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 3m4o_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 0.000 176.300 176.300 0.001 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 3 Q N -0.720 119.082 119.800 0.003 0.000 0.898 3 Q HA -0.111 4.229 4.340 -0.000 0.000 0.244 3 Q C -1.360 174.646 176.000 0.010 0.000 1.081 3 Q CA 0.167 55.974 55.803 0.006 0.000 0.418 3 Q CB -1.047 27.695 28.738 0.006 0.000 5.261 3 Q HN -0.132 nan 8.270 nan 0.000 0.328 4 E N -0.013 120.194 120.200 0.012 0.000 2.437 4 E HA 0.190 4.540 4.350 -0.000 0.000 0.189 4 E C 0.457 177.070 176.600 0.022 0.000 1.054 4 E CA 0.447 56.857 56.400 0.017 0.000 0.874 4 E CB -0.077 29.632 29.700 0.016 0.000 1.011 4 E HN 0.425 nan 8.360 nan 0.000 0.474 5 N N 0.195 118.907 118.700 0.021 0.000 2.398 5 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 5 N C 1.106 176.635 175.510 0.031 0.000 1.122 5 N CA 0.255 53.321 53.050 0.027 0.000 0.866 5 N CB 0.314 38.815 38.487 0.022 0.000 0.970 5 N HN -0.000 nan 8.380 nan 0.000 0.462 6 E N -0.122 120.094 120.200 0.025 0.000 2.435 6 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 6 E C 1.293 177.917 176.600 0.039 0.000 1.029 6 E CA 0.300 56.715 56.400 0.025 0.000 0.865 6 E CB 0.324 30.031 29.700 0.011 0.000 0.833 6 E HN 0.356 nan 8.360 nan 0.000 0.510 7 R N -0.196 120.330 120.500 0.042 0.000 2.167 7 R HA 0.146 4.486 4.340 -0.000 0.000 0.201 7 R C 1.705 178.043 176.300 0.064 0.000 1.024 7 R CA -0.060 56.072 56.100 0.052 0.000 1.053 7 R CB 0.123 30.447 30.300 0.040 0.000 0.987 7 R HN 0.010 nan 8.270 nan 0.000 0.493 8 N N 1.039 119.774 118.700 0.059 0.000 2.588 8 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 8 N C 1.285 176.855 175.510 0.100 0.000 1.094 8 N CA 1.024 54.116 53.050 0.069 0.000 0.921 8 N CB 0.188 38.709 38.487 0.057 0.000 0.959 8 N HN 0.204 nan 8.380 nan 0.000 0.448 9 I N -1.054 119.583 120.570 0.111 0.000 2.900 9 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 9 I C 2.196 178.419 176.117 0.176 0.000 1.102 9 I CA 0.447 61.849 61.300 0.170 0.000 1.457 9 I CB -0.276 37.812 38.000 0.148 0.000 1.285 9 I HN -0.133 nan 8.210 nan 0.000 0.459 10 S N 0.305 116.087 115.700 0.137 0.000 2.382 10 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 10 S C 2.262 176.976 174.600 0.190 0.000 1.027 10 S CA 1.389 59.695 58.200 0.176 0.000 0.991 10 S CB -0.197 63.070 63.200 0.113 0.000 0.823 10 S HN 0.251 nan 8.310 nan 0.000 0.469 11 R N 0.118 120.686 120.500 0.114 0.000 2.075 11 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 11 R C 2.362 178.700 176.300 0.064 0.000 1.140 11 R CA 1.678 57.822 56.100 0.073 0.000 0.928 11 R CB -0.849 29.480 30.300 0.050 0.000 0.834 11 R HN 0.412 nan 8.270 nan 0.000 0.429 12 L N 0.405 121.677 121.223 0.082 0.000 2.089 12 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 12 L C 1.941 178.786 176.870 -0.042 0.000 1.079 12 L CA 1.791 56.679 54.840 0.081 0.000 0.758 12 L CB -0.620 41.519 42.059 0.133 0.000 0.891 12 L HN 0.319 nan 8.230 nan 0.000 0.433 13 W N 0.809 121.927 121.300 -0.304 0.000 2.354 13 W HA -0.172 4.488 4.660 -0.000 0.000 0.315 13 W C 2.642 179.012 176.519 -0.247 0.000 1.206 13 W CA 2.073 59.072 57.345 -0.576 0.000 1.290 13 W CB -0.251 28.940 29.460 -0.449 0.000 1.152 13 W HN 0.031 nan 8.180 nan 0.000 0.489 14 R N -0.030 120.288 120.500 -0.304 0.000 2.115 14 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 14 R C 2.317 178.447 176.300 -0.283 0.000 1.100 14 R CA 1.183 57.003 56.100 -0.467 0.000 0.980 14 R CB -0.864 29.307 30.300 -0.215 0.000 0.875 14 R HN 0.215 nan 8.270 nan 0.000 0.445 15 A N 0.513 123.262 122.820 -0.118 0.000 2.067 15 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 15 A C 1.751 179.391 177.584 0.093 0.000 1.158 15 A CA 0.816 52.847 52.037 -0.010 0.000 0.661 15 A CB -0.375 18.661 19.000 0.060 0.000 0.801 15 A HN 0.315 nan 8.150 nan 0.000 0.452 16 F N 0.304 120.149 119.950 -0.175 0.000 2.147 16 F HA 0.053 4.580 4.527 -0.000 0.000 0.291 16 F C 2.265 177.929 175.800 -0.227 0.000 1.093 16 F CA 1.369 59.275 58.000 -0.156 0.000 1.263 16 F CB -0.383 38.327 39.000 -0.482 0.000 1.036 16 F HN 0.212 nan 8.300 nan 0.000 0.481 17 R N -0.189 120.036 120.500 -0.458 0.000 2.094 17 R HA -0.177 4.162 4.340 -0.000 0.000 0.239 17 R C 1.965 178.050 176.300 -0.358 0.000 1.137 17 R CA 2.398 58.191 56.100 -0.512 0.000 0.943 17 R CB -0.944 28.959 30.300 -0.662 0.000 0.850 17 R HN 0.247 nan 8.270 nan 0.000 0.433 18 T N 0.525 114.910 114.554 -0.281 0.000 2.849 18 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 18 T C 1.748 176.390 174.700 -0.096 0.000 1.066 18 T CA 1.292 63.289 62.100 -0.172 0.000 1.130 18 T CB -0.093 68.695 68.868 -0.132 0.000 0.864 18 T HN 0.088 nan 8.240 nan 0.000 0.481 19 V N 1.499 121.342 119.914 -0.118 0.000 2.343 19 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 19 V C 2.543 178.579 176.094 -0.095 0.000 1.051 19 V CA 1.383 63.635 62.300 -0.080 0.000 1.036 19 V CB -0.394 31.438 31.823 0.013 0.000 0.654 19 V HN 0.424 nan 8.190 nan 0.000 0.451 20 K N 0.452 120.740 120.400 -0.186 0.000 1.973 20 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 20 K C 2.050 178.601 176.600 -0.081 0.000 1.047 20 K CA 1.682 57.880 56.287 -0.148 0.000 0.937 20 K CB -0.621 31.713 32.500 -0.277 0.000 0.721 20 K HN 0.532 nan 8.250 nan 0.000 0.440 21 E N 0.885 121.036 120.200 -0.081 0.000 2.233 21 E HA -0.210 4.139 4.350 -0.000 0.000 0.199 21 E C 1.968 178.594 176.600 0.045 0.000 1.004 21 E CA 1.352 57.754 56.400 0.003 0.000 0.819 21 E CB -0.203 29.509 29.700 0.021 0.000 0.738 21 E HN 0.291 nan 8.360 nan 0.000 0.478 22 M N 0.200 119.776 119.600 -0.041 0.000 2.098 22 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 22 M C 2.120 178.286 176.300 -0.223 0.000 1.072 22 M CA 1.356 56.469 55.300 -0.312 0.000 1.133 22 M CB 0.132 32.474 32.600 -0.430 0.000 1.344 22 M HN -0.009 nan 8.290 nan 0.000 0.414 23 V N 2.137 121.992 119.914 -0.098 0.000 2.343 23 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 23 V C 2.445 178.618 176.094 0.132 0.000 1.051 23 V CA 2.328 64.642 62.300 0.024 0.000 1.036 23 V CB -1.352 30.484 31.823 0.022 0.000 0.654 23 V HN 0.628 nan 8.190 nan 0.000 0.451 24 K N 0.017 120.457 120.400 0.067 0.000 2.217 24 K HA -0.172 4.147 4.320 -0.000 0.000 0.202 24 K C 1.483 178.087 176.600 0.008 0.000 1.051 24 K CA 1.879 58.197 56.287 0.053 0.000 0.952 24 K CB -0.352 32.143 32.500 -0.008 0.000 0.736 24 K HN 0.328 nan 8.250 nan 0.000 0.453 25 D N 1.174 121.572 120.400 -0.003 0.000 2.144 25 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 25 D C 1.916 178.189 176.300 -0.045 0.000 0.978 25 D CA 0.686 54.691 54.000 0.008 0.000 0.833 25 D CB 0.087 40.934 40.800 0.077 0.000 0.961 25 D HN 0.159 nan 8.370 nan 0.000 0.470 26 R N -0.657 119.780 120.500 -0.104 0.000 2.159 26 R HA -0.037 4.302 4.340 -0.000 0.000 0.237 26 R C 1.440 177.569 176.300 -0.286 0.000 1.131 26 R CA 1.358 57.358 56.100 -0.168 0.000 0.982 26 R CB -0.035 30.206 30.300 -0.099 0.000 0.868 26 R HN 0.350 nan 8.270 nan 0.000 0.453 27 G N -1.719 106.931 108.800 -0.250 0.000 2.672 27 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.197 27 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.197 27 G C 0.019 174.792 174.900 -0.212 0.000 0.995 27 G CA -0.559 44.385 45.100 -0.260 0.000 0.754 27 G HN 0.218 nan 8.290 nan 0.000 0.505 28 Y N -0.522 119.801 120.300 0.038 0.000 2.240 28 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 28 Y C 0.288 176.272 175.900 0.140 0.000 1.326 28 Y CA -0.604 57.551 