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 9pap_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSXWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.163 176.117 0.077 0.000 1.063 1 I CA 0.000 61.339 61.300 0.064 0.000 1.566 1 I CB 0.000 38.052 38.000 0.087 0.000 1.214 2 P HA 0.217 nan 4.420 nan 0.000 0.271 2 P C 0.402 177.753 177.300 0.085 0.000 1.233 2 P CA -0.186 62.932 63.100 0.029 0.000 0.789 2 P CB 0.887 32.556 31.700 -0.052 0.000 0.951 3 E N -0.569 119.647 120.200 0.027 0.000 2.107 3 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 3 E C -0.336 176.081 176.600 -0.304 0.000 0.982 3 E CA 0.756 57.124 56.400 -0.054 0.000 0.809 3 E CB 0.053 29.738 29.700 -0.025 0.000 0.756 3 E HN 0.476 nan 8.360 nan 0.000 0.459 4 Y N -0.679 119.508 120.300 -0.189 0.000 2.376 4 Y HA 0.436 4.985 4.550 -0.000 0.000 0.340 4 Y C -0.716 174.820 175.900 -0.606 0.000 0.965 4 Y CA -0.886 56.996 58.100 -0.364 0.000 1.078 4 Y CB 2.158 40.501 38.460 -0.195 0.000 1.193 4 Y HN -0.304 nan 8.280 nan 0.000 0.452 5 V N 3.331 122.763 119.914 -0.805 0.000 2.577 5 V HA 0.355 4.475 4.120 -0.001 0.000 0.303 5 V C -1.303 174.495 176.094 -0.494 0.000 1.042 5 V CA -0.739 61.112 62.300 -0.747 0.000 0.872 5 V CB 1.953 33.203 31.823 -0.954 0.000 0.998 5 V HN 0.714 nan 8.190 nan 0.000 0.423 6 D N 3.191 123.334 120.400 -0.429 0.000 2.402 6 D HA 0.256 4.895 4.640 -0.001 0.000 0.252 6 D C 0.195 176.349 176.300 -0.243 0.000 1.294 6 D CA -0.425 53.438 54.000 -0.229 0.000 0.948 6 D CB 1.125 41.848 40.800 -0.129 0.000 1.202 6 D HN 0.518 nan 8.370 nan 0.000 0.561 7 W N 2.532 123.835 121.300 0.006 0.000 2.525 7 W HA -0.007 4.653 4.660 -0.001 0.000 0.259 7 W C 2.129 178.666 176.519 0.029 0.000 1.253 7 W CA -0.018 57.340 57.345 0.022 0.000 1.262 7 W CB 0.299 29.788 29.460 0.048 0.000 1.122 7 W HN 0.275 nan 8.180 nan 0.000 0.607 8 R N 0.028 120.639 120.500 0.186 0.000 2.090 8 R HA -0.120 4.220 4.340 -0.001 0.000 0.228 8 R C 1.977 178.316 176.300 0.064 0.000 1.110 8 R CA 1.239 57.412 56.100 0.122 0.000 0.973 8 R CB -0.571 29.750 30.300 0.036 0.000 0.869 8 R HN 0.321 nan 8.270 nan 0.000 0.440 9 Q N 0.644 120.448 119.800 0.007 0.000 2.167 9 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 9 Q C 1.378 177.377 176.000 -0.003 0.000 0.970 9 Q CA 1.174 56.961 55.803 -0.026 0.000 0.855 9 Q CB 0.137 28.827 28.738 -0.080 0.000 0.911 9 Q HN 0.213 nan 8.270 nan 0.000 0.438 10 K N -0.665 119.750 120.400 0.025 0.000 2.487 10 K HA 0.063 4.383 4.320 -0.001 0.000 0.192 10 K C 0.602 177.289 176.600 0.145 0.000 1.027 10 K CA 0.442 56.773 56.287 0.073 0.000 1.054 10 K CB 0.479 33.012 32.500 0.055 0.000 0.824 10 K HN 0.326 nan 8.250 nan 0.000 0.510 11 G N 0.590 109.469 108.800 0.132 0.000 2.147 11 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.244 11 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.244 11 G C 0.498 175.486 174.900 0.145 0.000 1.005 11 G CA 0.232 45.402 45.100 0.117 0.000 0.713 11 G HN 0.383 nan 8.290 nan 0.000 0.515 12 A N -0.953 121.995 122.820 0.212 0.000 2.430 12 A HA 0.699 5.018 4.320 -0.001 0.000 0.243 12 A C 0.573 178.239 177.584 0.135 0.000 1.254 12 A CA 0.879 53.015 52.037 0.166 0.000 0.914 12 A CB 0.703 19.800 19.000 0.161 0.000 0.998 12 A HN 1.107 nan 8.150 nan 0.000 0.515 13 V N 1.141 121.151 119.914 0.159 0.000 2.577 13 V HA 0.420 4.540 4.120 -0.001 0.000 0.303 13 V C 0.341 176.518 176.094 0.138 0.000 1.042 13 V CA -0.289 62.109 62.300 0.163 0.000 0.872 13 V CB 1.401 33.367 31.823 0.238 0.000 0.998 13 V HN 0.455 nan 8.190 nan 0.000 0.423 14 T N 3.080 117.701 114.554 0.111 0.000 2.816 14 T HA 0.561 4.911 4.350 -0.001 0.000 0.282 14 T C -2.406 172.358 174.700 0.107 0.000 0.993 14 T CA -1.788 60.363 62.100 0.085 0.000 0.994 14 T CB 1.200 70.096 68.868 0.047 0.000 1.025 14 T HN 0.440 nan 8.240 nan 0.000 0.529 15 P HA 0.100 nan 4.420 nan 0.000 0.269 15 P C -0.433 176.917 177.300 0.082 0.000 1.205 15 P CA -0.384 62.774 63.100 0.096 0.000 0.780 15 P CB 0.246 31.988 31.700 0.071 0.000 0.858 16 V N 3.426 123.384 119.914 0.073 0.000 2.715 16 V HA 0.088 4.208 4.120 -0.001 0.000 0.299 16 V C 0.685 176.793 176.094 0.023 0.000 1.054 16 V CA 0.452 62.755 62.300 0.006 0.000 1.077 16 V CB 0.436 32.250 31.823 -0.016 0.000 0.972 16 V HN 0.478 nan 8.190 nan 0.000 0.484 17 K N 3.058 123.459 120.400 0.002 0.000 2.258 17 K HA 0.485 4.804 4.320 -0.001 0.000 0.236 17 K C -0.580 175.942 176.600 -0.130 0.000 1.008 17 K CA -1.021 55.267 56.287 0.001 0.000 0.869 17 K CB 1.028 33.617 32.500 0.150 0.000 1.171 17 K HN 0.510 nan 8.250 nan 0.000 0.447 18 N N 1.735 120.348 118.700 -0.144 0.000 2.442 18 N HA 0.053 4.793 4.740 -0.001 0.000 0.274 18 N C 0.380 175.701 175.510 -0.315 0.000 1.002 18 N CA -0.175 52.775 53.050 -0.167 0.000 0.910 18 N CB 1.284 39.760 38.487 -0.017 0.000 1.244 18 N HN 0.542 nan 8.380 nan 0.000 0.492 19 Q N 2.545 122.043 119.800 -0.503 0.000 2.378 19 Q HA 0.185 4.525 4.340 -0.001 0.000 0.205 19 Q C 0.960 177.006 176.000 0.077 0.000 0.954 19 Q CA 0.474 55.969 55.803 -0.513 0.000 0.901 19 Q CB 0.025 28.477 28.738 -0.477 0.000 0.981 19 Q HN 0.687 nan 8.270 nan 0.000 0.483 20 G N 1.869 110.675 108.800 0.010 0.000 2.539 20 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.256 20 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.256 20 G C 0.060 174.965 174.900 0.009 0.000 1.233 20 G CA 0.227 45.350 45.100 0.039 0.000 0.936 20 G HN 0.688 nan 8.290 nan 0.000 0.571 21 S N -0.838 114.874 115.700 0.021 0.000 3.149 21 S HA 0.482 4.952 4.470 -0.001 0.000 0.228 21 S C 0.129 174.759 174.600 0.051 0.000 1.393 21 S CA 0.382 58.585 58.200 0.005 0.000 1.224 21 S CB -0.024 63.169 63.200 -0.012 0.000 1.112 21 S HN 1.795 nan 8.310 nan 0.000 0.502 22 c N 1.043 119.703 118.600 0.101 0.000 2.608 22 c HA 0.797 5.367 4.570 -0.001 0.000 0.325 22 c C 0.729 174.927 174.090 0.180 0.000 1.147 22 c CA -0.377 56.042 56.329 0.150 0.000 1.359 22 c CB 0.560 43.188 42.510 0.196 0.000 1.912 22 c HN 0.668 nan 8.230 nan 0.000 0.466 23 G N 4.784 113.703 108.800 0.198 0.000 3.506 23 G HA2 0.453 4.413 3.960 -0.001 0.000 0.268 23 G HA3 0.453 4.413 3.960 -0.001 0.000 0.268 23 G C 0.341 175.443 174.900 0.337 0.000 0.959 23 G CA 0.416 45.660 45.100 0.240 0.000 1.823 23 G HN 1.215 nan 8.290 nan 0.000 0.615 27 A N 1.014 123.317 122.820 -0.862 0.000 1.935 27 A HA 0.171 4.491 4.320 -0.001 0.000 0.214 27 A C 1.747 179.014 177.584 -0.528 0.000 1.178 27 A CA 1.378 52.894 52.037 -0.869 0.000 0.640 27 A CB -1.060 17.195 19.000 -1.243 0.000 0.825 27 A HN 0.121 nan 8.150 nan 0.000 0.447 28 F N 0.256 119.947 119.950 -0.432 0.000 2.102 28 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 28 F C 2.998 178.682 175.800 -0.193 0.000 1.105 28 F CA 1.758 59.582 58.000 -0.293 0.000 1.239 28 F CB -0.321 38.505 39.000 -0.289 0.000 0.991 28 F HN 0.270 nan 8.300 nan 0.000 0.474 29 S N -0.098 115.603 115.700 0.002 0.000 2.348 29 S HA -0.218 4.252 4.470 -0.001 0.000 0.221 29 S C 2.329 176.931 174.600 0.004 0.000 1.033 29 S CA 1.303 59.504 58.200 0.001 0.000 1.010 29 S CB -0.671 62.527 63.200 -0.003 0.000 0.891 29 S HN 0.305 nan 8.310 nan 0.000 0.442 30 A N 0.735 123.541 122.820 -0.023 0.000 1.908 30 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 30 A C 2.368 179.925 177.584 -0.044 0.000 1.181 30 A CA 1.919 53.943 52.037 -0.022 0.000 0.627 30 A CB -1.100 17.872 19.000 -0.046 