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 1a2l_1_B DATA FIRST_RESID 3 DATA SEQUENCE YEDGKQYTTL EKPVAGAPQV LEFFSFFCPH CYQFEEVLHI SDNVKKKLPE DATA SEQUENCE GVKMTKYHVN FMGGDLGKDL TQAWAVAMAL GVEDKVTVPL FEGVQKTQTI DATA SEQUENCE RSASDIRDVF INAGIKGEEY DAAWNSFVVK SLVAQQEKAA ADVQLRGVPA DATA SEQUENCE MFVNGKYQLN PQGMDTSNMD VFVQQYADTV KYLSEK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.919 175.900 0.032 0.000 1.272 3 Y CA 0.000 57.999 58.100 -0.169 0.000 1.940 3 Y CB 0.000 38.082 38.460 -0.629 0.000 1.050 4 E N 1.321 121.645 120.200 0.207 0.000 2.277 4 E HA 0.377 4.727 4.350 -0.000 0.000 0.266 4 E C -1.226 175.220 176.600 -0.257 0.000 0.901 4 E CA -0.968 55.466 56.400 0.056 0.000 0.782 4 E CB 1.765 31.465 29.700 0.000 0.000 1.228 4 E HN 0.438 nan 8.360 nan 0.000 0.424 5 D N 1.250 121.444 120.400 -0.343 0.000 2.450 5 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 5 D C 0.778 176.873 176.300 -0.341 0.000 1.162 5 D CA 1.995 55.653 54.000 -0.571 0.000 0.879 5 D CB 0.563 41.225 40.800 -0.231 0.000 1.163 5 D HN 0.710 nan 8.370 nan 0.000 0.472 6 G N 2.085 110.665 108.800 -0.366 0.000 2.234 6 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.235 6 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.235 6 G C 1.109 175.931 174.900 -0.130 0.000 0.997 6 G CA 1.088 46.080 45.100 -0.179 0.000 0.623 6 G HN 0.857 nan 8.290 nan 0.000 0.514 7 K N -0.720 119.588 120.400 -0.153 0.000 2.139 7 K HA 0.456 4.776 4.320 -0.000 0.000 0.217 7 K C 2.128 178.720 176.600 -0.013 0.000 1.025 7 K CA 1.873 58.129 56.287 -0.052 0.000 0.947 7 K CB -0.740 31.751 32.500 -0.015 0.000 0.897 7 K HN 0.355 nan 8.250 nan 0.000 0.457 8 Q N -0.953 118.867 119.800 0.035 0.000 2.402 8 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 8 Q C -0.143 175.908 176.000 0.085 0.000 0.919 8 Q CA 0.538 56.383 55.803 0.070 0.000 0.923 8 Q CB 0.323 29.118 28.738 0.095 0.000 1.048 8 Q HN 0.797 nan 8.270 nan 0.000 0.515 9 Y N -3.629 116.619 120.300 -0.087 0.000 2.725 9 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 9 Y C -1.028 174.866 175.900 -0.010 0.000 1.242 9 Y CA -1.565 56.487 58.100 -0.080 0.000 1.059 9 Y CB 0.637 39.025 38.460 -0.119 0.000 1.306 9 Y HN -0.168 nan 8.280 nan 0.000 0.454 10 T N -1.333 113.235 114.554 0.023 0.000 2.933 10 T HA 0.610 4.960 4.350 -0.000 0.000 0.305 10 T C -1.083 173.753 174.700 0.226 0.000 1.092 10 T CA -0.832 61.262 62.100 -0.009 0.000 1.008 10 T CB 1.416 70.286 68.868 0.003 0.000 1.102 10 T HN 0.777 nan 8.240 nan 0.000 0.469 11 T N 3.424 118.105 114.554 0.211 0.000 2.806 11 T HA 0.491 4.841 4.350 -0.000 0.000 0.290 11 T C 0.476 175.269 174.700 0.156 0.000 0.966 11 T CA -0.689 61.580 62.100 0.281 0.000 1.060 11 T CB 0.388 69.429 68.868 0.289 0.000 0.927 11 T HN 0.502 nan 8.240 nan 0.000 0.485 12 L N 2.469 123.773 121.223 0.135 0.000 2.439 12 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 12 L C 2.106 179.013 176.870 0.061 0.000 1.179 12 L CA -0.290 54.613 54.840 0.105 0.000 0.828 12 L CB 0.136 42.261 42.059 0.110 0.000 1.106 12 L HN 0.952 nan 8.230 nan 0.000 0.467 13 E N 1.899 122.128 120.200 0.050 0.000 2.150 13 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 13 E C 1.025 177.637 176.600 0.020 0.000 0.985 13 E CA 1.676 58.095 56.400 0.032 0.000 0.814 13 E CB -0.297 29.419 29.700 0.025 0.000 0.752 13 E HN 0.592 nan 8.360 nan 0.000 0.466 14 K N 1.569 121.978 120.400 0.015 0.000 2.626 14 K HA 0.570 4.890 4.320 -0.000 0.000 0.223 14 K C -2.916 173.681 176.600 -0.005 0.000 0.992 14 K CA -1.587 54.701 56.287 0.002 0.000 1.024 14 K CB 0.548 33.047 32.500 -0.001 0.000 1.225 14 K HN 0.146 nan 8.250 nan 0.000 0.498 15 P HA 0.128 nan 4.420 nan 0.000 0.263 15 P C -0.128 177.154 177.300 -0.030 0.000 1.195 15 P CA -0.383 62.696 63.100 -0.036 0.000 0.762 15 P CB 0.974 32.640 31.700 -0.057 0.000 0.799 16 V N 2.825 122.720 119.914 -0.030 0.000 2.732 16 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 16 V C 0.658 176.742 176.094 -0.018 0.000 1.060 16 V CA -0.376 61.911 62.300 -0.023 0.000 1.038 16 V CB 0.954 32.762 31.823 -0.025 0.000 1.003 16 V HN 0.654 nan 8.190 nan 0.000 0.481 17 A N 2.742 125.557 122.820 -0.009 0.000 2.325 17 A HA 0.723 5.043 4.320 -0.000 0.000 0.333 17 A C 1.199 178.786 177.584 0.006 0.000 1.155 17 A CA 0.133 52.167 52.037 -0.005 0.000 0.814 17 A CB 0.952 19.950 19.000 -0.005 0.000 1.206 17 A HN 1.978 nan 8.150 nan 0.000 0.482 18 G N -0.052 108.752 108.800 0.007 0.000 2.257 18 G HA2 0.072 4.032 3.960 -0.000 0.000 0.267 18 G HA3 0.072 4.032 3.960 -0.000 0.000 0.267 18 G C 0.812 175.727 174.900 0.026 0.000 0.984 18 G CA 0.710 45.819 45.100 0.016 0.000 0.626 18 G HN 2.261 nan 8.290 nan 0.000 0.540 19 A N 0.925 123.760 122.820 0.025 0.000 2.520 19 A HA 0.556 4.876 4.320 -0.000 0.000 0.235 19 A C -0.766 176.833 177.584 0.024 0.000 1.065 19 A CA 0.139 52.197 52.037 0.035 0.000 0.764 19 A CB -0.117 18.900 19.000 0.029 0.000 1.002 19 A HN 0.310 nan 8.150 nan 0.000 0.502 20 P HA 0.077 nan 4.420 nan 0.000 0.269 20 P C 0.617 177.916 177.300 -0.001 0.000 1.217 20 P CA -0.161 62.934 63.100 -0.007 0.000 0.783 20 P CB 0.410 32.072 31.700 -0.063 0.000 0.898 21 Q N -0.154 119.647 119.800 0.001 0.000 2.002 21 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 21 Q C -0.021 175.994 176.000 0.024 0.000 0.988 21 Q CA 1.193 57.003 55.803 0.012 0.000 0.843 21 Q CB -0.185 28.558 28.738 0.007 0.000 0.908 21 Q HN 0.219 nan 8.270 nan 0.000 0.420 22 V N 1.458 121.378 119.914 0.010 0.000 2.340 22 V HA 0.279 4.399 4.120 -0.000 0.000 0.277 22 V C -0.761 175.323 176.094 -0.018 0.000 1.017 22 V CA -0.320 61.996 62.300 0.027 0.000 0.820 22 V CB 1.320 33.163 31.823 0.033 0.000 1.028 22 V HN 0.204 nan 8.190 nan 0.000 0.436 23 L N 4.070 125.287 121.223 -0.010 0.000 2.275 23 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 23 L C 0.120 176.914 176.870 -0.127 0.000 1.046 23 L CA -0.043 54.687 54.840 -0.184 0.000 0.805 23 L CB 1.414 43.335 42.059 -0.230 0.000 1.193 23 L HN 0.706 nan 8.230 nan 0.000 0.426 24 E N 4.452 124.498 120.200 -0.257 0.000 2.199 24 E HA 0.349 4.699 4.350 -0.000 0.000 0.265 24 E C -1.747 174.752 176.600 -0.169 0.000 0.882 24 E CA -0.675 55.682 56.400 -0.071 0.000 0.759 24 E CB 1.311 31.054 29.700 0.072 0.000 1.148 24 E HN 0.348 nan 8.360 nan 0.000 0.412 25 F N 5.218 125.294 119.950 0.211 0.000 2.436 25 F HA 0.467 4.994 4.527 -0.000 0.000 0.340 25 F C -0.054 175.802 175.800 0.094 0.000 1.113 25 F CA -0.601 57.490 58.000 0.152 0.000 1.022 25 F CB 0.800 39.895 39.000 0.159 0.000 1.128 25 F HN 0.399 nan 8.300 nan 0.000 0.466 26 F N -0.124 119.784 119.950 -0.070 0.000 2.824 26 F HA 0.857 5.384 4.527 -0.000 0.000 0.330 26 F C -0.942 174.545 