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 3mqt_1_V DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXSE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.571 177.584 -0.022 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 6 N N 0.356 119.045 118.700 -0.018 0.000 2.503 6 N HA 0.458 5.198 4.740 -0.000 0.000 0.267 6 N C -0.155 175.351 175.510 -0.007 0.000 1.214 6 N CA -0.135 52.904 53.050 -0.017 0.000 0.959 6 N CB 0.550 39.028 38.487 -0.016 0.000 1.142 6 N HN 0.607 nan 8.380 nan 0.000 0.455 7 I N 1.106 121.673 120.570 -0.005 0.000 2.556 7 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 7 I C 1.331 177.453 176.117 0.009 0.000 1.114 7 I CA -0.008 61.298 61.300 0.009 0.000 1.418 7 I CB 0.793 38.803 38.000 0.016 0.000 1.394 7 I HN 0.234 nan 8.210 nan 0.000 0.552 8 V N 4.272 124.195 119.914 0.014 0.000 3.307 8 V HA 0.102 4.222 4.120 -0.000 0.000 0.244 8 V C 0.387 176.487 176.094 0.009 0.000 1.196 8 V CA 0.894 63.199 62.300 0.008 0.000 1.132 8 V CB 0.878 32.705 31.823 0.007 0.000 0.875 8 V HN 0.901 nan 8.190 nan 0.000 0.468 9 S N -1.293 114.419 115.700 0.020 0.000 2.570 9 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 9 S C -1.381 173.247 174.600 0.046 0.000 1.149 9 S CA -0.596 57.616 58.200 0.021 0.000 0.837 9 S CB 2.296 65.499 63.200 0.005 0.000 1.124 9 S HN -0.085 nan 8.310 nan 0.000 0.465 10 V N 1.198 121.149 119.914 0.062 0.000 2.709 10 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 10 V C -0.724 175.455 176.094 0.142 0.000 1.062 10 V CA -0.469 61.903 62.300 0.121 0.000 0.901 10 V CB 1.620 33.541 31.823 0.164 0.000 1.003 10 V HN 1.066 nan 8.190 nan 0.000 0.425 11 E N 3.269 123.584 120.200 0.192 0.000 2.263 11 E HA 0.497 4.847 4.350 -0.000 0.000 0.268 11 E C -1.835 174.978 176.600 0.354 0.000 0.884 11 E CA -0.549 55.974 56.400 0.205 0.000 0.766 11 E CB 1.535 31.272 29.700 0.062 0.000 1.196 11 E HN 0.549 nan 8.360 nan 0.000 0.416 12 F N 5.128 125.108 119.950 0.050 0.000 2.404 12 F HA 0.398 4.925 4.527 -0.001 0.000 0.358 12 F C 0.099 175.936 175.800 0.061 0.000 1.120 12 F CA -0.768 57.275 58.000 0.070 0.000 1.144 12 F CB 0.828 39.882 39.000 0.090 0.000 1.133 12 F HN 0.360 nan 8.300 nan 0.000 0.495 13 I N 6.318 126.986 120.570 0.164 0.000 2.371 13 I HA 0.267 4.437 4.170 -0.000 0.000 0.282 13 I C -2.437 173.740 176.117 0.099 0.000 1.031 13 I CA -2.248 59.127 61.300 0.124 0.000 1.180 13 I CB 0.946 39.021 38.000 0.125 0.000 1.336 13 I HN 0.250 nan 8.210 nan 0.000 0.467 14 P HA 0.076 nan 4.420 nan 0.000 0.268 14 P C -0.714 176.620 177.300 0.057 0.000 1.204 14 P CA -0.017 63.133 63.100 0.083 0.000 0.768 14 P CB 0.810 32.560 31.700 0.083 0.000 0.842 15 V N 4.459 124.404 119.914 0.052 0.000 2.380 15 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 15 V C -0.134 175.989 176.094 0.048 0.000 1.015 15 V CA -0.418 61.906 62.300 0.040 0.000 0.834 15 V CB 1.143 32.999 31.823 0.056 0.000 1.009 15 V HN 0.516 nan 8.190 nan 0.000 0.428 16 N N 2.925 121.644 118.700 0.031 0.000 2.284 16 N HA 0.678 5.417 4.740 -0.000 0.000 0.300 16 N C -1.294 174.235 175.510 0.032 0.000 1.047 16 N CA -0.195 52.879 53.050 0.041 0.000 0.821 16 N CB 2.659 41.168 38.487 0.037 0.000 1.337 16 N HN 0.365 nan 8.380 nan 0.000 0.482 17 V N 1.676 121.623 119.914 0.054 0.000 2.604 17 V HA 0.684 4.803 4.120 -0.000 0.000 0.305 17 V C 0.418 176.541 176.094 0.048 0.000 1.043 17 V CA -0.838 61.495 62.300 0.056 0.000 0.888 17 V CB 1.342 33.228 31.823 0.105 0.000 0.995 17 V HN 0.801 nan 8.190 nan 0.000 0.429 24 E N 2.539 122.812 120.200 0.121 0.000 1.941 24 E HA 0.518 4.867 4.350 -0.000 0.000 0.275 24 E C -0.171 176.492 176.600 0.105 0.000 1.113 24 E CA -0.028 56.450 56.400 0.130 0.000 0.878 24 E CB 0.044 29.820 29.700 0.126 0.000 1.070 24 E HN 0.711 nan 8.360 nan 0.000 0.399 25 N N 1.390 120.148 118.700 0.098 0.000 2.416 25 N HA 0.542 5.282 4.740 -0.000 0.000 0.276 25 N C -1.079 174.472 175.510 0.067 0.000 1.261 25 N CA -0.860 52.238 53.050 0.080 0.000 0.790 25 N CB 2.071 40.602 38.487 0.072 0.000 1.554 25 N HN 0.153 nan 8.380 nan 0.000 0.481 26 T N -1.006 113.583 114.554 0.058 0.000 2.778 26 T HA 0.657 5.006 4.350 -0.000 0.000 0.293 26 T C -1.801 172.922 174.700 0.039 0.000 1.144 26 T CA -0.558 61.566 62.100 0.039 0.000 1.010 26 T CB 1.113 69.993 68.868 0.021 0.000 1.325 26 T HN 0.322 nan 