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.445 31 V N -0.211 119.647 119.914 -0.093 0.000 2.427 31 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 31 V C 2.632 178.732 176.094 0.011 0.000 1.051 31 V CA 1.805 64.067 62.300 -0.064 0.000 1.048 31 V CB -0.539 31.199 31.823 -0.141 0.000 0.666 31 V HN 0.550 nan 8.190 nan 0.000 0.456 32 V N 1.138 121.061 119.914 0.015 0.000 2.332 32 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 32 V C 2.651 178.767 176.094 0.037 0.000 1.055 32 V CA 3.150 65.478 62.300 0.046 0.000 1.038 32 V CB -0.885 30.974 31.823 0.060 0.000 0.651 32 V HN 0.788 nan 8.190 nan 0.000 0.450 33 T N -1.566 113.005 114.554 0.029 0.000 2.821 33 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 33 T C 1.853 176.553 174.700 -0.001 0.000 1.046 33 T CA 1.985 64.097 62.100 0.020 0.000 1.139 33 T CB -0.686 68.221 68.868 0.065 0.000 0.871 33 T HN 0.550 nan 8.240 nan 0.000 0.454 34 I N 1.230 121.799 120.570 -0.001 0.000 2.233 34 I HA -0.071 4.099 4.170 -0.001 0.000 0.243 34 I C 2.898 179.052 176.117 0.061 0.000 1.093 34 I CA 1.461 62.740 61.300 -0.035 0.000 1.380 34 I CB -0.384 37.539 38.000 -0.127 0.000 1.067 34 I HN 0.290 nan 8.210 nan 0.000 0.413 35 E N 0.948 121.260 120.200 0.186 0.000 2.097 35 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 35 E C 2.277 178.938 176.600 0.102 0.000 1.000 35 E CA 1.358 57.900 56.400 0.236 0.000 0.804 35 E CB -0.418 29.374 29.700 0.154 0.000 0.740 35 E HN 0.630 nan 8.360 nan 0.000 0.454 36 G N 1.279 110.084 108.800 0.008 0.000 2.433 36 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 36 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 36 G C 1.579 176.389 174.900 -0.151 0.000 1.186 36 G CA 0.653 45.683 45.100 -0.116 0.000 0.779 36 G HN 0.166 nan 8.290 nan 0.000 0.543 37 I N 0.834 121.339 120.570 -0.108 0.000 2.439 37 I HA -0.003 4.167 4.170 -0.001 0.000 0.251 37 I C 2.291 178.385 176.117 -0.038 0.000 1.139 37 I CA 0.313 61.556 61.300 -0.095 0.000 1.438 37 I CB -0.047 37.917 38.000 -0.059 0.000 1.085 37 I HN 0.042 nan 8.210 nan 0.000 0.427 38 I N 0.473 121.049 120.570 0.011 0.000 2.252 38 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 38 I C 2.394 178.550 176.117 0.064 0.000 1.102 38 I CA 1.206 62.543 61.300 0.061 0.000 1.385 38 I CB -1.503 36.592 38.000 0.158 0.000 1.064 38 I HN 0.244 nan 8.210 nan 0.000 0.414 39 K N 1.948 122.383 120.400 0.058 0.000 2.002 39 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 39 K C 1.999 178.616 176.600 0.028 0.000 1.048 39 K CA 1.608 57.925 56.287 0.050 0.000 0.930 39 K CB -0.639 31.892 32.500 0.052 0.000 0.714 39 K HN 0.242 nan 8.250 nan 0.000 0.438 40 I N 0.580 121.135 120.570 -0.025 0.000 2.163 40 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 40 I C 2.417 178.540 176.117 0.009 0.000 1.085 40 I CA 1.403 62.688 61.300 -0.025 0.000 1.347 40 I CB -0.212 37.707 38.000 -0.134 0.000 1.044 40 I HN 0.169 nan 8.210 nan 0.000 0.408 41 R N -0.034 120.467 120.500 0.002 0.000 2.161 41 R HA -0.027 4.313 4.340 -0.001 0.000 0.213 41 R C 2.172 178.489 176.300 0.028 0.000 1.055 41 R CA 1.790 57.899 56.100 0.014 0.000 0.996 41 R CB -0.485 29.819 30.300 0.006 0.000 0.901 41 R HN 0.511 nan 8.270 nan 0.000 0.456 42 T N -4.662 109.916 114.554 0.040 0.000 3.000 42 T HA 0.214 4.564 4.350 -0.001 0.000 0.248 42 T C 1.432 176.163 174.700 0.051 0.000 1.034 42 T CA 0.803 62.932 62.100 0.048 0.000 1.060 42 T CB 0.824 69.731 68.868 0.065 0.000 0.983 42 T HN 0.303 nan 8.240 nan 0.000 0.482 43 G N 1.501 110.333 108.800 0.053 0.000 2.195 43 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.246 43 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.246 43 G C -0.139 174.795 174.900 0.057 0.000 0.984 43 G CA -0.051 45.082 45.100 0.054 0.000 0.633 43 G HN 0.687 nan 8.290 nan 0.000 0.525 44 N N 0.021 118.762 118.700 0.068 0.000 2.438 44 N HA 0.592 5.332 4.740 -0.001 0.000 0.282 44 N C -0.668 174.885 175.510 0.072 0.000 1.037 44 N CA -0.619 52.472 53.050 0.068 0.000 0.942 44 N CB 1.774 40.315 38.487 0.089 0.000 1.136 44 N HN 0.183 nan 8.380 nan 0.000 0.481 45 L N 2.756 124.004 121.223 0.042 0.000 2.262 45 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 45 L C -1.010 175.845 176.870 -0.025 0.000 1.035 45 L CA -0.151 54.708 54.840 0.031 0.000 0.820 45 L CB 0.117 42.193 42.059 0.029 0.000 1.204 45 L HN 0.576 nan 8.230 nan 0.000 0.424 46 N N 2.730 121.395 118.700 -0.058 0.000 2.381 46 N HA 0.581 5.321 4.740 -0.001 0.000 0.294 46 N C -1.412 173.885 175.510 -0.354 0.000 1.216 46 N CA -0.911 51.991 53.050 -0.247 0.000 0.803 46 N CB 1.366 39.678 38.487 -0.291 0.000 1.372 46 N HN 0.554 nan 8.380 nan 0.000 0.500 47 Q N 0.595 120.173 119.800 -0.370 0.000 2.274 47 Q HA 0.435 4.774 4.340 -0.001 0.000 0.260 47 Q C -1.266 174.486 176.000 -0.413 0.000 0.974 47 Q CA -0.493 55.143 55.803 -0.278 0.000 0.876 47 Q CB 1.663 30.335 28.738 -0.111 0.000 1.297 47 Q HN 0.527 nan 8.270 nan 0.000 0.446 48 Y N -0.484 119.862 120.300 0.076 0.000 2.621 48 Y HA 0.343 4.893 4.550 -0.001 0.000 0.334 48 Y C 0.287 176.157 175.900 -0.051 0.000 1.074 48 Y CA -1.018 57.111 58.100 0.048 0.000 1.149 48 Y CB 2.020 40.478 38.460 -0.003 0.000 1.302 48 Y HN 0.448 nan 8.280 nan 0.000 0.501 49 S N 0.682 116.462 115.700 0.132 0.000 2.439 49 S HA 0.138 4.608 4.470 -0.001 0.000 0.282 49 S C 0.348 174.803 174.600 -0.241 0.000 1.170 49 S CA -0.547 57.615 58.200 -0.064 0.000 1.054 49 S CB 0.424 63.590 63.200 -0.057 0.000 0.956 49 S HN 0.690 nan 8.310 nan 0.000 0.490 50 E N 3.218 123.189 120.200 -0.382 0.000 2.107 50 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 50 E C 1.872 178.225 176.600 -0.412 0.000 0.982 50 E CA 0.769 56.804 56.400 -0.607 0.000 0.809 50 E CB -0.090 28.836 29.700 -1.290 0.000 0.756 50 E HN 0.729 nan 8.360 nan 0.000 0.459 51 Q N 1.125 120.787 119.800 -0.230 0.000 2.124 51 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 51 Q C 1.947 177.707 176.000 -0.400 0.000 0.977 51 Q CA 1.789 57.522 55.803 -0.117 0.000 0.850 51 Q CB -0.052 28.720 28.738 0.057 0.000 0.901 51 Q HN 0.378 nan 8.270 nan 0.000 0.429 52 E N -0.648 119.095 120.200 -0.763 0.000 2.110 52 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 52 E C 1.729 178.123 176.600 -0.344 0.000 0.988 52 E CA 1.183 57.064 56.400 -0.865 0.000 0.804 52 E CB -0.099 29.142 29.700 -0.765 0.000 0.745 52 E HN 0.476 nan 8.360 nan 0.000 0.458 53 L N 0.465 121.518 121.223 -0.284 0.000 2.072 53 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 53 L C 2.635 179.493 176.870 -0.020 0.000 1.079 53 L CA 0.559 55.308 54.840 -0.152 0.000 0.752 53 L CB -0.422 41.501 42.059 -0.227 0.000 0.906 53 L HN 0.251 nan 8.230 nan 0.000 0.436 54 L N 0.006 121.139 121.223 -0.151 0.000 2.013 54 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 54 L C 2.218 179.157 176.870 0.115 0.000 1.073 54 L CA 1.613 56.477 54.840 0.040 0.000 0.753 54 L CB -0.350 41.711 42.059 0.003 0.000 0.890 54 L HN 0.375 nan 8.230 nan 0.000 0.432 55 D N -1.179 119.239 120.400 0.028 0.000 2.123 55 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 55 D C 1.994 178.291 176.300 -0.006 0.000 0.976 55 D CA 1.337 55.358 54.000 0.035 0.000 0.831 55 D CB -0.071 40.777 40.800 0.080 0.000 0.974 55 D HN 0.426 nan 8.370 nan 0.000 0.469 56 c N 0.198 118.788 118.600 -0.017 0.000 2.912 56 c HA 0.148 4.717 4.570 -0.001 0.000 0.274 56 c C 0.762 