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 1a4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKXX XXEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAX XAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM XXXXXIRLGL ALNFSVFYYX XXXXXXXACS LAKTAFDEAI DATA SEQUENCE AELXXXXXXX XXXXXLIMQL LRDNLTLW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 D N 2.338 122.733 120.400 -0.008 0.000 3.335 2 D HA -0.118 4.522 4.640 0.001 0.000 0.254 2 D C 0.759 177.053 176.300 -0.011 0.000 1.055 2 D CA 0.988 54.983 54.000 -0.008 0.000 0.971 2 D CB -0.220 40.576 40.800 -0.007 0.000 0.990 2 D HN 0.479 nan 8.370 nan 0.000 0.423 3 K N 1.074 121.467 120.400 -0.012 0.000 2.044 3 K HA -0.220 4.100 4.320 0.001 0.000 0.210 3 K C 1.388 177.981 176.600 -0.011 0.000 1.049 3 K CA 1.802 58.080 56.287 -0.015 0.000 0.927 3 K CB -0.123 32.369 32.500 -0.015 0.000 0.713 3 K HN 0.320 nan 8.250 nan 0.000 0.443 4 N N 0.379 119.074 118.700 -0.007 0.000 2.571 4 N HA -0.084 4.656 4.740 0.001 0.000 0.189 4 N C 1.232 176.739 175.510 -0.005 0.000 1.154 4 N CA 0.494 53.542 53.050 -0.005 0.000 0.907 4 N CB 0.285 38.771 38.487 -0.002 0.000 0.977 4 N HN 0.355 nan 8.380 nan 0.000 0.449 5 E N -0.378 119.818 120.200 -0.007 0.000 2.251 5 E HA 0.015 4.365 4.350 0.001 0.000 0.194 5 E C 1.144 177.737 176.600 -0.011 0.000 0.964 5 E CA 0.195 56.590 56.400 -0.008 0.000 0.868 5 E CB 0.265 29.960 29.700 -0.009 0.000 0.828 5 E HN 0.128 nan 8.360 nan 0.000 0.481 6 L N 0.988 122.203 121.223 -0.013 0.000 2.141 6 L HA -0.096 4.244 4.340 0.001 0.000 0.209 6 L C 2.337 179.199 176.870 -0.013 0.000 1.094 6 L CA 0.974 55.805 54.840 -0.016 0.000 0.763 6 L CB -1.009 41.037 42.059 -0.021 0.000 0.908 6 L HN 0.104 nan 8.230 nan 0.000 0.437 7 V N -1.020 118.889 119.914 -0.008 0.000 2.283 7 V HA -0.226 3.895 4.120 0.001 0.000 0.243 7 V C 2.303 178.397 176.094 -0.000 0.000 1.039 7 V CA 1.087 63.387 62.300 -0.001 0.000 1.016 7 V CB -0.408 31.416 31.823 0.001 0.000 0.650 7 V HN 0.327 nan 8.190 nan 0.000 0.449 8 Q N -0.493 119.305 119.800 -0.003 0.000 2.515 8 Q HA -0.055 4.285 4.340 0.001 0.000 0.212 8 Q C 2.050 178.045 176.000 -0.008 0.000 0.970 8 Q CA 0.827 56.628 55.803 -0.003 0.000 0.941 8 Q CB -0.088 28.648 28.738 -0.003 0.000 0.998 8 Q HN 0.367 nan 8.270 nan 0.000 0.518 9 K N -0.766 119.627 120.400 -0.012 0.000 2.141 9 K HA 0.141 4.462 4.320 0.001 0.000 0.202 9 K C 1.685 178.271 176.600 -0.023 0.000 1.045 9 K CA 0.976 57.252 56.287 -0.019 0.000 0.971 9 K CB 0.009 32.497 32.500 -0.020 0.000 0.795 9 K HN 0.157 nan 8.250 nan 0.000 0.459 10 A N 1.974 124.783 122.820 -0.018 0.000 1.877 10 A HA -0.183 4.137 4.320 0.001 0.000 0.216 10 A C 2.099 179.677 177.584 -0.010 0.000 1.186 10 A CA 1.766 53.793 52.037 -0.016 0.000 0.620 10 A CB -0.379 18.619 19.000 -0.003 0.000 0.822 10 A HN 0.324 nan 8.150 nan 0.000 0.443 11 K N -0.939 119.461 120.400 0.001 0.000 2.001 11 K HA -0.195 4.126 4.320 0.001 0.000 0.214 11 K C 1.936 178.529 176.600 -0.011 0.000 1.050 11 K CA 1.600 57.892 56.287 0.007 0.000 0.934 11 K CB -0.509 31.997 32.500 0.010 0.000 0.718 11 K HN 0.372 nan 8.250 nan 0.000 0.443 12 L N 1.188 122.399 121.223 -0.020 0.000 2.013 12 L HA -0.244 4.096 4.340 0.001 0.000 0.212 12 L C 2.214 179.051 176.870 -0.056 0.000 1.073 12 L CA 2.135 56.956 54.840 -0.031 0.000 0.753 12 L CB -0.801 41.240 42.059 -0.028 0.000 0.890 12 L HN 0.214 nan 8.230 nan 0.000 0.432 13 A N -0.973 121.806 122.820 -0.068 0.000 1.908 13 A HA -0.290 4.031 4.320 0.001 0.000 0.218 13 A C 2.350 179.818 177.584 -0.192 0.000 1.181 13 A CA 1.922 53.889 52.037 -0.117 0.000 0.627 13 A CB -0.799 18.138 19.000 -0.105 0.000 0.818 13 A HN 0.662 nan 8.150 nan 0.000 0.445 14 E N -0.461 119.657 120.200 -0.136 0.000 2.106 14 E HA -0.243 4.108 4.350 0.001 0.000 0.192 14 E C 2.103 178.637 176.600 -0.110 0.000 0.984 14 E CA 1.276 57.593 56.400 -0.138 0.000 0.806 14 E CB -0.208 29.530 29.700 0.063 0.000 0.750 14 E HN 0.753 nan 8.360 nan 0.000 0.458 15 Q N -0.606 119.158 119.800 -0.060 0.000 2.224 15 Q HA -0.072 4.268 4.340 0.001 0.000 0.203 15 Q C 1.696 177.656 176.000 -0.066 0.000 0.970 15 Q CA 1.120 56.901 55.803 -0.038 0.000 0.865 15 Q CB 0.076 28.801 28.738 -0.022 0.000 0.922 15 Q HN 0.297 nan 8.270 nan 0.000 0.445 16 A N 0.359 123.114 122.820 -0.108 0.000 2.275 16 A HA -0.036 4.284 4.320 0.001 0.000 0.212 16 A C 1.038 178.515 177.584 -0.179 0.000 1.201 16 A CA 0.782 52.750 52.037 -0.114 0.000 0.843 16 A CB 0.163 19.103 19.000 -0.100 0.000 0.873 16 A HN 0.450 nan 8.150 nan 0.000 0.492 17 E N 0.485 120.507 120.200 -0.297 0.000 4.278 17 E HA -0.273 4.078 4.350 0.001 0.000 0.339 17 E C -0.287 175.844 176.600 -0.782 0.000 0.624 17 E CA 1.428 57.523 56.400 -0.509 0.000 1.405 17 E CB -1.934 27.654 29.700 -0.186 0.000 1.797 17 E HN 0.757 nan 8.360 nan 0.000 0.400 18 R N 1.257 121.485 120.500 -0.454 0.000 2.498 18 R HA 0.081 4.422 4.340 0.001 0.000 0.334 18 R C 0.506 176.571 176.300 -0.392 0.000 1.106 18 R CA 0.666 56.577 56.100 -0.315 0.000 0.995 18 R CB -0.449 29.749 30.300 -0.171 0.000 0.989 18 R HN 0.184 nan 8.270 nan 0.000 0.455 19 Y N 1.353 121.632 120.300 -0.034 0.000 2.337 19 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 19 Y C 1.692 177.538 175.900 -0.090 0.000 1.123 19 Y CA 0.938 59.005 58.100 -0.054 0.000 1.201 19 Y CB 0.080 38.516 38.460 -0.039 0.000 1.011 19 Y HN 0.454 nan 8.280 nan 0.000 0.545 20 D N 0.093 120.516 120.400 0.037 0.000 2.218 20 D HA -0.156 4.484 4.640 0.001 0.000 0.204 20 D C 1.289 177.553 176.300 -0.060 0.000 0.976 20 D CA 1.362 55.350 54.000 -0.021 0.000 0.853 20 D CB -0.161 40.637 40.800 -0.003 0.000 0.939 20 D HN 0.371 nan 8.370 nan 0.000 0.481 21 D N -0.091 120.271 120.400 -0.062 0.000 2.120 21 D HA -0.043 4.598 4.640 0.001 0.000 0.202 21 D C 2.027 178.282 176.300 -0.075 0.000 0.972 21 D CA 0.322 54.280 54.000 -0.069 0.000 0.837 21 D CB -0.217 40.537 40.800 -0.077 0.000 0.989 21 D HN 0.129 nan 8.370 nan 0.000 0.469 22 M N 0.475 120.032 119.600 -0.073 0.000 2.086 22 M HA -0.163 4.318 4.480 0.001 0.000 0.261 22 M C 1.948 178.191 176.300 -0.096 0.000 1.067 22 M CA 1.658 56.929 55.300 -0.048 0.000 1.116 22 M CB 0.024 32.641 32.600 0.028 0.000 1.348 22 M HN 0.014 nan 8.290 nan 0.000 0.407 23 A N -0.080 122.622 122.820 -0.197 0.000 2.070 23 A HA -0.020 4.300 4.320 0.001 0.000 0.220 23 A C 2.163 179.544 177.584 -0.339 0.000 1.159 23 A CA 1.712 53.443 52.037 -0.511 0.000 0.656 23 A CB -0.860 17.616 19.000 -0.873 0.000 0.800 23 A HN 0.665 nan 8.150 nan 0.000 0.453 24 A N -0.891 121.827 122.820 -0.172 0.000 1.874 24 A HA -0.076 4.244 4.320 0.001 0.000 