8.240 nan 0.000 0.515 27 V N 2.846 122.769 119.914 0.015 0.000 2.349 27 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 27 V C -0.079 175.976 176.094 -0.064 0.000 1.014 27 V CA -0.724 61.577 62.300 0.001 0.000 0.826 27 V CB 1.034 32.865 31.823 0.012 0.000 1.009 27 V HN 0.717 nan 8.190 nan 0.000 0.431 28 I N 4.951 125.507 120.570 -0.023 0.000 2.471 28 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 28 I C -0.069 175.995 176.117 -0.089 0.000 1.079 28 I CA 0.008 61.293 61.300 -0.026 0.000 1.398 28 I CB 1.238 39.269 38.000 0.051 0.000 1.403 28 I HN 0.275 nan 8.210 nan 0.000 0.530 29 V N 7.690 127.516 119.914 -0.146 0.000 2.350 29 V HA 0.277 4.397 4.120 -0.000 0.000 0.276 29 V C 0.135 176.227 176.094 -0.002 0.000 1.028 29 V CA -0.608 61.576 62.300 -0.192 0.000 0.860 29 V CB 1.287 32.916 31.823 -0.322 0.000 0.990 29 V HN 0.608 nan 8.190 nan 0.000 0.453 30 K N 4.367 124.794 120.400 0.045 0.000 2.358 30 K HA 0.696 5.015 4.320 -0.000 0.000 0.260 30 K C -1.560 175.087 176.600 0.079 0.000 0.956 30 K CA -0.473 55.847 56.287 0.055 0.000 0.834 30 K CB 1.914 34.379 32.500 -0.059 0.000 1.102 30 K HN 0.484 nan 8.250 nan 0.000 0.431 31 V N 3.439 123.425 119.914 0.121 0.000 2.448 31 V HA 0.370 4.489 4.120 -0.000 0.000 0.295 31 V C -0.519 175.654 176.094 0.132 0.000 1.025 31 V CA -0.642 61.728 62.300 0.117 0.000 0.859 31 V CB 1.780 33.675 31.823 0.120 0.000 0.988 31 V HN 0.821 nan 8.190 nan 0.000 0.431 32 T N 3.804 118.413 114.554 0.093 0.000 2.824 32 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 32 T C -0.445 174.290 174.700 0.059 0.000 0.993 32 T CA -0.654 61.505 62.100 0.098 0.000 0.967 32 T CB 1.531 70.438 68.868 0.065 0.000 0.960 32 T HN 0.892 nan 8.240 nan 0.000 0.441 33 D N 1.241 121.673 120.400 0.052 0.000 2.478 33 D HA 0.198 4.838 4.640 -0.000 0.000 0.274 33 D C 1.124 177.435 176.300 0.019 0.000 1.234 33 D CA -0.638 53.377 54.000 0.026 0.000 1.069 33 D CB 0.628 41.436 40.800 0.012 0.000 1.113 33 D HN 0.433 nan 8.370 nan 0.000 0.571 34 E N -0.697 119.508 120.200 0.008 0.000 2.110 34 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 34 E C 1.020 177.624 176.600 0.007 0.000 0.988 34 E CA 0.794 57.197 56.400 0.005 0.000 0.804 34 E CB -0.256 29.444 29.700 -0.001 0.000 0.745 34 E HN 0.413 nan 8.360 nan 0.000 0.458 35 N N -0.001 118.703 118.700 0.006 0.000 2.461 35 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 35 N C 1.030 176.549 175.510 0.015 0.000 1.134 35 N CA 0.897 53.951 53.050 0.006 0.000 0.878 35 N CB 0.969 39.456 38.487 -0.000 0.000 0.972 35 N HN 0.314 nan 8.380 nan 0.000 0.456 36 G N 0.089 108.905 108.800 0.026 0.000 2.143 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 36 G C 0.034 174.975 174.900 0.067 0.000 0.981 36 G CA 0.164 45.293 45.100 0.049 0.000 0.665 36 G HN 0.193 nan 8.290 nan 0.000 0.528 37 V N 1.059 120.990 119.914 0.029 0.000 2.686 37 V HA 0.593 4.712 4.120 -0.000 0.000 0.295 37 V C 0.381 176.501 176.094 0.043 0.000 1.055 37 V CA 0.075 62.360 62.300 -0.024 0.000 1.050 37 V CB 0.712 32.504 31.823 -0.052 0.000 0.984 37 V HN 0.616 nan 8.190 nan 0.000 0.482 38 Y N 1.836 122.154 120.300 0.030 0.000 2.499 38 Y HA 0.907 5.456 4.550 -0.001 0.000 0.347 38 Y C 0.088 176.022 175.900 0.057 0.000 0.987 38 Y CA -1.333 56.789 58.100 0.037 0.000 1.044 38 Y CB 1.695 40.173 38.460 0.029 0.000 1.245 38 Y HN 0.682 nan 8.280 nan 0.000 0.461 39 G N 2.732 111.700 108.800 0.279 0.000 2.432 39 G HA2 0.666 4.626 3.960 -0.000 0.000 0.331 39 G HA3 0.666 4.626 3.960 -0.000 0.000 0.331 39 G C -1.765 173.301 174.900 0.278 0.000 1.170 39 G CA -1.189 44.042 45.100 0.219 0.000 0.943 39 G HN 0.759 nan 8.290 nan 0.000 0.483 40 L N 0.632 121.993 121.223 0.231 0.000 2.354 40 L HA 0.871 5.211 4.340 -0.000 0.000 0.269 40 L C 0.604 177.538 176.870 0.107 0.000 1.005 40 L CA -0.714 54.236 54.840 0.184 0.000 0.819 40 L CB 2.382 44.563 42.059 0.204 0.000 1.311 40 L HN 0.767 nan 8.230 nan 0.000 0.423 41 G N 0.903 109.740 108.800 0.062 0.000 2.727 41 G HA2 0.704 4.663 3.960 -0.000 0.000 0.289 41 G HA3 0.704 4.663 3.960 -0.000 0.000 0.289 41 G C -1.950 172.934 174.900 -0.028 0.000 1.418 41 G CA -0.425 44.691 45.100 0.026 0.000 0.818 41 G HN 0.629 nan 8.290 nan 0.000 0.486 42 E N -1.309 118.867 120.200 -0.040 0.000 2.367 42 E HA 0.701 5.051 4.350 -0.000 0.000 0.273 42 E C -0.851 