174.830 174.090 -0.038 0.000 1.248 56 c CA -0.903 55.392 56.329 -0.056 0.000 1.694 56 c CB -0.114 42.352 42.510 -0.072 0.000 2.024 56 c HN 0.121 nan 8.230 nan 0.000 0.605 57 D N 1.361 121.777 120.400 0.027 0.000 2.393 57 D HA 0.128 4.768 4.640 -0.001 0.000 0.232 57 D C 1.062 177.299 176.300 -0.106 0.000 1.192 57 D CA 0.091 54.077 54.000 -0.025 0.000 0.882 57 D CB 0.451 41.278 40.800 0.045 0.000 1.038 57 D HN 0.121 nan 8.370 nan 0.000 0.499 58 R N 3.232 123.667 120.500 -0.109 0.000 2.334 58 R HA 0.149 4.489 4.340 -0.001 0.000 0.220 58 R C 1.386 177.588 176.300 -0.165 0.000 0.917 58 R CA -0.006 56.025 56.100 -0.115 0.000 1.073 58 R CB 0.076 30.338 30.300 -0.064 0.000 1.056 58 R HN 0.410 nan 8.270 nan 0.000 0.506 59 R N -0.210 120.150 120.500 -0.233 0.000 2.161 59 R HA 0.122 4.462 4.340 -0.001 0.000 0.213 59 R C 0.507 176.490 176.300 -0.528 0.000 1.055 59 R CA 0.498 56.429 56.100 -0.281 0.000 0.996 59 R CB 0.353 30.474 30.300 -0.298 0.000 0.901 59 R HN -0.033 nan 8.270 nan 0.000 0.456 60 S N -1.151 114.110 115.700 -0.730 0.000 2.694 60 S HA 0.209 4.679 4.470 -0.001 0.000 0.278 60 S C -0.502 173.390 174.600 -1.180 0.000 1.152 60 S CA -0.451 56.970 58.200 -1.298 0.000 1.010 60 S CB 0.490 62.693 63.200 -1.663 0.000 1.104 60 S HN 0.163 nan 8.310 nan 0.000 0.547 61 Y N 0.706 120.709 120.300 -0.496 0.000 2.713 61 Y HA 0.398 4.948 4.550 -0.001 0.000 0.269 61 Y C 1.355 177.227 175.900 -0.046 0.000 1.106 61 Y CA -0.153 57.822 58.100 -0.208 0.000 1.174 61 Y CB -0.327 38.012 38.460 -0.201 0.000 1.186 61 Y HN 0.957 nan 8.280 nan 0.000 0.555 62 G N 0.414 109.306 108.800 0.153 0.000 2.660 62 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.321 62 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.321 62 G C 1.214 176.359 174.900 0.407 0.000 1.246 62 G CA 0.602 45.897 45.100 0.324 0.000 1.000 62 G HN 0.403 nan 8.290 nan 0.000 0.550 63 c N 1.289 120.046 118.600 0.262 0.000 2.511 63 c HA 0.203 4.773 4.570 -0.001 0.000 0.277 63 c C 1.933 176.145 174.090 0.202 0.000 1.451 63 c CA 1.051 57.518 56.329 0.230 0.000 1.735 63 c CB -2.048 40.551 42.510 0.149 0.000 1.704 63 c HN 0.540 nan 8.230 nan 0.000 0.571 64 N N 0.182 119.001 118.700 0.198 0.000 2.275 64 N HA 0.400 5.139 4.740 -0.001 0.000 0.236 64 N C 0.489 176.079 175.510 0.132 0.000 1.154 64 N CA 0.587 53.714 53.050 0.129 0.000 0.866 64 N CB 0.519 39.053 38.487 0.079 0.000 1.093 64 N HN 0.494 nan 8.380 nan 0.000 0.515 65 G N -1.034 107.891 108.800 0.208 0.000 2.661 65 G HA2 0.318 4.278 3.960 -0.001 0.000 0.685 65 G HA3 0.318 4.278 3.960 -0.001 0.000 0.685 65 G C -0.269 174.340 174.900 -0.484 0.000 1.298 65 G CA -0.731 44.406 45.100 0.063 0.000 0.855 65 G HN 0.549 nan 8.290 nan 0.000 0.560 66 G N -1.930 106.286 108.800 -0.972 0.000 2.317 66 G HA2 0.663 4.623 3.960 -0.001 0.000 0.293 66 G HA3 0.663 4.623 3.960 -0.001 0.000 0.293 66 G C -1.790 172.253 174.900 -1.429 0.000 1.287 66 G CA -0.157 43.788 45.100 -1.926 0.000 0.850 66 G HN 1.452 nan 8.290 nan 0.000 0.515 67 Y N -0.100 119.588 120.300 -1.021 0.000 2.331 67 Y HA 0.477 5.026 4.550 -0.001 0.000 0.334 67 Y C -1.743 173.805 175.900 -0.586 0.000 0.960 67 Y CA -1.967 55.639 58.100 -0.823 0.000 1.130 67 Y CB 2.658 40.131 38.460 -1.645 0.000 1.164 67 Y HN 0.284 nan 8.280 nan 0.000 0.458 68 P HA -0.172 nan 4.420 nan 0.000 0.218 68 P C 1.458 178.686 177.300 -0.121 0.000 1.149 68 P CA 1.682 64.799 63.100 0.027 0.000 0.817 68 P CB 0.048 31.832 31.700 0.140 0.000 0.785 69 W N -1.011 120.088 121.300 -0.334 0.000 2.467 69 W HA 0.025 4.685 4.660 -0.000 0.000 0.275 69 W C 1.718 177.995 176.519 -0.403 0.000 1.239 69 W CA 0.903 57.789 57.345 -0.765 0.000 1.266 69 W CB -1.617 26.870 29.460 -1.621 0.000 1.112 69 W HN -0.031 nan 8.180 nan 0.000 0.576 70 S N 1.649 116.858 115.700 -0.819 0.000 2.371 70 S HA 0.006 4.476 4.470 -0.001 0.000 0.224 70 S C 2.237 176.680 174.600 -0.261 0.000 1.029 70 S CA 1.699 59.516 58.200 -0.639 0.000 0.978 70 S CB -0.610 61.913 63.200 -1.129 0.000 0.833 70 S HN 0.263 nan 8.310 nan 0.000 0.466 71 A N 1.510 124.228 122.820 -0.171 0.000 1.933 71 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 71 A C 2.205 179.754 177.584 -0.059 0.000 1.175 71 A CA 1.312 53.343 52.037 -0.010 0.000 0.628 71 A CB -0.745 18.324 19.000 0.115 0.000 0.814 71 A HN 0.580 nan 8.150 nan 0.000 0.444 72 L N -0.977 120.200 121.223 -0.076 0.000 2.093 72 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 72 L C 2.892 179.715 176.870 -0.079 0.000 1.085 72 L CA 1.680 56.477 54.840 -0.071 0.000 0.755 72 L CB -0.454 41.572 42.059 -0.054 0.000 0.904 72 L HN 0.637 nan 8.230 nan 0.000 0.435 73 Q N 0.251 120.010 119.800 -0.069 0.000 2.124 73 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 73 Q C 2.375 178.329 176.000 -0.077 0.000 0.977 73 Q CA 1.312 57.080 55.803 -0.058 0.000 0.850 73 Q CB 0.045 28.779 28.738 -0.007 0.000 0.901 73 Q HN 0.482 nan 8.270 nan 0.000 0.429 74 L N 0.241 121.431 121.223 -0.054 0.000 2.046 74 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 74 L C 2.285 179.118 176.870 -0.062 0.000 1.077 74 L CA 1.152 55.991 54.840 -0.002 0.000 0.747 74 L CB -0.294 41.777 42.059 0.019 0.000 0.896 74 L HN 0.238 nan 8.230 nan 0.000 0.432 75 V N -0.268 119.575 119.914 -0.118 0.000 2.667 75 V HA -0.171 3.948 4.120 -0.001 0.000 0.252 75 V C 2.648 178.615 176.094 -0.211 0.000 1.065 75 V CA 1.330 63.516 62.300 -0.191 0.000 1.083 75 V CB -0.668 31.037 31.823 -0.196 0.000 0.692 75 V HN 0.478 nan 8.190 nan 0.000 0.468 76 A N -0.932 121.785 122.820 -0.171 0.000 2.014 76 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 76 A C 2.189 179.637 177.584 -0.225 0.000 1.163 76 A CA 1.378 53.312 52.037 -0.171 0.000 0.652 76 A CB -0.221 18.701 19.000 -0.130 0.000 0.808 76 A HN 0.598 nan 8.150 nan 0.000 0.449 77 Q N -2.202 117.423 119.800 -0.292 0.000 2.107 77 Q HA -0.020 4.319 4.340 -0.001 0.000 0.195 77 Q C 1.552 177.148 176.000 -0.674 0.000 0.964 77 Q CA 1.483 56.980 55.803 -0.509 0.000 0.833 77 Q CB -0.073 28.276 28.738 -0.648 0.000 0.910 77 Q HN 0.797 nan 8.270 nan 0.000 0.465 78 Y N -1.280 118.845 120.300 -0.292 0.000 2.472 78 Y HA 0.353 4.903 4.550 -0.001 0.000 0.288 78 Y C 1.106 176.458 175.900 -0.912 0.000 1.154 78 Y CA 0.752 58.560 58.100 -0.487 0.000 1.238 78 Y CB 0.528 38.708 38.460 -0.466 0.000 1.287 78 Y HN 0.202 nan 8.280 nan 0.000 0.524 79 G N 0.339 108.709 108.800 -0.716 0.000 2.331 79 G HA2 0.060 4.020 3.960 -0.001 0.000 0.479 79 G HA3 0.060 4.020 3.960 -0.001 0.000 0.479 79 G C -1.789 172.721 174.900 -0.650 0.000 1.262 79 G CA -0.469 44.209 45.100 -0.703 0.000 1.029 79 G HN 0.204 nan 8.290 nan 0.000 0.487 80 I N -0.512 119.843 120.570 -0.358 0.000 2.802 80 I HA 0.643 4.813 4.170 -0.001 0.000 0.298 80 I C -0.144 175.964 176.117 -0.015 0.000 1.176 80 I CA -1.023 60.198 61.300 -0.132 0.000 1.025 80 I CB 2.065 39.928 38.000 -0.228 0.000 1.243 80 I HN 0.785 nan 8.210 nan 0.000 0.424 81 H N 4.079 123.267 119.070 0.196 0.000 2.508 81 H HA 0.368 4.924 4.556 -0.001 0.000 0.358 81 H C -1.108 174.345 175.328 0.209 0.000 1.212 81 H CA 0.113 56.249 56.048 0.147 0.000 1.356 81 H CB 0.761 30.663 29.762 0.235 0.000 1.525 81 H HN 0.338 nan 8.280 nan 0.000 0.578 82 Y N 0.602 121.147 120.300 0.407 0.000 2.578 82 Y HA -0.081 4.469 4.550 -0.001 0.000 0.339 82 Y C 1.993 177.988 175.900 0.158 0.000 1.231 82 Y CA 0.123 58.338 58.100 0.191 0.000 