 0.878 104 N HN 0.037 nan 8.380 nan 0.000 0.550 105 F N 0.191 120.058 119.950 -0.138 0.000 2.461 105 F HA 0.260 4.787 4.527 -0.000 0.000 0.332 105 F C 1.742 177.506 175.800 -0.060 0.000 1.073 105 F CA -0.533 57.412 58.000 -0.093 0.000 1.017 105 F CB 1.116 40.055 39.000 -0.102 0.000 1.301 105 F HN 0.260 nan 8.300 nan 0.000 0.492 106 Q N -0.411 119.512 119.800 0.206 0.000 2.481 106 Q HA 0.159 4.499 4.340 -0.000 0.000 0.219 106 Q C -0.487 175.561 176.000 0.081 0.000 0.920 106 Q CA 0.658 56.527 55.803 0.110 0.000 0.915 106 Q CB 0.821 29.623 28.738 0.107 0.000 1.057 106 Q HN 0.701 nan 8.270 nan 0.000 0.581 107 T N 0.249 114.839 114.554 0.060 0.000 2.841 107 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 107 T C -0.625 174.064 174.700 -0.017 0.000 1.000 107 T CA -0.486 61.628 62.100 0.023 0.000 0.977 107 T CB 1.628 70.508 68.868 0.020 0.000 0.979 107 T HN 0.302 nan 8.240 nan 0.000 0.446 108 G N 1.933 110.752 108.800 0.032 0.000 2.544 108 G HA2 0.661 4.621 3.960 -0.000 0.000 0.313 108 G HA3 0.661 4.621 3.960 -0.000 0.000 0.313 108 G C -0.745 174.260 174.900 0.175 0.000 1.316 108 G CA -0.698 44.475 45.100 0.123 0.000 0.944 108 G HN 0.773 nan 8.290 nan 0.000 0.489 109 I N 2.365 122.978 120.570 0.071 0.000 2.330 109 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 109 I C -0.958 175.135 176.117 -0.040 0.000 1.025 109 I CA -0.622 60.597 61.300 -0.135 0.000 1.197 109 I CB 1.401 39.126 38.000 -0.458 0.000 1.358 109 I HN 0.334 nan 8.210 nan 0.000 0.467 110 F N 7.949 127.805 119.950 -0.158 0.000 2.300 110 F HA 0.366 4.893 4.527 -0.000 0.000 0.364 110 F C 0.001 175.715 175.800 -0.144 0.000 1.090 110 F CA -0.951 56.843 58.000 -0.342 0.000 1.200 110 F CB 0.692 39.465 39.000 -0.379 0.000 1.493 110 F HN 0.074 nan 8.300 nan 0.000 0.518 111 V N 7.928 127.553 119.914 -0.482 0.000 2.364 111 V HA -0.021 4.099 4.120 -0.000 0.000 0.252 111 V C 0.064 175.904 176.094 -0.422 0.000 1.075 111 V CA -0.254 61.762 62.300 -0.472 0.000 1.033 111 V CB -1.850 29.491 31.823 -0.803 0.000 1.116 111 V HN 0.556 nan 8.190 nan 0.000 0.488 112 Y N 2.270 122.287 120.300 -0.471 0.000 2.326 112 Y HA 0.463 5.013 4.550 -0.000 0.000 0.324 112 Y C 1.210 177.007 175.900 -0.171 0.000 1.291 112 Y CA -0.904 56.959 58.100 -0.396 0.000 1.348 112 Y CB 0.805 39.053 38.460 -0.352 0.000 1.294 112 Y HN 0.363 nan 8.280 nan 0.000 0.525 113 Q N 0.275 120.066 119.800 -0.016 0.000 2.304 113 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 113 Q C 0.759 176.750 176.000 -0.016 0.000 0.936 113 Q CA 1.007 56.786 55.803 -0.041 0.000 0.878 113 Q CB 0.248 28.989 28.738 0.006 0.000 0.983 113 Q HN 0.892 nan 8.270 nan 0.000 0.516 114 N N -0.022 118.727 118.700 0.082 0.000 2.529 114 N HA 0.035 4.775 4.740 -0.000 0.000 0.231 114 N C -0.461 175.152 175.510 0.172 0.000 1.072 114 N CA 0.167 53.267 53.050 0.084 0.000 0.854 114 N CB 0.870 39.392 38.487 0.059 0.000 1.465 114 N HN 0.149 nan 8.380 nan 0.000 0.452 115 N N 0.307 119.165 118.700 0.263 0.000 4.046 115 N HA 0.143 4.883 4.740 -0.000 0.000 0.217 115 N C -1.979 173.548 175.510 0.027 0.000 1.317 115 N CA -0.457 52.727 53.050 0.223 0.000 0.871 115 N CB 1.170 39.725 38.487 0.114 0.000 1.461 115 N HN -0.149 nan 8.380 nan 0.000 0.489 116 I N 0.612 121.087 120.570 -0.158 0.000 2.648 116 I HA 0.298 4.468 4.170 -0.000 0.000 0.304 116 I C 0.292 176.368 176.117 -0.068 0.000 1.009 116 I CA -0.801 60.393 61.300 -0.177 0.000 1.114 116 I CB 2.062 39.844 38.000 -0.363 0.000 1.293 116 I HN 0.452 nan 8.210 nan 0.000 0.449 117 T N 5.468 120.008 114.554 -0.023 0.000 2.817 117 T HA 0.058 4.408 4.350 -0.000 0.000 0.295 117 T C -1.897 172.800 174.700 -0.007 0.000 0.958 117 T CA -0.751 61.348 62.100 -0.001 0.000 1.157 117 T CB 0.456 69.335 68.868 0.017 0.000 0.898 117 T HN 0.396 nan 8.240 nan 0.000 0.536 118 P HA -0.053 nan 4.420 nan 0.000 0.224 118 P C 1.185 178.488 177.300 0.004 0.000 1.142 118 P CA 0.769 63.868 63.100 -0.002 0.000 0.778 