175.800 -0.521 0.000 1.175 26 F CA -1.498 56.353 58.000 -0.248 0.000 0.974 26 F CB 1.671 40.511 39.000 -0.267 0.000 1.430 26 F HN 0.280 nan 8.300 nan 0.000 0.507 27 S N -0.234 115.240 115.700 -0.377 0.000 2.562 27 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 27 S C -0.637 173.987 174.600 0.040 0.000 1.160 27 S CA -0.624 57.218 58.200 -0.598 0.000 0.933 27 S CB 0.455 63.453 63.200 -0.335 0.000 1.100 27 S HN 0.605 nan 8.310 nan 0.000 0.468 28 F N 2.585 122.701 119.950 0.277 0.000 2.641 28 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 28 F C 1.027 176.927 175.800 0.168 0.000 1.146 28 F CA 0.540 58.571 58.000 0.052 0.000 1.464 28 F CB -0.080 38.808 39.000 -0.187 0.000 1.101 28 F HN 0.585 nan 8.300 nan 0.000 0.585 29 F N -1.106 119.059 119.950 0.359 0.000 2.660 29 F HA 0.211 4.738 4.527 -0.000 0.000 0.302 29 F C 0.685 176.618 175.800 0.221 0.000 1.103 29 F CA -0.589 57.567 58.000 0.260 0.000 1.340 29 F CB 0.172 39.281 39.000 0.181 0.000 1.048 29 F HN -0.146 nan 8.300 nan 0.000 0.551 30 C N 1.104 120.643 119.300 0.397 0.000 2.340 30 C HA 0.433 4.893 4.460 -0.000 0.000 0.323 30 C C -1.380 173.780 174.990 0.283 0.000 1.260 30 C CA -2.206 56.998 59.018 0.309 0.000 1.464 30 C CB 0.979 28.868 27.740 0.248 0.000 2.156 30 C HN 0.115 nan 8.230 nan 0.000 0.476 31 P HA -0.087 nan 4.420 nan 0.000 0.216 31 P C 0.829 178.158 177.300 0.047 0.000 1.153 31 P CA 1.650 64.791 63.100 0.069 0.000 0.848 31 P CB 0.039 31.736 31.700 -0.005 0.000 0.787 32 H N -2.075 117.044 119.070 0.082 0.000 2.421 32 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 32 H C 1.858 177.230 175.328 0.073 0.000 1.087 32 H CA 1.255 57.345 56.048 0.071 0.000 1.330 32 H CB -1.031 28.762 29.762 0.052 0.000 1.388 32 H HN 0.152 nan 8.280 nan 0.000 0.526 33 C N -0.333 119.078 119.300 0.184 0.000 2.446 33 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 33 C C 2.441 177.391 174.990 -0.066 0.000 1.366 33 C CA 0.360 59.452 59.018 0.123 0.000 1.763 33 C CB -0.930 26.963 27.740 0.255 0.000 1.929 33 C HN 0.614 nan 8.230 nan 0.000 0.509 34 Y N 1.576 121.667 120.300 -0.348 0.000 2.133 34 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 34 Y C 2.676 178.284 175.900 -0.486 0.000 1.134 34 Y CA 1.906 59.511 58.100 -0.824 0.000 1.133 34 Y CB -0.634 37.528 38.460 -0.496 0.000 0.987 34 Y HN 0.293 nan 8.280 nan 0.000 0.502 35 Q N -0.804 118.981 119.800 -0.024 0.000 2.096 35 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 35 Q C 2.219 178.132 176.000 -0.145 0.000 0.982 35 Q CA 1.979 57.741 55.803 -0.068 0.000 0.850 35 Q CB -0.472 28.256 28.738 -0.016 0.000 0.901 35 Q HN 0.571 nan 8.270 nan 0.000 0.422 36 F N 1.181 121.002 119.950 -0.216 0.000 2.120 36 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 36 F C 2.142 177.769 175.800 -0.289 0.000 1.095 36 F CA 1.572 59.454 58.000 -0.196 0.000 1.249 36 F CB 0.197 39.121 39.000 -0.127 0.000 0.995 36 F HN 0.092 nan 8.300 nan 0.000 0.480 37 E N -0.303 119.761 120.200 -0.226 0.000 2.057 37 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 37 E C 2.154 178.438 176.600 -0.527 0.000 0.959 37 E CA 0.799 57.014 56.400 -0.308 0.000 0.828 37 E CB -0.638 28.929 29.700 -0.221 0.000 0.800 37 E HN 0.339 nan 8.360 nan 0.000 0.460 38 E N 0.897 120.651 120.200 -0.743 0.000 2.208 38 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 38 E C 2.175 178.251 176.600 -0.873 0.000 0.988 38 E CA 0.477 56.410 56.400 -0.777 0.000 0.828 38 E CB 0.058 29.131 29.700 -1.045 0.000 0.763 38 E HN 0.060 nan 8.360 nan 0.000 0.478 39 V N 0.167 119.642 119.914 -0.733 0.000 2.635 39 V HA -0.067 4.053 4.120 -0.000 0.000 0.233 39 V C 2.070 177.874 176.094 -0.482 0.000 1.097 39 V CA 0.462 62.478 62.300 -0.473 0.000 1.134 39 V CB -0.423 31.271 31.823 -0.214 0.000 0.841 39 V HN 0.077 nan 8.190 nan 0.000 0.496 40 L N -0.257 120.746 121.223 -0.368 0.000 2.291 40 L HA 0.097 4.437 4.340 -0.000 0.000 0.214 40 L C 1.071 177.806 176.870 -0.224 0.000 1.120 40 L CA 1.113 55.813 54.840 -0.234 0.000 0.799 40 L CB -1.072 40.882 42.059 -0.175 0.000 0.925 40 L HN 0.467 nan 8.230 nan 0.000 0.446 41 H N -1.656 117.272 119.070 -0.237 0.000 2.713 41 H HA -0.189 4.367 4.556 -0.000 0.000 0.311 41 H C 1.630 176.782 175.328 -0.294 0.000 1.175 41 H CA 0.569 56.480 56.048 -0.229 0.000 1.143 41 H CB -1.200 28.471 29.762 -0.153 0.000 1.434 41 H HN 0.181 nan 8.280 nan 0.000 0.418 42 I N 0.145 120.452 120.570 -0.438 0.000 2.068 42 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 42 I C 2.374 178.279 176.117 -0.353 0.000 1.046 42 I CA 1.731 62.666 61.300 -0.608 0.000 1.306 42 I CB -1.051 36.078 38.000 -1.452 0.000 1.023 42 I HN 0.248 nan 8.210 nan 0.000 0.399 43 S N 0.910 116.445 115.700 -0.275 0.000 2.393 43 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 43 S C 1.609 176.173 174.600 -0.060 0.000 1.061 43 S CA 2.046 60.189 58.200 -0.095 0.000 1.129 43 S CB -0.548 62.629 63.200 -0.038 0.000 1.011 43 S HN 0.470 nan 8.310 nan 0.000 0.436 44 D N 1.150 121.519 120.400 -0.052 0.000 2.104 44 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 44 D C 1.799 178.072 176.300 -0.046 0.000 0.994 44 D CA 0.927 54.903 54.000 -0.040 0.000 0.830 44 D CB -0.610 40.159 40.800 -0.052 0.000 0.959 44 D HN 0.410 nan 8.370 nan 0.000 0.452 45 N N 0.604 119.266 118.700 -0.063 0.000 2.188 45 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 45 N C 2.095 177.580 175.510 -0.042 0.000 1.018 45 N CA 0.574 53.590 53.050 -0.057 0.000 0.858 45 N CB 0.006 38.449 38.487 -0.075 0.000 0.989 45 N HN 0.082 nan 8.380 nan 0.000 0.426 46 V N 2.108 121.994 119.914 -0.046 0.000 2.427 46 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 46 V C 2.798 178.892 176.094 0.001 0.000 1.051 46 V CA 2.271 64.569 62.300 -0.005 0.000 1.048 46 V CB -0.713 31.126 31.823 0.026 0.000 0.666 46 V HN 0.450 nan 8.190 nan 0.000 0.456 47 K N 0.490 120.886 120.400 -0.006 0.000 2.155 47 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 47 K C 2.305 178.902 176.600 -0.005 0.000 1.052 47 K CA 1.748 58.035 56.287 -0.000 0.000 0.948 47 K CB -1.005 31.495 32.500 0.001 0.000 0.728 47 K HN 0.602 nan 8.250 nan 0.000 0.448 48 K N 1.609 122.001 120.400 -0.012 0.000 2.148 48 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 48 K C 2.180 178.775 176.600 -0.007 0.000 1.050 48 K CA 1.673 57.952 56.287 -0.012 0.000 0.942 48 K CB -0.312 32.176 32.500 -0.020 0.000 0.724 48 K HN 0.596 nan 8.250 nan 0.000 0.446 49 K N -0.226 120.172 120.400 -0.004 0.000 2.374 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.196 49 K C -0.143 176.459 176.600 0.003 0.000 1.023 49 K CA -0.327 55.961 56.287 0.001 0.000 1.103 49 K CB 0.026 32.529 32.500 0.004 0.000 0.848 49 K HN 0.255 