1.461 82 Y CB 0.282 38.784 38.460 0.071 0.000 1.323 82 Y HN 0.599 nan 8.280 nan 0.000 0.590 83 R N 1.329 121.973 120.500 0.239 0.000 2.091 83 R HA -0.252 4.088 4.340 -0.001 0.000 0.238 83 R C 1.712 178.107 176.300 0.158 0.000 1.136 83 R CA 1.958 58.145 56.100 0.145 0.000 0.959 83 R CB -0.160 30.173 30.300 0.055 0.000 0.856 83 R HN 0.790 nan 8.270 nan 0.000 0.437 84 N N -0.669 118.114 118.700 0.138 0.000 2.137 84 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 84 N C 1.572 177.155 175.510 0.122 0.000 1.017 84 N CA 2.164 55.276 53.050 0.103 0.000 0.859 84 N CB -0.089 38.443 38.487 0.076 0.000 1.002 84 N HN 0.446 nan 8.380 nan 0.000 0.428 85 T N -4.102 110.565 114.554 0.188 0.000 3.067 85 T HA -0.030 4.320 4.350 -0.001 0.000 0.257 85 T C 0.560 175.320 174.700 0.099 0.000 1.105 85 T CA 0.439 62.612 62.100 0.121 0.000 1.104 85 T CB -0.178 68.783 68.868 0.154 0.000 0.925 85 T HN 0.323 nan 8.240 nan 0.000 0.498 86 Y N 2.531 122.856 120.300 0.041 0.000 2.513 86 Y HA 0.356 4.906 4.550 -0.000 0.000 0.341 86 Y C -2.850 173.082 175.900 0.054 0.000 1.075 86 Y CA -2.878 55.235 58.100 0.022 0.000 1.190 86 Y CB 1.477 39.949 38.460 0.020 0.000 1.111 86 Y HN 0.109 nan 8.280 nan 0.000 0.644 87 P HA -0.024 nan 4.420 nan 0.000 0.274 87 P C -0.974 176.468 177.300 0.236 0.000 1.237 87 P CA 0.074 63.300 63.100 0.209 0.000 0.793 87 P CB 1.191 32.974 31.700 0.138 0.000 0.977 88 Y N 1.402 121.747 120.300 0.074 0.000 2.359 88 Y HA 0.059 4.608 4.550 -0.000 0.000 0.330 88 Y C 1.315 177.266 175.900 0.084 0.000 1.143 88 Y CA 0.408 58.547 58.100 0.065 0.000 1.318 88 Y CB 0.592 39.108 38.460 0.093 0.000 1.234 88 Y HN 0.456 nan 8.280 nan 0.000 0.522 89 E N 2.856 122.734 120.200 -0.537 0.000 2.485 89 E HA 0.203 4.553 4.350 -0.001 0.000 0.213 89 E C 1.115 177.320 176.600 -0.658 0.000 0.923 89 E CA 0.410 56.541 56.400 -0.449 0.000 1.054 89 E CB 0.585 30.178 29.700 -0.177 0.000 1.077 89 E HN 0.999 nan 8.360 nan 0.000 0.509 90 G N 1.664 109.774 108.800 -1.150 0.000 2.147 90 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 90 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 90 G C -0.061 174.728 174.900 -0.185 0.000 1.005 90 G CA 0.408 45.144 45.100 -0.607 0.000 0.713 90 G HN 0.160 nan 8.290 nan 0.000 0.515 91 V N -0.224 119.598 119.914 -0.154 0.000 2.851 91 V HA 0.482 4.602 4.120 -0.001 0.000 0.307 91 V C 0.231 176.330 176.094 0.008 0.000 1.129 91 V CA -0.751 61.529 62.300 -0.035 0.000 0.932 91 V CB 2.020 33.820 31.823 -0.038 0.000 1.024 91 V HN 0.501 nan 8.190 nan 0.000 0.426 92 Q N 3.509 123.343 119.800 0.056 0.000 2.304 92 Q HA 0.482 4.822 4.340 -0.001 0.000 0.260 92 Q C -0.593 175.451 176.000 0.073 0.000 0.965 92 Q CA -0.205 55.645 55.803 0.078 0.000 0.898 92 Q CB 0.795 29.592 28.738 0.099 0.000 1.196 92 Q HN 0.574 nan 8.270 nan 0.000 0.402 93 R N 1.945 122.498 120.500 0.089 0.000 3.076 93 R HA 0.319 4.659 4.340 -0.001 0.000 0.239 93 R C -1.324 175.053 176.300 0.129 0.000 1.392 93 R CA -0.995 55.175 56.100 0.116 0.000 1.044 93 R CB -0.145 30.230 30.300 0.126 0.000 1.389 93 R HN 0.670 nan 8.270 nan 0.000 0.498 94 Y N 0.158 120.488 120.300 0.050 0.000 2.597 94 Y HA 0.019 4.569 4.550 -0.000 0.000 0.336 94 Y C 0.249 176.196 175.900 0.078 0.000 1.216 94 Y CA -0.180 57.947 58.100 0.044 0.000 1.463 94 Y CB 0.585 39.054 38.460 0.015 0.000 1.303 94 Y HN 0.507 nan 8.280 nan 0.000 0.576 95 c N 8.132 126.351 118.600 -0.635 0.000 2.566 95 c HA 0.335 4.905 4.570 -0.001 0.000 0.393 95 c C 0.927 174.906 174.090 -0.185 0.000 1.309 95 c CA -0.474 55.696 56.329 -0.265 0.000 1.801 95 c CB -1.020 41.324 42.510 -0.277 0.000 2.493 95 c HN 1.037 nan 8.230 nan 0.000 0.575 96 R N 3.567 124.139 120.500 0.119 0.000 2.509 96 R HA 0.089 4.429 4.340 -0.001 0.000 0.300 96 R C 2.055 178.372 176.300 0.029 0.000 0.985 96 R CA -0.048 56.078 56.100 0.044 0.000 1.092 96 R CB 0.244 30.445 30.300 -0.164 0.000 1.237 96 R HN 0.786 nan 8.270 nan 0.000 0.546 97 S N 1.865 117.691 115.700 0.211 0.000 2.380 97 S HA -0.279 4.191 4.470 -0.001 0.000 0.229 97 S C 1.681 176.318 174.600 0.062 0.000 1.050 97 S CA 1.981 60.340 58.200 0.266 0.000 1.100 97 S CB -0.137 63.240 63.200 0.296 0.000 0.984 97 S HN 0.381 nan 8.310 nan 0.000 0.434 98 R N 1.808 122.319 120.500 0.017 0.000 2.113 98 R HA -0.123 4.217 4.340 -0.001 0.000 0.244 98 R C 1.888 178.166 176.300 -0.037 0.000 1.142 98 R CA 1.727 57.818 56.100 -0.014 0.000 0.953 98 R CB -0.648 29.668 30.300 0.027 0.000 0.860 98 R HN 0.540 nan 8.270 nan 0.000 0.438 99 E N 0.436 120.608 120.200 -0.047 0.000 2.511 99 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 99 E C 0.693 177.204 176.600 -0.148 0.000 1.066 99 E CA 0.327 56.677 56.400 -0.082 0.000 0.871 99 E CB 0.252 29.900 29.700 -0.086 0.000 0.863 99 E HN 0.172 nan 8.360 nan 0.000 0.520 100 K N 0.041 120.311 120.400 -0.217 0.000 2.374 100 K HA 0.198 4.517 4.320 -0.001 0.000 0.202 100 K C 0.585 177.081 176.600 -0.173 0.000 1.040 100 K CA 0.425 56.504 56.287 -0.347 0.000 1.085 100 K CB 1.361 33.352 32.500 -0.849 0.000 0.873 100 K HN 0.186 nan 8.250 nan 0.000 0.539 101 G N 2.387 111.153 108.800 -0.057 0.000 2.685 101 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.387 101 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.387 101 G C -2.858 172.084 174.900 0.069 0.000 1.324 101 G CA -1.130 43.981 45.100 0.019 0.000 0.878 101 G HN -0.050 nan 8.290 nan 0.000 0.527 102 P HA 0.306 nan 4.420 nan 0.000 0.267 102 P C -0.112 177.036 177.300 -0.253 0.000 1.201 102 P CA 0.059 63.088 63.100 -0.118 0.000 0.775 102 P CB 0.146 31.836 31.700 -0.016 0.000 0.854 103 Y N -0.030 120.118 120.300 -0.253 0.000 2.357 103 Y HA 0.225 4.775 4.550 -0.000 0.000 0.340 103 Y C 1.805 177.523 175.900 -0.304 0.000 1.260 103 Y CA -0.190 57.607 58.100 -0.505 0.000 1.425 103 Y CB 0.435 38.700 38.460 -0.325 0.000 1.326 103 Y HN 0.397 nan 8.280 nan 0.000 0.580 104 A N 1.559 124.266 122.820 -0.187 0.000 2.115 104 A HA 0.584 4.904 4.320 -0.001 0.000 0.211 104 A C 0.595 178.079 177.584 -0.168 0.000 1.169 104 A CA 0.857 52.730 52.037 -0.274 0.000 0.787 104 A CB -0.057 18.446 19.000 -0.828 0.000 0.858 104 A HN 0.672 nan 8.150 nan 0.000 0.474 105 A N -0.811 121.881 122.820 -0.213 0.000 2.606 105 A HA 0.717 5.037 4.320 -0.001 0.000 0.293 105 A C -0.768 176.662 177.584 -0.256 0.000 1.082 105 A CA -0.519 51.370 52.037 -0.247 0.000 0.685 105 A CB 1.189 19.913 19.000 -0.461 0.000 1.284 105 A HN 0.208 nan 8.150 nan 0.000 0.408 106 K N 0.170 120.446 120.400 -0.207 0.000 2.546 106 K HA 0.648 4.968 4.320 -0.001 0.000 0.264 106 K C -0.610 175.894 176.600 -0.161 0.000 0.937 106 K CA -0.068 56.095 56.287 -0.206 0.000 0.833 106 K CB 2.010 34.404 32.500 -0.177 0.000 1.378 106 K HN 1.036 nan 8.250 nan 0.000 0.432 107 T N -1.332 113.128 114.554 -0.156 0.000 2.922 107 T HA 0.379 4.728 4.350 -0.001 0.000 0.281 107 T C 0.082 174.726 174.700 -0.093 0.000 1.005 107 T CA -0.669 61.365 62.100 -0.110 0.000 0.982 107 T CB 1.031 69.838 68.868 -0.103 0.000 1.158 107 T HN 0.485 nan 8.240 nan 0.000 0.566 108 D N -0.300 120.062 120.400 -0.064 0.000 2.395 108 D HA 0.407 5.047 4.640 -0.001 0.000 0.213 108 D C 0.944 177.213 176.300 -0.052 0.000 1.110 108 D CA 0.286 54.253 54.000 -0.055 0.000 0.835 108 D CB 0.572 41.352 40.800 -0.033 0.000 0.965 108 D HN 0.942 nan 8.370 nan 0.000 0.505 109 G N -0.191 108.574 108.800 -0.058 0.000 2.352 109 G HA2 