118 P CB 0.171 31.873 31.700 0.003 0.000 0.764 119 S N -1.033 114.672 115.700 0.008 0.000 2.439 119 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 119 S C 1.912 176.521 174.600 0.014 0.000 1.029 119 S CA 0.723 58.930 58.200 0.011 0.000 0.946 119 S CB -0.467 62.742 63.200 0.014 0.000 0.797 119 S HN 0.142 nan 8.310 nan 0.000 0.504 120 A N 1.209 124.039 122.820 0.016 0.000 2.167 120 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 120 A C 1.952 179.549 177.584 0.021 0.000 1.151 120 A CA 0.711 52.763 52.037 0.024 0.000 0.735 120 A CB -0.357 18.668 19.000 0.041 0.000 0.802 120 A HN 0.310 nan 8.150 nan 0.000 0.467 121 M N -0.016 119.590 119.600 0.010 0.000 2.123 121 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 121 M C 1.386 177.698 176.300 0.019 0.000 1.069 121 M CA 1.337 56.644 55.300 0.012 0.000 1.133 121 M CB -1.020 31.581 32.600 0.001 0.000 1.356 121 M HN 0.317 nan 8.290 nan 0.000 0.415 122 K N 0.818 121.226 120.400 0.014 0.000 2.664 122 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 122 K C 1.003 177.610 176.600 0.013 0.000 1.028 122 K CA 0.350 56.645 56.287 0.014 0.000 1.005 122 K CB -0.344 32.163 32.500 0.010 0.000 0.815 122 K HN 0.371 nan 8.250 nan 0.000 0.496 123 L N -0.244 120.988 121.223 0.016 0.000 2.910 123 L HA 0.086 4.426 4.340 -0.000 0.000 0.252 123 L C 1.311 178.188 176.870 0.013 0.000 1.195 123 L CA -0.204 54.642 54.840 0.010 0.000 1.003 123 L CB 0.393 42.457 42.059 0.008 0.000 1.328 123 L HN -0.076 nan 8.230 nan 0.000 0.540 124 V N 1.275 121.205 119.914 0.026 0.000 2.283 124 V HA -0.017 4.103 4.120 -0.000 0.000 0.239 124 V C -0.428 175.680 176.094 0.023 0.000 1.035 124 V CA 1.309 63.632 62.300 0.039 0.000 1.018 124 V CB -0.900 30.961 31.823 0.064 0.000 0.658 124 V HN 0.342 nan 8.190 nan 0.000 0.459 125 P HA -0.035 nan 4.420 nan 0.000 0.247 125 P C 1.281 178.583 177.300 0.004 0.000 1.225 125 P CA 1.079 64.189 63.100 0.016 0.000 0.768 125 P CB -0.242 31.470 31.700 0.020 0.000 1.020 126 S N 0.244 115.943 115.700 -0.003 0.000 2.595 126 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 126 S C 1.206 175.793 174.600 -0.023 0.000 0.974 126 S CA 0.102 58.295 58.200 -0.012 0.000 0.942 126 S CB -1.266 61.926 63.200 -0.013 0.000 0.766 126 S HN 0.447 nan 8.310 nan 0.000 0.536 127 I N -1.763 118.791 120.570 -0.026 0.000 2.933 127 I HA 0.464 4.634 4.170 -0.000 0.000 0.306 127 I C -3.030 173.072 176.117 -0.026 0.000 1.516 127 I CA -2.421 58.857 61.300 -0.037 0.000 0.819 127 I CB 1.267 39.230 38.000 -0.062 0.000 2.085 127 I HN -0.184 nan 8.210 nan 0.000 0.621 128 P HA 0.217 nan 4.420 nan 0.000 0.270 128 P C -1.745 175.548 177.300 -0.011 0.000 1.223 128 P CA -0.590 62.507 63.100 -0.006 0.000 0.785 128 P CB 0.275 31.974 31.700 -0.001 0.000 0.923 129 P HA 0.090 nan 4.420 nan 0.000 0.245 129 P C 0.501 177.811 177.300 0.017 0.000 1.206 129 P CA 0.211 63.318 63.100 0.010 0.000 0.781 129 P CB 0.058 31.767 31.700 0.015 0.000 0.994 130 A N 1.197 124.023 122.820 0.009 0.000 2.520 130 A HA 0.352 4.672 4.320 -0.000 0.000 0.235 130 A C 0.642 178.237 177.584 0.018 0.000 1.065 130 A CA 0.494 52.541 52.037 0.017 0.000 0.764 130 A CB -0.358 18.643 19.000 0.001 0.000 1.002 130 A HN 0.353 nan 8.150 nan 0.000 0.502 131 T N 0.047 114.621 114.554 0.033 0.000 2.885 131 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 131 T C -0.245 174.490 174.700 0.057 0.000 1.019 131 T CA -0.530 61.597 62.100 0.045 0.000 1.010 131 T CB 1.016 69.919 68.868 0.059 0.000 1.022 131 T HN 0.423 nan 8.240 nan 0.000 0.466 132 I N 1.392 122.011 120.570 0.081 0.000 2.525 132 I HA 0.484 4.654 4.170 -0.000 0.000 0.301 132 I C -0.110 176.122 176.117 0.191 0.000 0.992 132 I CA -0.856 60.531 61.300 0.143 0.000 1.162 132 I CB 1.895 39.979 38.000 0.139 0.000 1.332 132 I HN 0.730 nan 8.210 nan 0.000 0.458 133 E N 3.070 123.427 120.200 0.262 0.000 2.281 133 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 133 E C -1.107 