nan 8.250 nan 0.000 0.528 50 L N 2.664 123.888 121.223 0.002 0.000 2.380 50 L HA 0.160 4.500 4.340 -0.000 0.000 0.273 50 L C -1.989 174.881 176.870 0.001 0.000 1.138 50 L CA -1.924 52.917 54.840 0.002 0.000 0.832 50 L CB 0.124 42.185 42.059 0.004 0.000 1.124 50 L HN -0.128 nan 8.230 nan 0.000 0.454 51 P HA 0.095 nan 4.420 nan 0.000 0.271 51 P C -0.354 176.946 177.300 -0.000 0.000 1.233 51 P CA -0.251 62.848 63.100 -0.001 0.000 0.789 51 P CB 0.382 32.079 31.700 -0.004 0.000 0.951 52 E N 0.536 120.736 120.200 0.000 0.000 2.415 52 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 52 E C 1.134 177.734 176.600 0.001 0.000 1.016 52 E CA 0.063 56.463 56.400 0.001 0.000 0.924 52 E CB -1.116 28.584 29.700 0.001 0.000 0.961 52 E HN 0.906 nan 8.360 nan 0.000 0.459 53 G N 0.808 109.609 108.800 0.002 0.000 2.130 53 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 53 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 53 G C 0.166 175.067 174.900 0.002 0.000 0.999 53 G CA 0.051 45.153 45.100 0.002 0.000 0.686 53 G HN 1.409 nan 8.290 nan 0.000 0.515 54 V N 0.292 120.207 119.914 0.002 0.000 2.325 54 V HA 0.779 4.899 4.120 -0.000 0.000 0.280 54 V C 0.578 176.675 176.094 0.005 0.000 1.016 54 V CA -0.107 62.194 62.300 0.003 0.000 0.818 54 V CB 0.888 32.711 31.823 -0.000 0.000 1.019 54 V HN 0.794 nan 8.190 nan 0.000 0.434 55 K N 4.185 124.589 120.400 0.006 0.000 2.098 55 K HA 0.880 5.200 4.320 -0.000 0.000 0.261 55 K C -0.473 176.130 176.600 0.003 0.000 0.987 55 K CA -0.550 55.741 56.287 0.007 0.000 0.916 55 K CB 1.651 34.157 32.500 0.009 0.000 1.039 55 K HN 0.744 nan 8.250 nan 0.000 0.455 56 M N 1.334 120.938 119.600 0.006 0.000 2.528 56 M HA 0.506 4.986 4.480 -0.000 0.000 0.321 56 M C -1.060 175.231 176.300 -0.015 0.000 1.153 56 M CA -0.389 54.910 55.300 -0.002 0.000 0.951 56 M CB 2.287 34.898 32.600 0.018 0.000 1.705 56 M HN 0.666 nan 8.290 nan 0.000 0.451 57 T N 3.761 118.267 114.554 -0.081 0.000 2.841 57 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 57 T C -1.060 173.531 174.700 -0.181 0.000 1.000 57 T CA -0.830 61.179 62.100 -0.152 0.000 0.977 57 T CB 1.481 70.136 68.868 -0.355 0.000 0.979 57 T HN 0.565 nan 8.240 nan 0.000 0.446 58 K N 2.634 123.068 120.400 0.055 0.000 2.449 58 K HA 0.429 4.749 4.320 -0.000 0.000 0.257 58 K C -1.256 175.686 176.600 0.569 0.000 0.989 58 K CA -0.732 55.714 56.287 0.265 0.000 0.916 58 K CB 1.006 33.764 32.500 0.430 0.000 1.136 58 K HN 0.453 nan 8.250 nan 0.000 0.439 59 Y N 0.945 121.355 120.300 0.183 0.000 2.419 59 Y HA 0.249 4.799 4.550 -0.000 0.000 0.328 59 Y C 0.642 176.420 175.900 -0.203 0.000 1.162 59 Y CA -1.063 57.124 58.100 0.145 0.000 1.174 59 Y CB 0.855 39.374 38.460 0.097 0.000 1.228 59 Y HN 0.446 nan 8.280 nan 0.000 0.473 60 H N 1.836 120.765 119.070 -0.234 0.000 2.479 60 H HA 0.584 5.140 4.556 -0.000 0.000 0.335 60 H C -1.090 174.067 175.328 -0.285 0.000 1.142 60 H CA -0.669 54.966 56.048 -0.690 0.000 1.234 60 H CB 1.866 31.225 29.762 -0.672 0.000 1.503 60 H HN 0.519 nan 8.280 nan 0.000 0.510 61 V N 2.450 121.938 119.914 -0.710 0.000 2.547 61 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 61 V C 0.762 176.567 176.094 -0.483 0.000 1.040 61 V CA -0.488 61.453 62.300 -0.598 0.000 0.913 61 V CB 1.389 32.605 31.823 -1.013 0.000 0.992 61 V HN 0.947 nan 8.190 nan 0.000 0.449 62 N N 2.294 120.796 118.700 -0.331 0.000 2.353 62 N HA 0.038 4.778 4.740 -0.000 0.000 0.185 62 N C 0.907 176.349 175.510 -0.114 0.000 1.098 62 N CA 0.256 53.231 53.050 -0.126 0.000 0.872 62 N CB -0.055 38.425 38.487 -0.011 0.000 0.970 62 N HN 0.774 nan 8.380 nan 0.000 0.467 63 F N 0.104 120.039 119.950 -0.025 0.000 2.695 63 F HA 0.490 5.017 4.527 -0.000 0.000 0.301 63 F C 0.008 175.776 175.800 -0.054 0.000 1.182 63 F CA -0.697 57.278 58.000 -0.041 0.000 1.412 63 F CB -0.404 38.567 39.000 -0.048 0.000 1.056 63 F HN -0.088 nan 8.300 nan 0.000 0.522 64 M N 0.237 119.809 119.600 -0.047 0.000 2.378 64 M HA 0.536 5.016 4.480 -0.000 0.000 0.289 64 M C 0.686 176.776 176.300 -0.350 0.000 1.136 64 M CA -0.256 54.996 55.300 -0.080 0.000 0.917 64 M CB 2.372 34.972 32.600 0.000 0.000 1.669 64 M HN 0.187 nan 8.290 nan 0.000 0.461 65 G N 1.248 109.666 108.800 -0.637 0.000 2.176 65 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.253 65 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.253 65 G C 0.562 175.130 174.900 -0.554 0.000 0.979 65 G CA 0.188 44.493 45.100 -1.325 0.000 0.641 65 G HN 1.595 nan 8.290 nan 0.000 0.530 66 G N 0.355 108.996 108.800 -0.266 0.000 2.574 66 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.286 66 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.286 66 G C 0.667 175.534 174.900 -0.056 0.000 1.212 66 G CA 1.074 46.106 45.100 -0.114 0.000 0.979 66 G HN 0.882 nan 8.290 nan 0.000 0.557 67 D N -0.013 120.378 120.400 -0.015 0.000 2.158 67 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 67 D C 2.512 178.852 176.300 0.066 0.000 0.995 67 D CA 1.411 55.428 54.000 0.029 0.000 0.846 67 D CB -0.163 40.659 40.800 0.036 0.000 0.941 67 D HN 0.339 nan 8.370 nan 0.000 0.456 68 L N -0.048 121.219 121.223 0.075 0.000 2.141 68 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 68 L C 2.242 179.253 176.870 0.235 0.000 1.094 68 L CA 1.162 56.109 54.840 0.180 0.000 0.763 68 L CB -0.377 41.856 42.059 0.290 0.000 0.908 68 L HN 0.123 nan 8.230 nan 0.000 0.437 69 G N -0.508 108.362 108.800 0.118 0.000 2.432 69 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 69 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 69 G C 1.584 176.579 174.900 0.157 0.000 1.135 69 G CA 0.574 45.779 45.100 0.174 0.000 0.767 69 G HN 0.202 nan 8.290 nan 0.000 0.550 70 K N 0.564 121.024 120.400 0.099 0.000 2.057 70 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 70 K C 2.155 178.814 176.600 0.099 0.000 1.050 70 K CA 1.239 57.573 56.287 0.078 0.000 0.935 70 K CB -0.095 32.439 32.500 0.056 0.000 0.715 70 K HN 0.131 nan 8.250 nan 0.000 0.439 71 D N 0.242 120.741 120.400 0.164 0.000 2.144 71 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 71 D C 1.842 178.292 176.300 0.250 0.000 0.984 71 D CA 0.896 55.064 54.000 0.281 0.000 0.834 71 D CB -0.062 40.922 40.800 0.307 0.000 0.955 71 D HN 0.151 nan 8.370 nan 0.000 0.465 72 L N 0.654 121.971 121.223 0.156 0.000 2.046 72 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 72 L C 2.493 179.327 176.870 -0.059 0.000 1.077 72 L CA 1.116 55.976 54.840 0.034 0.000 0.747 72 L CB -0.626 41.410 42.059 -0.039 0.000 0.896 72 L HN 0.019 nan 8.230 nan 0.000 0.432 73 T N -1.193 113.328 114.554 -0.055 0.000 2.788 73 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 73 T C 1.835 176.572 174.700 0.062 