0.265 4.225 3.960 -0.001 0.000 0.283 109 G HA3 0.265 4.225 3.960 -0.001 0.000 0.283 109 G C -2.014 172.848 174.900 -0.063 0.000 1.308 109 G CA -0.178 44.886 45.100 -0.060 0.000 0.892 109 G HN 0.197 nan 8.290 nan 0.000 0.504 110 V N -0.096 119.774 119.914 -0.073 0.000 2.932 110 V HA 0.950 5.070 4.120 -0.001 0.000 0.307 110 V C -1.125 174.884 176.094 -0.141 0.000 1.147 110 V CA -0.825 61.417 62.300 -0.095 0.000 0.951 110 V CB 2.009 33.800 31.823 -0.054 0.000 1.031 110 V HN 1.068 nan 8.190 nan 0.000 0.426 111 R N 3.752 124.044 120.500 -0.347 0.000 2.837 111 R HA 0.531 4.871 4.340 -0.001 0.000 0.271 111 R C -1.342 174.732 176.300 -0.375 0.000 0.993 111 R CA -0.740 55.125 56.100 -0.392 0.000 0.931 111 R CB 2.509 32.496 30.300 -0.521 0.000 1.206 111 R HN 0.871 nan 8.270 nan 0.000 0.474 112 Q N 1.422 121.058 119.800 -0.272 0.000 2.282 112 Q HA 0.361 4.701 4.340 -0.001 0.000 0.260 112 Q C -0.731 175.104 176.000 -0.275 0.000 0.964 112 Q CA -0.652 54.825 55.803 -0.542 0.000 0.880 112 Q CB 2.251 30.645 28.738 -0.574 0.000 1.286 112 Q HN 0.478 nan 8.270 nan 0.000 0.445 113 V N 3.416 123.201 119.914 -0.214 0.000 2.732 113 V HA 0.167 4.287 4.120 -0.001 0.000 0.297 113 V C -0.190 175.819 176.094 -0.142 0.000 1.060 113 V CA -0.326 61.949 62.300 -0.043 0.000 1.038 113 V CB 1.563 33.421 31.823 0.058 0.000 1.003 113 V HN 0.956 nan 8.190 nan 0.000 0.481 114 Q N 6.266 126.014 119.800 -0.088 0.000 2.269 114 Q HA 0.150 4.489 4.340 -0.001 0.000 0.300 114 Q C -2.182 173.739 176.000 -0.131 0.000 1.070 114 Q CA -0.941 54.802 55.803 -0.099 0.000 0.957 114 Q CB 0.709 29.405 28.738 -0.070 0.000 1.131 114 Q HN 0.700 nan 8.270 nan 0.000 0.377 115 P HA -0.000 nan 4.420 nan 0.000 0.276 115 P C -1.102 176.111 177.300 -0.146 0.000 1.252 115 P CA -0.118 62.779 63.100 -0.339 0.000 0.802 115 P CB 0.334 31.652 31.700 -0.636 0.000 1.035 116 Y N -2.493 117.851 120.300 0.074 0.000 3.589 116 Y HA -0.211 4.339 4.550 -0.000 0.000 0.218 116 Y C 0.362 176.261 175.900 -0.002 0.000 1.234 116 Y CA 0.511 58.658 58.100 0.078 0.000 1.576 116 Y CB -2.720 35.742 38.460 0.003 0.000 1.487 116 Y HN 0.405 nan 8.280 nan 0.000 0.616 117 N N 0.373 119.060 118.700 -0.022 0.000 2.558 117 N HA 0.180 4.920 4.740 -0.001 0.000 0.285 117 N C 0.708 175.977 175.510 -0.402 0.000 1.112 117 N CA -0.196 52.767 53.050 -0.144 0.000 0.857 117 N CB 1.307 39.735 38.487 -0.098 0.000 1.376 117 N HN 0.490 nan 8.380 nan 0.000 0.526 118 Q N 2.566 122.051 119.800 -0.524 0.000 2.050 118 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 118 Q C 1.524 177.274 176.000 -0.417 0.000 0.980 118 Q CA 2.216 57.565 55.803 -0.757 0.000 0.840 118 Q CB -0.153 28.314 28.738 -0.451 0.000 0.898 118 Q HN 0.791 nan 8.270 nan 0.000 0.424 119 G N 0.407 109.047 108.800 -0.267 0.000 2.491 119 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 119 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 119 G C 1.455 176.263 174.900 -0.153 0.000 1.180 119 G CA 1.075 46.062 45.100 -0.189 0.000 0.774 119 G HN 0.513 nan 8.290 nan 0.000 0.562 120 A N 0.208 122.937 122.820 -0.152 0.000 1.933 120 A HA 0.063 4.383 4.320 -0.001 0.000 0.218 120 A C 2.364 179.913 177.584 -0.060 0.000 1.175 120 A CA 1.761 53.742 52.037 -0.094 0.000 0.628 120 A CB -0.428 18.512 19.000 -0.100 0.000 0.814 120 A HN 0.466 nan 8.150 nan 0.000 0.444 121 L N -0.116 121.017 121.223 -0.150 0.000 2.017 121 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 121 L C 2.256 179.069 176.870 -0.095 0.000 1.073 121 L CA 1.798 56.566 54.840 -0.120 0.000 0.745 121 L CB -0.613 41.318 42.059 -0.214 0.000 0.894 121 L HN 0.405 nan 8.230 nan 0.000 0.432 122 L N -1.913 119.195 121.223 -0.191 0.000 2.141 122 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 122 L C 2.485 179.268 176.870 -0.144 0.000 1.094 122 L CA 1.423 56.065 54.840 -0.330 0.000 0.763 122 L CB -0.750 40.959 42.059 -0.583 0.000 0.908 122 L HN 0.358 nan 8.230 nan 0.000 0.437 123 Y N 0.329 120.530 120.300 -0.164 0.000 2.263 123 Y HA -0.208 4.342 4.550 -0.000 0.000 0.292 123 Y C 2.721 178.593 175.900 -0.046 0.000 1.130 123 Y CA 1.530 59.581 58.100 -0.080 0.000 1.179 123 Y CB 0.038 38.447 38.460 -0.084 0.000 0.998 123 Y HN 0.068 nan 8.280 nan 0.000 0.532 124 S N 0.867 116.602 115.700 0.058 0.000 2.343 124 S HA -0.224 4.245 4.470 -0.001 0.000 0.219 124 S C 1.985 176.550 174.600 -0.058 0.000 1.033 124 S CA 1.888 60.027 58.200 -0.102 0.000 1.014 124 S CB -0.651 62.474 63.200 -0.125 0.000 0.915 124 S HN 0.504 nan 8.310 nan 0.000 0.435 125 I N 2.132 122.751 120.570 0.081 0.000 2.248 125 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 125 I C 2.619 179.005 176.117 0.448 0.000 1.107 125 I CA 1.175 62.646 61.300 0.285 0.000 1.373 125 I CB -0.584 37.633 38.000 0.361 0.000 1.055 125 I HN 0.270 nan 8.210 nan 0.000 0.418 126 A N 0.618 123.611 122.820 0.288 0.000 2.070 126 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 126 A C 1.926 179.644 177.584 0.224 0.000 1.159 126 A CA 2.191 54.351 52.037 0.205 0.000 0.656 126 A CB -0.773 18.237 19.000 0.018 0.000 0.800 126 A HN 0.559 nan 8.150 nan 0.000 0.453 127 N N -1.412 117.365 118.700 0.128 0.000 2.454 127 N HA 0.126 4.866 4.740 -0.001 0.000 0.177 127 N C 0.251 175.770 175.510 0.015 0.000 1.049 127 N CA 0.724 53.800 53.050 0.043 0.000 0.887 127 N CB 0.255 38.625 38.487 -0.194 0.000 1.095 127 N HN 0.775 nan 8.380 nan 0.000 0.446 128 Q N -1.381 118.369 119.800 -0.083 0.000 2.900 128 Q HA 0.348 4.687 4.340 -0.001 0.000 0.297 128 Q C -3.329 172.438 176.000 -0.388 0.000 0.889 128 Q CA -1.613 53.852 55.803 -0.563 0.000 0.777 128 Q CB 1.306 29.801 28.738 -0.404 0.000 1.518 128 Q HN -0.238 nan 8.270 nan 0.000 0.430 129 P HA 0.210 nan 4.420 nan 0.000 0.269 129 P C -0.995 176.297 177.300 -0.013 0.000 1.209 129 P CA -0.108 62.907 63.100 -0.140 0.000 0.776 129 P CB 0.783 32.404 31.700 -0.131 0.000 0.876 130 V N 1.627 121.595 119.914 0.091 0.000 2.823 130 V HA 0.425 4.544 4.120 -0.001 0.000 0.312 130 V C 0.046 176.242 176.094 0.170 0.000 1.072 130 V CA -0.644 61.754 62.300 0.163 0.000 0.937 130 V CB 2.142 34.064 31.823 0.164 0.000 1.013 130 V HN 0.464 nan 8.190 nan 0.000 0.430 131 S N 2.579 118.404 115.700 0.207 0.000 2.475 131 S HA 0.723 5.193 4.470 -0.001 0.000 0.281 131 S C -0.585 174.137 174.600 0.204 0.000 1.198 131 S CA -0.348 57.966 58.200 0.191 0.000 1.063 131 S CB 0.829 64.168 63.200 0.232 0.000 0.972 131 S HN 1.181 nan 8.310 nan 0.000 0.486 132 V N 3.181 123.188 119.914 0.154 0.000 3.130 132 V HA 0.952 5.072 4.120 -0.001 0.000 0.310 132 V C -0.366 175.787 176.094 0.097 0.000 1.158 132 V CA -0.710 61.675 62.300 0.141 0.000 1.029 132 V CB 1.425 33.336 31.823 0.146 0.000 1.057 132 V HN 0.896 nan 8.190 nan 0.000 0.436 133 V N 1.504 121.474 119.914 0.094 0.000 2.919 133 V HA 1.006 5.126 4.120 -0.001 0.000 0.316 133 V C -0.707 175.407 176.094 0.034 0.000 1.077 133 V CA -0.586 61.748 62.300 0.057 0.000 0.977 133 V CB 1.312 33.194 31.823 0.098 0.000 1.039 133 V HN 2.059 nan 8.190 nan 0.000 0.441 134 L N -0.527 120.688 121.223 -0.012 0.000 2.838 134 L HA 0.559 4.898 4.340 -0.001 0.000 0.266 134 L C -0.683 176.116 176.870 -0.118 0.000 1.040 134 L CA -0.847 53.955 54.840 -0.063 0.000 0.906 134 L CB 1.765 43.766 42.059 -0.098 0.000 1.501 134 L HN 0.887 nan 8.230 nan 0.000 0.407 135 Q N 0.633 120.349 119.800 -0.140 0.000 2.307 135 Q HA 0.623 4.963 4.340 -0.001 0.000 