175.772 176.600 0.466 0.000 0.893 133 E CA -0.648 55.957 56.400 0.341 0.000 0.798 133 E CB 2.107 31.997 29.700 0.317 0.000 1.245 133 E HN 0.619 nan 8.360 nan 0.000 0.410 134 T N -0.200 114.656 114.554 0.503 0.000 2.744 134 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 134 T C -0.558 174.600 174.700 0.763 0.000 0.957 134 T CA -0.493 61.964 62.100 0.596 0.000 1.002 134 T CB 0.128 69.200 68.868 0.340 0.000 0.919 134 T HN 0.194 nan 8.240 nan 0.000 0.468 135 F N 3.534 123.609 119.950 0.208 0.000 2.564 135 F HA 0.384 4.911 4.527 0.000 0.000 0.368 135 F C 0.575 176.049 175.800 -0.544 0.000 1.127 135 F CA -1.764 56.172 58.000 -0.107 0.000 1.170 135 F CB 0.693 39.604 39.000 -0.148 0.000 1.397 135 F HN 0.646 nan 8.300 nan 0.000 0.493 136 N N 2.805 120.993 118.700 -0.854 0.000 2.292 136 N HA -0.099 4.641 4.740 -0.000 0.000 0.258 136 N C 1.268 176.498 175.510 -0.466 0.000 1.261 136 N CA 0.741 53.122 53.050 -1.115 0.000 0.845 136 N CB 0.795 38.877 38.487 -0.675 0.000 1.064 136 N HN 0.715 nan 8.380 nan 0.000 0.471 137 E N 3.095 123.074 120.200 -0.368 0.000 2.055 137 E HA -0.321 4.029 4.350 -0.000 0.000 0.209 137 E C 1.693 178.223 176.600 -0.118 0.000 1.036 137 E CA 2.208 58.513 56.400 -0.160 0.000 0.849 137 E CB -0.402 29.247 29.700 -0.086 0.000 0.767 137 E HN 0.791 nan 8.360 nan 0.000 0.461 138 A N 1.787 124.534 122.820 -0.122 0.000 1.887 138 A HA -0.342 3.978 4.320 -0.000 0.000 0.225 138 A C 2.447 179.980 177.584 -0.086 0.000 1.464 138 A CA 2.932 54.915 52.037 -0.090 0.000 0.717 138 A CB -1.333 17.614 19.000 -0.089 0.000 0.848 138 A HN 0.408 nan 8.150 nan 0.000 0.477 139 A N -1.686 121.069 122.820 -0.109 0.000 2.285 139 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 139 A C 1.703 179.252 177.584 -0.058 0.000 1.188 139 A CA 1.643 53.621 52.037 -0.098 0.000 0.707 139 A CB -0.531 18.386 19.000 -0.140 0.000 0.771 139 A HN 0.573 nan 8.150 nan 0.000 0.488 140 L N -2.089 119.109 121.223 -0.043 0.000 2.920 140 L HA 0.094 4.434 4.340 -0.000 0.000 0.257 140 L C 1.775 178.627 176.870 -0.031 0.000 1.150 140 L CA -0.080 54.755 54.840 -0.007 0.000 0.959 140 L CB 0.449 42.522 42.059 0.023 0.000 1.321 140 L HN 0.092 nan 8.230 nan 0.000 0.555 141 V N -0.273 119.613 119.914 -0.047 0.000 2.332 141 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 141 V C 0.951 177.002 176.094 -0.073 0.000 1.055 141 V CA 1.066 63.329 62.300 -0.063 0.000 1.038 141 V CB -0.409 31.382 31.823 -0.054 0.000 0.651 141 V HN 0.140 nan 8.190 nan 0.000 0.450 142 V N 0.655 120.536 119.914 -0.054 0.000 2.495 142 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 142 V C -0.117 175.954 176.094 -0.038 0.000 1.031 142 V CA -0.857 61.419 62.300 -0.041 0.000 0.871 142 V CB 1.655 33.458 31.823 -0.033 0.000 0.988 142 V HN 0.363 nan 8.190 nan 0.000 0.432 143 N N 4.146 122.827 118.700 -0.032 0.000 2.402 143 N HA 0.120 4.860 4.740 -0.000 0.000 0.259 143 N C 1.283 176.703 175.510 -0.149 0.000 1.167 143 N CA -0.245 52.742 53.050 -0.106 0.000 0.949 143 N CB 0.623 38.955 38.487 -0.258 0.000 1.212 143 N HN 0.804 nan 8.380 nan 0.000 0.493 144 I N 1.273 121.749 120.570 -0.157 0.000 2.479 144 I HA -0.238 3.932 4.170 -0.000 0.000 0.258 144 I C 1.433 177.429 176.117 -0.201 0.000 1.165 144 I CA 1.654 62.859 61.300 -0.159 0.000 1.422 144 I CB -0.663 37.232 38.000 -0.175 0.000 1.087 144 I HN 0.414 nan 8.210 nan 0.000 0.441 145 T N -3.002 111.299 114.554 -0.422 0.000 3.148 145 T HA -0.015 4.335 4.350 -0.000 0.000 0.253 145 T C 1.466 176.065 174.700 -0.167 0.000 1.134 145 T CA 0.555 62.406 62.100 -0.415 0.000 1.051 145 T CB -0.511 67.890 68.868 -0.779 0.000 0.959 145 T HN 0.485 nan 8.240 nan 0.000 0.525 146 H N -0.061 118.954 119.070 -0.092 0.000 2.575 146 H HA 0.272 4.828 4.556 -0.000 0.000 0.267 146 H C 0.337 175.654 175.328 -0.017 0.000 0.966 146 H CA -0.359 55.659 56.048 -0.050 0.000 1.165 146 H CB -0.336 29.399 29.762 -0.046 0.000 1.433 146 H HN 0.624 nan 8.280 nan 