58.100 0.092 0.000 1.569 28 Y CB 0.482 38.975 38.460 0.055 0.000 1.426 28 Y HN 0.030 nan 8.280 nan 0.000 0.587 29 F N 1.818 121.920 119.950 0.254 0.000 2.361 29 F HA 0.498 5.025 4.527 -0.000 0.000 0.364 29 F C -1.286 174.596 175.800 0.137 0.000 1.120 29 F CA -0.669 57.424 58.000 0.156 0.000 1.102 29 F CB 0.065 39.146 39.000 0.136 0.000 1.183 29 F HN 0.139 nan 8.300 nan 0.000 0.476 30 I N 4.415 124.845 120.570 -0.233 0.000 2.534 30 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 30 I C -0.104 175.837 176.117 -0.293 0.000 1.077 30 I CA -0.547 60.670 61.300 -0.138 0.000 1.051 30 I CB 2.263 40.230 38.000 -0.054 0.000 1.234 30 I HN 0.572 nan 8.210 nan 0.000 0.425 31 T N 1.619 116.072 114.554 -0.167 0.000 2.926 31 T HA 0.066 4.416 4.350 -0.000 0.000 0.307 31 T C 0.807 175.451 174.700 -0.094 0.000 1.059 31 T CA -0.168 61.855 62.100 -0.128 0.000 1.122 31 T CB 1.072 69.945 68.868 0.009 0.000 0.972 31 T HN 0.590 nan 8.240 nan 0.000 0.545 32 Q N 0.898 120.653 119.800 -0.075 0.000 2.297 32 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 32 Q C 2.032 178.026 176.000 -0.010 0.000 0.962 32 Q CA 1.536 57.314 55.803 -0.042 0.000 0.879 32 Q CB -0.336 28.384 28.738 -0.030 0.000 0.947 32 Q HN 0.913 nan 8.270 nan 0.000 0.462 33 E N -0.038 120.165 120.200 0.005 0.000 2.085 33 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 33 E C 1.724 178.344 176.600 0.032 0.000 0.994 33 E CA 1.184 57.601 56.400 0.029 0.000 0.801 33 E CB -0.052 29.672 29.700 0.040 0.000 0.743 33 E HN 0.510 nan 8.360 nan 0.000 0.453 34 E N 0.398 120.603 120.200 0.008 0.000 2.150 34 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 34 E C 2.055 178.635 176.600 -0.033 0.000 0.985 34 E CA 0.687 57.085 56.400 -0.003 0.000 0.814 34 E CB 0.313 29.987 29.700 -0.043 0.000 0.752 34 E HN 0.032 nan 8.360 nan 0.000 0.466 35 V N 1.415 121.294 119.914 -0.059 0.000 2.255 35 V HA -0.172 3.947 4.120 -0.000 0.000 0.243 35 V C 1.192 177.266 176.094 -0.033 0.000 1.038 35 V CA 1.511 63.754 62.300 -0.095 0.000 1.008 35 V CB -0.316 31.453 31.823 -0.089 0.000 0.645 35 V HN 0.213 nan 8.190 nan 0.000 0.449 36 E N 1.034 121.245 120.200 0.018 0.000 2.888 36 E HA 0.023 4.372 4.350 -0.000 0.000 0.271 36 E C 0.012 176.700 176.600 0.147 0.000 1.527 36 E CA -0.127 56.321 56.400 0.079 0.000 1.700 36 E CB -0.354 29.386 29.700 0.066 0.000 1.410 36 E HN 0.349 nan 8.360 nan 0.000 0.445 37 L N 2.387 123.731 121.223 0.201 0.000 2.401 37 L HA 0.177 4.517 4.340 -0.000 0.000 0.283 37 L C -2.357 174.775 176.870 0.436 0.000 1.151 37 L CA -1.701 53.314 54.840 0.292 0.000 0.942 37 L CB 0.196 42.468 42.059 0.354 0.000 1.283 37 L HN -0.096 nan 8.230 nan 0.000 0.442 38 P HA -0.121 nan 4.420 nan 0.000 0.266 38 P C 0.672 177.986 177.300 0.022 0.000 1.193 38 P CA -0.239 62.989 63.100 0.215 0.000 0.770 38 P CB 0.603 32.358 31.700 0.092 0.000 0.836 39 L N 2.836 123.805 121.223 -0.423 0.000 2.081 39 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 39 L C 1.953 178.517 176.870 -0.510 0.000 1.080 39 L CA 1.921 56.072 54.840 -1.149 0.000 0.754 39 L CB -1.167 40.099 42.059 -1.322 0.000 0.893 39 L HN 0.352 nan 8.230 nan 0.000 0.433 40 E N 0.067 120.112 120.200 -0.258 0.000 2.086 40 E HA -0.297 4.053 4.350 -0.000 0.000 0.205 40 E C 1.675 178.230 176.600 -0.074 0.000 1.027 40 E CA 2.188 58.508 56.400 -0.133 0.000 0.830 40 E CB -0.328 29.326 29.700 -0.077 0.000 0.751 40 E HN 0.635 nan 8.360 nan 0.000 0.456 41 D N -1.036 119.356 120.400 -0.012 0.000 2.340 41 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 41 D C 1.207 177.569 176.300 0.104 0.000 1.039 41 D CA -0.106 53.914 54.000 0.034 0.000 0.866 41 D CB -0.121 40.715 40.800 0.059 0.000 0.913 41 D HN 0.063 nan 8.370 nan 0.000 0.523 42 F N 1.242 121.183 119.950 -0.016 0.000 2.325 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 42 F C 1.936 177.734 175.800 -0.003 0.000 1.090 42 F CA 1.012 59.050 58.000 0.062 0.000 1.392 42 F CB 0.167 39.229 39.000 0.104 0.000 1.053 42 F HN -0.234 nan 8.300 nan 0.000 0.521 43 K N 0.269 120.625 120.400 -0.074 0.000 2.025 43 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 43 K C 2.265 178.757 176.600 -0.180 0.000 1.049 43 K CA 1.144 57.342 56.287 -0.147 0.000 0.933 43 K CB -0.401 32.049 32.500 -0.084 0.000 0.714 43 K HN 0.266 nan 8.250 nan 0.000 0.438 44 A N 1.377 124.113 122.820 -0.139 0.000 1.933 44 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 44 A C 1.890 179.340 177.584 -0.223 0.000 1.175 44 A CA 1.615 53.566 52.037 -0.144 0.000 0.628 44 A CB -0.236 18.705 19.000 -0.098 0.000 0.814 44 A HN 0.294 nan 8.150 nan 0.000 0.444 45 K N -2.275 117.945 120.400 -0.299 0.000 2.044 45 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 45 K C 1.117 177.232 176.600 -0.808 0.000 1.045 45 K CA 1.415 57.375 56.287 -0.545 0.000 0.951 45 K CB -0.094 32.078 32.500 -0.546 0.000 0.738 45 K HN 0.600 nan 8.250 nan 0.000 0.443 46 Y N -0.738 119.227 120.300 -0.559 0.000 2.481 46 Y HA 0.198 4.748 4.550 -0.000 0.000 0.247 46 Y C 0.437 176.033 175.900 -0.506 0.000 1.151 46 Y CA -0.870 56.851 58.100 -0.631 0.000 1.238 46 Y CB 0.682 38.534 38.460 -1.013 0.000 1.179 46 Y HN -0.048 nan 8.280 nan 0.000 0.524 47 C N 2.249 121.354 119.300 -0.325 0.000 2.463 47 C HA 0.248 4.708 4.460 -0.000 0.000 0.380 47 C C 0.754 175.662 174.990 -0.136 0.000 1.264 47 C CA -0.861 58.040 59.018 -0.195 0.000 2.161 47 C CB -0.437 27.206 27.740 -0.161 0.000 2.515 47 C HN 0.593 nan 8.230 nan 0.000 0.565 48 D N 0.949 121.297 120.400 -0.087 0.000 2.478 48 D HA 0.194 4.834 4.640 -0.000 0.000 0.274 48 D C 1.330 177.598 176.300 -0.053 0.000 1.234 48 D CA -0.114 53.848 54.000 -0.062 0.000 1.069 48 D CB 0.205 40.984 40.800 -0.035 0.000 1.113 48 D HN 0.371 nan 8.370 nan 0.000 0.571 49 S N -0.878 114.798 115.700 -0.039 0.000 2.425 49 S HA -0.391 4.079 4.470 -0.000 0.000 0.256 49 S C 1.654 176.236 174.600 -0.030 0.000 1.101 49 S CA 2.342 60.523 58.200 -0.032 0.000 1.188 49 S CB -0.543 62.645 63.200 -0.021 0.000 1.085 49 S HN 0.569 nan 8.310 nan 0.000 0.439 50 M N 0.007 119.592 119.600 -0.025 0.000 2.294 50 M HA 0.232 4.712 4.480 -0.000 0.000 0.257 50 M C 1.167 177.451 176.300 -0.027 0.000 1.151 50 M CA 2.119 57.406 55.300 -0.021 0.000 1.088 50 M CB -0.182 32.410 32.600 -0.013 0.000 1.168 50 M HN 0.373 nan 8.290 nan 0.000 0.463 51 G N 0.647 109.432 108.800 -0.025 0.000 5.515 51 G HA2 0.316 4.275 3.960 -0.000 0.000 0.198 51 G HA3 0.316 4.275 3.960 -0.000 0.000 0.198 51 G C -0.944 173.944 174.900 -0.020 0.000 0.858 51 G CA -0.622 44.461 45.100 -0.029 0.000 0.634 51 G HN 0.351 nan 8.290 nan 0.000 0.290 52 R N 0.461 120.947 120.500 -0.023 0.000 2.795 52 R HA 0.558 4.898 4.340 -0.000 0.000 0.275 52 R C -2.941 173.348 176.300 -0.017 0.000 0.981 52 R CA -1.942 54.154 56.100 -0.007 0.000 0.917 52 R CB 2.924 33.225 30.300 0.002 0.000 1.202 52 R HN 0.019 nan 8.270 nan 0.000 0.469 53 P HA 0.093 nan 4.420 nan 0.000 0.286 53 P C -1.170 176.134 177.300 0.006 0.000 1.321 53 P CA -0.568 62.531 63.100 -0.002 0.000 0.790 53 P CB 1.111 32.854 31.700 0.071 0.000 0.897 54 Q N 3.126 122.917 119.800 -0.016 0.000 2.344 54 Q HA 0.142 4.482 4.340 -0.000 0.000 0.253 54 Q C 1.288 177.304 176.000 0.026 0.000 1.050 54 Q CA 0.180 55.993 55.803 0.017 0.000 0.912 54 Q CB 0.319 29.065 28.738 0.014 0.000 1.258 54 Q HN 0.277 nan 8.270 nan 0.000 0.443 55 R N 2.509 123.043 120.500 0.058 0.000 2.062 55 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 55 R C 1.217 177.588 176.300 0.119 0.000 1.125 55 R CA 0.868 57.014 56.100 0.077 0.000 0.966 