0.214 24 A C 2.259 179.811 177.584 -0.053 0.000 1.189 24 A CA 1.462 53.448 52.037 -0.084 0.000 0.615 24 A CB -1.152 17.812 19.000 -0.060 0.000 0.830 24 A HN 0.618 nan 8.150 nan 0.000 0.443 25 C N -0.612 118.656 119.300 -0.052 0.000 2.440 25 C HA -0.057 4.403 4.460 0.001 0.000 0.278 25 C C 2.693 177.668 174.990 -0.026 0.000 1.295 25 C CA 0.997 59.994 59.018 -0.035 0.000 1.738 25 C CB -1.085 26.637 27.740 -0.030 0.000 1.987 25 C HN 0.518 nan 8.230 nan 0.000 0.492 26 M N 1.051 120.639 119.600 -0.020 0.000 2.394 26 M HA -0.039 4.442 4.480 0.001 0.000 0.264 26 M C 2.139 178.460 176.300 0.035 0.000 1.073 26 M CA 1.171 56.480 55.300 0.015 0.000 1.111 26 M CB -1.214 31.414 32.600 0.046 0.000 1.401 26 M HN 0.512 nan 8.290 nan 0.000 0.448 27 K N -0.722 119.705 120.400 0.045 0.000 2.116 27 K HA -0.039 4.281 4.320 0.001 0.000 0.203 27 K C 2.237 178.795 176.600 -0.070 0.000 1.052 27 K CA 1.092 57.407 56.287 0.046 0.000 0.952 27 K CB 0.151 32.720 32.500 0.115 0.000 0.729 27 K HN 0.082 nan 8.250 nan 0.000 0.446 28 S N 0.304 115.971 115.700 -0.055 0.000 2.356 28 S HA -0.109 4.361 4.470 0.001 0.000 0.223 28 S C 1.879 176.417 174.600 -0.104 0.000 1.032 28 S CA 1.283 59.438 58.200 -0.075 0.000 1.005 28 S CB -0.173 63.000 63.200 -0.046 0.000 0.867 28 S HN 0.200 nan 8.310 nan 0.000 0.449 29 V N 0.679 120.546 119.914 -0.078 0.000 2.287 29 V HA -0.171 3.950 4.120 0.001 0.000 0.248 29 V C 2.656 178.672 176.094 -0.131 0.000 1.053 29 V CA 2.340 64.593 62.300 -0.077 0.000 1.027 29 V CB -1.099 30.699 31.823 -0.041 0.000 0.646 29 V HN 0.562 nan 8.190 nan 0.000 0.447 30 T N 0.390 114.844 114.554 -0.167 0.000 2.881 30 T HA -0.180 4.171 4.350 0.001 0.000 0.270 30 T C 1.246 175.606 174.700 -0.567 0.000 1.068 30 T CA 1.493 63.433 62.100 -0.266 0.000 1.131 30 T CB -0.308 68.421 68.868 -0.232 0.000 0.871 30 T HN 0.858 nan 8.240 nan 0.000 0.479 31 E N 0.263 120.064 120.200 -0.665 0.000 2.336 31 E HA 0.272 4.622 4.350 0.001 0.000 0.214 31 E C 0.719 177.084 176.600 -0.392 0.000 1.144 31 E CA -0.372 55.364 56.400 -1.108 0.000 1.294 31 E CB 0.329 29.522 29.700 -0.845 0.000 1.263 31 E HN 0.297 nan 8.360 nan 0.000 0.439 32 Q N 0.705 120.373 119.800 -0.220 0.000 3.078 32 Q HA 0.437 4.777 4.340 0.001 0.000 0.202 32 Q C 0.007 176.027 176.000 0.035 0.000 1.165 32 Q CA 0.019 55.792 55.803 -0.049 0.000 0.377 32 Q CB 0.326 29.033 28.738 -0.052 0.000 5.614 32 Q HN 0.317 nan 8.270 nan 0.000 0.305 33 G N 0.213 109.032 108.800 0.031 0.000 2.404 33 G HA2 0.535 4.496 3.960 0.001 0.000 0.316 33 G HA3 0.535 4.496 3.960 0.001 0.000 0.316 33 G C -0.120 174.804 174.900 0.040 0.000 1.074 33 G CA 0.232 45.367 45.100 0.058 0.000 0.989 33 G HN 0.595 nan 8.290 nan 0.000 0.430 34 A N 2.569 125.430 122.820 0.069 0.000 2.569 34 A HA 0.378 4.698 4.320 0.001 0.000 0.525 34 A C 1.076 178.676 177.584 0.027 0.000 1.217 34 A CA 1.230 53.288 52.037 0.036 0.000 1.719 34 A CB -0.426 18.615 19.000 0.068 0.000 1.235 34 A HN 1.449 nan 8.150 nan 0.000 0.648 35 E N -3.399 116.823 120.200 0.036 0.000 3.375 35 E HA -0.098 4.252 4.350 0.001 0.000 0.160 35 E C -1.524 175.094 176.600 0.031 0.000 1.617 35 E CA 0.206 56.631 56.400 0.043 0.000 0.787 35 E CB -1.618 28.101 29.700 0.033 0.000 1.087 35 E HN 0.444 nan 8.360 nan 0.000 0.375 36 L N 3.210 124.460 121.223 0.046 0.000 2.363 36 L HA 0.271 4.611 4.340 0.001 0.000 0.286 36 L C 0.583 177.460 176.870 0.011 0.000 1.106 36 L CA 0.618 55.476 54.840 0.031 0.000 0.859 36 L CB 0.504 42.594 42.059 0.052 0.000 1.223 36 L HN 0.486 nan 8.230 nan 0.000 0.446 37 S N 2.833 118.534 115.700 0.003 0.000 2.715 37 S HA -0.150 4.321 4.470 0.001 0.000 0.318 37 S C 1.695 176.283 174.600 -0.019 0.000 1.242 37 S CA -0.195 58.001 58.200 -0.007 0.000 1.044 37 S CB 0.123 63.323 63.200 -0.001 0.000 0.760 37 S HN 0.714 nan 8.310 nan 0.000 0.501 38 N N 3.139 121.818 118.700 -0.036 0.000 2.144 38 N HA -0.206 4.534 4.740 0.001 0.000 0.195 38 N C 1.649 177.146 175.510 -0.023 0.000 1.006 38 N CA 2.054 55.072 53.050 -0.053 0.000 0.880 38 N CB -0.357 38.103 38.487 -0.045 0.000 1.018 38 N HN 0.870 nan 8.380 nan 0.000 0.443 39 E N 0.694 120.895 120.200 0.001 0.000 2.028 39 E HA -0.176 4.175 4.350 0.001 0.000 0.191 39 E C 1.496 178.117 176.600 0.034 0.000 0.988 39 E CA 1.065 57.478 56.400 0.022 0.000 0.799 39 E CB 0.008 29.721 29.700 0.022 0.000 0.755 39 E HN 0.463 nan 8.360 nan 0.000 0.447 40 E N 0.477 120.692 120.200 0.026 0.000 2.049 40 E HA -0.280 4.070 4.350 0.001 0.000 0.198 40 E C 2.333 178.969 176.600 0.061 0.000 1.007 40 E CA 1.288 57.710 56.400 0.037 0.000 0.809 40 E CB -0.378 29.335 29.700 0.022 0.000 0.749 40 E HN 0.204 nan 8.360 nan 0.000 0.450 41 R N 1.185 121.705 120.500 0.034 0.000 2.103 41 R HA -0.205 4.135 4.340 0.001 0.000 0.242 41 R C 2.156 178.530 176.300 0.123 0.000 1.142 41 R CA 1.874 57.990 56.100 0.027 0.000 0.960 41 R CB -0.239 29.953 30.300 -0.180 0.000 0.858 41 R HN 0.188 nan 8.270 nan 0.000 0.439 42 N N -0.102 118.668 118.700 0.118 0.000 2.207 42 N HA -0.132 4.608 4.740 0.001 0.000 0.182 42 N C 1.732 177.370 175.510 0.213 0.000 1.020 42 N CA 0.689 53.879 53.050 0.235 0.000 0.858 42 N CB 0.065 38.650 38.487 0.165 0.000 0.991 42 N HN 0.136 nan 8.380 nan 0.000 0.427 43 L N 1.704 123.016 121.223 0.148 0.000 2.081 43 L HA -0.161 4.179 4.340 0.001 0.000 0.212 43 L C 2.388 179.355 176.870 0.163 0.000 1.080 43 L CA 1.087 56.006 54.840 0.131 0.000 0.754 43 L CB -1.244 40.869 42.059 0.090 0.000 0.893 43 L HN 0.281 nan 8.230 nan 0.000 0.433 44 L N -1.172 120.171 121.223 0.200 0.000 1.976 44 L HA -0.198 4.143 4.340 0.001 0.000 0.209 44 L C 2.521 179.596 176.870 0.342 0.000 1.071 44 L CA 2.017 57.017 54.840 0.267 0.000 0.746 44 L CB -0.827 41.387 42.059 0.258 0.000 0.890 44 L HN 0.186 nan 8.230 nan 0.000 0.432 45 S N -1.305 114.613 115.700 0.363 0.000 2.399 45 S HA -0.168 4.302 4.470 0.001 0.000 0.231 45 S C 1.968 176.715 174.600 0.246 0.000 1.022 45 S CA 1.295 59.700 58.200 0.341 0.000 0.983 45 S CB -0.433 62.969 63.200 0.338 0.000 0.803 45 S HN 0.381 nan 8.310 nan 0.000 0.480 46 V N 1.333 121.362 119.914 0.192 0.000 2.379 46 V HA -0.084 4.036 4.120 0.001 0.000 0.245 46 V C 2.395 178.519 176.094 0.051 0.000 1.044 46 V CA 1.625 63.985 62.300 0.101 0.000 1.036 46 V CB -0.741 31.144 31.823 0.103 0.000 0.664 46 V HN 0.497 nan 8.190 nan 0.000 0.453 47 A N -1.287 121.597 122.820 0.107 0.000 1.855 47 A HA -0.196 4.125 4.320 0.001 0.000 0.215 47 A C 2.044 179.628 177.584 -0.000 0.000 1.191 47 A CA 1.913 53.990 52.037 0.067 0.000 0.613 47 A CB -0.964 18.043 19.000 0.012 0.000 0.829 47 A HN 0.576 nan 8.150 nan 0.000 0.442 48 Y N 