0.000 0.544 147 H N 1.090 120.177 119.070 0.028 0.000 2.722 147 H HA 0.017 4.573 4.556 -0.000 0.000 0.328 147 H C 1.548 176.873 175.328 -0.005 0.000 1.067 147 H CA 0.233 56.281 56.048 -0.000 0.000 1.447 147 H CB 0.764 30.510 29.762 -0.026 0.000 1.469 147 H HN 0.135 nan 8.280 nan 0.000 0.544 148 E N 3.064 122.858 120.200 -0.677 0.000 2.172 148 E HA -0.262 4.088 4.350 -0.000 0.000 0.213 148 E C 1.240 177.687 176.600 -0.254 0.000 1.051 148 E CA 2.051 58.175 56.400 -0.460 0.000 0.860 148 E CB -0.023 29.370 29.700 -0.512 0.000 0.755 148 E HN 0.738 nan 8.360 nan 0.000 0.462 149 L N 0.448 121.553 121.223 -0.196 0.000 2.599 149 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 149 L C -0.064 176.868 176.870 0.103 0.000 1.141 149 L CA -0.228 54.645 54.840 0.055 0.000 0.877 149 L CB 0.646 42.809 42.059 0.173 0.000 1.009 149 L HN -0.065 nan 8.230 nan 0.000 0.447 150 V N 2.068 122.048 119.914 0.111 0.000 2.350 150 V HA 0.309 4.429 4.120 -0.000 0.000 0.276 150 V C -1.742 174.395 176.094 0.073 0.000 1.028 150 V CA -1.303 61.059 62.300 0.103 0.000 0.860 150 V CB 1.149 33.014 31.823 0.070 0.000 0.990 150 V HN 0.055 nan 8.190 nan 0.000 0.453 151 P HA 0.337 nan 4.420 nan 0.000 0.280 151 P C -0.892 176.457 177.300 0.082 0.000 1.272 151 P CA -0.939 62.175 63.100 0.023 0.000 0.819 151 P CB 0.966 32.637 31.700 -0.047 0.000 1.122 152 K N 1.056 121.478 120.400 0.037 0.000 2.383 152 K HA 0.202 4.522 4.320 -0.000 0.000 0.286 152 K C -0.493 176.144 176.600 0.060 0.000 1.051 152 K CA -0.199 56.134 56.287 0.078 0.000 0.974 152 K CB -0.255 32.267 32.500 0.036 0.000 0.968 152 K HN 0.414 nan 8.250 nan 0.000 0.475 153 H N 2.019 121.073 119.070 -0.028 0.000 2.482 153 H HA 0.491 5.047 4.556 0.000 0.000 0.344 153 H C -0.356 174.973 175.328 0.000 0.000 1.151 153 H CA -0.712 55.322 56.048 -0.022 0.000 1.300 153 H CB 1.177 30.939 29.762 0.000 0.000 1.494 153 H HN 0.496 nan 8.280 nan 0.000 0.542 154 I N 1.519 122.156 120.570 0.113 0.000 2.548 154 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 154 I C -0.261 175.927 176.117 0.119 0.000 1.103 154 I CA -0.701 60.656 61.300 0.095 0.000 1.049 154 I CB 1.925 39.958 38.000 0.054 0.000 1.232 154 I HN 0.347 nan 8.210 nan 0.000 0.429 155 R N 6.059 126.646 120.500 0.146 0.000 2.489 155 R HA 0.435 4.775 4.340 -0.000 0.000 0.287 155 R C -1.049 175.413 176.300 0.269 0.000 1.053 155 R CA -0.116 56.103 56.100 0.199 0.000 1.036 155 R CB 0.575 30.986 30.300 0.185 0.000 0.966 155 R HN 0.539 nan 8.270 nan 0.000 0.432 156 L N 3.172 124.516 121.223 0.203 0.000 2.343 156 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 156 L C 0.565 177.467 176.870 0.053 0.000 1.056 156 L CA -0.620 54.299 54.840 0.131 0.000 0.804 156 L CB 1.768 43.899 42.059 0.121 0.000 1.203 156 L HN 0.766 nan 8.230 nan 0.000 0.440 157 S N -0.348 115.276 115.700 -0.127 0.000 2.603 157 S HA 0.060 4.530 4.470 -0.000 0.000 0.268 157 S C 1.076 175.602 174.600 -0.122 0.000 1.317 157 S CA -0.201 57.821 58.200 -0.296 0.000 1.012 157 S CB 1.386 64.321 63.200 -0.442 0.000 0.926 157 S HN 0.722 nan 8.310 nan 0.000 0.539 158 S N -0.092 115.543 115.700 -0.108 0.000 2.584 158 S HA -0.089 4.381 4.470 -0.000 0.000 0.240 158 S C 0.610 175.178 174.600 -0.054 0.000 0.975 158 S CA 0.792 58.964 58.200 -0.047 0.000 0.949 158 S CB -0.543 62.638 63.200 -0.031 0.000 0.761 158 S HN 0.758 nan 8.310 nan 0.000 0.536 159 D N 1.439 121.788 120.400 -0.085 0.000 2.338 159 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 159 D C 1.777 178.045 176.300 -0.052 0.000 0.967 159 D CA 0.748 54.706 54.000 -0.070 0.000 0.896 159 D CB -0.055 40.689 40.800 -0.093 0.000 1.028 159 D HN 0.581 nan 8.370 nan 0.000 0.493 160 E N 1.343 121.510 120.200 -0.054 0.000 2.112 160 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 160 E C 2.026 178.626 176.600 0.001 0.000 0.979 160 E CA 0.467 56.855 56.400 -0.020 0.000 0.814 160 E CB 0.141 29.839 29.700 -0.003 0.000 0.762 160 E HN 0.099 