175.708 176.600 -0.068 0.000 0.903 42 E CA -1.196 55.160 56.400 -0.074 0.000 0.764 42 E CB 2.390 32.060 29.700 -0.050 0.000 1.252 42 E HN 0.808 nan 8.360 nan 0.000 0.446 43 A N 2.012 124.772 122.820 -0.100 0.000 2.337 43 A HA 0.429 4.749 4.320 -0.000 0.000 0.329 43 A C -0.687 176.888 177.584 -0.014 0.000 1.146 43 A CA -0.715 51.304 52.037 -0.031 0.000 0.800 43 A CB 1.376 20.359 19.000 -0.029 0.000 1.220 43 A HN 0.715 nan 8.150 nan 0.000 0.472 44 D N 0.252 120.609 120.400 -0.070 0.000 2.371 44 D HA 0.527 5.167 4.640 -0.000 0.000 0.242 44 D C 0.685 177.001 176.300 0.027 0.000 1.218 44 D CA 1.716 55.602 54.000 -0.191 0.000 0.945 44 D CB 0.895 41.306 40.800 -0.648 0.000 1.137 44 D HN 1.387 nan 8.370 nan 0.000 0.464 45 G N 0.425 109.255 108.800 0.050 0.000 2.440 45 G HA2 0.013 3.972 3.960 -0.000 0.000 0.684 45 G HA3 0.013 3.972 3.960 -0.000 0.000 0.684 45 G C -2.867 172.116 174.900 0.137 0.000 1.309 45 G CA -0.995 44.243 45.100 0.230 0.000 0.931 45 G HN 0.486 nan 8.290 nan 0.000 0.612 46 P HA 0.280 nan 4.420 nan 0.000 0.266 46 P C -1.876 175.491 177.300 0.111 0.000 1.215 46 P CA -1.053 62.107 63.100 0.100 0.000 0.763 46 P CB 0.775 32.526 31.700 0.086 0.000 0.806 47 P HA -0.182 nan 4.420 nan 0.000 0.215 47 P C 1.394 178.771 177.300 0.129 0.000 1.157 47 P CA 1.541 64.709 63.100 0.114 0.000 0.868 47 P CB 0.038 31.791 31.700 0.089 0.000 0.788 48 E N -1.095 119.166 120.200 0.101 0.000 2.106 48 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 48 E C 2.175 178.838 176.600 0.106 0.000 0.984 48 E CA 0.812 57.269 56.400 0.094 0.000 0.806 48 E CB -1.278 28.463 29.700 0.069 0.000 0.750 48 E HN 0.231 nan 8.360 nan 0.000 0.458 49 C N 0.816 120.180 119.300 0.106 0.000 2.429 49 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 49 C C 2.576 177.660 174.990 0.156 0.000 1.262 49 C CA 0.607 59.692 59.018 0.111 0.000 1.733 49 C CB -0.720 27.075 27.740 0.092 0.000 2.010 49 C HN 0.327 nan 8.230 nan 0.000 0.483 50 M N 0.768 120.483 119.600 0.191 0.000 2.132 50 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 50 M C 2.149 178.647 176.300 0.329 0.000 1.065 50 M CA 1.516 56.988 55.300 0.286 0.000 1.122 50 M CB -1.628 31.178 32.600 0.343 0.000 1.365 50 M HN 0.496 nan 8.290 nan 0.000 0.411 51 K N 0.523 121.090 120.400 0.278 0.000 2.020 51 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 51 K C 1.976 178.606 176.600 0.051 0.000 1.050 51 K CA 1.882 58.276 56.287 0.178 0.000 0.929 51 K CB -0.093 32.501 32.500 0.158 0.000 0.714 51 K HN 0.242 nan 8.250 nan 0.000 0.443 52 A N 0.507 123.374 122.820 0.077 0.000 1.933 52 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 52 A C 2.005 179.603 177.584 0.023 0.000 1.175 52 A CA 1.407 53.467 52.037 0.039 0.000 0.628 52 A CB -0.795 18.239 19.000 0.057 0.000 0.814 52 A HN 0.560 nan 8.150 nan 0.000 0.444 53 F N 1.869 121.774 119.950 -0.075 0.000 2.171 53 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 53 F C 2.559 178.231 175.800 -0.214 0.000 1.090 53 F CA 1.952 59.888 58.000 -0.107 0.000 1.293 53 F CB -0.104 38.858 39.000 -0.063 0.000 1.013 53 F HN 0.302 nan 8.300 nan 0.000 0.486 54 S N -0.998 114.560 115.700 -0.237 0.000 2.555 54 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 54 S C 1.158 175.541 174.600 -0.361 0.000 0.978 54 S CA 0.926 58.798 58.200 -0.546 0.000 0.934 54 S CB -0.464 61.993 63.200 -1.238 0.000 0.766 54 S HN 0.645 nan 8.310 nan 0.000 0.533 55 E N 0.969 121.020 120.200 -0.249 0.000 2.603 55 E HA 0.324 4.673 4.350 -0.000 0.000 0.211 55 E C 0.450 176.952 176.600 -0.163 0.000 0.995 55 E CA -0.371 55.928 56.400 -0.170 0.000 0.990 55 E CB 0.443 30.082 29.700 -0.102 0.000 1.036 55 E HN 0.772 nan 8.360 nan 0.000 0.475 56 I N -1.116 119.318 120.570 -0.227 0.000 3.246 56 I HA 0.177 4.347 4.170 -0.000 0.000 0.280 56 I C 0.346 176.360 176.117 -0.171 0.000 1.239 56 I CA -0.430 60.748 61.300 -0.202 0.000 1.336 56 I CB 0.591 38.420 38.000 -0.284 0.000 1.383 56 I HN -0.244 nan 8.210 nan 0.000 0.617 57 E N 2.117 122.233 120.200 -0.139 0.000 2.242 57 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 57 E C -0.768 175.747 176.600 -0.142 0.000 1.002 57 E CA -0.605 55.723 56.400 -0.121 0.000 0.841 57 E CB 0.765 30.411 29.700 -0.089 0.000 1.109 57 E HN 0.546 nan 8.360 nan 0.000 0.394 58 N N 2.071 120.690 118.700 -0.135 0.000 2.374 58 N HA -0.032 4.708 4.740 -0.000 0.000 0.241 58 N C 0.242 175.662 175.510 -0.149 0.000 1.262 58 N CA 0.549 53.508 53.050 -0.152 0.000 0.880 58 N CB 0.549 38.960 38.487 -0.127 0.000 1.105 58 N HN 0.565 nan 8.380 nan 0.000 0.438 59 E N -0.516 119.562 120.200 -0.204 0.000 2.684 59 E HA 0.041 4.390 4.350 -0.000 0.000 0.204 59 E C -0.452 176.087 176.600 -0.101 0.000 0.900 59 E CA 0.107 56.408 56.400 -0.165 0.000 1.481 59 E CB 0.558 30.145 29.700 -0.188 0.000 1.468 59 E HN 0.848 nan 8.360 nan 0.000 0.778 60 H N -1.798 117.191 119.070 -0.134 0.000 3.001 60 H HA 0.338 4.893 4.556 -0.001 0.000 0.266 60 H C 0.206 175.408 175.328 -0.209 0.000 1.532 60 H CA -0.745 55.203 56.048 -0.167 0.000 1.187 60 H CB 0.799 30.456 29.762 -0.175 0.000 1.881 60 H HN -0.186 nan 8.280 nan 0.000 0.643 61 K N -0.623 119.707 120.400 -0.116 0.000 2.147 61 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 61 K C 0.025 176.333 176.600 -0.487 0.000 1.049 61 K CA 1.720 57.707 56.287 -0.499 0.000 0.936 61 K CB 0.049 31.919 32.500 -1.052 0.000 0.722 61 K HN 0.611 nan 8.250 nan 0.000 0.446 62 W N 0.441 121.845 121.300 0.172 0.000 3.132 62 W HA 0.243 4.903 4.660 0.001 0.000 0.364 62 W C -0.120 176.400 176.519 0.001 0.000 1.129 62 W CA -0.340 57.093 57.345 0.148 0.000 1.815 62 W CB 0.180 29.830 29.460 0.316 0.000 1.099 62 W HN -0.033 nan 8.180 nan 0.000 0.605 63 L N 2.745 123.831 121.223 -0.229 0.000 2.514 63 L HA 0.374 4.714 4.340 -0.000 0.000 0.257 63 L C -0.891 175.794 176.870 -0.309 0.000 1.101 63 L CA 0.050 54.702 54.840 -0.313 0.000 0.911 63 L CB 0.152 41.870 42.059 -0.569 0.000 1.162 63 L HN -0.242 nan 8.230 nan 0.000 0.477 64 N N 2.139 120.722 118.700 -0.194 0.000 2.328 64 N HA 0.264 5.003 4.740 -0.000 0.000 0.299 64 N C -0.835 174.558 175.510 -0.195 0.000 1.179 64 N CA -0.763 52.179 53.050 -0.179 0.000 0.793 64 N CB 1.839 40.245 38.487 -0.135 0.000 1.366 64 N HN 0.494 nan 8.380 nan 0.000 0.493 65 N N 1.556 120.141 118.700 -0.193 0.000 2.412 65 N HA -0.067 4.673 4.740 -0.000 0.000 0.258 65 N C 1.021 176.428 175.510 -0.171 0.000 1.236 65 N CA 0.119 53.038 53.050 -0.218 0.000 0.882 65 N CB 0.724 39.106 38.487 -0.175 0.000 1.066 65 N HN 0.626 nan 8.380 nan 0.000 0.465 66 I N 4.205 124.657 120.570 -0.196 0.000 2.394 66 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 66 I C 1.701 177.801 176.117 -0.028 0.000 1.136 66 I CA 1.215 62.468 61.300 -0.078 0.000 1.425 66 I CB 0.107 38.111 38.000 0.006 0.000 1.079 66 I HN 0.591 nan 8.210 nan 0.000 0.425 67 K N 0.482 120.851 120.400 -0.053 0.000 2.280 67 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 67 K C 1.696 178.290 176.600 -0.010 0.000 1.047 67 K CA 1.183 57.465 56.287 -0.007 0.000 0.942 67 K CB -0.129 32.355 32.500 -0.026 0.000 0.739 67 K HN 0.483 nan 8.250 nan 0.000 0.457 68 E N 0.462 120.640 120.200 -0.036 0.000 2.347 68 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 68 E C 1.773 178.362 176.600 -0.019 0.000 1.008 68 E CA 0.451 56.831 56.400 -0.035 0.000 0.852 68 E CB 0.082 29.748 29.700 -0.057 0.000 0.783 68 E HN 0.326 nan 8.360 nan 0.000 0.505 69 A N 0.903 123.720 122.820 -0.006 0.000 2.119 69 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 69 A C 2.232 179.830 177.584 0.023 0.000 1.153 69 A CA 1.180 53.223 52.037 0.011 0.000 0.692 69 A CB -0.061 18.954 19.000 0.026 0.000 0.799 69 A HN 0.231 nan 8.150 nan 0.000 0.458 70 V N -4.011 115.919 119.914 0.026 0.000 3.572 70 V HA 0.333 4.453 4.120 -0.000 0.000 0.260 70 V C 0.452 176.557 176.094 0.018 0.000 1.324 70 V CA -0.570 61.748 62.300 0.030 0.000 1.068 70 V CB -0.444 31.413 31.823 0.056 0.000 0.837 70 V HN 0.159 nan 8.190 nan 0.000 0.450 71 I N 3.417 123.994 120.570 0.013 0.000 2.741 71 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 71 I C 1.633 177.749 176.117 -0.003 0.000 1.192 71 I CA 1.850 63.153 61.300 0.005 0.000 1.426 71 I CB -0.491 37.507 38.000 -0.003 0.000 1.367 71 I HN 0.645 nan 8.210 nan 0.000 0.563 72 G N 5.937 114.735 108.800 -0.004 0.000 2.176 72 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.253 72 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.253 72 G C 0.459 175.351 174.900 -0.013 0.000 0.979 72 G CA -0.383 44.711 45.100 -0.009 0.000 0.641 72 G HN 0.508 nan 8.290 nan 0.000 0.530 73 R N 0.298 120.791 120.500 -0.013 0.000 2.758 73 R HA 0.542 4.882 4.340 -0.000 0.000 0.265 73 R C -0.961 175.315 176.300 -0.040 0.000 1.016 73 R CA -0.931 55.156 56.100 -0.023 0.000 1.040 73 R CB 0.672 30.962 30.300 -0.018 0.000 1.152 73 R HN 0.201 nan 8.270 nan 0.000 0.503 74 D N 2.352 122.715 120.400 -0.062 0.000 2.316 74 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 74 D C -1.469 174.739 176.300 -0.152 0.000 1.171 74 D CA -2.132 51.812 54.000 -0.092 0.000 0.856 74 D CB 1.317 42.060 40.800 -0.095 0.000 1.090 74 D HN 0.091 nan 8.370 nan 0.000 0.476 75 P HA -0.124 nan 4.420 nan 0.000 0.225 75 P C 1.797 178.777 177.300 -0.534 0.000 1.148 75 P CA 0.308 63.274 63.100 -0.223 0.000 0.779 75 P CB 0.511 32.143 31.700 -0.113 0.000 0.780 76 L N 0.045 120.966 121.223 -0.503 0.000 2.265 76 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 76 L C 0.975 177.267 176.870 -0.963 0.000 1.117 76 L CA 1.232 55.624 54.840 -0.746 0.000 0.782 76 L CB -0.375 41.487 42.059 -0.328 0.000 0.914 76 L HN 0.003 nan 8.230 nan 0.000 0.441 77 E N 0.135 119.981 120.200 -0.590 0.000 2.110 77 E HA -0.013 4.337 4.350 -0.000 0.000 0.300 77 E C 0.661 177.117 176.600 -0.241 0.000 1.278 77 E CA -0.300 55.906 56.400 -0.325 0.000 1.365 77 E CB 0.092 29.704 29.700 -0.147 0.000 1.283 77 E HN 0.309 nan 8.360 nan 0.000 0.490 78 F N 0.635 120.563 119.950 -0.036 0.000 2.102 78 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 78 F C 2.434 178.289 175.800 0.093 0.000 1.105 78 F CA 1.073 59.056 58.000 -0.028 0.000 1.239 78 F CB -0.350 38.596 39.000 -0.089 0.000 0.991 78 F HN 0.175 nan 8.300 nan 0.000 0.474 79 R N 0.256 120.917 120.500 0.269 0.000 2.070 79 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 79 R C 2.498 178.922 176.300 0.207 0.000 1.137 79 R CA 1.380 57.607 56.100 0.212 0.000 0.945 79 R CB -0.947 29.442 30.300 0.149 0.000 0.845 79 R HN 0.309 nan 8.270 nan 0.000 0.430 80 A N 1.218 124.120 122.820 0.136 0.000 1.908 80 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 80 A C 1.746 179.403 177.584 0.122 0.000 1.181 80 A CA 1.853 53.956 52.037 0.110 0.000 0.627 80 A CB -0.745 18.289 19.000 0.056 0.000 0.818 80 A HN 0.439 nan 8.150 nan 0.000 0.445 81 N N -1.976 116.794 118.700 0.116 0.000 2.058 81 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 81 N C 1.777 177.400 175.510 0.187 0.000 1.037 81 N CA 1.527 54.650 53.050 0.122 0.000 0.848 81 N CB -0.369 38.171 38.487 0.088 0.000 1.021 81 N HN 0.605 nan 8.380 nan 0.000 0.422 82 Y N 2.434 122.824 120.300 0.150 0.000 2.053 82 Y HA -0.284 4.265 4.550 -0.001 0.000 0.277 82 Y C 1.999 178.017 175.900 0.197 0.000 1.159 82 Y CA 1.677 59.887 58.100 0.183 0.000 1.125 82 Y CB -0.320 38.247 38.460 0.179 0.000 0.969 82 Y HN 0.073 nan 8.280 nan 0.000 0.492 83 N N 0.291 119.210 118.700 0.365 0.000 2.149 83 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 83 N C 1.976 177.605 175.510 0.198 0.000 1.019 83 N CA 1.581 54.796 53.050 0.274 0.000 0.857 83 N CB -0.511 38.119 38.487 0.239 0.000 0.997 83 N HN 0.424 nan 8.380 nan 0.000 0.426 84 R N 0.271 120.859 120.500 0.147 0.000 2.075 84 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 84 R C 2.196 178.549 176.300 0.089 0.000 1.126 84 R CA 0.898 57.063 56.100 0.108 0.000 0.963 84 R CB -0.003 30.342 30.300 0.076 0.000 0.858 84 R HN 0.193 nan 8.270 nan 0.000 0.435 85 M N -1.016 118.620 119.600 0.060 0.000 2.086 85 M HA -0.208 4.271 4.480 -0.000 0.000 0.261 85 M C 2.018 178.343 176.300 0.041 0.000 1.067 85 M CA 1.619 56.940 55.300 0.034 0.000 1.116 85 M CB -0.508 32.099 32.600 0.012 0.000 1.348 85 M HN 0.197 nan 8.290 nan 0.000 0.407 86 Y N 1.726 121.951 120.300 -0.124 0.000 2.097 86 Y HA -0.316 4.234 4.550 -0.001 0.000 0.282 86 Y C 2.081 178.029 175.900 0.080 0.000 1.152 86 Y CA 2.029 60.092 58.100 -0.061 0.000 1.136 86 Y CB -0.233 38.172 38.460 -0.092 0.000 0.975 86 Y HN 0.252 nan 8.280 nan 0.000 0.498 87 D N -0.890 119.705 120.400 0.324 0.000 2.097 87 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 87 D C 2.229 178.658 176.300 0.215 0.000 0.989 87 D CA 2.255 56.439 54.000 0.308 0.000 0.827 87 D CB -0.887 40.088 40.800 0.292 0.000 0.966 87 D HN 0.539 nan 8.370 nan 0.000 0.456 88 T N -1.586 113.035 114.554 0.113 0.000 3.072 88 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 88 T C 1.581 176.306 174.700 0.040 0.000 1.127 88 T CA 1.455 63.580 62.100 0.041 0.000 1.107 88 