0.000 1.044 73 T CA 1.500 63.622 62.100 0.036 0.000 1.139 73 T CB -0.122 68.805 68.868 0.098 0.000 0.867 73 T HN 0.350 nan 8.240 nan 0.000 0.454 74 Q N 0.203 119.984 119.800 -0.033 0.000 2.123 74 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 74 Q C 2.451 178.373 176.000 -0.130 0.000 0.966 74 Q CA 1.068 56.725 55.803 -0.243 0.000 0.845 74 Q CB -0.210 28.153 28.738 -0.624 0.000 0.907 74 Q HN 0.535 nan 8.270 nan 0.000 0.439 75 A N 0.673 123.587 122.820 0.156 0.000 1.930 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 75 A C 1.803 179.595 177.584 0.347 0.000 1.175 75 A CA 1.019 53.232 52.037 0.292 0.000 0.627 75 A CB -1.195 18.049 19.000 0.407 0.000 0.815 75 A HN 0.802 nan 8.150 nan 0.000 0.443 76 W N 0.715 122.110 121.300 0.159 0.000 2.381 76 W HA -0.133 4.527 4.660 0.000 0.000 0.301 76 W C 2.248 178.876 176.519 0.182 0.000 1.205 76 W CA 1.568 59.056 57.345 0.239 0.000 1.285 76 W CB -0.196 29.383 29.460 0.197 0.000 1.133 76 W HN 0.419 nan 8.180 nan 0.000 0.521 77 A N 0.540 123.397 122.820 0.061 0.000 1.940 77 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 77 A C 2.039 179.539 177.584 -0.141 0.000 1.176 77 A CA 2.272 54.258 52.037 -0.084 0.000 0.631 77 A CB -1.130 17.810 19.000 -0.100 0.000 0.814 77 A HN 0.164 nan 8.150 nan 0.000 0.446 78 V N -0.267 119.574 119.914 -0.121 0.000 2.295 78 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 78 V C 3.061 179.140 176.094 -0.026 0.000 1.049 78 V CA 1.926 64.143 62.300 -0.138 0.000 1.024 78 V CB -1.268 30.389 31.823 -0.277 0.000 0.648 78 V HN 0.626 nan 8.190 nan 0.000 0.447 79 A N -0.519 122.347 122.820 0.076 0.000 1.908 79 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 79 A C 2.238 179.724 177.584 -0.162 0.000 1.181 79 A CA 2.290 54.372 52.037 0.075 0.000 0.627 79 A CB -0.498 18.492 19.000 -0.017 0.000 0.818 79 A HN 0.513 nan 8.150 nan 0.000 0.445 80 M N -0.817 118.591 119.600 -0.320 0.000 2.229 80 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 80 M C 2.474 178.714 176.300 -0.100 0.000 1.063 80 M CA 1.236 56.392 55.300 -0.240 0.000 1.114 80 M CB -0.363 32.095 32.600 -0.237 0.000 1.387 80 M HN 0.498 nan 8.290 nan 0.000 0.420 81 A N 0.418 123.188 122.820 -0.082 0.000 1.897 81 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 81 A C 1.946 179.519 177.584 -0.020 0.000 1.181 81 A CA 1.074 53.084 52.037 -0.045 0.000 0.620 81 A CB -0.632 18.334 19.000 -0.057 0.000 0.821 81 A HN 0.469 nan 8.150 nan 0.000 0.443 82 L N -0.872 120.349 121.223 -0.004 0.000 2.558 82 L HA 0.185 4.525 4.340 -0.000 0.000 0.225 82 L C 1.512 178.396 176.870 0.023 0.000 1.128 82 L CA 0.409 55.267 54.840 0.031 0.000 0.868 82 L CB -0.431 41.680 42.059 0.088 0.000 1.006 82 L HN 0.550 nan 8.230 nan 0.000 0.454 83 G N 1.308 110.103 108.800 -0.008 0.000 2.273 83 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 83 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 83 G C 0.452 175.349 174.900 -0.004 0.000 1.047 83 G CA 0.432 45.524 45.100 -0.014 0.000 0.869 83 G HN 0.360 nan 8.290 nan 0.000 0.502 84 V N -3.473 116.437 119.914 -0.006 0.000 2.887 84 V HA 0.549 4.669 4.120 -0.000 0.000 0.370 84 V C 1.384 177.461 176.094 -0.029 0.000 1.322 84 V CA 0.397 62.700 62.300 0.004 0.000 1.267 84 V CB 0.380 32.232 31.823 0.049 0.000 1.344 84 V HN 0.220 nan 8.190 nan 0.000 0.573 85 E N 1.054 121.221 120.200 -0.055 0.000 2.023 85 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 85 E C 1.661 178.358 176.600 0.163 0.000 1.003 85 E CA 2.096 58.492 56.400 -0.006 0.000 0.809 85 E CB -0.151 29.572 29.700 0.038 0.000 0.755 85 E HN 0.621 nan 8.360 nan 0.000 0.449 86 D N 0.432 120.901 120.400 0.115 0.000 2.265 86 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 86 D C 1.331 177.672 176.300 0.069 0.000 0.977 86 D CA 0.942 55.005 54.000 0.104 0.000 0.871 86 D CB -0.065 40.774 40.800 0.065 0.000 0.925 86 D HN 0.223 nan 8.370 nan 0.000 0.485 87 K N 0.289 120.706 120.400 0.028 0.000 2.365 87 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 87 K C 1.892 178.452 176.600 -0.067 0.000 1.042 87 K CA 0.413 56.689 56.287 -0.017 0.000 0.987 87 K CB 0.733 33.212 32.500 -0.035 0.000 0.779 87 K HN 0.140 nan 8.250 nan 0.000 0.484 88 V N -4.089 115.787 119.914 -0.063 0.000 3.548 88 V HA 0.089 4.209 4.120 -0.000 0.000 0.279 88 V C 1.631 177.762 176.094 0.062 0.000 1.446 88 V CA 0.030 62.239 62.300 -0.151 0.000 1.023 88 V CB 0.341 31.842 31.823 -0.537 0.000 0.820 88 V HN -0.055 nan 8.190 nan 0.000 0.438 89 T N 2.202 116.919 114.554 0.273 0.000 2.652 89 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 89 T C 1.955 176.893 174.700 0.397 0.000 1.039 89 T CA 2.424 64.796 62.100 0.454 0.000 1.153 89 T CB -0.378 68.724 68.868 0.389 0.000 0.863 89 T HN 0.383 nan 8.240 nan 0.000 0.428 90 V N 3.042 123.113 119.914 0.263 0.000 2.220 90 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 90 V C -0.112 176.105 176.094 0.206 0.000 1.049 90 V CA 1.986 64.425 62.300 0.231 0.000 1.003 90 V CB -1.899 30.002 31.823 0.130 0.000 0.634 90 V HN 0.439 nan 8.190 nan 0.000 0.444 91 P HA -0.120 nan 4.420 nan 0.000 0.220 91 P C 1.872 179.182 177.300 0.016 0.000 1.148 91 P CA 1.429 64.557 63.100 0.047 0.000 0.803 91 P CB 0.001 31.688 31.700 -0.021 0.000 0.782 92 L N -2.421 118.768 121.223 -0.057 0.000 2.109 92 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 92 L C 2.643 179.458 176.870 -0.093 0.000 1.086 92 L CA 1.097 55.759 54.840 -0.297 0.000 0.760 92 L CB -0.782 40.740 42.059 -0.896 0.000 0.910 92 L HN -0.141 nan 8.230 nan 0.000 0.437 93 F N 0.689 120.791 119.950 0.253 0.000 2.128 93 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 93 F C 2.698 178.658 175.800 0.267 0.000 1.100 93 F CA 1.111 59.359 58.000 0.414 0.000 1.260 93 F CB -0.299 38.945 39.000 0.406 0.000 1.009 93 F HN 0.030 nan 8.300 nan 0.000 0.476 94 E N -0.183 120.263 120.200 0.411 0.000 2.077 94 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 94 E C 2.594 179.272 176.600 0.130 0.000 0.989 94 E CA 1.149 57.702 56.400 0.255 0.000 0.800 94 E CB -1.120 28.689 29.700 0.182 0.000 0.746 94 E HN 0.429 nan 8.360 nan 0.000 0.452 95 G N 1.124 109.971 108.800 0.078 0.000 2.450 95 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 95 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 95 G C 1.682 176.574 174.900 -0.012 0.000 1.130 95 G CA 1.198 46.303 45.100 0.008 0.000 0.760 95 G HN 0.153 nan 8.290 nan 0.000 0.557 96 V N -0.148 119.760 119.914 -0.010 0.000 2.686 96 V HA -0.038 4.082 4.120 -0.000 0.000 0.213 96 V C 2.516 178.599 176.094 -0.018 0.000 1.163 96 V CA 1.325 63.577 62.300 -0.081 0.000 1.208 96 V CB -1.081 30.598 31.823 -0.240 0.000 0.840 96 V HN 0.292 nan 8.190 nan 0.000 