nan 8.360 nan 0.000 0.460 161 K N 1.674 122.078 120.400 0.006 0.000 2.097 161 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 161 K C 2.239 178.840 176.600 0.001 0.000 1.049 161 K CA 1.145 57.444 56.287 0.020 0.000 0.933 161 K CB 0.022 32.539 32.500 0.027 0.000 0.717 161 K HN -0.066 nan 8.250 nan 0.000 0.442 162 R N 0.634 121.128 120.500 -0.011 0.000 2.073 162 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 162 R C 2.086 178.372 176.300 -0.023 0.000 1.134 162 R CA 1.992 58.082 56.100 -0.016 0.000 0.952 162 R CB -0.139 30.148 30.300 -0.022 0.000 0.850 162 R HN 0.213 nan 8.270 nan 0.000 0.433 163 E N 0.328 120.510 120.200 -0.029 0.000 2.152 163 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 163 E C 1.757 178.322 176.600 -0.058 0.000 0.983 163 E CA 0.676 57.050 56.400 -0.043 0.000 0.818 163 E CB -0.150 29.526 29.700 -0.042 0.000 0.758 163 E HN 0.254 nan 8.360 nan 0.000 0.467 164 L N 0.317 121.513 121.223 -0.045 0.000 1.937 164 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 164 L C 2.136 179.005 176.870 -0.001 0.000 1.077 164 L CA 1.790 56.595 54.840 -0.058 0.000 0.758 164 L CB -0.875 41.131 42.059 -0.087 0.000 0.888 164 L HN 0.267 nan 8.230 nan 0.000 0.433 165 L N -0.253 120.972 121.223 0.003 0.000 2.123 165 L HA -0.348 3.992 4.340 -0.000 0.000 0.217 165 L C 2.677 179.559 176.870 0.020 0.000 1.081 165 L CA 2.015 56.868 54.840 0.022 0.000 0.772 165 L CB -0.795 41.270 42.059 0.009 0.000 0.890 165 L HN 0.452 nan 8.230 nan 0.000 0.437 166 K N 0.161 120.552 120.400 -0.015 0.000 1.984 166 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 166 K C 1.787 178.345 176.600 -0.070 0.000 1.046 166 K CA 0.905 57.171 56.287 -0.035 0.000 0.934 166 K CB 0.076 32.549 32.500 -0.045 0.000 0.717 166 K HN 0.108 nan 8.250 nan 0.000 0.438 167 R N 0.056 120.469 120.500 -0.145 0.000 2.346 167 R HA -0.064 4.276 4.340 -0.000 0.000 0.208 167 R C 0.298 176.304 176.300 -0.491 0.000 1.052 167 R CA 0.704 56.627 56.100 -0.296 0.000 1.116 167 R CB -0.407 29.672 30.300 -0.370 0.000 1.003 167 R HN 0.491 nan 8.270 nan 0.000 0.482 168 Y N -0.513 119.745 120.300 -0.071 0.000 2.648 168 Y HA 0.172 4.721 4.550 -0.000 0.000 0.270 168 Y C 0.089 175.963 175.900 -0.044 0.000 1.043 168 Y CA -0.697 57.364 58.100 -0.065 0.000 1.238 168 Y CB 0.730 39.132 38.460 -0.097 0.000 1.385 168 Y HN -0.037 nan 8.280 nan 0.000 0.569 169 R N 1.193 121.741 120.500 0.080 0.000 3.205 169 R HA -0.188 4.152 4.340 -0.000 0.000 0.249 169 R C -1.298 175.033 176.300 0.052 0.000 0.937 169 R CA 0.523 56.649 56.100 0.044 0.000 0.641 169 R CB -2.763 27.555 30.300 0.030 0.000 1.114 169 R HN 0.251 nan 8.270 nan 0.000 0.451 170 L N 0.078 121.334 121.223 0.054 0.000 2.334 170 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 170 L C 0.685 177.566 176.870 0.019 0.000 1.013 170 L CA -1.149 53.710 54.840 0.032 0.000 0.816 170 L CB 1.661 43.733 42.059 0.023 0.000 1.278 170 L HN 0.048 nan 8.230 nan 0.000 0.431 171 K N 0.581 120.989 120.400 0.012 0.000 2.102 171 K HA 0.113 4.433 4.320 -0.000 0.000 0.244 171 K C 0.728 177.333 176.600 0.010 0.000 1.021 171 K CA -0.415 55.878 56.287 0.010 0.000 0.913 171 K CB 1.207 33.713 32.500 0.009 0.000 1.062 171 K HN 0.590 nan 8.250 nan 0.000 0.485 172 E N 0.687 120.894 120.200 0.011 0.000 2.110 172 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 172 E C 1.793 178.401 176.600 0.013 0.000 0.988 172 E CA 1.643 58.052 56.400 0.014 0.000 0.804 172 E CB 0.138 29.848 29.700 0.016 0.000 0.745 172 E HN 0.660 nan 8.360 nan 0.000 0.458 173 S N 0.439 116.146 115.700 0.012 0.000 2.370 173 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 173 S C 1.809 176.414 174.600 0.008 0.000 1.033 173 S CA 1.127 59.333 58.200 0.011 0.000 1.011 173 S CB -0.438 62.768 63.200 0.010 0.000 0.852 173 S HN 0.302 nan 8.310 nan 0.000 0.457 174 Q N 0.672 120.474 119.800 0.004 0.000 2.576 174 Q HA 0.157 4.497 4.340 -0.000 0.000 0.218 174 Q C 0.112 