1.003 121.369 120.300 0.111 0.000 2.256 48 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 48 Y C 2.488 178.505 175.900 0.196 0.000 1.155 48 Y CA 1.989 60.172 58.100 0.139 0.000 1.203 48 Y CB -0.172 38.351 38.460 0.105 0.000 0.980 48 Y HN 0.581 nan 8.280 nan 0.000 0.530 49 K N -0.574 119.997 120.400 0.285 0.000 2.103 49 K HA -0.107 4.214 4.320 0.001 0.000 0.204 49 K C 1.689 178.278 176.600 -0.019 0.000 1.052 49 K CA 1.573 57.945 56.287 0.141 0.000 0.945 49 K CB -0.343 32.211 32.500 0.090 0.000 0.722 49 K HN 0.104 nan 8.250 nan 0.000 0.443 50 N N 0.933 119.558 118.700 -0.125 0.000 2.223 50 N HA -0.108 4.632 4.740 0.001 0.000 0.185 50 N C 1.764 177.207 175.510 -0.112 0.000 1.016 50 N CA 1.455 54.334 53.050 -0.284 0.000 0.863 50 N CB 0.002 37.996 38.487 -0.821 0.000 0.983 50 N HN 0.110 nan 8.380 nan 0.000 0.429 51 V N 0.604 120.509 119.914 -0.015 0.000 2.231 51 V HA -0.122 3.998 4.120 0.001 0.000 0.240 51 V C 2.369 178.491 176.094 0.046 0.000 1.039 51 V CA 1.140 63.465 62.300 0.042 0.000 0.998 51 V CB -0.879 30.976 31.823 0.054 0.000 0.639 51 V HN 0.051 nan 8.190 nan 0.000 0.451 52 V N 1.218 121.194 119.914 0.104 0.000 2.231 52 V HA -0.231 3.890 4.120 0.001 0.000 0.248 52 V C 2.531 178.558 176.094 -0.112 0.000 1.054 52 V CA 2.785 65.115 62.300 0.050 0.000 1.015 52 V CB -1.181 30.752 31.823 0.183 0.000 0.638 52 V HN 0.603 nan 8.190 nan 0.000 0.444 53 G N -0.989 107.713 108.800 -0.164 0.000 2.503 53 G HA2 -0.318 3.643 3.960 0.001 0.000 0.221 53 G HA3 -0.318 3.643 3.960 0.001 0.000 0.221 53 G C 1.773 176.596 174.900 -0.128 0.000 1.131 53 G CA 1.402 46.375 45.100 -0.212 0.000 0.756 53 G HN 0.879 nan 8.290 nan 0.000 0.572 54 A N 0.760 123.535 122.820 -0.074 0.000 1.883 54 A HA -0.062 4.258 4.320 0.001 0.000 0.217 54 A C 2.504 180.073 177.584 -0.026 0.000 1.186 54 A CA 2.096 54.111 52.037 -0.036 0.000 0.624 54 A CB -0.372 18.625 19.000 -0.005 0.000 0.822 54 A HN 0.292 nan 8.150 nan 0.000 0.444 55 R N -0.405 120.080 120.500 -0.025 0.000 2.092 55 R HA 0.030 4.370 4.340 0.001 0.000 0.231 55 R C 2.268 178.571 176.300 0.006 0.000 1.119 55 R CA 1.397 57.495 56.100 -0.002 0.000 0.970 55 R CB -0.450 29.849 30.300 -0.002 0.000 0.864 55 R HN 0.574 nan 8.270 nan 0.000 0.440 56 R N -0.554 119.894 120.500 -0.086 0.000 2.127 56 R HA -0.096 4.244 4.340 0.001 0.000 0.238 56 R C 2.284 178.590 176.300 0.011 0.000 1.134 56 R CA 1.604 57.635 56.100 -0.115 0.000 0.975 56 R CB -0.341 29.784 30.300 -0.292 0.000 0.865 56 R HN 0.180 nan 8.270 nan 0.000 0.447 57 S N 0.026 115.720 115.700 -0.010 0.000 2.348 57 S HA -0.082 4.388 4.470 0.001 0.000 0.219 57 S C 1.964 176.582 174.600 0.029 0.000 1.033 57 S CA 1.335 59.539 58.200 0.006 0.000 0.974 57 S CB -0.048 63.140 63.200 -0.020 0.000 0.868 57 S HN 0.235 nan 8.310 nan 0.000 0.459 58 S N 0.394 116.103 115.700 0.015 0.000 2.359 58 S HA -0.188 4.282 4.470 0.001 0.000 0.223 58 S C 1.272 175.856 174.600 -0.027 0.000 1.039 58 S CA 1.659 59.840 58.200 -0.032 0.000 1.042 58 S CB -0.794 62.367 63.200 -0.064 0.000 0.915 58 S HN 0.775 nan 8.310 nan 0.000 0.439 59 W N 2.595 123.811 121.300 -0.140 0.000 2.342 59 W HA -0.148 4.512 4.660 0.000 0.000 0.297 59 W C 2.372 178.834 176.519 -0.095 0.000 1.213 59 W CA 1.424 58.695 57.345 -0.123 0.000 1.251 59 W CB -0.174 29.228 29.460 -0.097 0.000 1.136 59 W HN 0.166 nan 8.180 nan 0.000 0.526 60 R N -0.692 119.930 120.500 0.204 0.000 2.075 60 R HA -0.196 4.144 4.340 0.001 0.000 0.230 60 R C 2.224 178.481 176.300 -0.072 0.000 1.140 60 R CA 2.052 58.210 56.100 0.096 0.000 0.928 60 R CB -1.468 28.887 30.300 0.091 0.000 0.834 60 R HN 0.174 nan 8.270 nan 0.000 0.429 61 V N 0.523 120.400 119.914 -0.062 0.000 2.295 61 V HA -0.191 3.929 4.120 0.001 0.000 0.246 61 V C 2.110 178.124 176.094 -0.134 0.000 1.049 61 V CA 1.966 64.216 62.300 -0.082 0.000 1.024 61 V CB -0.157 31.635 31.823 -0.052 0.000 0.648 61 V HN 0.300 nan 8.190 nan 0.000 0.447 62 V N -0.434 119.365 119.914 -0.191 0.000 2.720 62 V HA -0.173 3.947 4.120 0.001 0.000 0.256 62 V C 2.483 178.415 176.094 -0.271 0.000 1.082 62 V CA 2.579 64.748 62.300 -0.218 0.000 1.101 62 V CB -0.082 31.559 31.823 -0.304 0.000 0.693 62 V HN 0.703 nan 8.190 nan 0.000 0.479 63 S N 0.036 115.503 115.700 -0.389 0.000 2.406 63 S HA -0.112 4.358 4.470 0.001 0.000 0.224 63 S C 2.119 176.575 174.600 -0.240 0.000 1.030 63 S CA 1.352 59.291 58.200 -0.435 0.000 0.958 63 S CB -0.126 62.629 63.200 -0.741 0.000 0.811 63 S HN 0.914 nan 8.310 nan 0.000 0.489 64 S N 2.081 117.677 115.700 -0.174 0.000 2.382 64 S HA -0.023 4.447 4.470 0.001 0.000 0.228 64 S C 1.723 176.272 174.600 -0.085 0.000 1.027 64 S CA 0.956 59.094 58.200 -0.102 0.000 0.991 64 S CB -0.643 62.515 63.200 -0.070 0.000 0.823 64 S HN 0.496 nan 8.310 nan 0.000 0.469 65 I N 1.528 122.044 120.570 -0.090 0.000 2.761 65 I HA 0.005 4.176 4.170 0.001 0.000 0.261 65 I C 2.771 178.848 176.117 -0.067 0.000 1.198 65 I CA 1.187 62.449 61.300 -0.063 0.000 1.482 65 I CB -0.291 37.681 38.000 -0.048 0.000 1.100 65 I HN 0.451 nan 8.210 nan 0.000 0.445 66 E N 0.968 121.108 120.200 -0.101 0.000 2.152 66 E HA -0.252 4.099 4.350 0.001 0.000 0.192 66 E C 2.208 178.766 176.600 -0.071 0.000 0.983 66 E CA 0.791 57.136 56.400 -0.091 0.000 0.818 66 E CB 0.076 29.695 29.700 -0.135 0.000 0.758 66 E HN 0.443 nan 8.360 nan 0.000 0.467 67 Q N 1.061 120.816 119.800 -0.075 0.000 2.062 67 Q HA -0.056 4.284 4.340 0.001 0.000 0.196 67 Q C 0.479 176.457 176.000 -0.037 0.000 0.967 67 Q CA 0.917 56.688 55.803 -0.053 0.000 0.832 67 Q CB 0.180 28.885 28.738 -0.054 0.000 0.899 67 Q HN 0.033 nan 8.270 nan 0.000 0.442 74 K N 1.719 122.115 120.400 -0.007 0.000 2.097 74 K HA -0.052 4.269 4.320 0.001 0.000 0.205 74 K C 2.082 178.677 176.600 -0.007 0.000 1.050 74 K CA 1.502 57.785 56.287 -0.006 0.000 0.938 74 K CB -0.032 32.464 32.500 -0.007 0.000 0.718 74 K HN -0.065 nan 8.250 nan 0.000 0.442 75 K N 0.711 121.106 120.400 -0.008 0.000 2.442 75 K HA -0.185 4.136 4.320 0.001 0.000 0.198 75 K C 1.937 178.532 176.600 -0.008 0.000 1.044 75 K CA 1.198 57.480 56.287 -0.008 0.000 0.948 75 K CB 0.132 32.626 32.500 -0.009 0.000 0.762 75 K HN 0.234 nan 8.250 nan 0.000 0.472 76 Q N -0.580 119.213 119.800 -0.011 0.000 2.373 76 Q HA -0.047 4.293 4.340 0.001 0.000 0.210 76 Q C 2.032 178.026 176.000 -0.010 0.000 0.913 76 Q CA 0.108 55.901 55.803 -0.016 0.000 0.911 76 Q CB 0.251 28.977 28.738 -0.020 0.000 1.040 76 Q HN 0.226 nan 8.270 nan 0.000 0.521 77 Q N 0.697 120.495 119.800 -0.005 0.000 2.079 77 Q HA -0.168 4.172 4.340 0.001 0.000 0.200 77 Q C 2.086 178.089 176.000 0.005 0.000 0.974 77 Q CA 1.823 