0.259 135 Q C 0.154 175.933 176.000 -0.369 0.000 0.998 135 Q CA 0.454 56.169 55.803 -0.147 0.000 0.923 135 Q CB 1.462 30.165 28.738 -0.059 0.000 1.196 135 Q HN 0.959 nan 8.270 nan 0.000 0.416 136 A N 3.510 126.102 122.820 -0.379 0.000 2.343 136 A HA 0.271 4.590 4.320 -0.001 0.000 0.223 136 A C 1.510 179.039 177.584 -0.091 0.000 1.214 136 A CA 0.673 52.335 52.037 -0.626 0.000 0.900 136 A CB 0.295 18.862 19.000 -0.721 0.000 0.942 136 A HN 0.782 nan 8.150 nan 0.000 0.507 137 A N 0.260 123.062 122.820 -0.030 0.000 2.119 137 A HA 0.369 4.689 4.320 -0.001 0.000 0.217 137 A C 1.530 179.175 177.584 0.102 0.000 1.153 137 A CA 0.851 52.918 52.037 0.050 0.000 0.692 137 A CB -0.848 18.170 19.000 0.029 0.000 0.799 137 A HN 0.705 nan 8.150 nan 0.000 0.458 138 G N -1.194 107.685 108.800 0.132 0.000 2.491 138 G HA2 0.312 4.272 3.960 -0.001 0.000 0.242 138 G HA3 0.312 4.272 3.960 -0.001 0.000 0.242 138 G C 0.772 175.822 174.900 0.249 0.000 1.266 138 G CA -0.040 45.169 45.100 0.182 0.000 0.844 138 G HN 0.158 nan 8.290 nan 0.000 0.571 139 K N 0.786 121.309 120.400 0.205 0.000 2.147 139 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 139 K C 2.109 178.870 176.600 0.268 0.000 1.049 139 K CA 1.745 58.153 56.287 0.201 0.000 0.936 139 K CB -0.360 32.225 32.500 0.142 0.000 0.722 139 K HN 0.718 nan 8.250 nan 0.000 0.446 140 D N -0.731 119.862 120.400 0.321 0.000 2.117 140 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 140 D C 1.806 178.402 176.300 0.492 0.000 0.982 140 D CA 1.131 55.378 54.000 0.413 0.000 0.828 140 D CB -0.228 40.849 40.800 0.462 0.000 0.967 140 D HN 0.300 nan 8.370 nan 0.000 0.464 141 F N 2.008 122.149 119.950 0.319 0.000 2.102 141 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 141 F C 2.579 178.622 175.800 0.405 0.000 1.105 141 F CA 1.382 59.418 58.000 0.060 0.000 1.239 141 F CB -0.039 38.960 39.000 -0.002 0.000 0.991 141 F HN -0.157 nan 8.300 nan 0.000 0.474 142 Q N -0.007 120.163 119.800 0.616 0.000 2.135 142 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 142 Q C 1.893 178.195 176.000 0.504 0.000 0.981 142 Q CA 1.467 57.626 55.803 0.592 0.000 0.856 142 Q CB -0.207 28.734 28.738 0.338 0.000 0.902 142 Q HN 0.469 nan 8.270 nan 0.000 0.425 143 L N -0.045 121.373 121.223 0.325 0.000 2.628 143 L HA 0.120 4.460 4.340 -0.001 0.000 0.229 143 L C 0.322 177.248 176.870 0.093 0.000 1.137 143 L CA -0.483 54.472 54.840 0.191 0.000 0.909 143 L CB -0.137 42.010 42.059 0.145 0.000 1.137 143 L HN 0.197 nan 8.230 nan 0.000 0.470 144 Y N 1.383 121.617 120.300 -0.109 0.000 2.526 144 Y HA -0.003 4.547 4.550 -0.000 0.000 0.330 144 Y C 1.089 176.651 175.900 -0.565 0.000 1.156 144 Y CA 0.395 58.287 58.100 -0.346 0.000 1.419 144 Y CB 0.458 38.545 38.460 -0.622 0.000 1.250 144 Y HN 0.024 nan 8.280 nan 0.000 0.540 145 R N 3.436 123.352 120.500 -0.975 0.000 2.531 145 R HA 0.409 4.748 4.340 -0.001 0.000 0.316 145 R C -0.282 175.442 176.300 -0.960 0.000 0.955 145 R CA 0.198 55.801 56.100 -0.829 0.000 1.120 145 R CB 1.209 31.275 30.300 -0.389 0.000 1.361 145 R HN 0.903 nan 8.270 nan 0.000 0.534 146 G N -0.682 107.260 108.800 -1.429 0.000 2.350 146 G HA2 0.379 4.338 3.960 -0.001 0.000 0.304 146 G HA3 0.379 4.338 3.960 -0.001 0.000 0.304 146 G C -0.561 174.154 174.900 -0.308 0.000 1.421 146 G CA -0.291 44.352 45.100 -0.762 0.000 0.934 146 G HN 0.436 nan 8.290 nan 0.000 0.632 147 G N -1.250 107.535 108.800 -0.025 0.000 2.712 147 G HA2 0.225 4.185 3.960 -0.001 0.000 0.683 147 G HA3 0.225 4.185 3.960 -0.001 0.000 0.683 147 G C -0.196 174.850 174.900 0.244 0.000 1.320 147 G CA -0.316 44.838 45.100 0.091 0.000 0.847 147 G HN 1.411 nan 8.290 nan 0.000 0.553 148 I N 0.647 121.311 120.570 0.157 0.000 2.396 148 I HA 0.303 4.473 4.170 -0.001 0.000 0.289 148 I C 0.438 176.683 176.117 0.214 0.000 1.056 148 I CA -0.191 61.213 61.300 0.174 0.000 1.365 148 I CB 0.771 38.853 38.000 0.136 0.000 1.407 148 I HN 0.434 nan 8.210 nan 0.000 0.509 149 F N 7.299 127.283 119.950 0.056 0.000 2.420 149 F HA 0.251 4.777 4.527 -0.000 0.000 0.352 149 F C 0.514 176.346 175.800 0.054 0.000 1.108 149 F CA 0.023 58.030 58.000 0.013 0.000 1.162 149 F CB 1.057 39.922 39.000 -0.226 0.000 1.118 149 F HN 0.176 nan 8.300 nan 0.000 0.510 150 V N 5.688 125.280 119.914 -0.537 0.000 3.477 150 V HA 0.402 4.521 4.120 -0.001 0.000 0.297 150 V C 0.751 176.543 176.094 -0.504 0.000 1.433 150 V CA 0.806 62.904 62.300 -0.336 0.000 1.052 150 V CB -0.252 31.469 31.823 -0.171 0.000 0.895 150 V HN 1.248 nan 8.190 nan 0.000 0.438 151 G N 1.597 109.670 108.800 -1.212 0.000 2.548 151 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.208 151 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.208 151 G C -2.760 171.887 174.900 -0.422 0.000 1.308 151 G CA -0.504 44.206 45.100 -0.650 0.000 0.924 151 G HN 0.218 nan 8.290 nan 0.000 0.540 152 P HA 0.556 nan 4.420 nan 0.000 0.271 152 P C 0.202 177.576 177.300 0.124 0.000 1.218 152 P CA 0.517 63.618 63.100 0.001 0.000 0.780 152 P CB 0.725 32.446 31.700 0.034 0.000 0.901 153 c N -0.829 117.840 118.600 0.115 0.000 3.289 153 c HA 0.760 5.330 4.570 -0.001 0.000 0.354 153 c C 0.496 174.632 174.090 0.077 0.000 1.201 153 c CA -0.380 56.038 56.329 0.150 0.000 1.199 153 c CB 1.261 43.929 42.510 0.264 0.000 1.511 153 c HN 0.703 nan 8.230 nan 0.000 0.506 154 G N 0.766 109.594 108.800 0.047 0.000 2.714 154 G HA2 0.575 4.535 3.960 -0.001 0.000 0.197 154 G HA3 0.575 4.535 3.960 -0.001 0.000 0.197 154 G C -0.029 174.858 174.900 -0.022 0.000 1.449 154 G CA -0.263 44.837 45.100 -0.001 0.000 1.065 154 G HN 0.973 nan 8.290 nan 0.000 0.575 155 N N -0.983 117.673 118.700 -0.073 0.000 2.377 155 N HA 0.181 4.921 4.740 -0.001 0.000 0.259 155 N C -0.859 174.614 175.510 -0.063 0.000 1.332 155 N CA -0.186 52.808 53.050 -0.094 0.000 0.877 155 N CB 1.068 39.402 38.487 -0.255 0.000 1.299 155 N HN 0.199 nan 8.380 nan 0.000 0.501 156 K N 1.676 122.055 120.400 -0.036 0.000 2.333 156 K HA 0.166 4.486 4.320 -0.001 0.000 0.241 156 K C 0.152 176.753 176.600 0.001 0.000 1.193 156 K CA -0.541 55.738 56.287 -0.014 0.000 1.142 156 K CB 0.382 32.877 32.500 -0.010 0.000 1.731 156 K HN 0.061 nan 8.250 nan 0.000 0.344 157 V N -0.215 119.709 119.914 0.016 0.000 2.617 157 V HA 0.027 4.147 4.120 -0.001 0.000 0.304 157 V C 0.174 176.291 176.094 0.039 0.000 1.040 157 V CA 0.256 62.571 62.300 0.024 0.000 1.149 157 V CB 0.589 32.443 31.823 0.053 0.000 0.914 157 V HN 0.801 nan 8.190 nan 0.000 0.487 158 D N 0.931 121.354 120.400 0.037 0.000 2.523 158 D HA 0.185 4.824 4.640 -0.001 0.000 0.269 158 D C -0.063 176.312 176.300 0.125 0.000 1.374 158 D CA 0.154 54.193 54.000 0.065 0.000 0.820 158 D CB -0.440 40.388 40.800 0.047 0.000 1.211 158 D HN 0.818 nan 8.370 nan 0.000 0.502 159 H N 0.473 119.517 119.070 -0.044 0.000 2.865 159 H HA 0.766 5.322 4.556 -0.001 0.000 0.362 159 H C -1.518 173.782 175.328 -0.046 0.000 1.114 159 H CA -0.581 55.432 56.048 -0.059 0.000 1.208 159 H CB 1.954 31.605 29.762 -0.185 0.000 1.727 159 H HN 0.137 nan 8.280 nan 0.000 0.534 160 A N 4.138 126.692 122.820 -0.444 0.000 2.304 160 A HA 0.718 5.038 4.320 -0.001 0.000 0.323 160 A C -0.656 176.677 177.584 -0.419 0.000 1.195 160 A CA 0.065 51.952 52.037 -0.251 0.000 0.826 160 A CB 0.302 19.273 19.000 -0.049 0.000 1.184 160 A HN 0.766 nan 8.150 nan 0.000 0.496 161 V N -1.758 118.033 119.914 -0.205 0.000 3.103 