176.106 176.000 -0.011 0.000 0.983 174 Q CA 0.344 56.146 55.803 -0.003 0.000 0.920 174 Q CB -0.436 28.300 28.738 -0.004 0.000 0.973 174 Q HN 0.591 nan 8.270 nan 0.000 0.528 175 L N 1.171 122.392 121.223 -0.003 0.000 2.379 175 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 175 L C -2.160 174.717 176.870 0.013 0.000 1.084 175 L CA -2.335 52.504 54.840 -0.003 0.000 0.802 175 L CB 0.775 42.841 42.059 0.012 0.000 1.175 175 L HN -0.174 nan 8.230 nan 0.000 0.448 176 P HA 0.153 nan 4.420 nan 0.000 0.271 176 P C -0.918 176.403 177.300 0.035 0.000 1.220 176 P CA -0.027 63.089 63.100 0.026 0.000 0.768 176 P CB 0.529 32.248 31.700 0.031 0.000 0.848 177 R N 2.738 123.257 120.500 0.032 0.000 2.531 177 R HA 0.739 5.079 4.340 -0.000 0.000 0.260 177 R C 0.017 176.343 176.300 0.044 0.000 1.144 177 R CA -0.855 55.267 56.100 0.037 0.000 1.171 177 R CB 0.735 31.053 30.300 0.030 0.000 1.199 177 R HN 0.456 nan 8.270 nan 0.000 0.594 178 I N 0.187 120.786 120.570 0.048 0.000 2.680 178 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 178 I C -1.059 175.084 176.117 0.044 0.000 1.244 178 I CA -0.846 60.486 61.300 0.055 0.000 1.042 178 I CB 2.116 40.164 38.000 0.080 0.000 1.277 178 I HN 0.415 nan 8.210 nan 0.000 0.423 179 Q N 5.919 125.740 119.800 0.034 0.000 2.361 179 Q HA 0.082 4.422 4.340 -0.000 0.000 0.276 179 Q C 0.841 176.856 176.000 0.025 0.000 1.022 179 Q CA 0.272 56.090 55.803 0.024 0.000 0.898 179 Q CB 1.131 29.878 28.738 0.014 0.000 1.246 179 Q HN 0.700 nan 8.270 nan 0.000 0.410 180 R N 2.219 122.734 120.500 0.024 0.000 2.081 180 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 180 R C 1.384 177.692 176.300 0.014 0.000 1.131 180 R CA 1.596 57.712 56.100 0.027 0.000 0.960 180 R CB -0.108 30.209 30.300 0.028 0.000 0.856 180 R HN 0.656 nan 8.270 nan 0.000 0.436 181 A N 1.061 123.884 122.820 0.004 0.000 2.239 181 A HA -0.064 4.256 4.320 -0.000 0.000 0.209 181 A C 0.300 177.866 177.584 -0.029 0.000 1.171 181 A CA 0.255 52.282 52.037 -0.015 0.000 0.768 181 A CB -0.418 18.574 19.000 -0.014 0.000 0.790 181 A HN 0.412 nan 8.150 nan 0.000 0.478 182 D N 0.201 120.592 120.400 -0.015 0.000 2.487 182 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 182 D C -1.506 174.765 176.300 -0.049 0.000 1.154 182 D CA -1.293 52.693 54.000 -0.023 0.000 0.876 182 D CB 0.990 41.790 40.800 0.000 0.000 1.161 182 D HN 0.024 nan 8.370 nan 0.000 0.478 183 P HA -0.193 nan 4.420 nan 0.000 0.218 183 P C 1.425 178.679 177.300 -0.078 0.000 1.154 183 P CA 0.759 63.804 63.100 -0.092 0.000 0.872 183 P CB 0.362 32.003 31.700 -0.099 0.000 0.790 184 V N -0.965 118.872 119.914 -0.128 0.000 2.649 184 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 184 V C 2.328 178.361 176.094 -0.103 0.000 1.054 184 V CA 1.713 63.883 62.300 -0.216 0.000 1.073 184 V CB -1.472 30.011 31.823 -0.567 0.000 0.699 184 V HN 0.081 nan 8.190 nan 0.000 0.463 185 A N 0.453 123.232 122.820 -0.068 0.000 1.858 185 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 185 A C 2.181 179.796 177.584 0.052 0.000 1.190 185 A CA 1.887 53.927 52.037 0.005 0.000 0.617 185 A CB -0.610 18.404 19.000 0.023 0.000 0.827 185 A HN 0.470 nan 8.150 nan 0.000 0.443 186 L N -2.080 119.166 121.223 0.038 0.000 1.990 186 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 186 L C 2.616 179.597 176.870 0.184 0.000 1.072 186 L CA 2.174 57.053 54.840 0.065 0.000 0.755 186 L CB -0.971 41.031 42.059 -0.096 0.000 0.889 186 L HN 0.603 nan 8.230 nan 0.000 0.432 187 Y N 0.540 120.857 120.300 0.029 0.000 2.348 187 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 187 Y C 1.962 177.895 175.900 0.055 0.000 1.173 187 Y CA 1.422 59.571 58.100 0.081 0.000 1.263 187 Y CB 0.009 38.444 38.460 -0.041 0.000 0.974 187 Y HN 0.105 nan 8.280 nan 0.000 0.547 188 L N -1.001 120.285 121.223 0.104 0.000 2.766 188 L HA 0.328 4.668 4.340 -0.000 0.000 0.242 188 L C 1.262 178.141 176.870 0.014 0.000 1.136 188 L CA 0.347 