55 R CB 0.071 30.470 30.300 0.165 0.000 0.861 55 R HN 0.468 nan 8.270 nan 0.000 0.433 56 K N 0.486 120.972 120.400 0.144 0.000 2.286 56 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 56 K C 1.918 178.617 176.600 0.164 0.000 1.045 56 K CA 1.197 57.584 56.287 0.167 0.000 0.935 56 K CB -0.045 32.543 32.500 0.146 0.000 0.737 56 K HN 0.093 nan 8.250 nan 0.000 0.460 57 M N -0.125 119.558 119.600 0.138 0.000 2.388 57 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 57 M C 1.802 178.243 176.300 0.235 0.000 1.088 57 M CA 0.988 56.391 55.300 0.172 0.000 1.134 57 M CB 0.228 32.914 32.600 0.143 0.000 1.384 57 M HN 0.096 nan 8.290 nan 0.000 0.447 58 M N -0.612 119.034 119.600 0.076 0.000 2.099 58 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 58 M C 0.666 177.071 176.300 0.176 0.000 1.067 58 M CA 0.689 55.887 55.300 -0.170 0.000 1.124 58 M CB -0.466 31.684 32.600 -0.749 0.000 1.353 58 M HN 0.021 nan 8.290 nan 0.000 0.410 59 S N 2.727 118.556 115.700 0.216 0.000 3.357 59 S HA -0.110 4.360 4.470 -0.000 0.000 0.355 59 S C -0.018 174.632 174.600 0.083 0.000 0.712 59 S CA 0.204 58.467 58.200 0.104 0.000 2.083 59 S CB -1.817 61.438 63.200 0.093 0.000 1.143 59 S HN 0.330 nan 8.310 nan 0.000 0.628 60 F N 0.835 120.738 119.950 -0.078 0.000 2.294 60 F HA 0.715 5.242 4.527 -0.000 0.000 0.319 60 F C 0.300 176.043 175.800 -0.095 0.000 1.107 60 F CA -1.490 56.532 58.000 0.036 0.000 1.094 60 F CB 0.665 39.731 39.000 0.110 0.000 1.508 60 F HN 0.367 nan 8.300 nan 0.000 0.506 61 Q N 1.026 120.840 119.800 0.024 0.000 2.683 61 Q HA 0.849 5.189 4.340 -0.000 0.000 0.302 61 Q C -2.011 173.927 176.000 -0.104 0.000 1.042 61 Q CA -1.377 54.365 55.803 -0.102 0.000 0.773 61 Q CB 2.022 30.940 28.738 0.299 0.000 1.508 61 Q HN 1.053 nan 8.270 nan 0.000 0.459 62 A N 1.053 123.726 122.820 -0.245 0.000 2.475 62 A HA 0.782 5.102 4.320 -0.000 0.000 0.301 62 A C -1.557 175.930 177.584 -0.161 0.000 1.059 62 A CA -0.789 51.096 52.037 -0.254 0.000 0.710 62 A CB 1.486 20.083 19.000 -0.672 0.000 1.288 62 A HN 0.637 nan 8.150 nan 0.000 0.408 63 N N 1.160 119.922 118.700 0.104 0.000 2.225 63 N HA 0.595 5.335 4.740 -0.000 0.000 0.298 63 N C -3.127 172.644 175.510 0.435 0.000 1.076 63 N CA -1.391 51.804 53.050 0.242 0.000 0.792 63 N CB 2.077 40.661 38.487 0.162 0.000 1.498 63 N HN 0.275 nan 8.380 nan 0.000 0.474 64 P HA 0.027 nan 4.420 nan 0.000 0.269 64 P C 0.244 177.694 177.300 0.251 0.000 1.215 64 P CA -0.056 63.220 63.100 0.294 0.000 0.780 64 P CB 0.177 31.974 31.700 0.162 0.000 0.898 65 T N -1.376 113.350 114.554 0.287 0.000 2.795 65 T HA 0.009 4.359 4.350 -0.000 0.000 0.314 65 T C 1.130 175.922 174.700 0.152 0.000 1.069 65 T CA -0.024 62.273 62.100 0.328 0.000 1.071 65 T CB 0.323 69.411 68.868 0.367 0.000 0.988 65 T HN 0.275 nan 8.240 nan 0.000 0.543 66 E N -0.217 120.042 120.200 0.099 0.000 2.338 66 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 66 E C 1.931 178.574 176.600 0.072 0.000 1.007 66 E CA 0.851 57.285 56.400 0.057 0.000 0.849 66 E CB -0.122 29.592 29.700 0.024 0.000 0.774 66 E HN 0.866 nan 8.360 nan 0.000 0.506 67 E N -0.884 119.376 120.200 0.099 0.000 2.427 67 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 67 E C 1.143 177.791 176.600 0.081 0.000 1.028 67 E CA 0.641 57.091 56.400 0.083 0.000 0.864 67 E CB 0.204 29.961 29.700 0.096 0.000 0.813 67 E HN 0.112 nan 8.360 nan 0.000 0.514 68 S N 0.614 116.374 115.700 0.099 0.000 2.404 68 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 68 S C 1.653 176.322 174.600 0.116 0.000 1.040 68 S CA 0.056 58.326 58.200 0.116 0.000 0.957 68 S CB 0.125 63.380 63.200 0.091 0.000 0.826 68 S HN 0.302 nan 8.310 nan 0.000 0.491 69 I N 2.014 122.639 120.570 0.091 0.000 3.241 69 I HA -0.021 4.149 4.170 -0.000 0.000 0.280 69 I C 2.146 178.290 176.117 0.045 0.000 1.320 69 I CA 0.662 62.008 61.300 0.077 0.000 1.413 69 I CB -1.506 36.532 38.000 0.065 0.000 1.060 69 I HN 0.251 nan 8.210 nan 0.000 0.500 70 S N 1.193 116.913 115.700 0.033 0.000 2.317 70 S HA -0.076 4.394 4.470 -0.000 0.000 0.212 70 S C 1.999 176.564 174.600 -0.057 0.000 1.030 70 S CA 0.917 59.115 58.200 -0.003 0.000 0.970 70 S CB 0.167 63.368 63.200 0.002 0.000 0.928 70 S HN 0.328 nan 8.310 nan 0.000 0.451 71 K N -0.672 119.674 120.400 -0.091 0.000 2.097 71 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 71 K C -0.423 175.828 176.600 -0.582 0.000 1.050 71 K CA 0.851 56.948 56.287 -0.318 0.000 0.938 71 K CB -0.013 32.302 32.500 -0.309 0.000 0.718 71 K HN 0.366 nan 8.250 nan 0.000 0.442 72 F N 0.627 120.576 119.950 -0.002 0.000 2.691 72 F HA 0.237 4.764 4.527 -0.000 0.000 0.371 72 F C -2.329 173.473 175.800 0.004 0.000 1.159 72 F CA -2.074 55.924 58.000 -0.004 0.000 1.174 72 F CB 1.737 40.724 39.000 -0.022 0.000 1.419 72 F HN -0.168 nan 8.300 nan 0.000 0.514 73 P HA 0.172 nan 4.420 nan 0.000 0.226 73 P C -0.180 177.183 177.300 0.104 0.000 1.758 73 P CA 0.477 63.634 63.100 0.095 0.000 0.896 73 P CB 0.366 32.095 31.700 0.049 0.000 1.784 74 D N -1.691 118.791 120.400 0.137 0.000 2.218 74 D HA 0.089 4.729 4.640 -0.000 0.000 0.307 74 D C 0.592 176.952 176.300 0.100 0.000 1.086 74 D CA 0.099 54.165 54.000 0.110 0.000 0.886 74 D CB 0.068 40.936 40.800 0.113 0.000 1.645 74 D HN 0.183 nan 8.370 nan 0.000 0.523 75 M N 1.054 120.712 119.600 0.096 0.000 2.238 75 M HA 0.345 4.825 4.480 -0.000 0.000 0.350 75 M C 0.650 177.034 176.300 0.140 0.000 1.321 75 M CA 0.746 56.090 55.300 0.074 0.000 1.097 75 M CB 0.954 33.517 32.600 -0.061 0.000 1.713 75 M HN 0.111 nan 8.290 nan 0.000 0.455 76 G N 2.088 111.013 108.800 0.209 0.000 2.607 76 G HA2 0.174 4.134 3.960 -0.000 0.000 0.162 76 G HA3 0.174 4.134 3.960 -0.000 0.000 0.162 76 G C -0.917 174.145 174.900 0.271 0.000 1.583 76 G CA -0.302 44.932 45.100 0.223 0.000 0.779 76 G HN 0.592 nan 8.290 nan 0.000 0.747 77 S N 0.739 116.572 115.700 0.221 0.000 2.422 77 S HA 0.622 5.092 4.470 -0.000 0.000 0.308 77 S C -0.665 173.944 174.600 0.016 0.000 1.097 77 S CA -0.301 58.025 58.200 0.211 0.000 1.099 77 S CB 1.275 64.773 63.200 0.496 0.000 0.976 77 S HN 0.504 nan 8.310 nan 0.000 0.471 78 L N 4.067 125.089 121.223 -0.335 0.000 2.325 78 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 78 L C -1.223 175.259 176.870 -0.646 0.000 1.023 78 L CA -0.578 53.953 54.840 -0.515 0.000 0.811 78 L CB 1.178 42.700 42.059 -0.894 0.000 1.249 78 L HN 0.793 nan 8.230 nan 0.000 0.431 79 W N 6.878 127.684 121.300 -0.824 0.000 2.424 79 W HA 0.551 5.210 4.660 -0.000 0.000 0.318 79 W C -1.809 174.418 176.519 -0.487 0.000 1.016 79 W CA -0.836 56.015 57.345 -0.824 0.000 1.268 79 W CB 1.735 30.636 29.460 -0.932 0.000 1.297 79 W HN 0.265 nan 8.180 nan 0.000 0.428 80 V N 5.263 124.437 119.914 -1.234 0.000 2.465 80 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 80 V C -0.334 174.903 176.094 -1.427 0.000 1.045 80 V CA -0.210 61.397 62.300 -1.154 0.000 0.938 80 V CB 1.505 32.630 31.823 -1.163 0.000 0.986 80 V HN 0.580 nan 8.190 nan 0.000 0.467 81 E N 3.656 123.407 120.200 -0.749 0.000 2.281 81 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 81 E C -1.506 175.101 176.600 0.012 0.000 0.893 81 E CA -0.581 55.641 56.400 -0.297 0.000 0.798 81 E CB 1.103 30.796 29.700 -0.012 0.000 1.245 81 E HN 0.421 nan 8.360 nan 0.000 0.410 82 F N 2.442 122.395 119.950 0.005 0.000 2.418 82 F HA 0.330 4.857 4.527 -0.000 0.000 0.341 82 F C 0.426 176.311 175.800 0.141 0.000 1.120 82 F CA -0.504 57.542 58.000 0.076 0.000 1.232 82 F CB 1.073 40.115 39.000 0.069 0.000 1.175 82 F HN 0.414 nan 