57.626 55.803 -0.000 0.000 0.840 77 Q CB -0.063 28.675 28.738 -0.001 0.000 0.898 77 Q HN 0.555 nan 8.270 nan 0.000 0.430 78 M N -1.094 118.507 119.600 0.002 0.000 2.296 78 M HA 0.072 4.552 4.480 0.001 0.000 0.265 78 M C 1.768 178.088 176.300 0.033 0.000 1.064 78 M CA 2.020 57.322 55.300 0.004 0.000 1.109 78 M CB -0.333 32.261 32.600 -0.010 0.000 1.396 78 M HN 0.046 nan 8.290 nan 0.000 0.430 79 A N 0.414 123.251 122.820 0.028 0.000 1.975 79 A HA 0.072 4.392 4.320 0.001 0.000 0.215 79 A C 2.360 179.952 177.584 0.014 0.000 1.170 79 A CA 1.086 53.145 52.037 0.038 0.000 0.656 79 A CB -0.617 18.379 19.000 -0.008 0.000 0.821 79 A HN 0.625 nan 8.150 nan 0.000 0.449 80 R N -0.082 120.418 120.500 -0.000 0.000 2.073 80 R HA -0.136 4.205 4.340 0.001 0.000 0.229 80 R C 2.024 178.344 176.300 0.032 0.000 1.120 80 R CA 1.681 57.776 56.100 -0.008 0.000 0.967 80 R CB -0.240 30.058 30.300 -0.004 0.000 0.862 80 R HN 0.588 nan 8.270 nan 0.000 0.436 81 E N -0.540 119.690 120.200 0.050 0.000 2.058 81 E HA -0.257 4.093 4.350 0.001 0.000 0.194 81 E C 1.710 178.393 176.600 0.138 0.000 0.997 81 E CA 1.571 58.013 56.400 0.069 0.000 0.801 81 E CB -0.274 29.450 29.700 0.040 0.000 0.746 81 E HN 0.351 nan 8.360 nan 0.000 0.450 82 Y N 1.210 121.501 120.300 -0.016 0.000 2.163 82 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 82 Y C 2.225 178.123 175.900 -0.003 0.000 1.136 82 Y CA 1.435 59.530 58.100 -0.010 0.000 1.147 82 Y CB -0.382 38.063 38.460 -0.024 0.000 0.987 82 Y HN -0.040 nan 8.280 nan 0.000 0.509 83 R N 0.959 121.485 120.500 0.043 0.000 2.159 83 R HA -0.204 4.136 4.340 0.001 0.000 0.237 83 R C 2.157 178.498 176.300 0.069 0.000 1.131 83 R CA 1.687 57.719 56.100 -0.112 0.000 0.982 83 R CB -0.321 29.817 30.300 -0.270 0.000 0.868 83 R HN 0.590 nan 8.270 nan 0.000 0.453 84 E N 0.369 120.630 120.200 0.102 0.000 2.152 84 E HA -0.188 4.162 4.350 0.001 0.000 0.192 84 E C 1.882 178.564 176.600 0.137 0.000 0.983 84 E CA 0.987 57.464 56.400 0.129 0.000 0.818 84 E CB 0.066 29.823 29.700 0.095 0.000 0.758 84 E HN 0.192 nan 8.360 nan 0.000 0.467 85 K N 0.507 120.997 120.400 0.149 0.000 2.116 85 K HA -0.023 4.297 4.320 0.001 0.000 0.203 85 K C 1.992 178.675 176.600 0.138 0.000 1.052 85 K CA 0.822 57.200 56.287 0.153 0.000 0.952 85 K CB 0.043 32.675 32.500 0.219 0.000 0.729 85 K HN 0.183 nan 8.250 nan 0.000 0.446 86 I N 0.739 121.382 120.570 0.122 0.000 3.111 86 I HA -0.097 4.073 4.170 0.001 0.000 0.272 86 I C 2.079 178.306 176.117 0.183 0.000 1.268 86 I CA 0.670 62.029 61.300 0.098 0.000 1.467 86 I CB -0.002 37.983 38.000 -0.024 0.000 1.087 86 I HN 0.299 nan 8.210 nan 0.000 0.467 87 E N 0.456 120.797 120.200 0.236 0.000 2.250 87 E HA -0.105 4.245 4.350 0.001 0.000 0.192 87 E C 1.999 178.641 176.600 0.069 0.000 0.986 87 E CA 0.759 57.266 56.400 0.177 0.000 0.849 87 E CB 0.316 30.200 29.700 0.306 0.000 0.797 87 E HN 0.244 nan 8.360 nan 0.000 0.482 88 T N 0.872 115.478 114.554 0.087 0.000 2.770 88 T HA -0.092 4.258 4.350 0.001 0.000 0.263 88 T C 1.389 176.117 174.700 0.047 0.000 1.039 88 T CA 1.090 63.225 62.100 0.059 0.000 1.142 88 T CB -0.076 68.831 68.868 0.066 0.000 0.868 88 T HN 0.225 nan 8.240 nan 0.000 0.435 89 E N 0.784 121.019 120.200 0.058 0.000 2.118 89 E HA -0.143 4.208 4.350 0.001 0.000 0.195 89 E C 2.166 178.792 176.600 0.043 0.000 0.992 89 E CA 0.906 57.337 56.400 0.053 0.000 0.804 89 E CB -0.273 29.463 29.700 0.059 0.000 0.741 89 E HN 0.277 nan 8.360 nan 0.000 0.458 90 L N 1.410 122.649 121.223 0.026 0.000 1.988 90 L HA -0.127 4.214 4.340 0.001 0.000 0.207 90 L C 2.480 179.352 176.870 0.003 0.000 1.071 90 L CA 1.829 56.668 54.840 -0.003 0.000 0.744 90 L CB -0.537 41.477 42.059 -0.076 0.000 0.893 90 L HN -0.139 nan 8.230 nan 0.000 0.433 91 R N -0.150 120.342 120.500 -0.014 0.000 2.103 91 R HA -0.193 4.148 4.340 0.001 0.000 0.242 91 R C 1.886 178.184 176.300 -0.004 0.000 1.142 91 R CA 1.950 58.039 56.100 -0.018 0.000 0.960 91 R CB -0.519 29.770 30.300 -0.018 0.000 0.858 91 R HN 0.478 nan 8.270 nan 0.000 0.439 92 D N -0.012 120.397 120.400 0.015 0.000 2.218 92 D HA -0.134 4.506 4.640 0.001 0.000 0.204 92 D C 1.652 177.974 176.300 0.036 0.000 0.976 92 D CA 1.068 55.080 54.000 0.021 0.000 0.853 92 D CB 0.012 40.831 40.800 0.031 0.000 0.939 92 D HN 0.324 nan 8.370 nan 0.000 0.481 93 I N -0.035 120.576 120.570 0.067 0.000 2.339 93 I HA -0.140 4.030 4.170 0.001 0.000 0.245 93 I C 2.439 178.582 176.117 0.044 0.000 1.096 93 I CA 0.434 61.809 61.300 0.126 0.000 1.408 93 I CB -1.366 36.761 38.000 0.211 0.000 1.092 93 I HN 0.064 nan 8.210 nan 0.000 0.423 94 C N 1.739 121.082 119.300 0.072 0.000 2.413 94 C HA -0.138 4.322 4.460 0.001 0.000 0.277 94 C C 2.722 177.621 174.990 -0.152 0.000 1.265 94 C CA 0.995 60.036 59.018 0.038 0.000 1.752 94 C CB -1.312 26.482 27.740 0.090 0.000 1.998 94 C HN 0.561 nan 8.230 nan 0.000 0.489 95 N N 0.924 119.552 118.700 -0.120 0.000 2.135 95 N HA -0.094 4.647 4.740 0.001 0.000 0.186 95 N C 1.318 176.740 175.510 -0.147 0.000 1.027 95 N CA 1.366 54.330 53.050 -0.142 0.000 0.849 95 N CB -0.772 37.665 38.487 -0.084 0.000 1.002 95 N HN 0.504 nan 8.380 nan 0.000 0.425 96 D N 0.255 120.591 120.400 -0.107 0.000 2.126 96 D HA -0.136 4.505 4.640 0.001 0.000 0.190 96 D C 1.864 178.014 176.300 -0.249 0.000 1.001 96 D CA 0.892 54.837 54.000 -0.091 0.000 0.841 96 D CB -0.049 40.772 40.800 0.036 0.000 0.949 96 D HN 0.040 nan 8.370 nan 0.000 0.446 97 V N -0.574 119.045 119.914 -0.492 0.000 2.446 97 V HA -0.083 4.037 4.120 0.001 0.000 0.244 97 V C 2.169 177.948 176.094 -0.525 0.000 1.039 97 V CA 0.784 62.599 62.300 -0.809 0.000 1.045 97 V CB -0.275 30.694 31.823 -1.423 0.000 0.681 97 V HN 0.188 nan 8.190 nan 0.000 0.459 98 L N 0.591 121.559 121.223 -0.425 0.000 2.013 98 L HA -0.171 4.169 4.340 0.001 0.000 0.212 98 L C 2.838 179.604 176.870 -0.173 0.000 1.073 98 L CA 2.548 57.214 54.840 -0.290 0.000 0.753 98 L CB -1.445 40.400 42.059 -0.357 0.000 0.890 98 L HN 0.518 nan 8.230 nan 0.000 0.432 99 S N -1.129 114.481 115.700 -0.149 0.000 2.348 99 S HA -0.168 4.302 4.470 0.001 0.000 0.221 99 S C 2.037 176.635 174.600 -0.004 0.000 1.033 99 S CA 1.081 59.246 58.200 -0.058 0.000 1.010 99 S CB -0.217 62.965 63.200 -0.030 0.000 0.891 99 S HN 0.247 nan 8.310 nan 0.000 0.442 100 L N 1.271 122.461 121.223 -0.055 0.000 2.051 100 L HA -0.106 4.234 4.340 0.001 0.000 0.214 100 L C 2.265 179.121 176.870 -0.024 0.000 1.076 100 L CA 1.399 56.227 54.840 -0.019 0.000 0.758 100 L CB -1.342 40.592 42.059 -0.208 0.000 0.890 100 L HN 0.322 nan 8.230 nan 0.000 0.433 101 L N -0.683 120.465 121.223 -0.123 0.000 