55.200 54.840 0.021 0.000 0.933 188 L CB 0.073 42.181 42.059 0.082 0.000 1.241 188 L HN 0.267 nan 8.230 nan 0.000 0.522 189 G N 1.973 110.811 108.800 0.064 0.000 2.324 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 189 G C -0.097 174.842 174.900 0.065 0.000 1.079 189 G CA -0.184 44.961 45.100 0.075 0.000 1.026 189 G HN 0.193 nan 8.290 nan 0.000 0.506 190 L N -0.261 121.004 121.223 0.069 0.000 2.380 190 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 190 L C 0.885 177.795 176.870 0.067 0.000 1.138 190 L CA -0.071 54.811 54.840 0.069 0.000 0.832 190 L CB 0.875 42.976 42.059 0.071 0.000 1.124 190 L HN 0.174 nan 8.230 nan 0.000 0.454 191 K N 3.211 123.652 120.400 0.068 0.000 2.221 191 K HA 0.340 4.660 4.320 -0.000 0.000 0.258 191 K C -0.375 176.259 176.600 0.056 0.000 0.944 191 K CA -1.004 55.319 56.287 0.061 0.000 0.823 191 K CB 2.000 34.537 32.500 0.062 0.000 1.113 191 K HN 0.435 nan 8.250 nan 0.000 0.431 192 R N 1.170 121.699 120.500 0.048 0.000 2.695 192 R HA -0.211 4.129 4.340 -0.000 0.000 0.304 192 R C 0.526 176.853 176.300 0.044 0.000 0.836 192 R CA 1.903 58.029 56.100 0.043 0.000 1.135 192 R CB -0.565 29.756 30.300 0.036 0.000 0.882 192 R HN 1.005 nan 8.270 nan 0.000 0.413 193 G N 2.944 111.772 108.800 0.047 0.000 2.391 193 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.204 193 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.204 193 G C -0.144 174.789 174.900 0.055 0.000 1.012 193 G CA -0.010 45.117 45.100 0.046 0.000 0.651 193 G HN 0.628 nan 8.290 nan 0.000 0.494 194 E N -0.009 120.231 120.200 0.067 0.000 2.409 194 E HA 0.496 4.846 4.350 -0.000 0.000 0.257 194 E C -0.450 176.203 176.600 0.088 0.000 1.150 194 E CA 0.029 56.479 56.400 0.083 0.000 0.942 194 E CB 1.908 31.668 29.700 0.100 0.000 0.979 194 E HN 0.149 nan 8.360 nan 0.000 0.447 195 V N 2.180 122.155 119.914 0.103 0.000 2.531 195 V HA 0.208 4.328 4.120 -0.000 0.000 0.301 195 V C -0.473 175.701 176.094 0.134 0.000 1.034 195 V CA -0.802 61.568 62.300 0.115 0.000 0.865 195 V CB 1.720 33.615 31.823 0.120 0.000 0.995 195 V HN 0.478 nan 8.190 nan 0.000 0.424 196 V N 2.213 122.202 119.914 0.125 0.000 2.481 196 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 196 V C -0.155 175.965 176.094 0.043 0.000 1.042 196 V CA -0.857 61.510 62.300 0.112 0.000 0.928 196 V CB 1.400 33.313 31.823 0.151 0.000 0.986 196 V HN 0.858 nan 8.190 nan 0.000 0.462 197 K N 4.752 125.139 120.400 -0.022 0.000 2.234 197 K HA 0.600 4.920 4.320 -0.000 0.000 0.277 197 K C -1.013 175.409 176.600 -0.298 0.000 1.038 197 K CA -0.641 55.482 56.287 -0.274 0.000 0.888 197 K CB 1.024 33.397 32.500 -0.211 0.000 1.091 197 K HN 0.841 nan 8.250 nan 0.000 0.467 198 I N 6.006 126.317 120.570 -0.432 0.000 2.354 198 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 198 I C -0.124 175.769 176.117 -0.374 0.000 0.989 198 I CA -0.849 60.212 61.300 -0.398 0.000 1.188 198 I CB 1.444 39.166 38.000 -0.463 0.000 1.342 198 I HN 0.468 nan 8.210 nan 0.000 0.457 199 I N 6.999 127.416 120.570 -0.255 0.000 2.428 199 I HA 0.324 4.494 4.170 -0.000 0.000 0.279 199 I C 0.056 176.108 176.117 -0.108 0.000 1.040 199 I CA -0.533 60.654 61.300 -0.189 0.000 1.171 199 I CB 0.442 38.362 38.000 -0.133 0.000 1.312 199 I HN 0.636 nan 8.210 nan 0.000 0.470 200 R N 4.212 124.669 120.500 -0.072 0.000 2.674 200 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 200 R C -0.710 175.608 176.300 0.030 0.000 1.016 200 R CA -1.154 54.938 56.100 -0.013 0.000 1.062 200 R CB 1.293 31.596 30.300 0.005 0.000 1.142 200 R HN 0.094 nan 8.270 nan 0.000 0.517 201 K N 0.896 121.308 120.400 0.020 0.000 2.218 201 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 201 K C -0.470 176.147 176.600 0.028 0.000 1.022 201 K CA -0.249 56.052 56.287 0.023 0.000 0.946 201 K CB 1.615 34.118 32.500 0.005 0.000 1.000 201 K HN 0.619 nan 8.250 nan 0.000 0.468 202 S N 0.378 116.095 115.700 0.028 0.000 2.546 202 