8.300 nan 0.000 0.569 83 C N 3.916 123.382 119.300 0.277 0.000 2.322 83 C HA 0.281 4.741 4.460 -0.000 0.000 0.324 83 C C 1.331 176.434 174.990 0.188 0.000 1.284 83 C CA -0.683 58.484 59.018 0.249 0.000 1.606 83 C CB 0.083 27.949 27.740 0.209 0.000 2.251 83 C HN 0.840 nan 8.230 nan 0.000 0.502 84 D N 1.537 122.042 120.400 0.175 0.000 2.183 84 D HA -0.011 4.629 4.640 -0.000 0.000 0.203 84 D C 0.547 176.909 176.300 0.104 0.000 0.969 84 D CA 1.094 55.173 54.000 0.131 0.000 0.842 84 D CB 0.380 41.251 40.800 0.119 0.000 0.957 84 D HN 0.710 nan 8.370 nan 0.000 0.484 85 E N 0.502 120.767 120.200 0.108 0.000 2.283 85 E HA 0.114 4.464 4.350 -0.000 0.000 0.278 85 E C -1.652 174.981 176.600 0.056 0.000 1.027 85 E CA -1.583 54.864 56.400 0.079 0.000 0.843 85 E CB 1.776 31.528 29.700 0.086 0.000 1.062 85 E HN 0.026 nan 8.360 nan 0.000 0.401 86 P HA -0.050 nan 4.420 nan 0.000 0.214 86 P C 0.590 177.897 177.300 0.011 0.000 1.163 86 P CA 0.475 63.596 63.100 0.033 0.000 0.881 86 P CB 0.316 32.035 31.700 0.032 0.000 0.775 87 S N 0.634 116.338 115.700 0.005 0.000 4.087 87 S HA 0.216 4.686 4.470 -0.000 0.000 0.213 87 S C -0.117 174.469 174.600 -0.024 0.000 1.415 87 S CA -0.486 57.706 58.200 -0.014 0.000 0.893 87 S CB -1.400 61.798 63.200 -0.003 0.000 1.529 87 S HN -0.242 nan 8.310 nan 0.000 0.457 88 V N 4.055 123.931 119.914 -0.062 0.000 2.427 88 V HA 0.504 4.624 4.120 -0.000 0.000 0.268 88 V C 1.193 177.250 176.094 -0.062 0.000 1.046 88 V CA -0.140 62.124 62.300 -0.059 0.000 0.970 88 V CB 0.629 32.367 31.823 -0.141 0.000 1.001 88 V HN 0.689 nan 8.190 nan 0.000 0.476 89 G N 2.519 111.315 108.800 -0.007 0.000 2.938 89 G HA2 0.401 4.361 3.960 -0.000 0.000 0.258 89 G HA3 0.401 4.361 3.960 -0.000 0.000 0.258 89 G C 0.604 175.518 174.900 0.023 0.000 1.356 89 G CA -0.382 44.715 45.100 -0.005 0.000 1.052 89 G HN 0.405 nan 8.290 nan 0.000 0.550 90 V N -0.184 119.742 119.914 0.020 0.000 3.383 90 V HA 0.048 4.168 4.120 -0.000 0.000 0.272 90 V C 2.055 178.177 176.094 0.047 0.000 1.181 90 V CA 1.691 64.010 62.300 0.033 0.000 1.171 90 V CB -0.688 31.147 31.823 0.021 0.000 0.800 90 V HN 0.651 nan 8.190 nan 0.000 0.515 91 K N -1.375 119.057 120.400 0.052 0.000 2.350 91 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 91 K C 1.793 178.442 176.600 0.082 0.000 1.084 91 K CA 1.071 57.393 56.287 0.058 0.000 0.967 91 K CB 0.421 32.948 32.500 0.046 0.000 0.950 91 K HN 0.454 nan 8.250 nan 0.000 0.512 92 T N 1.040 115.656 114.554 0.103 0.000 3.057 92 T HA -0.019 4.331 4.350 -0.000 0.000 0.254 92 T C 1.527 176.347 174.700 0.200 0.000 1.094 92 T CA 0.314 62.503 62.100 0.149 0.000 1.088 92 T CB 0.085 69.050 68.868 0.163 0.000 0.934 92 T HN 0.021 nan 8.240 nan 0.000 0.497 93 M N 1.680 121.389 119.600 0.182 0.000 2.117 93 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 93 M C 1.864 178.250 176.300 0.143 0.000 1.065 93 M CA 1.528 56.939 55.300 0.186 0.000 1.114 93 M CB -0.265 32.422 32.600 0.146 0.000 1.361 93 M HN -0.197 nan 8.290 nan 0.000 0.408 94 K N -0.584 119.884 120.400 0.113 0.000 2.209 94 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 94 K C 1.784 178.444 176.600 0.101 0.000 1.048 94 K CA 1.774 58.117 56.287 0.093 0.000 0.940 94 K CB -0.720 31.821 32.500 0.068 0.000 0.729 94 K HN 0.485 nan 8.250 nan 0.000 0.451 95 T N 0.548 115.175 114.554 0.121 0.000 2.821 95 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 95 T C 1.638 176.414 174.700 0.128 0.000 1.046 95 T CA 0.775 62.944 62.100 0.116 0.000 1.139 95 T CB -0.263 68.681 68.868 0.127 0.000 0.871 95 T HN 0.100 nan 8.240 nan 0.000 0.454 96 F N 1.683 121.611 119.950 -0.036 0.000 2.128 96 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 96 F C 2.340 178.137 175.800 -0.005 0.000 1.100 96 F CA 0.662 58.609 58.000 -0.088 0.000 1.260 96 F CB -0.393 38.394 39.000 -0.354 0.000 1.009 96 F HN -0.116 nan 8.300 nan 0.000 0.476 97 V N 0.381 120.405 119.914 0.183 0.000 2.392 97 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 97 V C 2.424 178.539 176.094 0.034 0.000 1.059 97 V CA 1.439 63.805 62.300 0.111 0.000 1.051 97 V CB -0.613 31.270 31.823 0.100 0.000 0.658 97 V HN 0.307 nan 8.190 nan 0.000 0.455 98 I N -0.231 120.355 120.570 0.027 0.000 2.315 98 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 98 I C 2.408 178.490 176.117 -0.057 0.000 1.117 98 I CA 1.976 63.269 61.300 -0.011 0.000 1.404 98 I CB -0.900 37.102 38.000 0.003 0.000 1.071 98 I HN 0.497 nan 8.210 nan 0.000 0.419 99 H N 1.248 120.224 119.070 -0.155 0.000 2.270 99 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 99 H C 2.226 177.379 175.328 -0.291 0.000 1.077 99 H CA 2.127 58.028 56.048 -0.245 0.000 1.294 99 H CB -0.139 29.429 29.762 -0.323 0.000 1.371 99 H HN 0.197 nan 8.280 nan 0.000 0.491 100 I N 0.165 120.597 120.570 -0.230 0.000 2.226 100 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 100 I C 2.646 178.636 176.117 -0.211 0.000 1.100 100 I CA 1.426 62.618 61.300 -0.180 0.000 1.374 100 I CB -0.386 37.633 38.000 0.031 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 Q N 1.695 121.409 119.800 -0.144 0.000 2.012 101 Q HA -0.322 4.018 4.340 -0.000 0.000 0.211 101 Q C 1.903 177.791 176.000 -0.187 0.000 1.009 101 Q CA 2.505 58.234 55.803 -0.123 0.000 0.866 101 Q CB -0.205 28.484 28.738 -0.081 0.000 0.945 101 Q HN 0.468 nan 8.270 nan 0.000 0.414 102 E N -0.640 119.419 120.200 -0.235 0.000 2.208 102 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 102 E C 1.722 178.109 176.600 -0.355 0.000 0.988 102 E CA 0.626 56.876 56.400 -0.250 0.000 0.828 102 E CB 0.113 29.682 29.700 -0.219 0.000 0.763 102 E HN 0.180 nan 8.360 nan 0.000 0.478 103 K N 0.549 120.632 120.400 -0.529 0.000 2.439 103 K HA -0.038 4.282 4.320 -0.000 0.000 0.197 103 K C 0.460 176.612 176.600 -0.746 0.000 1.041 103 K CA 0.198 56.020 56.287 -0.776 0.000 0.970 103 K CB -0.015 31.752 32.500 -1.222 0.000 0.773 103 K HN 0.108 nan 8.250 nan 0.000 0.479 104 N N 0.041 118.470 118.700 -0.452 0.000 2.747 104 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 104 N C -0.335 175.063 175.510 -0.186 0.000 1.107 104 N CA 0.403 53.291 53.050 -0.269 0.000 0.707 104 N CB -1.408 36.948 38.487 -0.218 0.000 1.054 104 N HN 0.098 nan 8.380 nan 0.000 0.555 105 F N 0.430 120.307 119.950 -0.120 0.000 2.331 105 F HA 0.047 4.574 4.527 -0.000 0.000 0.293 105 F C 2.161 177.947 175.800 -0.024 0.000 1.277 105 F CA 0.242 58.200 58.000 -0.071 0.000 1.204 105 F CB 0.362 39.315 39.000 -0.079 0.000 1.374 105 F HN 0.029 nan 8.300 nan 0.000 0.520 106 Q N -0.999 118.953 119.800 0.253 0.000 2.577 106 Q HA 0.136 4.476 4.340 -0.000 0.000 0.242 106 Q C -0.560 175.500 176.000 0.099 0.000 0.818 106 Q CA 0.365 56.252 55.803 0.140 0.000 0.962 106 Q CB 1.199 30.015 28.738 0.129 0.000 1.272 106 Q HN 0.586 nan 8.270 nan 0.000 0.593 107 T N 0.353 114.944 114.554 0.062 0.000 2.797 107 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 107 T C -0.201 174.489 174.700 -0.017 0.000 0.991 107 T CA -0.630 61.477 62.100 0.011 0.000 0.979 107 T CB 1.754 70.618 68.868 -0.007 0.000 0.943 107 T HN 0.207 nan 8.240 nan 0.000 0.444 108 G N 2.900 111.722 108.800 0.036 0.000 2.744 108 G HA2 0.549 4.509 3.960 -0.000 0.000 0.309 108 G HA3 0.549 4.509 3.960 -0.000 0.000 0.309 108 G C -0.571 174.367 174.900 0.063 0.000 1.328 108 G CA -0.558 44.630 45.100 0.146 0.000 1.034 108 G HN 0.623 nan 8.290 nan 0.000 0.518 109 I N 3.089 123.601 120.570 -0.096 0.000 2.312 109 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 109 I C -0.721 175.286 176.117 -0.182 