1.937 101 L HA -0.178 4.162 4.340 0.001 0.000 0.213 101 L C 2.514 179.350 176.870 -0.057 0.000 1.077 101 L CA 1.597 56.361 54.840 -0.126 0.000 0.758 101 L CB -1.332 40.668 42.059 -0.099 0.000 0.888 101 L HN 0.313 nan 8.230 nan 0.000 0.433 102 E N -0.569 119.616 120.200 -0.026 0.000 2.097 102 E HA -0.272 4.079 4.350 0.001 0.000 0.196 102 E C 2.063 178.636 176.600 -0.045 0.000 1.000 102 E CA 1.432 57.822 56.400 -0.017 0.000 0.804 102 E CB -0.126 29.578 29.700 0.007 0.000 0.740 102 E HN 0.224 nan 8.360 nan 0.000 0.454 103 K N -0.952 119.422 120.400 -0.044 0.000 2.305 103 K HA 0.030 4.351 4.320 0.001 0.000 0.199 103 K C 0.786 177.200 176.600 -0.311 0.000 1.047 103 K CA 0.863 57.052 56.287 -0.164 0.000 0.976 103 K CB 0.300 32.707 32.500 -0.155 0.000 0.765 103 K HN 0.101 nan 8.250 nan 0.000 0.474 104 F N -2.757 117.130 119.950 -0.104 0.000 2.533 104 F HA 0.118 4.645 4.527 0.001 0.000 0.313 104 F C 1.050 176.761 175.800 -0.148 0.000 0.834 104 F CA -0.360 57.577 58.000 -0.106 0.000 1.061 104 F CB 0.071 39.008 39.000 -0.105 0.000 0.915 104 F HN -0.230 nan 8.300 nan 0.000 0.693 105 L N 1.351 122.554 121.223 -0.033 0.000 2.004 105 L HA -0.017 4.323 4.340 0.001 0.000 0.205 105 L C 2.594 179.340 176.870 -0.207 0.000 1.089 105 L CA 1.885 56.526 54.840 -0.333 0.000 0.756 105 L CB -1.589 39.997 42.059 -0.790 0.000 0.900 105 L HN 0.251 nan 8.230 nan 0.000 0.440 106 I N -0.767 119.737 120.570 -0.110 0.000 2.300 106 I HA -0.176 3.995 4.170 0.001 0.000 0.252 106 I C -0.591 175.571 176.117 0.076 0.000 1.119 106 I CA 1.414 62.766 61.300 0.087 0.000 1.384 106 I CB -1.802 36.252 38.000 0.089 0.000 1.062 106 I HN 0.259 nan 8.210 nan 0.000 0.426 107 P HA 0.006 nan 4.420 nan 0.000 0.257 107 P C -0.250 177.067 177.300 0.029 0.000 1.281 107 P CA 0.582 63.693 63.100 0.017 0.000 0.826 107 P CB -0.187 31.501 31.700 -0.019 0.000 1.237 108 N N 0.379 119.110 118.700 0.052 0.000 2.841 108 N HA 0.417 5.157 4.740 0.001 0.000 0.257 108 N C -0.978 174.597 175.510 0.108 0.000 1.396 108 N CA 0.013 53.101 53.050 0.062 0.000 0.823 108 N CB 1.135 39.654 38.487 0.054 0.000 1.162 108 N HN -0.001 nan 8.380 nan 0.000 0.503 113 E N 1.487 121.680 120.200 -0.011 0.000 2.047 113 E HA -0.104 4.246 4.350 0.001 0.000 0.191 113 E C 1.726 178.307 176.600 -0.031 0.000 0.987 113 E CA 2.197 58.595 56.400 -0.003 0.000 0.799 113 E CB -0.486 29.211 29.700 -0.004 0.000 0.752 113 E HN 0.555 nan 8.360 nan 0.000 0.449 114 S N 1.231 116.855 115.700 -0.126 0.000 2.441 114 S HA -0.227 4.243 4.470 0.001 0.000 0.242 114 S C 1.707 176.163 174.600 -0.241 0.000 1.018 114 S CA 1.447 59.441 58.200 -0.342 0.000 0.988 114 S CB -0.345 62.636 63.200 -0.364 0.000 0.778 114 S HN 0.272 nan 8.310 nan 0.000 0.498 115 K N 0.716 121.102 120.400 -0.022 0.000 2.025 115 K HA 0.035 4.356 4.320 0.001 0.000 0.207 115 K C 2.288 178.945 176.600 0.095 0.000 1.049 115 K CA 1.355 57.691 56.287 0.080 0.000 0.933 115 K CB -0.612 31.930 32.500 0.069 0.000 0.714 115 K HN 0.323 nan 8.250 nan 0.000 0.438 116 V N 1.158 121.117 119.914 0.075 0.000 2.809 116 V HA -0.159 3.962 4.120 0.001 0.000 0.256 116 V C 1.814 177.977 176.094 0.115 0.000 1.080 116 V CA 1.128 63.485 62.300 0.095 0.000 1.102 116 V CB -0.448 31.431 31.823 0.093 0.000 0.705 116 V HN 0.244 nan 8.190 nan 0.000 0.475 117 F N 0.478 120.367 119.950 -0.102 0.000 2.075 117 F HA -0.125 4.402 4.527 0.000 0.000 0.297 117 F C 2.075 177.843 175.800 -0.052 0.000 1.113 117 F CA 2.193 60.111 58.000 -0.135 0.000 1.218 117 F CB -0.579 38.224 39.000 -0.328 0.000 0.984 117 F HN 0.301 nan 8.300 nan 0.000 0.472 118 Y N 0.225 120.796 120.300 0.453 0.000 2.133 118 Y HA -0.126 4.425 4.550 0.001 0.000 0.287 118 Y C 2.277 178.242 175.900 0.109 0.000 1.134 118 Y CA 1.112 59.381 58.100 0.283 0.000 1.133 118 Y CB -1.419 37.161 38.460 0.201 0.000 0.987 118 Y HN 0.015 nan 8.280 nan 0.000 0.502 119 L N 0.338 121.699 121.223 0.229 0.000 2.349 119 L HA -0.177 4.163 4.340 0.001 0.000 0.220 119 L C 2.350 179.222 176.870 0.004 0.000 1.130 119 L CA 1.513 56.402 54.840 0.082 0.000 0.791 119 L CB -0.682 41.409 42.059 0.052 0.000 0.918 119 L HN 0.148 nan 8.230 nan 0.000 0.444 120 K N -0.391 120.037 120.400 0.046 0.000 2.044 120 K HA -0.147 4.173 4.320 0.001 0.000 0.204 120 K C 2.197 178.787 176.600 -0.017 0.000 1.049 120 K CA 1.155 57.470 56.287 0.047 0.000 0.945 120 K CB -0.099 32.420 32.500 0.033 0.000 0.724 120 K HN 0.181 nan 8.250 nan 0.000 0.440 121 M N 1.159 120.776 119.600 0.028 0.000 2.202 121 M HA -0.197 4.283 4.480 0.001 0.000 0.262 121 M C 2.087 178.460 176.300 0.122 0.000 1.063 121 M CA 1.559 56.924 55.300 0.109 0.000 1.097 121 M CB 0.026 32.751 32.600 0.208 0.000 1.382 121 M HN 0.061 nan 8.290 nan 0.000 0.413 122 K N -0.564 119.857 120.400 0.035 0.000 2.031 122 K HA -0.094 4.227 4.320 0.001 0.000 0.205 122 K C 1.847 178.410 176.600 -0.062 0.000 1.049 122 K CA 1.544 57.862 56.287 0.051 0.000 0.939 122 K CB -0.410 32.099 32.500 0.015 0.000 0.717 122 K HN 0.438 nan 8.250 nan 0.000 0.438 123 G N 0.969 109.502 108.800 -0.445 0.000 2.422 123 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 123 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 123 G C 1.063 175.368 174.900 -0.991 0.000 1.146 123 G CA 0.903 45.380 45.100 -1.038 0.000 0.769 123 G HN 0.308 nan 8.290 nan 0.000 0.547 124 D N 0.202 120.192 120.400 -0.684 0.000 2.088 124 D HA -0.118 4.523 4.640 0.001 0.000 0.191 124 D C 2.202 177.846 176.300 -1.092 0.000 0.992 124 D CA 0.966 54.554 54.000 -0.687 0.000 0.831 124 D CB -0.430 40.099 40.800 -0.452 0.000 0.973 124 D HN 0.383 nan 8.370 nan 0.000 0.447 125 Y N -0.403 119.535 120.300 -0.603 0.000 2.207 125 Y HA -0.209 4.341 4.550 0.001 0.000 0.287 125 Y C 2.381 178.082 175.900 -0.333 0.000 1.156 125 Y CA 0.988 58.842 58.100 -0.411 0.000 1.182 125 Y CB -0.577 37.773 38.460 -0.182 0.000 0.979 125 Y HN 0.124 nan 8.280 nan 0.000 0.521 126 Y N -0.196 119.965 120.300 -0.233 0.000 2.242 126 Y HA -0.235 4.316 4.550 0.000 0.000 0.291 126 Y C 2.673 178.457 175.900 -0.194 0.000 1.137 126 Y CA 1.680 59.668 58.100 -0.187 0.000 1.181 126 Y CB -0.288 38.035 38.460 -0.229 0.000 0.989 126 Y HN 0.021 nan 8.280 nan 0.000 0.527 127 R N -0.817 119.584 120.500 -0.165 0.000 2.092 127 R HA -0.201 4.140 4.340 0.001 0.000 0.231 127 R C 1.504 177.779 176.300 -0.042 0.000 1.119 127 R CA 1.682 57.720 56.100 -0.102 0.000 0.970 127 R CB -0.570 29.643 30.300 -0.145 0.000 0.864 127 R HN 0.249 nan 8.270 nan 0.000 0.440 128 Y N 0.195 120.442 120.300 -0.088 0.000 2.314 128 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 128 Y C 1.926 177.721 175.900 -0.176 0.000 