0.505 97 Q N 0.734 120.545 119.800 0.018 0.000 1.978 97 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 97 Q C 2.361 178.327 176.000 -0.056 0.000 1.013 97 Q CA 3.048 58.833 55.803 -0.031 0.000 0.869 97 Q CB -0.662 28.018 28.738 -0.097 0.000 0.953 97 Q HN 0.669 nan 8.270 nan 0.000 0.415 98 K N 0.631 121.008 120.400 -0.038 0.000 1.970 98 K HA -0.202 4.118 4.320 -0.000 0.000 0.225 98 K C 2.185 178.783 176.600 -0.003 0.000 1.045 98 K CA 2.303 58.576 56.287 -0.024 0.000 1.002 98 K CB -2.123 30.400 32.500 0.038 0.000 0.743 98 K HN 0.603 nan 8.250 nan 0.000 0.445 99 T N -2.283 112.282 114.554 0.018 0.000 2.904 99 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 99 T C 1.053 175.758 174.700 0.009 0.000 1.059 99 T CA 1.272 63.380 62.100 0.013 0.000 1.137 99 T CB -0.194 68.684 68.868 0.017 0.000 0.879 99 T HN 0.620 nan 8.240 nan 0.000 0.467 100 Q N 0.429 120.234 119.800 0.007 0.000 2.503 100 Q HA -0.209 4.131 4.340 -0.000 0.000 0.267 100 Q C 1.246 177.252 176.000 0.009 0.000 1.030 100 Q CA 0.903 56.711 55.803 0.007 0.000 1.041 100 Q CB -2.497 26.252 28.738 0.017 0.000 1.406 100 Q HN 0.908 nan 8.270 nan 0.000 0.524 101 T N -2.288 112.268 114.554 0.003 0.000 2.857 101 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 101 T C 0.966 175.665 174.700 -0.002 0.000 1.048 101 T CA 0.604 62.704 62.100 0.001 0.000 1.139 101 T CB -0.011 68.855 68.868 -0.003 0.000 0.874 101 T HN 0.363 nan 8.240 nan 0.000 0.455 102 I N 2.524 123.087 120.570 -0.012 0.000 2.436 102 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 102 I C 1.575 177.702 176.117 0.017 0.000 1.083 102 I CA -0.093 61.198 61.300 -0.014 0.000 1.372 102 I CB 0.708 38.678 38.000 -0.050 0.000 1.408 102 I HN 0.332 nan 8.210 nan 0.000 0.516 103 R N 3.908 124.430 120.500 0.037 0.000 2.539 103 R HA 0.381 4.721 4.340 -0.000 0.000 0.342 103 R C 0.113 176.455 176.300 0.071 0.000 0.941 103 R CA 0.487 56.630 56.100 0.072 0.000 1.146 103 R CB 0.090 30.424 30.300 0.057 0.000 1.541 103 R HN 0.713 nan 8.270 nan 0.000 0.525 104 S N -3.131 112.598 115.700 0.048 0.000 2.588 104 S HA 0.643 5.113 4.470 -0.000 0.000 0.269 104 S C 1.071 175.679 174.600 0.013 0.000 1.157 104 S CA -0.102 58.120 58.200 0.035 0.000 0.824 104 S CB 1.380 64.587 63.200 0.011 0.000 1.126 104 S HN 0.819 nan 8.310 nan 0.000 0.464 105 A N 1.127 123.945 122.820 -0.004 0.000 1.978 105 A HA 0.178 4.498 4.320 -0.000 0.000 0.220 105 A C 2.391 179.898 177.584 -0.129 0.000 1.170 105 A CA 2.352 54.352 52.037 -0.062 0.000 0.636 105 A CB -1.751 17.175 19.000 -0.124 0.000 0.810 105 A HN 1.449 nan 8.150 nan 0.000 0.448 106 S N 0.243 115.877 115.700 -0.110 0.000 2.383 106 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 106 S C 1.658 176.196 174.600 -0.104 0.000 1.026 106 S CA 1.610 59.737 58.200 -0.122 0.000 0.981 106 S CB -0.378 62.769 63.200 -0.088 0.000 0.818 106 S HN 0.505 nan 8.310 nan 0.000 0.472 107 D N 1.302 121.664 120.400 -0.063 0.000 2.144 107 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 107 D C 1.807 178.079 176.300 -0.047 0.000 0.978 107 D CA 0.750 54.721 54.000 -0.048 0.000 0.833 107 D CB -0.272 40.514 40.800 -0.023 0.000 0.961 107 D HN 0.607 nan 8.370 nan 0.000 0.470 108 I N 0.480 121.031 120.570 -0.032 0.000 2.252 108 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 108 I C 2.599 178.716 176.117 -0.001 0.000 1.102 108 I CA 0.701 62.019 61.300 0.030 0.000 1.385 108 I CB -0.200 37.854 38.000 0.089 0.000 1.064 108 I HN -0.093 nan 8.210 nan 0.000 0.414 109 R N 1.228 121.601 120.500 -0.212 0.000 2.073 109 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 109 R C 1.887 177.974 176.300 -0.355 0.000 1.134 109 R CA 2.066 57.823 56.100 -0.571 0.000 0.952 109 R CB -0.165 29.850 30.300 -0.475 0.000 0.850 109 R HN 0.271 nan 8.270 nan 0.000 0.433 110 D N -0.011 120.278 120.400 -0.184 0.000 2.104 110 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 110 D C 1.974 178.227 176.300 -0.078 0.000 0.994 110 D CA 1.387 55.316 54.000 -0.117 0.000 0.830 110 D CB -0.366 40.386 40.800 -0.080 0.000 0.959 110 D HN 0.092 nan 8.370 nan 0.000 0.452 111 V N 0.736 120.621 119.914 -0.049 0.000 2.250 111 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 111 V C 2.259 178.310 176.094 -0.071 0.000 1.060 111 V CA 1.619 63.885 62.300 -0.057 0.000 1.030 111 V CB -0.713 31.068 31.823 -0.071 0.000 0.643 111 V HN 0.076 nan 8.190 nan 0.000 0.445 112 F N -0.303 119.535 119.950 -0.186 0.000 2.126 112 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 112 F C 2.203 177.929 175.800 -0.125 0.000 1.096 112 F CA 1.779 59.693 58.000 -0.144 0.000 1.255 112 F CB -0.616 38.252 39.000 -0.220 0.000 0.997 112 F HN 0.079 nan 8.300 nan 0.000 0.479 113 I N -0.124 120.449 120.570 0.005 0.000 2.179 113 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 113 I C 1.971 178.080 176.117 -0.013 0.000 1.088 113 I CA 1.240 62.529 61.300 -0.018 0.000 1.357 113 I CB -0.598 37.362 38.000 -0.066 0.000 1.051 113 I HN 0.141 nan 8.210 nan 0.000 0.409 114 N N 1.247 119.929 118.700 -0.030 0.000 2.364 114 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 114 N C 1.756 177.249 175.510 -0.029 0.000 1.022 114 N CA 1.386 54.418 53.050 -0.030 0.000 0.883 114 N CB -0.189 38.276 38.487 -0.037 0.000 0.965 114 N HN 0.371 nan 8.380 nan 0.000 0.438 115 A N -0.141 122.656 122.820 -0.038 0.000 2.119 115 A HA 0.328 4.648 4.320 -0.000 0.000 0.216 115 A C 1.664 179.242 177.584 -0.010 0.000 1.152 115 A CA 1.326 53.336 52.037 -0.045 0.000 0.708 115 A CB -0.091 18.845 19.000 -0.107 0.000 0.805 115 A HN 0.351 nan 8.150 nan 0.000 0.460 116 G N -1.483 107.323 108.800 0.010 0.000 2.296 116 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.188 116 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.188 116 G C 0.110 175.037 174.900 0.045 0.000 1.000 116 G CA -0.110 45.003 45.100 0.022 0.000 0.672 116 G HN 0.356 nan 8.290 nan 0.000 0.483 117 I N 1.658 122.274 120.570 0.078 0.000 2.441 117 I HA 0.271 4.440 4.170 -0.000 0.000 0.287 117 I C 0.893 177.066 176.117 0.093 0.000 1.049 117 I CA -0.421 60.950 61.300 0.118 0.000 1.381 117 I CB 1.118 39.257 38.000 0.231 0.000 1.409 117 I HN -0.037 nan 8.210 nan 0.000 0.523 118 K N 3.831 124.280 120.400 0.081 0.000 2.448 118 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 118 K C 1.299 177.945 176.600 0.077 0.000 1.009 118 K CA 0.281 56.604 56.287 0.060 0.000 0.995 118 K CB 0.937 33.467 32.500 0.050 0.000 0.917 118 K HN 0.807 nan 8.250 nan 0.000 0.481 119 G N 2.397 111.222 108.800 0.042 0.000 2.475 119 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 119 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 119 G C 1.463 176.411 174.900 0.080 0.000 1.125 119 G