0.000 1.031 109 I CA -1.362 59.767 61.300 -0.285 0.000 1.293 109 I CB 0.975 38.687 38.000 -0.480 0.000 1.403 109 I HN 0.241 nan 8.210 nan 0.000 0.484 110 F N 7.487 127.197 119.950 -0.400 0.000 2.350 110 F HA 0.282 4.809 4.527 -0.000 0.000 0.365 110 F C 0.381 175.994 175.800 -0.312 0.000 1.122 110 F CA -1.048 56.680 58.000 -0.453 0.000 1.139 110 F CB 1.099 39.803 39.000 -0.493 0.000 1.220 110 F HN 0.092 nan 8.300 nan 0.000 0.499 111 V N 8.365 128.235 119.914 -0.074 0.000 2.224 111 V HA 0.009 4.129 4.120 -0.000 0.000 0.289 111 V C -0.119 175.812 176.094 -0.273 0.000 1.518 111 V CA -0.691 61.403 62.300 -0.344 0.000 1.533 111 V CB -2.071 29.263 31.823 -0.814 0.000 1.460 111 V HN 0.522 nan 8.190 nan 0.000 0.515 112 Y N 0.871 120.935 120.300 -0.395 0.000 2.550 112 Y HA 0.262 4.812 4.550 -0.000 0.000 0.343 112 Y C 1.390 177.166 175.900 -0.206 0.000 1.245 112 Y CA -0.222 57.627 58.100 -0.418 0.000 1.462 112 Y CB 0.646 38.713 38.460 -0.655 0.000 1.340 112 Y HN 0.512 nan 8.280 nan 0.000 0.604 113 Q N 0.691 120.456 119.800 -0.058 0.000 2.390 113 Q HA 0.140 4.480 4.340 -0.000 0.000 0.216 113 Q C 0.503 176.500 176.000 -0.005 0.000 0.916 113 Q CA 0.496 56.254 55.803 -0.075 0.000 0.911 113 Q CB 0.192 28.933 28.738 0.006 0.000 1.035 113 Q HN 0.727 nan 8.270 nan 0.000 0.541 114 N N 0.538 119.311 118.700 0.122 0.000 2.646 114 N HA 0.095 4.835 4.740 -0.000 0.000 0.214 114 N C -0.348 175.269 175.510 0.178 0.000 1.042 114 N CA 1.069 54.185 53.050 0.109 0.000 0.925 114 N CB 0.660 39.179 38.487 0.054 0.000 1.383 114 N HN 0.375 nan 8.380 nan 0.000 0.439 115 N N -0.378 118.402 118.700 0.132 0.000 3.501 115 N HA 0.152 4.892 4.740 -0.000 0.000 0.235 115 N C -1.824 173.457 175.510 -0.382 0.000 1.442 115 N CA -0.537 52.468 53.050 -0.074 0.000 0.872 115 N CB 0.908 39.371 38.487 -0.040 0.000 1.414 115 N HN -0.231 nan 8.380 nan 0.000 0.485 116 I N 0.999 121.225 120.570 -0.573 0.000 2.377 116 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 116 I C 0.748 176.721 176.117 -0.239 0.000 0.987 116 I CA -0.376 60.648 61.300 -0.460 0.000 1.185 116 I CB 1.070 38.722 38.000 -0.580 0.000 1.341 116 I HN 0.741 nan 8.210 nan 0.000 0.455 117 T N 3.913 118.374 114.554 -0.155 0.000 2.888 117 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 117 T C -1.579 173.073 174.700 -0.080 0.000 1.001 117 T CA -1.123 60.921 62.100 -0.092 0.000 1.147 117 T CB 0.696 69.530 68.868 -0.057 0.000 0.931 117 T HN 0.377 nan 8.240 nan 0.000 0.541 118 P HA -0.170 nan 4.420 nan 0.000 0.220 118 P C 1.694 178.974 177.300 -0.033 0.000 1.155 118 P CA 1.225 64.297 63.100 -0.046 0.000 0.880 118 P CB -0.121 31.559 31.700 -0.033 0.000 0.790 119 S N -1.017 114.668 115.700 -0.025 0.000 2.402 119 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 119 S C 2.014 176.610 174.600 -0.007 0.000 1.021 119 S CA 1.065 59.258 58.200 -0.012 0.000 0.974 119 S CB -0.748 62.448 63.200 -0.006 0.000 0.800 119 S HN 0.194 nan 8.310 nan 0.000 0.484 120 A N 1.378 124.188 122.820 -0.016 0.000 1.969 120 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 120 A C 1.937 179.522 177.584 0.002 0.000 1.169 120 A CA 1.075 53.110 52.037 -0.002 0.000 0.635 120 A CB -0.507 18.484 19.000 -0.016 0.000 0.810 120 A HN 0.506 nan 8.150 nan 0.000 0.445 121 M N -1.297 118.291 119.600 -0.019 0.000 2.659 121 M HA 0.020 4.500 4.480 -0.000 0.000 0.243 121 M C 1.525 177.828 176.300 0.005 0.000 1.111 121 M CA 0.654 55.948 55.300 -0.011 0.000 1.070 121 M CB -0.002 32.578 32.600 -0.033 0.000 1.525 121 M HN 0.096 nan 8.290 nan 0.000 0.517 122 K N 0.724 121.128 120.400 0.007 0.000 2.217 122 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 122 K C 1.017 177.631 176.600 0.022 0.000 1.051 122 K CA 0.782 57.076 56.287 0.013 0.000 0.952 122 K CB 0.153 32.659 32.500 0.010 0.000 0.736 122 K HN 0.182 nan 8.250 nan 0.000 0.453 123 L N 0.622 121.863 121.223 0.029 0.000 2.912 123 L HA 0.138 4.478 4.340 -0.000 0.000 0.240 123 L C 0.898 177.800 176.870 0.053 0.000 1.262 123 L CA 0.362 55.227 54.840 0.041 0.000 1.058 123 L CB -0.072 42.015 42.059 0.045 0.000 1.383 123 L HN -0.064 nan 8.230 nan 0.000 0.512 124 V N 1.033 120.977 119.914 0.049 0.000 2.521 124 V HA 0.048 4.168 4.120 -0.000 0.000 0.239 124 V C -0.752 175.376 176.094 0.057 0.000 1.053 124 V CA 0.859 63.195 62.300 0.060 0.000 1.073 124 V CB -0.535 31.323 31.823 0.058 0.000 0.746 124 V HN 0.312 nan 8.190 nan 0.000 0.476 125 P HA 0.058 nan 4.420 nan 0.000 0.255 125 P C 1.078 178.401 177.300 0.038 0.000 1.301 125 P CA 0.632 63.758 63.100 0.042 0.000 0.817 125 P CB -0.232 31.489 31.700 0.036 0.000 1.259 126 S N -0.099 115.625 115.700 0.040 0.000 2.593 126 S HA 0.043 4.513 4.470 -0.000 0.000 0.217 126 S C 1.034 175.652 174.600 0.030 0.000 0.966 126 S CA -0.230 57.989 58.200 0.033 0.000 0.914 126 S CB -0.704 62.514 63.200 0.031 0.000 0.776 126 S HN 0.209 nan 8.310 nan 0.000 0.523 127 I N -0.088 120.504 120.570 0.036 0.000 2.692 127 I HA 0.558 4.728 4.170 -0.000 0.000 0.285 127 I C -3.418 172.717 176.117 0.030 0.000 1.191 127 I CA -2.774 58.544 61.300 0.029 0.000 1.128 127 I CB -0.239 37.778 38.000 0.029 0.000 1.585 127 I HN -0.196 nan 8.210 nan 0.000 0.558 128 P HA 0.370 nan 4.420 nan 0.000 0.271 128 P C -1.812 175.501 177.300 0.022 0.000 1.218 128 P CA -0.556 62.560 63.100 0.026 0.000 0.780 128 P CB 0.249 31.962 31.700 0.022 0.000 0.901 129 P HA 0.059 nan 4.420 nan 0.000 0.216 129 P C 0.006 177.329 177.300 0.038 0.000 1.156 129 P CA 0.441 63.559 63.100 0.030 0.000 0.855 129 P CB -0.383 31.336 31.700 0.031 0.000 0.786 130 A N 0.797 123.643 122.820 0.043 0.000 2.608 130 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 130 A C 0.647 178.265 177.584 0.057 0.000 1.018 130 A CA 0.841 52.911 52.037 0.056 0.000 0.766 130 A CB -0.743 18.298 19.000 0.068 0.000 0.928 130 A HN 0.405 nan 8.150 nan 0.000 0.512 131 T N 0.182 114.770 114.554 0.057 0.000 2.883 131 T HA 0.798 5.148 4.350 -0.000 0.000 0.284 131 T C -0.256 174.480 174.700 0.062 0.000 1.041 131 T CA -0.658 61.476 62.100 0.058 0.000 1.007 131 T CB 1.256 70.153 68.868 0.048 0.000 1.220 131 T HN 0.493 nan 8.240 nan 0.000 0.552 132 I N 0.485 121.093 120.570 0.063 0.000 2.619 132 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 132 I C -1.093 175.051 176.117 0.044 0.000 1.100 132 I CA -0.771 60.565 61.300 0.060 0.000 1.043 132 I CB 2.553 40.616 38.000 0.106 0.000 1.239 132 I HN 0.704 nan 8.210 nan 0.000 0.420 133 E N 3.540 123.733 120.200 -0.011 0.000 2.220 133 E HA 0.332 4.682 4.350 -0.000 0.000 0.256 133 E C -0.923 175.685 176.600 0.012 0.000 0.881 133 E CA -0.751 55.669 56.400 0.033 0.000 0.766 133 E CB 1.691 31.393 29.700 0.003 0.000 1.187 133 E HN 0.566 nan 8.360 nan 0.000 0.419 134 T N 0.285 114.980 114.554 0.236 0.000 2.727 134 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 134 T C -0.425 174.649 174.700 0.624 0.000 0.942 134 T CA -0.599 61.691 62.100 0.316 0.000 0.997 134 T CB -0.021 68.958 68.868 0.184 0.000 0.917 134 T HN 0.090 nan 8.240 nan 0.000 0.487 135 F N 2.675 122.644 119.950 0.032 0.000 2.458 135 F HA 0.489 5.016 4.527 -0.000 0.000 0.336 135 F C 0.684 176.082 175.800 -0.670 0.000 1.114 135 F CA -2.256 55.640 58.000 -0.174 0.000 0.987 135 F CB 1.289 40.174 39.000 -0.192 0.000 1.130 135 F HN 0.556 nan 8.300 nan 0.000 0.458 136 N N 1.871 120.223 118.700 -0.581 0.000 2.444 136 N HA -0.004 4.736 4.740 -0.000 0.000 0.255 136 N C 1.011 176.230 175.510 -0.485 0.000 1.255 136 N CA 0.266 52.778 53.050 -0.898 0.000 0.933 136 N CB 0.857 39.096 38.487 -0.414 0.000 