1.129 128 Y CA 0.274 58.279 58.100 -0.158 0.000 1.201 128 Y CB -0.430 37.914 38.460 -0.192 0.000 0.999 128 Y HN 0.078 nan 8.280 nan 0.000 0.541 129 L N -0.519 120.707 121.223 0.006 0.000 2.217 129 L HA -0.019 4.321 4.340 0.001 0.000 0.211 129 L C 2.332 179.178 176.870 -0.040 0.000 1.107 129 L CA 1.372 56.183 54.840 -0.049 0.000 0.783 129 L CB -1.429 40.584 42.059 -0.076 0.000 0.919 129 L HN 0.166 nan 8.230 nan 0.000 0.442 130 A N -0.760 122.056 122.820 -0.007 0.000 1.874 130 A HA -0.149 4.171 4.320 0.001 0.000 0.214 130 A C 2.143 179.709 177.584 -0.031 0.000 1.189 130 A CA 1.090 53.132 52.037 0.007 0.000 0.615 130 A CB -0.330 18.698 19.000 0.047 0.000 0.830 130 A HN 0.443 nan 8.150 nan 0.000 0.443 131 E N -0.344 119.819 120.200 -0.061 0.000 2.070 131 E HA -0.162 4.189 4.350 0.001 0.000 0.197 131 E C 1.699 178.181 176.600 -0.195 0.000 1.004 131 E CA 1.574 57.907 56.400 -0.112 0.000 0.805 131 E CB -0.280 29.313 29.700 -0.178 0.000 0.744 131 E HN 0.337 nan 8.360 nan 0.000 0.451 132 V N 0.975 120.697 119.914 -0.319 0.000 3.306 132 V HA 0.026 4.147 4.120 0.001 0.000 0.264 132 V C 1.034 177.073 176.094 -0.093 0.000 1.149 132 V CA 0.515 62.597 62.300 -0.363 0.000 1.143 132 V CB -0.517 30.985 31.823 -0.535 0.000 0.767 132 V HN 0.241 nan 8.190 nan 0.000 0.476 133 A N -0.187 122.604 122.820 -0.049 0.000 2.307 133 A HA 0.627 4.948 4.320 0.001 0.000 0.271 133 A C 1.027 178.633 177.584 0.036 0.000 1.188 133 A CA 0.828 52.865 52.037 0.001 0.000 0.810 133 A CB 0.149 19.155 19.000 0.010 0.000 1.123 133 A HN 0.459 nan 8.150 nan 0.000 0.509 134 A N -1.110 121.733 122.820 0.038 0.000 2.290 134 A HA 0.669 4.990 4.320 0.001 0.000 0.204 134 A C 1.469 179.077 177.584 0.040 0.000 2.001 134 A CA 0.770 52.836 52.037 0.048 0.000 1.643 134 A CB -0.820 18.209 19.000 0.049 0.000 1.293 134 A HN 1.574 nan 8.150 nan 0.000 0.474 135 G N -0.752 108.069 108.800 0.035 0.000 2.820 135 G HA2 0.107 4.067 3.960 0.001 0.000 0.158 135 G HA3 0.107 4.067 3.960 0.001 0.000 0.158 135 G C 0.602 175.520 174.900 0.029 0.000 1.715 135 G CA 0.751 45.869 45.100 0.031 0.000 1.057 135 G HN 0.478 nan 8.290 nan 0.000 0.525 136 D N -0.207 120.209 120.400 0.026 0.000 2.309 136 D HA -0.107 4.533 4.640 0.001 0.000 0.212 136 D C 1.761 178.079 176.300 0.029 0.000 0.968 136 D CA 0.791 54.807 54.000 0.026 0.000 0.882 136 D CB -0.078 40.736 40.800 0.023 0.000 0.918 136 D HN 0.166 nan 8.370 nan 0.000 0.503 137 D N 0.669 121.086 120.400 0.028 0.000 2.116 137 D HA -0.196 4.445 4.640 0.001 0.000 0.193 137 D C 1.930 178.250 176.300 0.034 0.000 0.998 137 D CA 1.076 55.094 54.000 0.030 0.000 0.836 137 D CB -0.145 40.671 40.800 0.027 0.000 0.951 137 D HN 0.152 nan 8.370 nan 0.000 0.449 138 K N 0.733 121.153 120.400 0.033 0.000 2.052 138 K HA -0.225 4.095 4.320 0.001 0.000 0.215 138 K C 1.913 178.538 176.600 0.042 0.000 1.053 138 K CA 1.562 57.870 56.287 0.035 0.000 0.934 138 K CB 0.057 32.577 32.500 0.032 0.000 0.717 138 K HN -0.022 nan 8.250 nan 0.000 0.450 139 K N -0.970 119.454 120.400 0.039 0.000 1.985 139 K HA -0.112 4.208 4.320 0.001 0.000 0.210 139 K C 2.200 178.828 176.600 0.046 0.000 1.047 139 K CA 1.587 57.900 56.287 0.043 0.000 0.932 139 K CB -0.557 31.965 32.500 0.037 0.000 0.716 139 K HN 0.422 nan 8.250 nan 0.000 0.439 140 G N 1.241 110.066 108.800 0.041 0.000 2.485 140 G HA2 -0.235 3.725 3.960 0.001 0.000 0.221 140 G HA3 -0.235 3.725 3.960 0.001 0.000 0.221 140 G C 1.457 176.392 174.900 0.057 0.000 1.115 140 G CA 0.818 45.942 45.100 0.041 0.000 0.751 140 G HN 0.195 nan 8.290 nan 0.000 0.567 141 I N -0.554 120.062 120.570 0.077 0.000 2.364 141 I HA -0.018 4.152 4.170 0.001 0.000 0.241 141 I C 2.609 178.791 176.117 0.110 0.000 1.082 141 I CA 0.207 61.586 61.300 0.131 0.000 1.401 141 I CB -0.419 37.647 38.000 0.111 0.000 1.126 141 I HN 0.037 nan 8.210 nan 0.000 0.429 142 V N 1.766 121.738 119.914 0.096 0.000 2.546 142 V HA -0.342 3.778 4.120 0.001 0.000 0.254 142 V C 2.065 178.247 176.094 0.145 0.000 1.076 142 V CA 2.778 65.158 62.300 0.133 0.000 1.087 142 V CB -0.529 31.356 31.823 0.104 0.000 0.674 142 V HN 0.600 nan 8.190 nan 0.000 0.470 143 D N -1.493 118.951 120.400 0.072 0.000 2.123 143 D HA -0.197 4.444 4.640 0.001 0.000 0.200 143 D C 2.086 178.332 176.300 -0.090 0.000 0.976 143 D CA 1.180 55.200 54.000 0.034 0.000 0.831 143 D CB -0.281 40.533 40.800 0.024 0.000 0.974 143 D HN 0.379 nan 8.370 nan 0.000 0.469 144 Q N 0.013 119.715 119.800 -0.162 0.000 2.226 144 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 144 Q C 2.083 177.704 176.000 -0.632 0.000 0.975 144 Q CA 0.840 56.383 55.803 -0.432 0.000 0.866 144 Q CB -0.325 28.094 28.738 -0.532 0.000 0.915 144 Q HN 0.319 nan 8.270 nan 0.000 0.440 145 S N 0.062 115.519 115.700 -0.404 0.000 2.387 145 S HA -0.156 4.314 4.470 0.001 0.000 0.226 145 S C 1.843 176.012 174.600 -0.719 0.000 1.026 145 S CA 1.259 59.152 58.200 -0.511 0.000 0.972 145 S CB 0.107 63.207 63.200 -0.167 0.000 0.814 145 S HN 0.417 nan 8.310 nan 0.000 0.477 146 Q N 0.774 120.276 119.800 -0.496 0.000 2.020 146 Q HA -0.132 4.209 4.340 0.001 0.000 0.198 146 Q C 2.037 177.813 176.000 -0.372 0.000 0.974 146 Q CA 1.610 57.106 55.803 -0.512 0.000 0.829 146 Q CB -0.299 28.383 28.738 -0.093 0.000 0.894 146 Q HN 0.807 nan 8.270 nan 0.000 0.433 147 Q N -1.100 118.546 119.800 -0.256 0.000 2.557 147 Q HA 0.006 4.346 4.340 0.001 0.000 0.217 147 Q C 1.009 176.861 176.000 -0.247 0.000 0.978 147 Q CA 0.697 56.384 55.803 -0.193 0.000 0.950 147 Q CB 0.219 28.878 28.738 -0.132 0.000 0.991 147 Q HN 0.339 nan 8.270 nan 0.000 0.533 148 A N -0.210 122.382 122.820 -0.379 0.000 1.988 148 A HA 0.099 4.419 4.320 0.001 0.000 0.201 148 A C 1.271 178.652 177.584 -0.338 0.000 1.410 148 A CA -0.076 51.751 52.037 -0.351 0.000 0.832 148 A CB -0.367 18.358 19.000 -0.457 0.000 0.981 148 A HN 0.271 nan 8.150 nan 0.000 0.492 149 Y N 0.633 120.527 120.300 -0.677 0.000 2.097 149 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 149 Y C 2.593 177.954 175.900 -0.898 0.000 1.152 149 Y CA 1.737 59.224 58.100 -1.023 0.000 1.136 149 Y CB -0.738 36.522 38.460 -2.001 0.000 0.975 149 Y HN 0.478 nan 8.280 nan 0.000 0.498 150 Q N -0.125 119.322 119.800 -0.588 0.000 2.364 150 Q HA -0.190 4.151 4.340 0.001 0.000 0.207 150 Q C 2.058 178.169 176.000 0.186 0.000 0.970 150 Q CA 1.269 57.159 55.803 0.145 0.000 0.888 150 Q CB -0.001 28.908 28.738 0.285 0.000 0.951 150 Q HN 0.559 nan 8.270 nan 0.000 0.469 151 E N -1.127 119.082 120.200 0.016 0.000 2.122 151 E HA -0.075 4.275 4.350 0.001 0.000 0.190 151 E C 1.661 178.300 176.600 0.065 0.000 0.977 151 E CA 0.671 