CA 1.383 46.505 45.100 0.038 0.000 0.755 119 G HN 0.780 nan 8.290 nan 0.000 0.565 120 E N 0.591 120.825 120.200 0.058 0.000 2.072 120 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 120 E C 2.106 178.745 176.600 0.064 0.000 0.982 120 E CA 1.379 57.809 56.400 0.050 0.000 0.803 120 E CB -0.719 28.999 29.700 0.030 0.000 0.755 120 E HN 0.662 nan 8.360 nan 0.000 0.453 121 E N -1.526 118.719 120.200 0.076 0.000 2.160 121 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 121 E C 1.879 178.536 176.600 0.095 0.000 0.991 121 E CA 1.322 57.767 56.400 0.075 0.000 0.810 121 E CB -0.265 29.484 29.700 0.082 0.000 0.742 121 E HN 0.714 nan 8.360 nan 0.000 0.466 122 Y N 1.246 121.541 120.300 -0.009 0.000 2.176 122 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 122 Y C 1.766 177.654 175.900 -0.019 0.000 1.122 122 Y CA 1.780 59.853 58.100 -0.045 0.000 1.128 122 Y CB 0.016 38.421 38.460 -0.093 0.000 1.005 122 Y HN 0.023 nan 8.280 nan 0.000 0.509 123 D N 0.386 120.841 120.400 0.090 0.000 2.144 123 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 123 D C 2.229 178.531 176.300 0.004 0.000 0.984 123 D CA 1.333 55.342 54.000 0.015 0.000 0.834 123 D CB -0.556 40.263 40.800 0.030 0.000 0.955 123 D HN 0.495 nan 8.370 nan 0.000 0.465 124 A N 1.289 124.108 122.820 -0.001 0.000 1.877 124 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 124 A C 2.356 179.915 177.584 -0.043 0.000 1.186 124 A CA 2.340 54.369 52.037 -0.013 0.000 0.620 124 A CB -0.733 18.267 19.000 -0.000 0.000 0.822 124 A HN 0.250 nan 8.150 nan 0.000 0.443 125 A N -1.388 121.389 122.820 -0.071 0.000 1.873 125 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 125 A C 2.092 179.580 177.584 -0.159 0.000 1.186 125 A CA 1.305 53.273 52.037 -0.115 0.000 0.616 125 A CB -1.025 17.896 19.000 -0.132 0.000 0.823 125 A HN 0.846 nan 8.150 nan 0.000 0.442 126 W N 1.510 122.554 121.300 -0.426 0.000 2.290 126 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 126 W C 1.084 177.441 176.519 -0.271 0.000 1.238 126 W CA 2.222 59.309 57.345 -0.430 0.000 1.255 126 W CB -0.317 28.841 29.460 -0.503 0.000 1.145 126 W HN 0.443 nan 8.180 nan 0.000 0.506 127 N N 0.659 119.320 118.700 -0.065 0.000 2.353 127 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 127 N C 0.900 176.252 175.510 -0.263 0.000 1.098 127 N CA 0.823 53.778 53.050 -0.158 0.000 0.872 127 N CB -0.018 38.440 38.487 -0.048 0.000 0.970 127 N HN -0.013 nan 8.380 nan 0.000 0.467 128 S N 0.090 115.663 115.700 -0.213 0.000 2.569 128 S HA 0.053 4.522 4.470 -0.000 0.000 0.274 128 S C 1.060 175.527 174.600 -0.221 0.000 1.353 128 S CA -0.342 57.742 58.200 -0.192 0.000 1.023 128 S CB 0.279 63.426 63.200 -0.089 0.000 0.876 128 S HN 0.021 nan 8.310 nan 0.000 0.540 129 F N 0.907 120.810 119.950 -0.078 0.000 2.293 129 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 129 F C 2.358 178.107 175.800 -0.084 0.000 1.086 129 F CA 0.573 58.528 58.000 -0.076 0.000 1.375 129 F CB -0.692 38.276 39.000 -0.053 0.000 1.045 129 F HN 0.400 nan 8.300 nan 0.000 0.516 130 V N -1.021 118.946 119.914 0.089 0.000 2.307 130 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 130 V C 2.301 178.367 176.094 -0.047 0.000 1.045 130 V CA 1.532 63.843 62.300 0.018 0.000 1.024 130 V CB -0.854 30.969 31.823 0.000 0.000 0.651 130 V HN 0.127 nan 8.190 nan 0.000 0.449 131 V N 0.320 120.169 119.914 -0.109 0.000 2.343 131 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 131 V C 2.975 178.951 176.094 -0.197 0.000 1.051 131 V CA 2.549 64.736 62.300 -0.189 0.000 1.036 131 V CB -1.137 30.508 31.823 -0.298 0.000 0.654 131 V HN 0.685 nan 8.190 nan 0.000 0.451 132 K N -0.374 119.918 120.400 -0.179 0.000 2.057 132 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 132 K C 2.425 178.979 176.600 -0.077 0.000 1.049 132 K CA 2.067 58.265 56.287 -0.149 0.000 0.931 132 K CB -1.250 31.181 32.500 -0.116 0.000 0.714 132 K HN 0.494 nan 8.250 nan 0.000 0.440 133 S N -0.106 115.577 115.700 -0.029 0.000 2.368 133 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 133 S C 2.065 176.632 174.600 -0.054 0.000 1.029 133 S CA 1.283 59.472 58.200 -0.018 0.000 0.988 133 S CB -0.237 62.968 63.200 0.008 0.000 0.838 133 S HN 0.366 nan 8.310 nan 0.000 0.462 134 L N 1.640 122.820 121.223 -0.072 0.000 2.046 134 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 134 L C 2.554 179.347 176.870 -0.128 0.000 1.077 134 L CA 1.289 56.072 54.840 -0.095 0.000 0.747 134 L CB -1.142 40.868 42.059 -0.081 0.000 0.896 134 L HN 0.200 nan 8.230 nan 0.000 0.432 135 V N -0.375 119.465 119.914 -0.124 0.000 2.392 135 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 135 V C 2.656 178.689 176.094 -0.103 0.000 1.059 135 V CA 1.684 63.913 62.300 -0.118 0.000 1.051 135 V CB -1.242 30.492 31.823 -0.148 0.000 0.658 135 V HN 0.509 nan 8.190 nan 0.000 0.455 136 A N -0.530 122.235 122.820 -0.091 0.000 1.872 136 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 136 A C 2.384 179.919 177.584 -0.083 0.000 1.187 136 A CA 2.080 54.076 52.037 -0.069 0.000 0.614 136 A CB -0.830 18.142 19.000 -0.047 0.000 0.826 136 A HN 0.587 nan 8.150 nan 0.000 0.442 137 Q N -0.401 119.334 119.800 -0.108 0.000 2.135 137 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 137 Q C 1.984 177.826 176.000 -0.263 0.000 0.981 137 Q CA 2.115 57.841 55.803 -0.130 0.000 0.856 137 Q CB -0.911 27.760 28.738 -0.111 0.000 0.902 137 Q HN 0.894 nan 8.270 nan 0.000 0.425 138 Q N -0.509 119.044 119.800 -0.412 0.000 2.079 138 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 138 Q C 2.136 178.072 176.000 -0.105 0.000 0.974 138 Q CA 1.458 56.935 55.803 -0.543 0.000 0.840 138 Q CB 0.114 28.626 28.738 -0.375 0.000 0.898 138 Q HN 0.815 nan 8.270 nan 0.000 0.430 139 E N 0.509 120.666 120.200 -0.072 0.000 2.152 139 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 139 E C 1.954 178.553 176.600 -0.002 0.000 0.983 139 E CA 0.426 56.817 56.400 -0.016 0.000 0.818 139 E CB 0.103 29.790 29.700 -0.022 0.000 0.758 139 E HN 0.072 nan 8.360 nan 0.000 0.467 140 K N 1.114 121.508 120.400 -0.011 0.000 2.057 140 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 140 K C 1.978 178.604 176.600 0.042 0.000 1.050 140 K CA 1.172 57.463 56.287 0.006 0.000 0.935 140 K CB -0.066 32.434 32.500 -0.001 0.000 0.715 140 K HN 0.077 nan 8.250 nan 0.000 0.439 141 A N 0.912 123.796 122.820 0.107 0.000 1.897 141 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 141 A C 2.345 180.045 177.584 0.193 0.000 1.181 141 A CA 1.781 53.960 52.037 0.237 0.000 0.620 141 A CB -0.644 18.657 19.000 0.501 0.000 0.821 141 A HN 0.375 nan 8.150 nan 0.000 0.443 142 A N -0.165 122.734 122.820 0.131 0.000 1.972 142 