161 V HA 1.002 5.121 4.120 -0.001 0.000 0.311 161 V C -0.143 175.947 176.094 -0.006 0.000 1.322 161 V CA -0.570 61.644 62.300 -0.144 0.000 1.063 161 V CB 1.252 33.010 31.823 -0.110 0.000 1.090 161 V HN 1.845 nan 8.190 nan 0.000 0.462 162 A N 0.219 123.057 122.820 0.031 0.000 2.356 162 A HA 0.969 5.289 4.320 -0.001 0.000 0.310 162 A C -0.114 177.558 177.584 0.148 0.000 1.075 162 A CA -0.249 51.843 52.037 0.092 0.000 0.746 162 A CB 1.305 20.353 19.000 0.080 0.000 1.221 162 A HN 2.286 nan 8.150 nan 0.000 0.443 163 A N 1.700 124.628 122.820 0.180 0.000 2.276 163 A HA 0.532 4.852 4.320 -0.001 0.000 0.300 163 A C 0.648 178.396 177.584 0.275 0.000 1.235 163 A CA 0.166 52.343 52.037 0.233 0.000 0.867 163 A CB 0.049 19.187 19.000 0.230 0.000 1.137 163 A HN 1.958 nan 8.150 nan 0.000 0.527 164 V N 0.500 120.614 119.914 0.335 0.000 3.276 164 V HA 0.679 4.799 4.120 -0.001 0.000 0.319 164 V C 0.493 176.853 176.094 0.443 0.000 1.427 164 V CA 0.484 63.035 62.300 0.419 0.000 1.102 164 V CB -0.599 31.463 31.823 0.397 0.000 1.020 164 V HN 1.587 nan 8.190 nan 0.000 0.456 165 G N 0.033 109.039 108.800 0.343 0.000 2.320 165 G HA2 0.560 4.520 3.960 -0.001 0.000 0.296 165 G HA3 0.560 4.520 3.960 -0.001 0.000 0.296 165 G C -1.620 173.418 174.900 0.231 0.000 1.306 165 G CA -0.049 45.148 45.100 0.162 0.000 0.836 165 G HN 1.171 nan 8.290 nan 0.000 0.517 166 Y N -2.511 117.785 120.300 -0.006 0.000 2.713 166 Y HA 0.858 5.408 4.550 -0.000 0.000 0.335 166 Y C 0.086 175.713 175.900 -0.455 0.000 1.222 166 Y CA -0.694 57.262 58.100 -0.241 0.000 1.061 166 Y CB 0.997 39.343 38.460 -0.190 0.000 1.314 166 Y HN 1.598 nan 8.280 nan 0.000 0.453 167 G N -0.420 107.904 108.800 -0.794 0.000 2.827 167 G HA2 0.539 4.499 3.960 -0.001 0.000 0.296 167 G HA3 0.539 4.499 3.960 -0.001 0.000 0.296 167 G C -2.824 171.711 174.900 -0.607 0.000 1.362 167 G CA -1.754 42.797 45.100 -0.914 0.000 0.809 167 G HN 0.361 nan 8.290 nan 0.000 0.522 168 P HA -0.068 nan 4.420 nan 0.000 0.216 168 P C 0.945 178.169 177.300 -0.126 0.000 1.153 168 P CA 1.629 64.580 63.100 -0.248 0.000 0.858 168 P CB 0.202 31.794 31.700 -0.180 0.000 0.789 169 N N -2.925 115.741 118.700 -0.056 0.000 2.197 169 N HA 0.050 4.790 4.740 -0.001 0.000 0.228 169 N C -0.178 175.430 175.510 0.163 0.000 1.212 169 N CA -0.330 52.767 53.050 0.078 0.000 0.883 169 N CB -0.009 38.578 38.487 0.166 0.000 1.107 169 N HN 0.284 nan 8.380 nan 0.000 0.519 170 Y N -1.623 118.741 120.300 0.107 0.000 2.655 170 Y HA 0.735 5.284 4.550 -0.000 0.000 0.336 170 Y C -1.447 174.563 175.900 0.183 0.000 1.154 170 Y CA -1.472 56.713 58.100 0.143 0.000 1.055 170 Y CB 1.054 39.599 38.460 0.141 0.000 1.295 170 Y HN -0.227 nan 8.280 nan 0.000 0.465 171 I N 2.733 123.503 120.570 0.332 0.000 2.433 171 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 171 I C -1.296 175.093 176.117 0.452 0.000 1.001 171 I CA -1.039 60.450 61.300 0.314 0.000 1.119 171 I CB 2.029 40.196 38.000 0.278 0.000 1.289 171 I HN 0.623 nan 8.210 nan 0.000 0.438 172 L N 8.088 129.580 121.223 0.449 0.000 2.265 172 L HA 0.506 4.845 4.340 -0.001 0.000 0.288 172 L C -0.892 176.202 176.870 0.374 0.000 1.058 172 L CA 0.085 55.182 54.840 0.429 0.000 0.809 172 L CB 0.399 42.694 42.059 0.394 0.000 1.179 172 L HN 0.309 nan 8.230 nan 0.000 0.429 173 I N 5.063 125.853 120.570 0.366 0.000 2.404 173 I HA 0.350 4.520 4.170 -0.001 0.000 0.293 173 I C -0.014 176.285 176.117 0.302 0.000 0.992 173 I CA -0.563 60.918 61.300 0.302 0.000 1.149 173 I CB 1.534 39.676 38.000 0.236 0.000 1.315 173 I HN 0.640 nan 8.210 nan 0.000 0.446 174 K N 4.981 125.478 120.400 0.160 0.000 2.253 174 K HA 0.246 4.566 4.320 -0.001 0.000 0.277 174 K C -0.253 176.263 176.600 -0.139 0.000 1.053 174 K CA -0.391 55.806 56.287 -0.151 0.000 0.892 174 K CB 0.769 33.229 32.500 -0.067 0.000 1.102 174 K HN 0.493 nan 8.250 nan 0.000 0.469 175 N N 0.668 119.248 118.700 -0.201 0.000 2.447 175 N HA 0.186 4.926 4.740 -0.001 0.000 0.271 175 N C -0.631 174.711 175.510 -0.280 0.000 1.226 175 N CA -0.425 52.455 53.050 -0.284 0.000 0.980 175 N CB 1.293 39.496 38.487 -0.473 0.000 1.206 175 N HN 0.508 nan 8.380 nan 0.000 0.558 176 S N -0.293 115.188 115.700 -0.364 0.000 2.592 176 S HA 0.276 4.746 4.470 -0.001 0.000 0.243 176 S C -0.618 173.929 174.600 -0.089 0.000 1.160 176 S CA -0.666 57.340 58.200 -0.323 0.000 1.145 176 S CB -0.519 62.353 63.200 -0.546 0.000 0.909 176 S HN 0.518 nan 8.310 nan 0.000 0.487 177 W N 2.351 123.489 121.300 -0.271 0.000 2.764 177 W HA 0.611 5.271 4.660 -0.001 0.000 0.427 177 W C 1.141 177.603 176.519 -0.094 0.000 0.896 177 W CA -0.685 56.518 57.345 -0.236 0.000 2.307 177 W CB -0.328 28.895 29.460 -0.394 0.000 1.192 177 W HN 0.740 nan 8.180 nan 0.000 0.731 178 G N 0.804 109.667 108.800 0.105 0.000 2.804 178 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.230 178 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.230 178 G C 1.016 176.007 174.900 0.153 0.000 1.386 178 G CA 0.347 45.504 45.100 0.094 0.000 0.875 178 G HN 0.215 nan 8.290 nan 0.000 0.557 179 T N -2.359 112.268 114.554 0.122 0.000 2.951 179 T HA 0.190 4.540 4.350 -0.001 0.000 0.268 179 T C 2.405 177.189 174.700 0.139 0.000 1.073 179 T CA 1.714 63.889 62.100 0.125 0.000 1.134 179 T CB -0.177 68.746 68.868 0.092 0.000 0.884 179 T HN 1.863 nan 8.240 nan 0.000 0.479 180 G N -0.183 108.705 108.800 0.147 0.000 2.776 180 G HA2 0.199 4.159 3.960 -0.001 0.000 0.209 180 G HA3 0.199 4.159 3.960 -0.001 0.000 0.209 180 G C -0.170 174.851 174.900 0.200 0.000 1.145 180 G CA -0.532 44.647 45.100 0.131 0.000 0.791 180 G HN 0.641 nan 8.290 nan 0.000 0.530 181 W N -0.102 121.237 121.300 0.066 0.000 2.785 181 W HA 0.514 5.174 4.660 -0.001 0.000 0.333 181 W C 0.744 177.305 176.519 0.071 0.000 1.062 181 W CA 0.259 57.660 57.345 0.093 0.000 1.233 181 W CB 1.393 30.990 29.460 0.227 0.000 1.413 181 W HN 0.536 nan 8.180 nan 0.000 0.489 182 G N 3.272 111.541 108.800 -0.883 0.000 2.552 182 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.265 182 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.265 182 G C -0.392 174.276 174.900 -0.386 0.000 1.234 182 G CA 0.092 44.666 45.100 -0.878 0.000 0.944 182 G HN 0.681 nan 8.290 nan 0.000 0.568 183 E N 1.894 122.016 120.200 -0.131 0.000 2.069 183 E HA 0.396 4.746 4.350 -0.001 0.000 0.254 183 E C 0.272 176.956 176.600 0.140 0.000 1.088 183 E CA 0.103 56.491 56.400 -0.021 0.000 1.017 183 E CB -0.319 29.399 29.700 0.029 0.000 1.226 183 E HN 0.520 nan 8.360 nan 0.000 0.458 184 N N 1.515 120.276 118.700 0.103 0.000 2.754 184 N HA -0.233 4.507 4.740 -0.001 0.000 0.248 184 N C 0.635 176.290 175.510 0.241 0.000 1.093 184 N CA 0.955 54.106 53.050 0.168 0.000 0.699 184 N CB -0.954 37.633 38.487 0.167 0.000 1.016 184 N HN 0.790 nan 8.380 nan 0.000 0.552 185 G N -3.283 105.657 108.800 0.233 0.000 2.176 185 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.232 185 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.232 185 G C -0.165 174.799 174.900 0.106 0.000 0.986 185 G CA 0.194 45.419 45.100 0.207 0.000 0.643 185 G HN 0.428 nan 8.290 nan 0.000 0.522 186 Y N -0.412 120.033 120.300 0.242 0.000 2.534 186 Y HA 0.798 5.347 4.550 -0.001 0.000 0.329 186 Y C 0.483 176.507 175.900 0.207 0.000 1.154 186 Y CA -0.764 57.465 58.100 0.215 0.000 1.192 186 Y CB 1.754 40.294 38.460 0.134 0.000 1.275 186 Y HN 0.281 nan 8.280 nan 0.000 