57.089 56.400 0.029 0.000 0.820 151 E CB 0.030 29.710 29.700 -0.032 0.000 0.770 151 E HN 0.432 nan 8.360 nan 0.000 0.462 152 A N 0.818 123.676 122.820 0.064 0.000 1.929 152 A HA -0.142 4.178 4.320 0.001 0.000 0.216 152 A C 1.900 179.606 177.584 0.203 0.000 1.176 152 A CA 0.751 52.850 52.037 0.103 0.000 0.628 152 A CB -0.705 18.346 19.000 0.084 0.000 0.816 152 A HN 0.424 nan 8.150 nan 0.000 0.444 153 F N 1.219 121.211 119.950 0.069 0.000 2.091 153 F HA -0.182 4.346 4.527 0.000 0.000 0.299 153 F C 2.043 177.909 175.800 0.110 0.000 1.103 153 F CA 2.155 60.250 58.000 0.158 0.000 1.228 153 F CB -0.627 38.583 39.000 0.351 0.000 0.984 153 F HN 0.381 nan 8.300 nan 0.000 0.477 154 E N -0.247 119.994 120.200 0.069 0.000 2.208 154 E HA -0.067 4.283 4.350 0.001 0.000 0.193 154 E C 1.650 178.228 176.600 -0.038 0.000 0.988 154 E CA 0.847 57.203 56.400 -0.074 0.000 0.828 154 E CB -0.135 29.554 29.700 -0.018 0.000 0.763 154 E HN 0.413 nan 8.360 nan 0.000 0.478 155 I N 0.600 121.183 120.570 0.021 0.000 3.826 155 I HA 0.015 4.186 4.170 0.001 0.000 0.319 155 I C 1.061 177.199 176.117 0.035 0.000 1.394 155 I CA -0.051 61.263 61.300 0.024 0.000 1.197 155 I CB 0.275 38.299 38.000 0.040 0.000 1.096 155 I HN 0.011 nan 8.210 nan 0.000 0.409 156 S N 0.138 115.851 115.700 0.021 0.000 2.527 156 S HA 0.045 4.515 4.470 0.001 0.000 0.225 156 S C 1.268 175.870 174.600 0.003 0.000 1.046 156 S CA 0.111 58.338 58.200 0.045 0.000 0.929 156 S CB 0.144 63.408 63.200 0.106 0.000 0.851 156 S HN 0.298 nan 8.310 nan 0.000 0.565 157 K N 2.474 122.842 120.400 -0.053 0.000 2.034 157 K HA 0.053 4.373 4.320 0.001 0.000 0.225 157 K C 0.258 176.839 176.600 -0.032 0.000 1.190 157 K CA 0.358 56.614 56.287 -0.051 0.000 1.152 157 K CB -0.117 32.325 32.500 -0.096 0.000 1.300 157 K HN 0.226 nan 8.250 nan 0.000 0.268 158 K N 0.987 121.381 120.400 -0.010 0.000 2.836 158 K HA 0.031 4.351 4.320 0.001 0.000 0.269 158 K C 0.196 176.798 176.600 0.003 0.000 2.221 158 K CA -0.462 55.822 56.287 -0.005 0.000 1.199 158 K CB 0.309 32.810 32.500 0.000 0.000 2.572 158 K HN 0.170 nan 8.250 nan 0.000 0.395 159 E N 1.052 121.258 120.200 0.010 0.000 2.437 159 E HA 0.255 4.606 4.350 0.001 0.000 0.195 159 E C -0.561 176.050 176.600 0.018 0.000 1.029 159 E CA -0.107 56.300 56.400 0.012 0.000 0.948 159 E CB 0.381 30.088 29.700 0.012 0.000 1.082 159 E HN 0.249 nan 8.360 nan 0.000 0.456 167 R N 1.129 121.683 120.500 0.089 0.000 2.052 167 R HA -0.080 4.260 4.340 0.001 0.000 0.226 167 R C 2.208 178.581 176.300 0.121 0.000 1.145 167 R CA 2.112 58.279 56.100 0.113 0.000 0.952 167 R CB -0.312 30.050 30.300 0.104 0.000 0.847 167 R HN 0.441 nan 8.270 nan 0.000 0.431 168 L N 0.894 122.178 121.223 0.102 0.000 2.083 168 L HA 0.016 4.356 4.340 0.001 0.000 0.209 168 L C 2.108 179.027 176.870 0.081 0.000 1.083 168 L CA 2.322 57.223 54.840 0.102 0.000 0.752 168 L CB -0.950 41.164 42.059 0.092 0.000 0.899 168 L HN 0.345 nan 8.230 nan 0.000 0.433 169 G N -0.387 108.450 108.800 0.062 0.000 2.432 169 G HA2 -0.286 3.674 3.960 0.001 0.000 0.219 169 G HA3 -0.286 3.674 3.960 0.001 0.000 0.219 169 G C 1.590 176.509 174.900 0.031 0.000 1.135 169 G CA 0.958 46.081 45.100 0.037 0.000 0.767 169 G HN 0.470 nan 8.290 nan 0.000 0.550 170 L N 1.226 122.477 121.223 0.047 0.000 1.994 170 L HA 0.142 4.482 4.340 0.001 0.000 0.208 170 L C 3.075 179.949 176.870 0.006 0.000 1.071 170 L CA 2.306 57.164 54.840 0.031 0.000 0.745 170 L CB -0.714 41.404 42.059 0.098 0.000 0.892 170 L HN 0.218 nan 8.230 nan 0.000 0.431 171 A N -0.081 122.773 122.820 0.057 0.000 1.896 171 A HA -0.311 4.010 4.320 0.001 0.000 0.220 171 A C 2.284 179.879 177.584 0.018 0.000 1.206 171 A CA 2.506 54.561 52.037 0.029 0.000 0.647 171 A CB -1.383 17.674 19.000 0.095 0.000 0.828 171 A HN 0.582 nan 8.150 nan 0.000 0.455 172 L N 0.436 121.688 121.223 0.048 0.000 1.956 172 L HA -0.248 4.092 4.340 0.001 0.000 0.216 172 L C 2.056 178.963 176.870 0.062 0.000 1.073 172 L CA 2.706 57.591 54.840 0.075 0.000 0.762 172 L CB -1.002 41.090 42.059 0.055 0.000 0.889 172 L HN 0.432 nan 8.230 nan 0.000 0.433 173 N N -0.644 118.051 118.700 -0.009 0.000 2.013 173 N HA -0.251 4.490 4.740 0.001 0.000 0.195 173 N C 1.883 177.239 175.510 -0.256 0.000 1.051 173 N CA 1.809 54.813 53.050 -0.076 0.000 0.851 173 N CB -0.863 37.566 38.487 -0.097 0.000 1.044 173 N HN 0.373 nan 8.380 nan 0.000 0.422 174 F N 1.968 121.437 119.950 -0.802 0.000 2.120 174 F HA -0.178 4.350 4.527 0.001 0.000 0.300 174 F C 2.739 178.306 175.800 -0.388 0.000 1.095 174 F CA 1.126 58.527 58.000 -0.998 0.000 1.249 174 F CB -1.077 37.390 39.000 -0.888 0.000 0.995 174 F HN -0.014 nan 8.300 nan 0.000 0.480 175 S N -0.526 115.124 115.700 -0.083 0.000 2.343 175 S HA -0.158 4.312 4.470 0.001 0.000 0.219 175 S C 2.139 176.729 174.600 -0.017 0.000 1.033 175 S CA 1.468 59.655 58.200 -0.022 0.000 1.014 175 S CB -0.924 62.294 63.200 0.030 0.000 0.915 175 S HN 0.196 nan 8.310 nan 0.000 0.435 176 V N 1.904 121.856 119.914 0.063 0.000 3.383 176 V HA 0.022 4.143 4.120 0.001 0.000 0.272 176 V C 1.533 177.678 176.094 0.085 0.000 1.181 176 V CA 1.440 63.806 62.300 0.110 0.000 1.171 176 V CB -0.972 31.090 31.823 0.398 0.000 0.800 176 V HN 0.682 nan 8.190 nan 0.000 0.515 177 F N 0.266 120.155 119.950 -0.103 0.000 2.293 177 F HA 0.056 4.584 4.527 0.000 0.000 0.297 177 F C 0.812 176.540 175.800 -0.119 0.000 1.089 177 F CA 0.535 58.479 58.000 -0.094 0.000 1.377 177 F CB -0.172 38.743 39.000 -0.142 0.000 1.051 177 F HN 0.249 nan 8.300 nan 0.000 0.511 178 Y N 2.084 122.288 120.300 -0.160 0.000 2.594 178 Y HA 0.374 4.925 4.550 0.001 0.000 0.344 178 Y C -0.681 175.074 175.900 -0.242 0.000 1.185 178 Y CA -0.045 57.877 58.100 -0.297 0.000 1.565 178 Y CB -1.098 37.231 38.460 -0.217 0.000 1.415 178 Y HN 0.212 nan 8.280 nan 0.000 0.488 189 C N 0.687 119.885 119.300 -0.171 0.000 2.403 189 C HA -0.011 4.450 4.460 0.001 0.000 0.279 189 C C 2.775 177.841 174.990 0.126 0.000 1.269 189 C CA 1.676 60.819 59.018 0.208 0.000 1.774 189 C CB -2.170 25.746 27.740 0.295 0.000 1.993 189 C HN 1.096 nan 8.230 nan 0.000 0.496 190 S N 2.788 118.492 115.700 0.006 0.000 2.359 190 S HA -0.241 4.230 4.470 0.001 0.000 0.222 190 S C 1.720 176.331 174.600 0.019 0.000 1.038 190 S CA 1.604 59.802 58.200 -0.003 0.000 1.051 190 S CB -0.985 62.171 63.200 -0.073 0.000 0.944 190 S HN 0.557 nan 8.310 nan 0.000 0.433 191 L N 2.405 123.607 121.223 -0.035 0.000 2.127 191 L HA 0.084 4.424 4.340 0.001 0.000 0.211 191 L C 2.483 179.394 176.870 0.069 0.000 1.089 191 L CA 1.592 56.418 54.840 -0.024 0.000 0.757 191 L CB -1.390 40.580 42.059 -0.149 0.000 0.899 191 L HN 0.356 nan 8.230 nan 0.000 0.434 192 A N -0.483 122.417 122.820 0.134 0.000 1.930 192 A HA -0.216 4.105 4.320 0.001 0.000 0.217 192 A C 2.437 180.216 177.584 0.324 0.000 1.175 192 A CA 1.708 53.878 52.037 0.222 0.000 0.627 192 A CB -0.540 18.649 19.000 0.314 0.000 0.815 192 A HN 0.547 nan 8.150 nan 0.000 0.443 193 K N -0.684 119.907 120.400 0.319 0.000 1.985 193 K HA -0.139 4.181 4.320 0.001 0.000 0.210 193 K C 2.022 178.721 176.600 0.164 0.000 1.047 193 K CA 1.968 58.478 56.287 0.372 0.000 0.932 193 K CB -0.594 32.022 32.500 0.194 0.000 0.716 193 K HN 0.344 nan 8.250 nan 0.000 0.439 194 T N 1.059 115.675 114.554 0.104 0.000 2.620 194 T HA -0.277 4.073 4.350 0.001 0.000 0.267 194 T C 1.888 176.641 174.700 0.088 0.000 1.044 194 T CA 1.925 64.064 62.100 0.064 0.000 1.161 194 T CB -0.588 68.324 68.868 0.074 0.000 0.862 194 T HN 0.511 nan 8.240 nan 0.000 0.438 195 A N 1.217 124.127 122.820 0.150 0.000 1.883 195 A HA -0.065 4.255 4.320 0.001 0.000 0.217 195 A C 2.047 179.746 177.584 0.192 0.000 1.186 195 A CA 1.917 54.056 52.037 0.171 0.000 0.624 195 A CB -0.957 18.152 19.000 0.181 0.000 0.822 195 A HN 0.591 nan 8.150 nan 0.000 0.444 196 F N 1.524 121.506 119.950 0.053 0.000 2.502 196 F HA -0.018 4.510 4.527 0.001 0.000 0.298 196 F C 1.455 177.274 175.800 0.032 0.000 1.111 196 F CA 1.512 59.537 58.000 0.041 0.000 1.445 196 F CB -0.320 38.704 39.000 0.040 0.000 1.081 196 F HN 0.385 nan 8.300 nan 0.000 0.558 197 D N -0.039 120.216 120.400 -0.240 0.000 2.216 197 D HA -0.127 4.513 4.640 0.001 0.000 0.208 197 D C 1.602 177.825 176.300 -0.128 0.000 0.960 197 D CA 1.302 55.120 54.000 -0.302 0.000 0.861 197 D CB -0.390 40.273 40.800 -0.229 0.000 0.985 197 D HN 0.495 nan 8.370 nan 0.000 0.493 198 E N -0.205 119.970 120.200 -0.041 0.000 2.427 198 E HA 0.110 4.461 4.350 0.001 0.000 0.196 198 E C 1.786 178.394 176.600 0.012 0.000 1.028 198 E CA 0.518 56.915 56.400 -0.006 0.000 0.864 198 E CB 0.169 29.883 29.700 0.023 0.000 0.813 198 E HN 0.417 nan 8.360 nan 0.000 0.514 199 A N 0.764 123.601 122.820 0.028 0.000 2.021 199 A HA 0.007 4.328 4.320 0.001 0.000 0.216 199 A C 2.020 179.626 177.584 0.035 0.000 1.163 199 A CA 0.368 52.441 52.037 0.059 0.000 0.676 199 A CB -0.162 18.914 19.000 0.128 0.000 0.818 199 A HN 0.106 nan 8.150 nan 0.000 0.453 200 I N -0.307 120.256 120.570 -0.012 0.000 2.500 200 I HA -0.130 4.040 4.170 0.001 0.000 0.252 200 I C 2.348 178.455 176.117 -0.017 0.000 1.142 200 I CA 0.951 62.237 61.300 -0.023 0.000 1.451 200 I CB -0.084 37.861 38.000 -0.091 0.000 1.093 200 I HN 0.292 nan 8.210 nan 0.000 0.430 201 A N 0.246 123.052 122.820 -0.023 0.000 2.291 201 A HA -0.055 4.266 4.320 0.001 0.000 0.220 201 A C 1.862 179.446 177.584 -0.001 0.000 1.262 201 A CA 0.471 52.499 52.037 -0.015 0.000 0.867 201 A CB -0.636 18.351 19.000 -0.021 0.000 0.888 201 A HN 0.540 nan 8.150 nan 0.000 0.487 202 E N -0.595 119.610 120.200 0.008 0.000 2.490 202 E HA 0.196 4.546 4.350 0.001 0.000 0.209 202 E C 0.283 176.893 176.600 0.017 0.000 0.971 202 E CA -0.285 56.124 56.400 0.016 0.000 0.988 202 E CB 0.063 29.779 29.700 0.026 0.000 1.029 202 E HN 0.577 nan 8.360 nan 0.000 0.496 217 I N 0.023 120.595 120.570 0.004 0.000 2.182 217 I HA -0.430 3.740 4.170 0.001 0.000 0.248 217 I C 2.327 178.445 176.117 0.001 0.000 1.073 217 I CA 2.381 63.686 61.300 0.008 0.000 1.335 217 I CB -0.615 37.401 38.000 0.027 0.000 1.031 217 I HN 0.369 nan 8.210 nan 0.000 0.420 218 M N -0.376 119.232 119.600 0.014 0.000 2.099 218 M HA -0.204 4.276 4.480 0.001 0.000 0.262 218 M C 2.513 178.771 176.300 -0.070 0.000 1.067 218 M CA 1.688 57.002 55.300 0.023 0.000 1.124 218 M CB -0.517 32.127 32.600 0.074 0.000 1.353 218 M HN 0.318 nan 8.290 nan 0.000 0.410 219 Q N 0.682 120.440 119.800 -0.069 0.000 2.167 219 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 219 Q C 2.006 177.899 176.000 -0.178 0.000 0.970 219 Q CA 1.240 56.969 55.803 -0.124 0.000 0.855 219 Q CB -0.039 28.657 28.738 -0.071 0.000 0.911 219 Q HN 0.354 nan 8.270 nan 0.000 0.438 220 L N 0.968 122.115 121.223 -0.127 0.000 1.997 220 L HA -0.263 4.077 4.340 0.001 0.000 0.216 220 L C 2.385 179.145 176.870 -0.184 0.000 1.074 220 L CA 1.876 56.639 54.840 -0.127 0.000 0.763 220 L CB -0.828 41.189 42.059 -0.070 0.000 0.890 220 L HN 0.398 nan 8.230 nan 0.000 0.434 221 L N -3.384 117.721 121.223 -0.198 0.000 2.492 221 L HA 0.058 4.398 4.340 0.001 0.000 0.223 221 L C 2.535 179.146 176.870 -0.433 0.000 1.132 221 L CA 0.667 55.373 54.840 -0.223 0.000 0.850 221 L CB -0.664 41.355 42.059 -0.067 0.000 0.966 221 L HN 0.203 nan 8.230 nan 0.000 0.454 222 R N 1.153 121.273 120.500 -0.634 0.000 2.062 222 R HA -0.203 4.137 4.340 0.001 0.000 0.229 222 R C 1.820 177.866 176.300 -0.423 0.000 1.128 222 R CA 2.015 57.612 56.100 -0.838 0.000 0.960 222 R CB -0.551 29.295 30.300 -0.757 0.000 0.855 222 R HN 0.425 nan 8.270 nan 0.000 0.432 223 D N 0.855 121.056 120.400 -0.332 0.000 2.104 223 D HA -0.170 4.471 4.640 0.001 0.000 0.194 223 D C 1.342 177.433 176.300 -0.349 0.000 0.994 223 D CA 1.158 55.001 54.000 -0.262 0.000 0.830 223 D CB -0.519 40.157 40.800 -0.206 0.000 0.959 223 D HN 0.291 nan 8.370 nan 0.000 0.452 224 N N -0.325 118.108 118.700 -0.445 0.000 2.519 224 N HA -0.115 4.625 4.740 0.001 0.000 0.186 224 N C 1.255 176.162 175.510 -1.005 0.000 1.062 224 N CA 0.103 52.680 53.050 -0.788 0.000 0.910 224 N CB 0.171 38.177 38.487 -0.802 0.000 0.958 224 N HN 0.202 nan 8.380 nan 0.000 0.445 225 L N 0.388 121.309 121.223 -0.502 0.000 2.375 225 L HA 0.037 4.378 4.340 0.001 0.000 0.215 225 L C 2.187 178.950 176.870 -0.179 0.000 1.108 225 L CA 1.160 55.860 54.840 -0.234 0.000 0.830 225 L CB -1.016 41.003 42.059 -0.067 0.000 0.959 225 L HN 0.005 nan 8.230 nan 0.000 0.457 226 T N 0.165 114.586 114.554 -0.220 0.000 2.821 226 T HA -0.102 4.249 4.350 0.001 0.000 0.267 226 T C 1.929 176.537 174.700 -0.154 0.000 1.046 226 T CA 1.190 63.203 62.100 -0.144 0.000 1.139 226 T CB -0.068 68.719 68.868 -0.135 0.000 0.871 226 T HN 0.230 nan 8.240 nan 0.000 0.454 227 L N -0.719 120.333 121.223 -0.285 0.000 1.993 227 L HA 0.195 4.535 4.340 0.001 0.000 0.206 227 L C 1.619 178.421 176.870 -0.113 0.000 1.074 227 L CA 0.564 55.245 54.840 -0.264 0.000 0.746 227 L CB -0.556 41.222 42.059 -0.470 0.000 0.896 227 L HN 0.397 nan 8.230 nan 0.000 0.435 228 W N 0.000 121.293 121.300 -0.012 0.000 2.388 228 W HA 0.000 4.660 4.660 0.001 0.000 0.303 228 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 228 W CB 0.000 29.407 29.460 -0.088 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535