1.143 136 N HN 0.675 nan 8.380 nan 0.000 0.453 137 E N 1.266 121.219 120.200 -0.412 0.000 2.076 137 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 137 E C 1.317 177.838 176.600 -0.132 0.000 0.979 137 E CA 0.814 57.090 56.400 -0.207 0.000 0.807 137 E CB -0.074 29.550 29.700 -0.126 0.000 0.761 137 E HN 0.707 nan 8.360 nan 0.000 0.454 138 A N 1.118 123.861 122.820 -0.128 0.000 2.125 138 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 138 A C 2.201 179.727 177.584 -0.097 0.000 1.156 138 A CA 1.448 53.433 52.037 -0.087 0.000 0.671 138 A CB -0.298 18.661 19.000 -0.068 0.000 0.794 138 A HN 0.273 nan 8.150 nan 0.000 0.459 139 A N -0.734 122.008 122.820 -0.131 0.000 2.016 139 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 139 A C 1.583 179.095 177.584 -0.120 0.000 1.162 139 A CA 0.875 52.828 52.037 -0.139 0.000 0.662 139 A CB -0.227 18.660 19.000 -0.189 0.000 0.812 139 A HN 0.439 nan 8.150 nan 0.000 0.450 140 L N -0.140 121.024 121.223 -0.099 0.000 2.872 140 L HA 0.141 4.481 4.340 -0.000 0.000 0.245 140 L C 1.197 178.027 176.870 -0.066 0.000 1.211 140 L CA -0.271 54.531 54.840 -0.063 0.000 1.013 140 L CB 0.758 42.799 42.059 -0.030 0.000 1.326 140 L HN 0.120 nan 8.230 nan 0.000 0.525 141 V N -1.018 118.853 119.914 -0.071 0.000 2.535 141 V HA -0.003 4.117 4.120 -0.000 0.000 0.246 141 V C 0.869 176.908 176.094 -0.092 0.000 1.045 141 V CA 0.703 62.962 62.300 -0.068 0.000 1.058 141 V CB 0.286 32.083 31.823 -0.043 0.000 0.689 141 V HN 0.161 nan 8.190 nan 0.000 0.461 142 V N 0.532 120.392 119.914 -0.089 0.000 2.604 142 V HA 0.424 4.544 4.120 -0.000 0.000 0.305 142 V C -0.314 175.712 176.094 -0.114 0.000 1.043 142 V CA -1.004 61.233 62.300 -0.104 0.000 0.888 142 V CB 1.698 33.482 31.823 -0.064 0.000 0.995 142 V HN 0.295 nan 8.190 nan 0.000 0.429 143 N N 2.469 121.072 118.700 -0.161 0.000 2.452 143 N HA 0.134 4.874 4.740 -0.000 0.000 0.266 143 N C 0.999 176.447 175.510 -0.102 0.000 1.209 143 N CA -0.109 52.853 53.050 -0.147 0.000 0.929 143 N CB 0.798 39.126 38.487 -0.265 0.000 1.063 143 N HN 0.728 nan 8.380 nan 0.000 0.472 144 I N 0.956 121.425 120.570 -0.169 0.000 2.546 144 I HA -0.093 4.077 4.170 -0.000 0.000 0.255 144 I C 1.753 177.792 176.117 -0.131 0.000 1.163 144 I CA 1.149 62.350 61.300 -0.166 0.000 1.457 144 I CB -0.717 37.150 38.000 -0.222 0.000 1.092 144 I HN 0.503 nan 8.210 nan 0.000 0.434 145 T N -2.499 111.922 114.554 -0.221 0.000 3.035 145 T HA -0.109 4.240 4.350 -0.000 0.000 0.268 145 T C 1.258 175.979 174.700 0.034 0.000 1.109 145 T CA 0.933 62.952 62.100 -0.135 0.000 1.119 145 T CB -0.847 67.871 68.868 -0.249 0.000 0.900 145 T HN 0.435 nan 8.240 nan 0.000 0.503 146 H N 0.749 119.780 119.070 -0.066 0.000 2.682 146 H HA 0.352 4.908 4.556 -0.000 0.000 0.293 146 H C -0.309 175.036 175.328 0.029 0.000 1.080 146 H CA -0.193 55.843 56.048 -0.019 0.000 1.189 146 H CB -0.678 29.071 29.762 -0.022 0.000 1.311 146 H HN 0.581 nan 8.280 nan 0.000 0.599 147 H N -0.832 118.239 119.070 0.001 0.000 2.529 147 H HA 0.157 4.713 4.556 -0.000 0.000 0.348 147 H C 0.991 176.302 175.328 -0.028 0.000 1.079 147 H CA -0.532 55.508 56.048 -0.014 0.000 1.198 147 H CB 1.012 30.761 29.762 -0.022 0.000 1.521 147 H HN 0.175 nan 8.280 nan 0.000 0.514 148 E N 2.886 122.846 120.200 -0.399 0.000 2.239 148 E HA -0.346 4.003 4.350 -0.000 0.000 0.240 148 E C 1.597 178.156 176.600 -0.068 0.000 1.079 148 E CA 2.646 58.905 56.400 -0.235 0.000 0.991 148 E CB -0.115 29.407 29.700 -0.297 0.000 0.863 148 E HN 0.633 nan 8.360 nan 0.000 0.491 149 L N 0.755 122.000 121.223 0.037 0.000 2.046 149 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 149 L C 1.063 177.970 176.870 0.063 0.000 1.077 149 L CA 0.329 55.216 54.840 0.078 0.000 0.747 149 L CB -0.594 41.547 42.059 0.137 0.000 0.896 149 L HN -0.004 nan 8.230 nan 0.000 0.432 150 V N 0.458 120.424 119.914 0.088 0.000 2.446 150 V HA 0.145 4.265 4.120 -0.000 0.000 0.276 150 V C -2.014 174.107 176.094 0.046 0.000 1.030 150 V CA -1.422 60.923 62.300 0.076 0.000 1.033 150 V CB -0.573 31.284 31.823 0.058 0.000 0.993 150 V HN 0.057 nan 8.190 nan 0.000 0.477 151 P HA 0.298 nan 4.420 nan 0.000 0.279 151 P C -0.531 176.779 177.300 0.016 0.000 1.252 151 P CA -0.964 62.116 63.100 -0.034 0.000 0.811 151 P CB 0.602 32.232 31.700 -0.117 0.000 1.035 152 K N 1.782 122.179 120.400 -0.004 0.000 2.412 152 K HA 0.106 4.426 4.320 -0.000 0.000 0.284 152 K C -0.770 175.848 176.600 0.030 0.000 1.046 152 K CA 0.122 56.443 56.287 0.056 0.000 0.999 152 K CB -0.256 32.255 32.500 0.019 0.000 0.941 152 K HN 0.459 nan 8.250 nan 0.000 0.474 153 H N 2.173 121.223 119.070 -0.033 0.000 2.482 153 H HA 0.416 4.972 4.556 -0.000 0.000 0.344 153 H C -0.206 175.119 175.328 -0.005 0.000 1.151 153 H CA -0.768 55.259 56.048 -0.034 0.000 1.300 153 H CB 1.100 30.855 29.762 -0.011 0.000 1.494 153 H HN 0.439 nan 8.280 nan 0.000 0.542 154 I N 1.736 122.366 120.570 0.101 0.000 2.531 154 I HA 0.195 4.365 4.170 -0.000 0.000 0.283 154 I C 0.211 176.395 176.117 0.111 0.000 1.083 154 I CA -0.620 60.732 61.300 0.088 0.000 1.071 154 I CB 1.233 39.260 38.000 0.045 0.000 1.210 154 I HN 0.516 nan 8.210 nan 0.000 0.450 155 R N 5.654 126.232 120.500 0.130 0.000 2.585 155 R HA 0.324 4.664 4.340 -0.000 0.000 0.275 155 R C -1.004 175.463 176.300 0.277 0.000 1.018 155 R CA 0.026 56.220 56.100 0.156 0.000 1.072 155 R CB 0.571 30.904 30.300 0.055 0.000 0.953 155 R HN 0.575 nan 8.270 nan 0.000 0.419 156 L N 1.316 122.710 121.223 0.285 0.000 2.323 156 L HA 0.625 4.965 4.340 -0.000 0.000 0.265 156 L C -0.065 176.989 176.870 0.307 0.000 1.012 156 L CA -0.856 54.152 54.840 0.280 0.000 0.820 156 L CB 1.787 43.963 42.059 0.195 0.000 1.334 156 L HN 0.684 nan 8.230 nan 0.000 0.427 157 S N -0.208 115.556 115.700 0.106 0.000 2.655 157 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 157 S C 1.279 175.927 174.600 0.080 0.000 1.240 157 S CA 0.218 58.438 58.200 0.033 0.000 0.986 157 S CB 1.041 64.043 63.200 -0.332 0.000 0.985 157 S HN 0.953 nan 8.310 nan 0.000 0.562 158 S N 0.341 116.091 115.700 0.083 0.000 2.400 158 S HA -0.142 4.328 4.470 -0.000 0.000 0.232 158 S C 0.961 175.574 174.600 0.023 0.000 1.025 158 S CA 1.812 60.049 58.200 0.062 0.000 0.993 158 S CB -1.000 62.238 63.200 0.062 0.000 0.808 158 S HN 0.767 nan 8.310 nan 0.000 0.478 159 D N 0.615 121.010 120.400 -0.009 0.000 2.305 159 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 159 D C 1.803 178.091 176.300 -0.020 0.000 0.974 159 D CA 0.634 54.621 54.000 -0.021 0.000 0.871 159 D CB -0.239 40.536 40.800 -0.042 0.000 0.947 159 D HN 0.589 nan 8.370 nan 0.000 0.516 160 E N 0.243 120.434 120.200 -0.016 0.000 2.385 160 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 160 E C 1.693 178.306 176.600 0.021 0.000 1.013 160 E CA 0.162 56.563 56.400 0.002 0.000 0.866 160 E CB 0.462 30.168 29.700 0.011 0.000 0.832 160 E HN 0.141 nan 8.360 nan 0.000 0.500 161 K N 1.447 121.866 120.400 0.032 0.000 1.979 161 K HA -0.088 4.231 4.320 -0.000 0.000 0.213 161 K C 2.204 178.807 176.600 0.005 0.000 1.036 161 K CA 0.689 56.995 56.287 0.031 0.000 0.954 161 K CB -0.022 32.508 32.500 0.050 0.000 0.743 161 K HN -0.129 nan 8.250 nan 0.000 0.443 162 R N 0.591 121.095 120.500 0.006 0.000 2.228 162 R HA -0.248 4.092 4.340 -0.000 0.000 0.259 162 R C 1.876 178.166 176.300 -0.017 0.000 1.183 162 R CA 2.155 58.254 56.100 -0.003 0.000 1.002 162 R CB -0.117 30.182 30.300 -0.002 0.000 0.879 162 R HN 0.332 nan 8.270 nan 0.000 0.467 163 E N 0.112 120.298 120.200 -0.024 0.000 2.075 163 