0.491 187 I N 1.379 122.152 120.570 0.339 0.000 2.686 187 I HA 0.523 4.693 4.170 -0.001 0.000 0.295 187 I C -1.318 174.887 176.117 0.146 0.000 1.114 187 I CA -0.955 60.396 61.300 0.086 0.000 1.038 187 I CB 1.558 39.387 38.000 -0.285 0.000 1.238 187 I HN 0.599 nan 8.210 nan 0.000 0.420 188 R N 7.632 128.193 120.500 0.102 0.000 2.229 188 R HA 0.580 4.920 4.340 -0.001 0.000 0.332 188 R C -1.028 175.390 176.300 0.197 0.000 0.989 188 R CA -0.523 55.666 56.100 0.150 0.000 0.842 188 R CB 1.228 31.476 30.300 -0.087 0.000 1.119 188 R HN 0.545 nan 8.270 nan 0.000 0.456 189 I N 2.805 123.544 120.570 0.282 0.000 2.359 189 I HA 0.186 4.356 4.170 -0.001 0.000 0.294 189 I C 0.360 176.650 176.117 0.289 0.000 0.987 189 I CA -1.002 60.473 61.300 0.292 0.000 1.225 189 I CB 1.607 39.779 38.000 0.287 0.000 1.366 189 I HN 0.325 nan 8.210 nan 0.000 0.466 190 K N 6.586 127.127 120.400 0.236 0.000 2.527 190 K HA 0.049 4.369 4.320 -0.001 0.000 0.278 190 K C -0.097 176.608 176.600 0.176 0.000 0.981 190 K CA 0.401 56.800 56.287 0.187 0.000 1.009 190 K CB 0.543 33.111 32.500 0.112 0.000 0.895 190 K HN 0.678 nan 8.250 nan 0.000 0.493 191 R N 1.636 122.233 120.500 0.160 0.000 2.950 191 R HA 0.637 4.977 4.340 -0.001 0.000 0.253 191 R C -0.049 176.317 176.300 0.109 0.000 1.168 191 R CA -0.624 55.573 56.100 0.161 0.000 1.014 191 R CB 0.638 31.022 30.300 0.141 0.000 1.228 191 R HN 0.637 nan 8.270 nan 0.000 0.487 192 G N 0.011 108.875 108.800 0.108 0.000 2.246 192 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.273 192 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.273 192 G C 0.428 175.362 174.900 0.057 0.000 1.055 192 G CA 0.681 45.816 45.100 0.059 0.000 0.851 192 G HN 0.918 nan 8.290 nan 0.000 0.500 193 T N -3.519 111.079 114.554 0.074 0.000 3.054 193 T HA 0.474 4.824 4.350 -0.001 0.000 0.255 193 T C 2.233 176.962 174.700 0.050 0.000 1.035 193 T CA 1.380 63.513 62.100 0.056 0.000 0.941 193 T CB 0.653 69.554 68.868 0.056 0.000 1.026 193 T HN 2.122 nan 8.240 nan 0.000 0.533 194 G N 1.821 110.656 108.800 0.058 0.000 2.205 194 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.261 194 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.261 194 G C 0.053 174.977 174.900 0.039 0.000 0.980 194 G CA -0.015 45.108 45.100 0.039 0.000 0.632 194 G HN 0.767 nan 8.290 nan 0.000 0.533 195 N N 0.909 119.645 118.700 0.060 0.000 2.452 195 N HA 0.431 5.170 4.740 -0.001 0.000 0.266 195 N C 1.390 176.936 175.510 0.061 0.000 1.175 195 N CA 0.807 53.884 53.050 0.045 0.000 0.945 195 N CB 1.035 39.566 38.487 0.073 0.000 1.063 195 N HN 0.064 nan 8.380 nan 0.000 0.472 196 S N 3.012 118.662 115.700 -0.083 0.000 2.402 196 S HA -0.083 4.387 4.470 -0.001 0.000 0.229 196 S C 0.977 175.611 174.600 0.057 0.000 1.021 196 S CA 0.832 58.982 58.200 -0.083 0.000 0.974 196 S CB -0.236 62.732 63.200 -0.387 0.000 0.800 196 S HN 0.661 nan 8.310 nan 0.000 0.484 197 Y N 1.312 121.730 120.300 0.197 0.000 2.293 197 Y HA 0.232 4.782 4.550 -0.001 0.000 0.291 197 Y C 1.674 177.522 175.900 -0.087 0.000 1.137 197 Y CA 0.248 58.473 58.100 0.207 0.000 1.202 197 Y CB -0.819 37.692 38.460 0.084 0.000 0.990 197 Y HN 0.333 nan 8.280 nan 0.000 0.537 198 G N -0.111 108.576 108.800 -0.187 0.000 2.712 198 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.686 198 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.686 198 G C -0.654 174.085 174.900 -0.268 0.000 1.321 198 G CA -0.733 43.856 45.100 -0.851 0.000 0.813 198 G HN 0.652 nan 8.290 nan 0.000 0.599 199 V N 0.712 120.515 119.914 -0.185 0.000 2.585 199 V HA 0.394 4.514 4.120 -0.001 0.000 0.296 199 V C 1.720 177.834 176.094 0.034 0.000 1.035 199 V CA 0.855 63.154 62.300 -0.002 0.000 1.084 199 V CB -0.283 31.579 31.823 0.065 0.000 0.953 199 V HN 2.531 nan 8.190 nan 0.000 0.483 200 c N 3.540 122.188 118.600 0.079 0.000 4.356 200 c HA -0.111 4.459 4.570 -0.001 0.000 0.296 200 c C 1.652 175.749 174.090 0.011 0.000 1.424 200 c CA 0.612 56.981 56.329 0.068 0.000 2.000 200 c CB -2.915 39.653 42.510 0.095 0.000 1.262 200 c HN 2.777 nan 8.230 nan 0.000 0.789 201 G N -0.508 108.302 108.800 0.017 0.000 2.249 201 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.273 201 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.273 201 G C 0.463 175.371 174.900 0.012 0.000 1.036 201 G CA 0.490 45.625 45.100 0.058 0.000 0.824 201 G HN 1.350 nan 8.290 nan 0.000 0.504 202 L N -0.857 120.296 121.223 -0.117 0.000 2.265 202 L HA 0.129 4.468 4.340 -0.001 0.000 0.215 202 L C 1.928 178.840 176.870 0.069 0.000 1.117 202 L CA 1.609 56.406 54.840 -0.072 0.000 0.782 202 L CB -0.348 41.619 42.059 -0.154 0.000 0.914 202 L HN 0.540 nan 8.230 nan 0.000 0.441 203 Y N -1.901 118.455 120.300 0.093 0.000 2.683 203 Y HA 0.147 4.696 4.550 -0.001 0.000 0.297 203 Y C 1.836 177.605 175.900 -0.217 0.000 1.147 203 Y CA -0.301 57.791 58.100 -0.014 0.000 1.274 203 Y CB -0.381 38.096 38.460 0.028 0.000 1.143 203 Y HN 0.018 nan 8.280 nan 0.000 0.527 204 T N -0.766 113.770 114.554 -0.032 0.000 2.770 204 T HA -0.087 4.263 4.350 -0.001 0.000 0.258 204 T C 0.658 175.236 174.700 -0.204 0.000 1.039 204 T CA 1.065 63.069 62.100 -0.160 0.000 1.143 204 T CB -0.004 68.913 68.868 0.081 0.000 0.866 204 T HN 0.127 nan 8.240 nan 0.000 0.428 205 S N 0.829 116.496 115.700 -0.054 0.000 2.680 205 S HA 0.530 5.000 4.470 -0.001 0.000 0.262 205 S C -1.463 173.137 174.600 0.000 0.000 1.138 205 S CA -0.641 57.533 58.200 -0.043 0.000 1.072 205 S CB 0.859 64.139 63.200 0.135 0.000 1.097 205 S HN 0.173 nan 8.310 nan 0.000 0.468 206 S N 3.893 119.469 115.700 -0.208 0.000 2.557 206 S HA 0.810 5.279 4.470 -0.001 0.000 0.291 206 S C -1.347 173.077 174.600 -0.292 0.000 1.116 206 S CA -0.467 57.691 58.200 -0.070 0.000 0.992 206 S CB 0.867 64.067 63.200 0.000 0.000 1.028 206 S HN 0.591 nan 8.310 nan 0.000 0.484 207 F N 1.539 121.568 119.950 0.132 0.000 2.640 207 F HA 0.775 5.302 4.527 -0.000 0.000 0.324 207 F C -0.783 175.109 175.800 0.153 0.000 1.077 207 F CA -0.846 57.181 58.000 0.046 0.000 0.965 207 F CB 1.718 40.748 39.000 0.051 0.000 1.351 207 F HN 0.691 nan 8.300 nan 0.000 0.487 208 Y N -0.785 119.667 120.300 0.252 0.000 2.565 208 Y HA 0.615 5.165 4.550 -0.001 0.000 0.330 208 Y C -3.413 172.545 175.900 0.097 0.000 1.150 208 Y CA -3.008 55.168 58.100 0.126 0.000 1.055 208 Y CB 0.638 39.136 38.460 0.063 0.000 1.337 208 Y HN 0.219 nan 8.280 nan 0.000 0.457 209 P HA 0.253 nan 4.420 nan 0.000 0.274 209 P C -0.841 176.555 177.300 0.160 0.000 1.237 209 P CA -0.214 62.928 63.100 0.069 0.000 0.793 209 P CB 2.131 33.849 31.700 0.031 0.000 0.977 210 V N 2.562 122.521 119.914 0.074 0.000 2.495 210 V HA 0.497 4.616 4.120 -0.001 0.000 0.298 210 V C 0.102 176.210 176.094 0.024 0.000 1.031 210 V CA -0.355 61.995 62.300 0.083 0.000 0.871 210 V CB 1.357 33.211 31.823 0.051 0.000 0.988 210 V HN 0.525 nan 8.190 nan 0.000 0.432 211 K N 4.070 124.484 120.400 0.024 0.000 2.565 211 K HA 0.488 4.808 4.320 -0.001 0.000 0.249 211 K C -0.445 176.159 176.600 0.005 0.000 0.958 211 K CA -0.375 55.910 56.287 -0.003 0.000 0.806 211 K CB 1.094 33.586 32.500 -0.014 0.000 1.194 211 K HN 0.594 nan 8.250 nan 0.000 0.434 212 N N 0.000 118.701 118.700 0.001 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.053 53.050 0.005 0.000 0.885 212 N CB 0.000 38.487 38.487 0.000 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667