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 202 S C 0.362 174.959 174.600 -0.005 0.000 1.121 202 S CA -0.725 57.480 58.200 0.007 0.000 0.887 202 S CB 0.868 64.069 63.200 0.001 0.000 1.094 202 S HN 0.585 nan 8.310 nan 0.000 0.474 203 E N 1.661 121.850 120.200 -0.019 0.000 2.511 203 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 203 E C 0.773 177.359 176.600 -0.023 0.000 1.066 203 E CA 0.708 57.096 56.400 -0.019 0.000 0.871 203 E CB -0.088 29.598 29.700 -0.022 0.000 0.863 203 E HN 0.459 nan 8.360 nan 0.000 0.520 204 T N 0.180 114.716 114.554 -0.030 0.000 2.980 204 T HA 0.026 4.376 4.350 -0.000 0.000 0.239 204 T C 0.548 175.240 174.700 -0.013 0.000 1.011 204 T CA 0.835 62.915 62.100 -0.034 0.000 1.171 204 T CB 0.337 69.166 68.868 -0.065 0.000 0.873 204 T HN 0.294 nan 8.240 nan 0.000 0.431 205 S N 0.326 116.025 115.700 -0.001 0.000 2.736 205 S HA 0.590 5.060 4.470 -0.000 0.000 0.285 205 S C 1.280 175.899 174.600 0.032 0.000 1.163 205 S CA -0.271 57.941 58.200 0.022 0.000 1.025 205 S CB 1.469 64.693 63.200 0.041 0.000 1.030 205 S HN 0.347 nan 8.310 nan 0.000 0.486 206 G N 3.194 112.008 108.800 0.025 0.000 2.816 206 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.229 206 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.229 206 G C 0.587 175.511 174.900 0.040 0.000 1.158 206 G CA 0.929 46.044 45.100 0.025 0.000 0.761 206 G HN 0.752 nan 8.290 nan 0.000 0.636 207 R N -1.423 119.110 120.500 0.055 0.000 2.604 207 R HA 0.562 4.902 4.340 -0.000 0.000 0.287 207 R C -1.697 174.689 176.300 0.144 0.000 0.970 207 R CA -0.758 55.383 56.100 0.069 0.000 0.946 207 R CB 1.941 32.265 30.300 0.039 0.000 1.127 207 R HN 0.298 nan 8.270 nan 0.000 0.473 208 Y N 0.209 120.497 120.300 -0.021 0.000 2.358 208 Y HA 0.411 4.961 4.550 0.000 0.000 0.324 208 Y C -1.586 174.286 175.900 -0.046 0.000 1.123 208 Y CA -0.770 57.320 58.100 -0.017 0.000 1.067 208 Y CB 1.489 39.939 38.460 -0.018 0.000 1.230 208 Y HN 0.748 nan 8.280 nan 0.000 0.429 209 A N 4.453 126.912 122.820 -0.602 0.000 2.309 209 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 209 A C -0.298 176.714 177.584 -0.954 0.000 1.206 209 A CA 0.034 51.687 52.037 -0.641 0.000 0.850 209 A CB 0.440 19.271 19.000 -0.282 0.000 1.118 209 A HN 0.681 nan 8.150 nan 0.000 0.523 210 S N 1.327 116.515 115.700 -0.853 0.000 2.607 210 S HA 0.808 5.278 4.470 -0.000 0.000 0.303 210 S C -1.549 172.665 174.600 -0.643 0.000 1.086 210 S CA -0.386 57.479 58.200 -0.558 0.000 0.995 210 S CB 0.626 63.648 63.200 -0.298 0.000 1.084 210 S HN 0.489 nan 8.310 nan 0.000 0.507 211 Y N 1.545 121.759 120.300 -0.144 0.000 2.331 211 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 211 Y C 0.359 176.228 175.900 -0.051 0.000 1.020 211 Y CA -0.795 57.254 58.100 -0.085 0.000 1.136 211 Y CB 1.319 39.736 38.460 -0.072 0.000 1.157 211 Y HN 0.440 nan 8.280 nan 0.000 0.444 212 R N 3.041 123.587 120.500 0.077 0.000 2.664 212 R HA 0.663 5.003 4.340 -0.000 0.000 0.286 212 R C -1.261 175.093 176.300 0.090 0.000 0.967 212 R CA -1.124 55.019 56.100 0.071 0.000 0.933 212 R CB 2.975 33.308 30.300 0.055 0.000 1.146 212 R HN 0.761 nan 8.270 nan 0.000 0.468 213 I N 1.832 122.447 120.570 0.075 0.000 2.389 213 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 213 I C 0.011 176.165 176.117 0.062 0.000 0.999 213 I CA -0.667 60.676 61.300 0.072 0.000 1.129 213 I CB 1.114 39.150 38.000 0.059 0.000 1.288 213 I HN 0.703 nan 8.210 nan 0.000 0.444 214 C N 8.388 127.729 119.300 0.067 0.000 2.641 214 C HA 0.201 4.661 4.460 -0.000 0.000 0.412 214 C C 0.377 175.395 174.990 0.047 0.000 1.312 214 C CA 0.055 59.108 59.018 0.059 0.000 1.838 214 C CB -0.540 27.238 27.740 0.063 0.000 2.682 214 C HN 0.830 nan 8.230 nan 0.000 0.627 215 M N 0.000 119.625 119.600 0.041 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.320 55.300 0.034 0.000 0.988 215 M CB 0.000 32.617 32.600 0.029 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411