T CB -0.337 68.526 68.868 -0.007 0.000 0.910 88 T HN 0.161 nan 8.240 nan 0.000 0.513 89 T N -2.405 112.181 114.554 0.053 0.000 3.132 89 T HA 0.399 4.748 4.350 -0.000 0.000 0.274 89 T C 1.373 176.113 174.700 0.067 0.000 1.011 89 T CA -0.590 61.538 62.100 0.047 0.000 0.899 89 T CB 0.037 68.928 68.868 0.039 0.000 1.089 89 T HN 0.235 nan 8.240 nan 0.000 0.543 90 K N 0.622 121.077 120.400 0.091 0.000 2.077 90 K HA -0.180 4.140 4.320 -0.000 0.000 0.213 90 K C 1.730 178.378 176.600 0.079 0.000 1.051 90 K CA 2.032 58.328 56.287 0.016 0.000 0.929 90 K CB -0.254 32.335 32.500 0.148 0.000 0.715 90 K HN 0.536 nan 8.250 nan 0.000 0.451 91 W N 1.877 123.228 121.300 0.085 0.000 2.392 91 W HA -0.157 4.503 4.660 0.001 0.000 0.279 91 W C 1.394 177.939 176.519 0.044 0.000 1.225 91 W CA 1.511 58.911 57.345 0.091 0.000 1.233 91 W CB 0.143 29.754 29.460 0.251 0.000 1.122 91 W HN 0.143 nan 8.180 nan 0.000 0.561 92 I N -3.440 117.219 120.570 0.148 0.000 4.227 92 I HA 0.388 4.557 4.170 -0.000 0.000 0.334 92 I C 1.266 177.428 176.117 0.074 0.000 1.341 92 I CA 0.415 61.776 61.300 0.103 0.000 1.123 92 I CB -0.438 37.686 38.000 0.206 0.000 1.097 92 I HN -0.206 nan 8.210 nan 0.000 0.399 93 G N 0.903 109.712 108.800 0.015 0.000 3.374 93 G HA2 0.379 4.339 3.960 -0.000 0.000 0.200 93 G HA3 0.379 4.339 3.960 -0.000 0.000 0.200 93 G C 0.603 175.408 174.900 -0.159 0.000 1.801 93 G CA 0.276 45.336 45.100 -0.066 0.000 0.842 93 G HN 0.266 nan 8.290 nan 0.000 0.688 94 M N -2.522 116.905 119.600 -0.289 0.000 2.814 94 M HA -0.197 4.283 4.480 -0.000 0.000 0.150 94 M C 0.070 176.401 176.300 0.052 0.000 0.693 94 M CA 1.684 56.850 55.300 -0.222 0.000 0.575 94 M CB -0.500 31.997 32.600 -0.172 0.000 2.110 94 M HN 0.450 nan 8.290 nan 0.000 0.260 95 R N -0.183 120.311 120.500 -0.009 0.000 2.817 95 R HA 0.676 5.016 4.340 -0.000 0.000 0.268 95 R C 0.444 176.698 176.300 -0.077 0.000 1.027 95 R CA 0.031 56.150 56.100 0.032 0.000 0.928 95 R CB 0.809 31.137 30.300 0.047 0.000 1.228 95 R HN 0.809 nan 8.270 nan 0.000 0.469 96 G N 0.738 109.493 108.800 -0.074 0.000 2.528 96 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.262 96 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.262 96 G C 0.707 175.168 174.900 -0.732 0.000 1.200 96 G CA 0.336 45.282 45.100 -0.258 0.000 0.951 96 G HN 0.567 nan 8.290 nan 0.000 0.566 97 L N 1.141 121.792 121.223 -0.953 0.000 2.079 97 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 97 L C 3.009 179.259 176.870 -1.032 0.000 1.081 97 L CA 3.033 57.032 54.840 -1.401 0.000 0.752 97 L CB -0.868 40.729 42.059 -0.770 0.000 0.896 97 L HN 1.024 nan 8.230 nan 0.000 0.433 98 G N -0.151 108.225 108.800 -0.707 0.000 2.475 98 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.220 98 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.220 98 G C 1.486 176.228 174.900 -0.264 0.000 1.125 98 G CA 1.116 45.879 45.100 -0.561 0.000 0.755 98 G HN 0.386 nan 8.290 nan 0.000 0.565 99 L N -0.187 120.927 121.223 -0.180 0.000 2.217 99 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 99 L C 2.492 179.505 176.870 0.238 0.000 1.107 99 L CA 0.495 55.379 54.840 0.073 0.000 0.783 99 L CB -0.299 41.858 42.059 0.163 0.000 0.919 99 L HN 0.090 nan 8.230 nan 0.000 0.442 100 F N -0.091 119.843 119.950 -0.027 0.000 2.095 100 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 100 F C 2.574 178.405 175.800 0.051 0.000 1.104 100 F CA 0.750 58.748 58.000 -0.002 0.000 1.232 100 F CB -1.749 37.227 39.000 -0.040 0.000 0.987 100 F HN 0.097 nan 8.300 nan 0.000 0.475 101 A N 0.684 123.641 122.820 0.228 0.000 1.877 101 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 101 A C 2.365 180.175 177.584 0.376 0.000 1.186 101 A CA 1.709 53.978 52.037 0.386 0.000 0.620 101 A CB -1.211 17.988 19.000 0.331 0.000 0.822 101 A HN 0.350 nan 8.150 nan 0.000 0.443 102 I N 0.094 120.823 120.570 0.264 0.000 2.208 102 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 102 I C 2.688 178.958 176.117 0.255 0.000 1.097 102 I CA 1.546 62.983 61.300 0.227 0.000 1.363 102 I CB -0.297 37.778 38.000 0.126 0.000 1.051 102 I HN 0.256 nan 8.210 nan 0.000 0.413 103 S N 0.747 116.598 115.700 0.251 0.000 2.359 103 S HA -0.148 4.321 4.470 -0.000 0.000 0.224 103 S C 2.174 176.875 174.600 0.169 0.000 1.035 103 S CA 1.380 59.713 58.200 0.222 0.000 1.018 103 S