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 142 A C 2.404 179.876 177.584 -0.187 0.000 1.169 142 A CA 2.008 53.892 52.037 -0.255 0.000 0.635 142 A CB -0.787 18.106 19.000 -0.180 0.000 0.810 142 A HN 0.979 nan 8.150 nan 0.000 0.446 143 A N -0.052 122.726 122.820 -0.070 0.000 1.897 143 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 143 A C 1.750 179.293 177.584 -0.069 0.000 1.181 143 A CA 1.594 53.595 52.037 -0.061 0.000 0.620 143 A CB -0.415 18.568 19.000 -0.029 0.000 0.821 143 A HN 0.444 nan 8.150 nan 0.000 0.443 144 D N 0.119 120.487 120.400 -0.053 0.000 2.097 144 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 144 D C 2.088 178.326 176.300 -0.103 0.000 0.989 144 D CA 2.040 56.008 54.000 -0.054 0.000 0.827 144 D CB -0.618 40.169 40.800 -0.021 0.000 0.966 144 D HN 0.456 nan 8.370 nan 0.000 0.456 145 V N -1.510 118.291 119.914 -0.188 0.000 3.305 145 V HA -0.042 4.078 4.120 -0.000 0.000 0.269 145 V C 0.308 176.273 176.094 -0.215 0.000 1.157 145 V CA 0.340 62.440 62.300 -0.334 0.000 1.157 145 V CB -1.085 30.258 31.823 -0.800 0.000 0.772 145 V HN 0.204 nan 8.190 nan 0.000 0.498 146 Q N -0.849 118.859 119.800 -0.154 0.000 2.463 146 Q HA -0.203 4.137 4.340 -0.000 0.000 0.299 146 Q C -0.130 175.818 176.000 -0.087 0.000 1.353 146 Q CA 0.727 56.472 55.803 -0.095 0.000 0.828 146 Q CB -1.893 26.818 28.738 -0.045 0.000 1.157 146 Q HN 0.679 nan 8.270 nan 0.000 0.436 147 L N -0.071 121.059 121.223 -0.155 0.000 2.461 147 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 147 L C 1.242 178.037 176.870 -0.126 0.000 1.197 147 L CA 0.990 55.765 54.840 -0.108 0.000 0.836 147 L CB 0.617 42.512 42.059 -0.272 0.000 1.105 147 L HN 0.257 nan 8.230 nan 0.000 0.477 148 R N 1.980 122.418 120.500 -0.103 0.000 2.470 148 R HA 0.359 4.699 4.340 -0.000 0.000 0.210 148 R C 0.083 176.239 176.300 -0.240 0.000 0.873 148 R CA 0.203 56.151 56.100 -0.254 0.000 1.015 148 R CB 0.880 31.085 30.300 -0.157 0.000 1.348 148 R HN 0.802 nan 8.270 nan 0.000 0.650 149 G N 0.470 109.271 108.800 0.002 0.000 2.680 149 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 149 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 149 G C -1.245 173.763 174.900 0.180 0.000 1.355 149 G CA -0.405 44.758 45.100 0.105 0.000 0.903 149 G HN -0.009 nan 8.290 nan 0.000 0.474 150 V N -2.121 117.885 119.914 0.153 0.000 3.007 150 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 150 V C -2.518 173.584 176.094 0.012 0.000 1.120 150 V CA -2.118 60.235 62.300 0.090 0.000 0.980 150 V CB 1.946 33.814 31.823 0.075 0.000 1.033 150 V HN 0.759 nan 8.190 nan 0.000 0.429 151 P HA 0.678 nan 4.420 nan 0.000 0.274 151 P C -0.599 176.637 177.300 -0.108 0.000 1.246 151 P CA -0.082 62.879 63.100 -0.232 0.000 0.795 151 P CB 1.558 32.749 31.700 -0.848 0.000 1.006 152 A N 1.297 124.114 122.820 -0.005 0.000 2.577 152 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 152 A C -1.075 176.629 177.584 0.199 0.000 1.060 152 A CA -0.602 51.501 52.037 0.111 0.000 0.697 152 A CB 1.345 20.497 19.000 0.254 0.000 1.281 152 A HN 0.498 nan 8.150 nan 0.000 0.402 153 M N 1.371 120.984 119.600 0.023 0.000 2.457 153 M HA 0.692 5.172 4.480 -0.000 0.000 0.300 153 M C -1.920 174.254 176.300 -0.209 0.000 1.141 153 M CA -0.236 55.122 55.300 0.096 0.000 0.901 153 M CB 2.014 34.761 32.600 0.246 0.000 1.687 153 M HN 0.661 nan 8.290 nan 0.000 0.449 154 F N 1.523 121.568 119.950 0.158 0.000 2.547 154 F HA 0.615 5.142 4.527 -0.000 0.000 0.316 154 F C -0.480 175.374 175.800 0.090 0.000 1.121 154 F CA -0.900 57.187 58.000 0.144 0.000 0.911 154 F CB 1.742 40.846 39.000 0.174 0.000 1.179 154 F HN 0.089 nan 8.300 nan 0.000 0.443 155 V N 3.441 123.505 119.914 0.251 0.000 2.459 155 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 155 V C -0.052 176.124 176.094 0.136 0.000 1.029 155 V CA -1.022 61.379 62.300 0.168 0.000 0.874 155 V CB 1.455 33.357 31.823 0.131 0.000 0.985 155 V HN 0.869 nan 8.190 nan 0.000 0.438 156 N N 3.262 122.007 118.700 0.074 0.000 2.708 156 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 156 N C 1.106 176.606 175.510 -0.016 0.000 1.123 156 N CA 1.431 54.490 53.050 0.017 0.000 0.739 156 N CB -1.147 37.340 38.487 0.000 0.000 1.113 156 N HN 1.581 nan 8.380 nan 0.000 0.561 157 G N -0.029 108.795 108.800 0.039 0.000 2.341 157 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.292 157 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.292 157 G C 0.642 175.524 174.900 -0.030 0.000 1.021 157 G CA 1.457 46.574 45.100 0.029 0.000 0.905 157 G HN 0.699 nan 8.290 nan 0.000 0.508 158 K N -1.944 118.401 120.400 -0.092 0.000 2.770 158 K HA 0.246 4.566 4.320 -0.000 0.000 0.195 158 K C -0.139 176.316 176.600 -0.242 0.000 1.515 158 K CA -0.182 55.926 56.287 -0.298 0.000 1.199 158 K CB 0.643 32.737 32.500 -0.676 0.000 1.681 158 K HN 0.243 nan 8.250 nan 0.000 0.586 159 Y N 1.848 122.259 120.300 0.184 0.000 2.387 159 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 159 Y C -0.330 175.659 175.900 0.149 0.000 1.067 159 Y CA -0.803 57.411 58.100 0.190 0.000 1.114 159 Y CB 1.498 40.022 38.460 0.107 0.000 1.208 159 Y HN -0.022 nan 8.280 nan 0.000 0.458 160 Q N 3.276 123.210 119.800 0.223 0.000 2.333 160 Q HA 0.378 4.718 4.340 -0.000 0.000 0.268 160 Q C -1.325 174.625 176.000 -0.083 0.000 1.007 160 Q CA -0.826 54.865 55.803 -0.187 0.000 0.810 160 Q CB 1.118 29.714 28.738 -0.237 0.000 1.264 160 Q HN 0.628 nan 8.270 nan 0.000 0.452 161 L N 3.223 124.343 121.223 -0.173 0.000 2.483 161 L HA 0.115 4.455 4.340 -0.000 0.000 0.275 161 L C 0.178 177.009 176.870 -0.065 0.000 1.220 161 L CA 0.674 55.430 54.840 -0.140 0.000 0.833 161 L CB 0.149 42.051 42.059 -0.262 0.000 1.102 161 L HN 0.733 nan 8.230 nan 0.000 0.490 162 N N 3.787 122.465 118.700 -0.036 0.000 2.664 162 N HA 0.283 5.023 4.740 -0.000 0.000 0.257 162 N C -1.816 173.757 175.510 0.106 0.000 1.108 162 N CA -1.554 51.518 53.050 0.036 0.000 0.822 162 N CB 1.467 39.962 38.487 0.013 0.000 1.199 162 N HN 0.191 nan 8.380 nan 0.000 0.529 163 P HA -0.134 nan 4.420 nan 0.000 0.222 163 P C 1.140 178.655 177.300 0.358 0.000 1.147 163 P CA 1.203 64.585 63.100 0.469 0.000 0.790 163 P CB 0.269 32.370 31.700 0.669 0.000 0.780 164 Q N 0.509 120.429 119.800 0.199 0.000 2.364 164 Q HA 0.033 4.373 4.340 -0.000 0.000 0.207 164 Q C 2.161 178.228 176.000 0.112 0.000 0.970 164 Q CA 1.686 57.565 55.803 0.126 0.000 0.888 164 Q CB -1.674 27.109 28.738 0.075 0.000 0.951 164 Q HN 0.429 nan 8.270 nan 0.000 0.469 165 G N -0.809 108.061 108.800 0.117 0.000 3.434 165 G HA2 0.467 4.427 3.960 -0.000 0.000 0.258 165 G HA3 0.467 4.427 3.960 -0.000 0.000 0.258 165 G C 0.344 175.316 174.900 0.121 0.000 1.128 165 G CA -0.260 