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 163 E C 1.885 178.447 176.600 -0.064 0.000 0.969 163 E CA 0.662 57.036 56.400 -0.042 0.000 0.815 163 E CB -0.356 29.322 29.700 -0.037 0.000 0.776 163 E HN 0.249 nan 8.360 nan 0.000 0.457 164 L N 0.582 121.766 121.223 -0.065 0.000 2.012 164 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 164 L C 2.159 179.009 176.870 -0.033 0.000 1.073 164 L CA 1.600 56.376 54.840 -0.106 0.000 0.748 164 L CB -0.561 41.363 42.059 -0.225 0.000 0.891 164 L HN 0.317 nan 8.230 nan 0.000 0.431 165 L N -0.436 120.773 121.223 -0.024 0.000 2.353 165 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 165 L C 2.223 179.098 176.870 0.008 0.000 1.133 165 L CA 1.761 56.603 54.840 0.003 0.000 0.798 165 L CB -0.611 41.450 42.059 0.002 0.000 0.922 165 L HN 0.534 nan 8.230 nan 0.000 0.445 166 K N -1.245 119.143 120.400 -0.019 0.000 2.350 166 K HA 0.019 4.339 4.320 -0.000 0.000 0.196 166 K C 1.755 178.314 176.600 -0.067 0.000 1.084 166 K CA -0.402 55.867 56.287 -0.030 0.000 0.967 166 K CB 0.392 32.872 32.500 -0.034 0.000 0.950 166 K HN 0.040 nan 8.250 nan 0.000 0.512 167 R N -0.116 120.301 120.500 -0.137 0.000 2.328 167 R HA -0.064 4.276 4.340 -0.000 0.000 0.207 167 R C 0.503 176.534 176.300 -0.448 0.000 1.056 167 R CA 0.992 56.918 56.100 -0.290 0.000 1.016 167 R CB -0.226 29.848 30.300 -0.377 0.000 0.872 167 R HN 0.384 nan 8.270 nan 0.000 0.471 168 Y N 0.301 120.564 120.300 -0.061 0.000 2.563 168 Y HA 0.146 4.696 4.550 -0.000 0.000 0.250 168 Y C 0.320 176.199 175.900 -0.036 0.000 1.126 168 Y CA -0.679 57.392 58.100 -0.050 0.000 1.231 168 Y CB 0.608 39.025 38.460 -0.072 0.000 1.288 168 Y HN -0.031 nan 8.280 nan 0.000 0.537 169 R N 0.203 120.749 120.500 0.077 0.000 3.322 169 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 169 R C -1.235 175.094 176.300 0.048 0.000 0.987 169 R CA 0.528 56.653 56.100 0.043 0.000 0.666 169 R CB -3.117 27.198 30.300 0.025 0.000 1.072 169 R HN 0.411 nan 8.270 nan 0.000 0.447 170 L N 0.206 121.461 121.223 0.053 0.000 2.421 170 L HA 0.436 4.775 4.340 -0.000 0.000 0.263 170 L C 1.127 178.009 176.870 0.021 0.000 1.122 170 L CA -0.781 54.080 54.840 0.034 0.000 0.804 170 L CB 0.581 42.656 42.059 0.026 0.000 1.150 170 L HN 0.099 nan 8.230 nan 0.000 0.457 171 K N 0.307 120.717 120.400 0.016 0.000 2.090 171 K HA 0.086 4.406 4.320 -0.000 0.000 0.250 171 K C 0.855 177.463 176.600 0.013 0.000 1.004 171 K CA -0.362 55.933 56.287 0.013 0.000 0.919 171 K CB 1.085 33.592 32.500 0.012 0.000 1.045 171 K HN 0.538 nan 8.250 nan 0.000 0.471 172 E N 0.457 120.665 120.200 0.014 0.000 2.085 172 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 172 E C 1.676 178.286 176.600 0.016 0.000 0.994 172 E CA 1.923 58.333 56.400 0.016 0.000 0.801 172 E CB 0.109 29.820 29.700 0.019 0.000 0.743 172 E HN 0.679 nan 8.360 nan 0.000 0.453 173 S N 0.451 116.159 115.700 0.014 0.000 2.370 173 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 173 S C 1.770 176.377 174.600 0.011 0.000 1.033 173 S CA 1.064 59.272 58.200 0.013 0.000 1.011 173 S CB -0.419 62.788 63.200 0.012 0.000 0.852 173 S HN 0.292 nan 8.310 nan 0.000 0.457 174 Q N 0.457 120.262 119.800 0.008 0.000 2.576 174 Q HA 0.128 4.468 4.340 -0.000 0.000 0.218 174 Q C -0.097 175.900 176.000 -0.005 0.000 0.983 174 Q CA 0.161 55.966 55.803 0.003 0.000 0.920 174 Q CB -0.290 28.450 28.738 0.004 0.000 0.973 174 Q HN 0.421 nan 8.270 nan 0.000 0.528 175 L N 1.030 122.253 121.223 -0.000 0.000 2.421 175 L HA 0.310 4.650 4.340 -0.000 0.000 0.263 175 L C -1.987 174.889 176.870 0.009 0.000 1.122 175 L CA -2.063 52.776 54.840 -0.002 0.000 0.804 175 L CB 0.209 42.276 42.059 0.013 0.000 1.150 175 L HN -0.112 nan 8.230 nan 0.000 0.457 176 P HA 0.162 nan 4.420 nan 0.000 0.267 176 P C -0.849 176.470 177.300 0.032 0.000 1.200 176 P CA 0.117 63.230 63.100 0.023 0.000 0.772 176 P CB 0.556 32.271 31.700 0.026 0.000 0.855 177 R N 1.643 122.162 120.500 0.031 0.000 2.873 177 R HA 0.776 5.116 4.340 -0.000 0.000 0.264 177 R C -0.410 175.913 176.300 0.038 0.000 1.026 177 R CA -1.005 55.116 56.100 0.035 0.000 1.002 177 R CB 1.732 32.049 30.300 0.028 0.000 1.174 177 R HN 0.422 nan 8.270 nan 0.000 0.488 178 I N 0.398 120.993 120.570 0.043 0.000 2.785 178 I HA 0.214 4.384 4.170 -0.000 0.000 0.302 178 I C -0.819 175.317 176.117 0.031 0.000 1.069 178 I CA -0.960 60.366 61.300 0.043 0.000 1.045 178 I CB 2.190 40.228 38.000 0.062 0.000 1.236 178 I HN 0.377 nan 8.210 nan 0.000 0.429 179 Q N 5.328 125.140 119.800 0.021 0.000 2.286 179 Q HA 0.182 4.522 4.340 -0.000 0.000 0.257 179 Q C 0.698 176.705 176.000 0.011 0.000 0.941 179 Q CA -0.072 55.738 55.803 0.012 0.000 0.912 179 Q CB 1.432 30.172 28.738 0.003 0.000 1.192 179 Q HN 0.630 nan 8.270 nan 0.000 0.410 180 R N 2.531 123.040 120.500 0.015 0.000 2.133 180 R HA -0.204 4.136 4.340 -0.000 0.000 0.247 180 R C 1.060 177.367 176.300 0.012 0.000 1.151 180 R CA 2.023 58.134 56.100 0.020 0.000 0.971 180 R CB 0.022 30.337 30.300 0.023 0.000 0.866 180 R HN 0.615 nan 8.270 nan 0.000 0.447 181 A N 0.317 123.136 122.820 -0.002 0.000 2.379 181 A HA 0.067 4.387 4.320 -0.000 0.000 0.236 181 A C -0.152 177.405 177.584 -0.045 0.000 1.272 181 A CA -0.302 51.722 52.037 -0.021 0.000 0.886 181 A CB -0.075 18.913 19.000 -0.021 0.000 0.962 181 A HN 0.374 nan 8.150 nan 0.000 0.504 182 D N 0.990 121.369 120.400 -0.035 0.000 2.434 182 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 182 D C -1.390 174.859 176.300 -0.084 0.000 1.185 182 D CA -1.278 52.692 54.000 -0.049 0.000 0.886 182 D CB 1.093 41.877 40.800 -0.027 0.000 1.148 182 D HN -0.005 nan 8.370 nan 0.000 0.483 183 P HA -0.256 nan 4.420 nan 0.000 0.225 183 P C 1.330 178.533 177.300 -0.162 0.000 1.154 183 P CA 1.175 64.185 63.100 -0.150 0.000 0.885 183 P CB 0.222 31.836 31.700 -0.144 0.000 0.785 184 V N -1.598 118.207 119.914 -0.182 0.000 2.575 184 V HA 0.041 4.161 4.120 -0.000 0.000 0.242 184 V C 2.482 178.523 176.094 -0.087 0.000 1.045 184 V CA 1.314 63.478 62.300 -0.226 0.000 1.065 184 V CB -1.868 29.641 31.823 -0.523 0.000 0.717 184 V HN 0.062 nan 8.190 nan 0.000 0.467 185 A N 0.947 123.711 122.820 -0.093 0.000 1.927 185 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 185 A C 2.259 179.864 177.584 0.036 0.000 1.185 185 A CA 2.314 54.340 52.037 -0.018 0.000 0.639 185 A CB -0.739 18.258 19.000 -0.006 0.000 0.820 185 A HN 0.513 nan 8.150 nan 0.000 0.451 186 L N -2.372 118.864 121.223 0.021 0.000 1.989 186 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 186 L C 2.604 179.603 176.870 0.215 0.000 1.071 186 L CA 2.094 56.977 54.840 0.071 0.000 0.749 186 L CB -0.850 41.124 42.059 -0.141 0.000 0.890 186 L HN 0.620 nan 8.230 nan 0.000 0.431 187 Y N 0.245 120.539 120.300 -0.011 0.000 2.465 187 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 187 Y C 1.965 177.901 175.900 0.061 0.000 1.150 187 Y CA 1.270 59.405 58.100 0.059 0.000 1.293 187 Y CB 0.092 38.519 38.460 -0.055 0.000 0.977 187 Y HN 0.100 nan 8.280 nan 0.000 0.556 188 L N -0.978 120.321 121.223 0.126 0.000 2.701 188 L HA 0.342 4.682 4.340 -0.000 0.000 0.238 188 L C 1.197 178.062 176.870 -0.009 0.000 1.106 188 L CA 0.383 55.233 54.840 0.016 0.000 0.898 188 L CB 0.260 42.356 42.059 0.062 0.000 1.188 188 L HN 0.249 nan 8.230 nan 0.000 0.508 189 G N 1.773 110.598 108.800 0.043 0.000 2.401 189 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.283 189 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.283 189 G C -0.086 174.819 174.900 0.009 0.000 1.117 189 G CA -0.418 44.701 45.100 0.032 0.000 1.051 189 G HN 0.014 nan 8.290 nan 0.000 0.510 190 L N -0.719 120.520 121.223 0.027 0.000 2.472 190 L HA 0.613 4.953 4.340 -0.000 0.000 0.260 190 L C 0.860 177.747 176.870 0.028 0.000 1.209 190 L CA 0.654 55.509 54.840 0.025 0.000 0.817 190 L CB 1.073 43.154 42.059 0.037 0.000 1.106 190 L HN 0.470 nan 8.230 nan 0.000 0.479 191 K N -0.406 120.011 120.400 0.030 0.000 2.509 191 K HA 0.354 4.674 4.320 -0.000 0.000 0.266 191 K C -0.782 175.840 176.600 0.037 0.000 0.987 191 K CA -0.874 55.433 56.287 0.033 0.000 0.868 191 K CB 2.177 34.694 32.500 0.029 0.000 1.421 191 K HN 0.496 nan 8.250 nan 0.000 0.444 192 R N 0.661 121.182 120.500 0.035 0.000 2.399 192 R HA 0.296 4.636 4.340 -0.000 0.000 0.324 192 R C 0.407 176.730 176.300 0.039 0.000 1.030 192 R CA 0.916 57.037 56.100 0.036 0.000 0.984 192 R CB -0.089 30.229 30.300 0.031 0.000 0.961 192 R HN 0.765 nan 8.270 nan 0.000 0.433 193 G N 2.310 111.137 108.800 0.044 0.000 2.796 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.198 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.198 193 G C -0.266 174.670 174.900 0.061 0.000 1.062 193 G CA -0.400 44.729 45.100 0.048 0.000 0.752 193 G HN 0.600 nan 8.290 nan 0.000 0.487 194 E N 0.765 121.004 120.200 0.065 0.000 2.392 194 E HA 0.422 4.772 4.350 -0.000 0.000 0.264 194 E C -0.408 176.247 176.600 0.092 0.000 1.024 194 E CA 0.279 56.728 56.400 0.082 0.000 0.903 194 E CB 2.076 31.815 29.700 0.065 0.000 0.963 194 E HN 0.229 nan 8.360 nan 0.000 0.432 195 V N 3.499 123.485 119.914 0.119 0.000 2.487 195 V HA 0.197 4.317 4.120 -0.000 0.000 0.298 195 V C 0.261 176.453 176.094 0.164 0.000 1.028 195 V CA -0.897 61.487 62.300 0.140 0.000 0.860 195 V CB 1.426 33.345 31.823 0.159 0.000 0.991 195 V HN 0.525 nan 8.190 nan 0.000 0.427 196 V N 1.827 121.828 119.914 0.144 0.000 2.904 196 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 196 V C -0.205 175.908 176.094 0.032 0.000 1.067 196 V CA -0.691 61.682 62.300 0.121 0.000 1.044 196 V CB 1.484 33.408 31.823 0.168 0.000 1.050 196 V HN 0.921 nan 8.190 nan 0.000 0.475 197 K N 2.785 123.126 120.400 -0.099 0.000 2.323 197 K HA 0.668 4.988 4.320 -0.000 0.000 0.259 197 K C -1.428 174.926 176.600 -0.409 0.000 0.947 197 K CA -0.762 55.241 56.287 -0.474 0.000 0.819 197 K CB 1.463 33.674 32.500 -0.481 0.000 1.109 197 K HN 0.829 nan 8.250 nan 0.000 0.429 198 I N 6.000 126.251 120.570 -0.531 0.000 2.382 198 I HA 0.297 4.466 4.170 -0.000 0.000 0.285 198 I C -0.047 175.828 176.117 -0.403 0.000 1.007 198 I CA -0.586 60.428 61.300 -0.477 0.000 1.142 198 I CB 1.540 39.206 38.000 -0.558 0.000 1.289 198 I HN 0.528 nan 8.210 nan 0.000 0.453 199 I N 6.527 126.925 120.570 -0.288 0.000 3.282 199 I HA 0.172 4.342 4.170 -0.000 0.000 0.335 199 I C 0.980 177.016 176.117 -0.134 0.000 1.325 199 I CA -0.410 60.767 61.300 -0.205 0.000 1.156 199 I CB -0.310 37.603 38.000 -0.144 0.000 1.644 199 I HN 0.626 nan 8.210 nan 0.000 0.493 200 R N 1.617 122.037 120.500 -0.134 0.000 2.734 200 R HA 0.184 4.524 4.340 -0.000 0.000 0.266 200 R C -0.363 175.937 176.300 -0.001 0.000 1.044 200 R CA -0.264 55.802 56.100 -0.056 0.000 1.128 200 R CB 0.718 31.003 30.300 -0.026 0.000 1.010 200 R HN -0.009 nan 8.270 nan 0.000 0.461 201 K N 1.435 121.835 120.400 0.000 0.000 2.154 201 K HA 0.225 4.545 4.320 -0.000 0.000 0.264 201 K C -0.441 176.177 176.600 0.030 0.000 1.008 201 K CA -0.397 55.897 56.287 0.012 0.000 0.937 201 K CB 1.664 34.160 32.500 -0.005 0.000 1.002 201 K HN 0.664 nan 8.250 nan 0.000 0.469 202 S N 0.077 115.795 115.700 0.031 0.000 2.569 202 S HA 0.146 4.616 4.470 -0.000 0.000 0.280 202 S C 0.126 174.726 174.600 0.000 0.000 1.111 202 S CA -0.716 57.495 58.200 0.019 0.000 0.887 202 S CB 0.976 64.192 63.200 0.026 0.000 1.095 202 S HN 0.620 nan 8.310 nan 0.000 0.476 203 E N 1.273 121.466 120.200 -0.012 0.000 2.445 203 E HA 0.120 4.470 4.350 -0.000 0.000 0.189 203 E C 0.695 177.283 176.600 -0.021 0.000 1.069 203 E CA 0.226 56.617 56.400 -0.015 0.000 0.871 203 E CB 0.267 29.957 29.700 -0.017 0.000 0.991 203 E HN 0.427 nan 8.360 nan 0.000 0.481 204 T N -0.130 114.409 114.554 -0.026 0.000 3.028 204 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 204 T C 0.103 174.790 174.700 -0.023 0.000 0.979 204 T CA 0.621 62.701 62.100 -0.034 0.000 1.004 204 T CB 0.523 69.355 68.868 -0.060 0.000 1.120 204 T HN 0.224 nan 8.240 nan 0.000 0.482 205 S N 0.074 115.767 115.700 -0.013 0.000 2.511 205 S HA 0.539 5.009 4.470 -0.000 0.000 0.233 205 S C 1.339 175.955 174.600 0.027 0.000 1.104 205 S CA 0.196 58.401 58.200 0.009 0.000 1.129 205 S CB 0.624 63.834 63.200 0.017 0.000 1.159 205 S HN 0.467 nan 8.310 nan 0.000 0.451 206 G N 3.896 112.707 108.800 0.019 0.000 3.129 206 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.333 206 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.333 206 G C 0.459 175.378 174.900 0.032 0.000 1.524 206 G CA 1.339 46.451 45.100 0.020 0.000 1.574 206 G HN 0.806 nan 8.290 nan 0.000 0.870 207 R N -1.171 119.357 120.500 0.047 0.000 2.445 207 R HA 0.554 4.894 4.340 -0.000 0.000 0.308 207 R C -1.510 174.868 176.300 0.129 0.000 0.961 207 R CA -0.776 55.358 56.100 0.057 0.000 0.862 207 R CB 1.626 31.944 30.300 0.030 0.000 1.144 207 R HN 0.331 nan 8.270 nan 0.000 0.447 208 Y N 1.766 122.050 120.300 -0.026 0.000 2.338 208 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 208 Y C -1.155 174.720 175.900 -0.041 0.000 0.968 208 Y CA -1.184 56.904 58.100 -0.020 0.000 1.123 208 Y CB 1.528 39.975 38.460 -0.021 0.000 1.165 208 Y HN 0.723 nan 8.280 nan 0.000 0.452 209 A N 4.530 127.112 122.820 -0.396 0.000 2.320 209 A HA 0.640 4.959 4.320 -0.000 0.000 0.287 209 A C -0.293 176.800 177.584 -0.818 0.000 1.181 209 A CA -0.046 51.701 52.037 -0.483 0.000 0.831 209 A CB 0.488 19.387 19.000 -0.169 0.000 1.102 209 A HN 0.727 nan 8.150 nan 0.000 0.513 210 S N 1.146 116.406 115.700 -0.734 0.000 2.671 210 S HA 0.874 5.344 4.470 -0.000 0.000 0.299 210 S C -1.516 172.802 174.600 -0.471 0.000 1.116 210 S CA -0.416 57.484 58.200 -0.500 0.000 0.912 210 S CB 0.783 63.736 63.200 -0.411 0.000 1.130 210 S HN 0.543 nan 8.310 nan 0.000 0.501 211 Y N 0.627 120.823 120.300 -0.173 0.000 2.534 211 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 211 Y C -0.260 175.604 175.900 -0.060 0.000 1.031 211 Y CA -0.875 57.169 58.100 -0.094 0.000 1.022 211 Y CB 1.859 40.280 38.460 -0.065 0.000 1.292 211 Y HN 0.697 nan 8.280 nan 0.000 0.459 212 R N 2.706 123.280 120.500 0.122 0.000 2.533 212 R HA 0.638 4.978 4.340 -0.000 0.000 0.288 212 R C -1.248 175.112 176.300 0.099 0.000 1.039 212 R CA -0.773 55.383 56.100 0.093 0.000 0.909 212 R CB 2.340 32.677 30.300 0.062 0.000 1.195 212 R HN 0.772 nan 8.270 nan 0.000 0.438 213 I N 1.225 121.844 120.570 0.081 0.000 3.327 213 I HA 0.156 4.326 4.170 -0.000 0.000 0.280 213 I C -0.510 175.644 176.117 0.061 0.000 1.207 213 I CA -0.246 61.097 61.300 0.071 0.000 1.280 213 I CB 0.972 39.005 38.000 0.054 0.000 1.417 213 I HN 0.779 nan 8.210 nan 0.000 0.639 214 C N 5.660 124.993 119.300 0.055 0.000 2.493 214 C HA 0.639 5.099 4.460 -0.000 0.000 0.326 214 C C 0.113 175.126 174.990 0.038 0.000 1.200 214 C CA -0.754 58.292 59.018 0.047 0.000 1.739 214 C CB 0.978 28.747 27.740 0.048 0.000 2.300 214 C HN 0.755 nan 8.230 nan 0.000 0.500 215 M N 0.000 119.619 119.600 0.032 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.316 55.300 0.027 0.000 0.988 215 M CB 0.000 32.614 32.600 0.022 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411