CB -0.934 62.379 63.200 0.187 0.000 0.876 103 S HN 0.649 nan 8.310 nan 0.000 0.448 104 G N 2.000 110.871 108.800 0.119 0.000 2.491 104 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 104 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 104 G C 1.349 176.286 174.900 0.062 0.000 1.180 104 G CA 1.066 46.171 45.100 0.008 0.000 0.774 104 G HN 0.498 nan 8.290 nan 0.000 0.562 105 I N 0.706 121.365 120.570 0.149 0.000 2.142 105 I HA -0.130 4.040 4.170 -0.000 0.000 0.240 105 I C 2.443 178.689 176.117 0.214 0.000 1.078 105 I CA 1.584 63.000 61.300 0.194 0.000 1.343 105 I CB -0.413 37.741 38.000 0.257 0.000 1.046 105 I HN 0.165 nan 8.210 nan 0.000 0.405 106 D N 0.980 121.538 120.400 0.262 0.000 2.133 106 D HA -0.300 4.339 4.640 -0.000 0.000 0.192 106 D C 2.296 178.823 176.300 0.377 0.000 1.001 106 D CA 1.787 55.992 54.000 0.342 0.000 0.844 106 D CB -0.081 40.966 40.800 0.413 0.000 0.944 106 D HN 0.221 nan 8.370 nan 0.000 0.447 107 M N -0.148 119.619 119.600 0.279 0.000 2.082 107 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 107 M C 2.062 178.497 176.300 0.226 0.000 1.069 107 M CA 2.101 57.538 55.300 0.229 0.000 1.102 107 M CB -0.119 32.549 32.600 0.112 0.000 1.336 107 M HN 0.142 nan 8.290 nan 0.000 0.404 108 A N 0.329 123.256 122.820 0.178 0.000 1.972 108 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 108 A C 1.976 179.666 177.584 0.177 0.000 1.169 108 A CA 1.361 53.493 52.037 0.159 0.000 0.635 108 A CB -0.921 18.158 19.000 0.132 0.000 0.810 108 A HN 0.625 nan 8.150 nan 0.000 0.446 109 L N -2.309 119.033 121.223 0.199 0.000 2.156 109 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 109 L C 2.443 179.434 176.870 0.201 0.000 1.095 109 L CA 1.064 55.999 54.840 0.159 0.000 0.770 109 L CB -0.602 41.539 42.059 0.137 0.000 0.914 109 L HN 0.435 nan 8.230 nan 0.000 0.439 110 Y N 0.077 120.546 120.300 0.282 0.000 2.242 110 Y HA -0.278 4.272 4.550 -0.001 0.000 0.291 110 Y C 2.440 178.395 175.900 0.091 0.000 1.137 110 Y CA 1.691 59.907 58.100 0.194 0.000 1.181 110 Y CB -0.309 38.130 38.460 -0.036 0.000 0.989 110 Y HN 0.216 nan 8.280 nan 0.000 0.527 111 D N -0.138 120.376 120.400 0.191 0.000 2.097 111 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 111 D C 2.086 178.427 176.300 0.069 0.000 0.984 111 D CA 0.908 54.960 54.000 0.087 0.000 0.826 111 D CB -0.270 40.583 40.800 0.088 0.000 0.973 111 D HN 0.198 nan 8.370 nan 0.000 0.460 112 L N 0.553 121.830 121.223 0.090 0.000 2.005 112 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 112 L C 2.190 179.078 176.870 0.030 0.000 1.072 112 L CA 2.318 57.190 54.840 0.052 0.000 0.744 112 L CB -1.173 40.924 42.059 0.065 0.000 0.895 112 L HN 0.055 nan 8.230 nan 0.000 0.433 113 A N -0.385 122.464 122.820 0.048 0.000 1.902 113 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 113 A C 2.350 179.963 177.584 0.048 0.000 1.181 113 A CA 1.616 53.669 52.037 0.026 0.000 0.623 113 A CB -1.686 17.316 19.000 0.003 0.000 0.818 113 A HN 0.562 nan 8.150 nan 0.000 0.443 114 G N -0.257 108.589 108.800 0.076 0.000 2.440 114 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 114 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 114 G C 1.674 176.572 174.900 -0.004 0.000 1.154 114 G CA 1.208 46.326 45.100 0.031 0.000 0.767 114 G HN 0.602 nan 8.290 nan 0.000 0.552 115 K N 0.052 120.445 120.400 -0.012 0.000 2.097 115 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 115 K C 2.731 179.312 176.600 -0.031 0.000 1.050 115 K CA 1.102 57.368 56.287 -0.035 0.000 0.938 115 K CB -0.152 32.309 32.500 -0.066 0.000 0.718 115 K HN 0.360 nan 8.250 nan 0.000 0.442 116 Q N 0.501 120.288 119.800 -0.023 0.000 2.084 116 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 116 Q C 1.908 177.898 176.000 -0.017 0.000 0.978 116 Q CA 1.173 56.963 55.803 -0.022 0.000 0.844 116 Q CB -0.019 28.705 28.738 -0.023 0.000 0.898 116 Q HN 0.322 nan 8.270 nan 0.000 0.426 117 L N -0.990 120.227 121.223 -0.010 0.000 2.567 117 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 117 L C 0.971 177.837 176.870 -0.008 0.000 1.119 117 L CA 0.270 55.106 54.840 -0.006 0.000 0.871 117 L CB 0.077 42.139 42.059 0.004 0.000 1.036 117 L HN 0.373 nan 8.230 nan 0.000 0.459 118 G N 1.527 110.319 108.800 -0.013 0.000 2.225 118 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 