44.894 45.100 0.089 0.000 0.792 165 G HN 0.444 nan 8.290 nan 0.000 0.539 166 M N 0.289 120.009 119.600 0.199 0.000 2.644 166 M HA 0.373 4.853 4.480 -0.000 0.000 0.316 166 M C 0.041 176.501 176.300 0.268 0.000 1.200 166 M CA -0.571 54.876 55.300 0.245 0.000 0.944 166 M CB 1.649 34.443 32.600 0.323 0.000 1.691 166 M HN 0.119 nan 8.290 nan 0.000 0.471 167 D N 0.574 121.114 120.400 0.233 0.000 2.349 167 D HA 0.225 4.865 4.640 -0.000 0.000 0.266 167 D C 0.509 176.951 176.300 0.237 0.000 1.293 167 D CA -0.183 53.928 54.000 0.184 0.000 0.926 167 D CB -0.161 40.717 40.800 0.130 0.000 1.090 167 D HN 0.713 nan 8.370 nan 0.000 0.502 168 T N 0.084 114.709 114.554 0.118 0.000 3.163 168 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 168 T C 2.286 176.988 174.700 0.004 0.000 1.056 168 T CA 0.558 62.658 62.100 0.000 0.000 0.947 168 T CB 0.095 68.898 68.868 -0.108 0.000 1.016 168 T HN 0.624 nan 8.240 nan 0.000 0.554 169 S N 1.357 117.082 115.700 0.042 0.000 2.474 169 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 169 S C 0.722 175.339 174.600 0.029 0.000 0.997 169 S CA 0.150 58.367 58.200 0.028 0.000 0.949 169 S CB -0.153 63.067 63.200 0.032 0.000 0.766 169 S HN 0.431 nan 8.310 nan 0.000 0.517 170 N N -0.905 117.826 118.700 0.053 0.000 2.446 170 N HA 0.347 5.087 4.740 -0.000 0.000 0.272 170 N C 0.413 175.979 175.510 0.093 0.000 1.127 170 N CA -0.623 52.460 53.050 0.054 0.000 0.896 170 N CB 0.945 39.463 38.487 0.052 0.000 1.658 170 N HN -0.161 nan 8.380 nan 0.000 0.483 171 M N 0.648 120.290 119.600 0.069 0.000 2.066 171 M HA -0.091 4.389 4.480 -0.000 0.000 0.259 171 M C 0.609 176.990 176.300 0.134 0.000 1.074 171 M CA 1.688 57.047 55.300 0.098 0.000 1.114 171 M CB -0.876 31.751 32.600 0.045 0.000 1.306 171 M HN 0.590 nan 8.290 nan 0.000 0.411 172 D N 0.320 120.767 120.400 0.078 0.000 2.149 172 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 172 D C 2.247 178.587 176.300 0.067 0.000 0.990 172 D CA 1.097 55.131 54.000 0.057 0.000 0.839 172 D CB -0.338 40.483 40.800 0.034 0.000 0.948 172 D HN 0.169 nan 8.370 nan 0.000 0.460 173 V N 0.968 120.934 119.914 0.088 0.000 2.343 173 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 173 V C 2.158 178.329 176.094 0.127 0.000 1.051 173 V CA 1.309 63.663 62.300 0.090 0.000 1.036 173 V CB -0.544 31.333 31.823 0.090 0.000 0.654 173 V HN 0.081 nan 8.190 nan 0.000 0.451 174 F N 0.555 120.526 119.950 0.036 0.000 2.113 174 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 174 F C 2.196 178.039 175.800 0.072 0.000 1.103 174 F CA 1.779 59.815 58.000 0.060 0.000 1.248 174 F CB -0.411 38.618 39.000 0.049 0.000 0.999 174 F HN -0.045 nan 8.300 nan 0.000 0.475 175 V N 0.624 120.508 119.914 -0.050 0.000 2.261 175 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 175 V C 2.868 178.879 176.094 -0.140 0.000 1.047 175 V CA 2.627 64.820 62.300 -0.179 0.000 1.015 175 V CB -1.815 29.972 31.823 -0.059 0.000 0.642 175 V HN 0.566 nan 8.190 nan 0.000 0.446 176 Q N -0.721 119.044 119.800 -0.058 0.000 2.170 176 Q HA -0.286 4.054 4.340 -0.000 0.000 0.203 176 Q C 2.088 178.076 176.000 -0.019 0.000 0.976 176 Q CA 2.131 57.918 55.803 -0.027 0.000 0.858 176 Q CB -0.709 28.028 28.738 -0.002 0.000 0.907 176 Q HN 0.772 nan 8.270 nan 0.000 0.433 177 Q N -2.000 117.776 119.800 -0.040 0.000 2.123 177 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 177 Q C 1.927 177.884 176.000 -0.073 0.000 0.966 177 Q CA 1.241 57.037 55.803 -0.011 0.000 0.845 177 Q CB -0.110 28.631 28.738 0.005 0.000 0.907 177 Q HN 0.820 nan 8.270 nan 0.000 0.439 178 Y N 0.118 120.225 120.300 -0.321 0.000 2.200 178 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 178 Y C 2.042 177.815 175.900 -0.210 0.000 1.137 178 Y CA 1.427 59.329 58.100 -0.330 0.000 1.163 178 Y CB -0.400 37.752 38.460 -0.514 0.000 0.988 178 Y HN 0.200 nan 8.280 nan 0.000 0.518 179 A N 0.032 122.886 122.820 0.058 0.000 1.877 179 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 179 A C 1.976 179.552 177.584 -0.013 0.000 1.186 179 A CA 2.061 54.115 52.037 0.029 0.000 0.620 179 A CB -0.872 18.127 19.000 -0.002 0.000 0.822 179 A HN 0.497 nan 8.150 nan 0.000 0.443 180 D N -0.597 119.801 120.400 -0.004 0.000 2.144 180 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 180 D C 1.977 178.232 176.300 -0.075 0.000 0.984 180 D CA 1.762 55.786 54.000 0.040 0.000 0.834 180 D CB -0.607 40.280 40.800 0.145 0.000 0.955 180 D HN 0.419 nan 8.370 nan 0.000 0.465 181 T N 0.615 114.983 114.554 -0.311 0.000 2.746 181 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 181 T C 2.289 176.743 174.700 -0.410 0.000 1.039 181 T CA 0.677 62.327 62.100 -0.750 0.000 1.142 181 T CB -0.236 68.201 68.868 -0.719 0.000 0.866 181 T HN -0.017 nan 8.240 nan 0.000 0.444 182 V N 1.792 121.556 119.914 -0.250 0.000 2.295 182 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 182 V C 3.071 179.109 176.094 -0.094 0.000 1.049 182 V CA 2.273 64.486 62.300 -0.145 0.000 1.024 182 V CB -1.221 30.578 31.823 -0.041 0.000 0.648 182 V HN 0.609 nan 8.190 nan 0.000 0.447 183 K N -0.235 120.136 120.400 -0.049 0.000 2.044 183 K HA -0.308 4.012 4.320 -0.000 0.000 0.210 183 K C 2.063 178.656 176.600 -0.011 0.000 1.049 183 K CA 2.304 58.584 56.287 -0.013 0.000 0.927 183 K CB -1.411 31.102 32.500 0.022 0.000 0.713 183 K HN 0.719 nan 8.250 nan 0.000 0.443 184 Y N 0.975 121.190 120.300 -0.141 0.000 2.114 184 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 184 Y C 2.123 177.898 175.900 -0.209 0.000 1.143 184 Y CA 1.919 59.936 58.100 -0.139 0.000 1.135 184 Y CB -0.218 38.154 38.460 -0.146 0.000 0.980 184 Y HN 0.133 nan 8.280 nan 0.000 0.499 185 L N 0.171 121.152 121.223 -0.404 0.000 2.079 185 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 185 L C 2.934 179.639 176.870 -0.274 0.000 1.081 185 L CA 1.503 56.029 54.840 -0.522 0.000 0.752 185 L CB -1.235 40.574 42.059 -0.416 0.000 0.896 185 L HN 0.504 nan 8.230 nan 0.000 0.433 186 S N -0.055 115.547 115.700 -0.163 0.000 2.447 186 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 186 S C 1.755 176.296 174.600 -0.098 0.000 1.006 186 S CA 1.049 59.200 58.200 -0.081 0.000 0.957 186 S CB -0.307 62.865 63.200 -0.047 0.000 0.773 186 S HN 0.466 nan 8.310 nan 0.000 0.507 187 E N 0.579 120.680 120.200 -0.164 0.000 2.416 187 E HA 0.086 4.436 4.350 -0.000 0.000 0.189 187 E C 0.161 176.659 176.600 -0.171 0.000 1.091 187 E CA 0.045 56.358 56.400 -0.145 0.000 0.889 187 E CB 0.185 29.806 29.700 -0.132 0.000 1.015 187 E HN 0.524 nan 8.360 nan 0.000 0.479 188 K N 0.000 120.299 120.400 -0.169 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 188 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543