118 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 118 G C -0.007 174.881 174.900 -0.020 0.000 1.060 118 G CA 0.330 45.420 45.100 -0.015 0.000 0.833 118 G HN 0.309 nan 8.290 nan 0.000 0.498 119 V N -3.233 116.664 119.914 -0.028 0.000 2.789 119 V HA 0.928 5.047 4.120 -0.000 0.000 0.311 119 V C -2.229 173.807 176.094 -0.096 0.000 1.073 119 V CA -2.650 59.617 62.300 -0.056 0.000 0.921 119 V CB 2.535 34.333 31.823 -0.042 0.000 1.009 119 V HN 0.104 nan 8.190 nan 0.000 0.426 120 P HA 0.138 nan 4.420 nan 0.000 0.267 120 P C 0.759 177.900 177.300 -0.266 0.000 1.200 120 P CA 0.592 63.547 63.100 -0.240 0.000 0.772 120 P CB 1.206 32.559 31.700 -0.577 0.000 0.855 121 A N 3.173 125.848 122.820 -0.242 0.000 2.015 121 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 121 A C 1.925 179.550 177.584 0.068 0.000 1.163 121 A CA 1.463 53.416 52.037 -0.140 0.000 0.646 121 A CB -1.715 17.080 19.000 -0.343 0.000 0.806 121 A HN 0.703 nan 8.150 nan 0.000 0.448 122 Y N -0.691 119.824 120.300 0.359 0.000 2.333 122 Y HA -0.033 4.517 4.550 -0.001 0.000 0.290 122 Y C 1.859 177.829 175.900 0.117 0.000 1.144 122 Y CA 1.200 59.432 58.100 0.220 0.000 1.228 122 Y CB -0.553 38.006 38.460 0.164 0.000 0.985 122 Y HN 0.139 nan 8.280 nan 0.000 0.542 123 K N 0.786 121.206 120.400 0.034 0.000 2.097 123 K HA -0.014 4.305 4.320 -0.000 0.000 0.205 123 K C 1.842 178.509 176.600 0.111 0.000 1.050 123 K CA 1.452 57.785 56.287 0.077 0.000 0.938 123 K CB -0.249 32.222 32.500 -0.048 0.000 0.718 123 K HN 0.401 nan 8.250 nan 0.000 0.442 124 L N 0.306 121.601 121.223 0.120 0.000 2.465 124 L HA -0.020 4.320 4.340 -0.000 0.000 0.224 124 L C 1.780 178.745 176.870 0.159 0.000 1.145 124 L CA 0.550 55.509 54.840 0.199 0.000 0.834 124 L CB -0.138 42.095 42.059 0.291 0.000 0.944 124 L HN 0.196 nan 8.230 nan 0.000 0.451 125 M N -0.893 118.776 119.600 0.115 0.000 2.493 125 M HA 0.205 4.684 4.480 -0.000 0.000 0.244 125 M C 1.274 177.623 176.300 0.081 0.000 1.182 125 M CA 0.502 55.838 55.300 0.061 0.000 0.981 125 M CB 0.612 33.227 32.600 0.026 0.000 1.551 125 M HN 0.339 nan 8.290 nan 0.000 0.476 126 G N -0.007 108.854 108.800 0.102 0.000 2.259 126 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 126 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 126 G C 0.415 175.365 174.900 0.084 0.000 1.001 126 G CA -0.356 44.793 45.100 0.082 0.000 0.627 126 G HN 0.948 nan 8.290 nan 0.000 0.501 127 G N -0.619 108.258 108.800 0.128 0.000 2.650 127 G HA2 0.497 4.457 3.960 -0.000 0.000 0.686 127 G HA3 0.497 4.457 3.960 -0.000 0.000 0.686 127 G C 0.130 175.082 174.900 0.087 0.000 1.205 127 G CA 0.841 46.036 45.100 0.159 0.000 0.781 127 G HN 2.149 nan 8.290 nan 0.000 0.648 128 A N 0.401 123.256 122.820 0.057 0.000 2.488 128 A HA 0.607 4.927 4.320 -0.000 0.000 0.249 128 A C 0.959 178.489 177.584 -0.091 0.000 1.083 128 A CA 1.081 53.043 52.037 -0.124 0.000 0.768 128 A CB 0.409 19.220 19.000 -0.316 0.000 1.017 128 A HN 0.867 nan 8.150 nan 0.000 0.496 129 Q N 0.343 120.082 119.800 -0.102 0.000 2.093 129 Q HA 0.127 4.467 4.340 -0.000 0.000 0.217 129 Q C -0.504 175.454 176.000 -0.070 0.000 0.785 129 Q CA 0.063 55.814 55.803 -0.087 0.000 1.038 129 Q CB 0.520 29.197 28.738 -0.102 0.000 1.190 129 Q HN 0.873 nan 8.270 nan 0.000 0.468 130 K N -2.303 118.042 120.400 -0.091 0.000 2.480 130 K HA 0.751 5.071 4.320 -0.000 0.000 0.258 130 K C 0.212 176.753 176.600 -0.098 0.000 0.990 130 K CA -0.447 55.792 56.287 -0.079 0.000 0.857 130 K CB 1.211 33.669 32.500 -0.071 0.000 1.384 130 K HN -0.128 nan 8.250 nan 0.000 0.446 131 A N 0.734 123.507 122.820 -0.078 0.000 1.929 131 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 131 A C 0.468 177.999 177.584 -0.089 0.000 1.176 131 A CA 1.239 53.230 52.037 -0.077 0.000 0.628 131 A CB -0.201 18.766 19.000 -0.055 0.000 0.816 131 A HN 0.683 nan 8.150 nan 0.000 0.444 132 Q N -1.825 117.925 119.800 -0.084 0.000 2.416 132 Q HA 0.552 4.891 4.340 -0.000 0.000 0.281 132 Q C -1.866 174.082 176.000 -0.087 0.000 1.067 132 Q CA -0.801 54.952 55.803 -0.083 0.000 0.809 132 Q CB 2.327 31.031 28.738 -0.057 0.000 1.418 132 Q HN 0.339 nan 8.270 nan 0.000 0.411 133 L N 1.347 122.513 121.223 -0.096 0.000 2.261 133 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 133 L C -0.905 175.922 176.870 -0.072 0.000 1.059 133 L CA 0.441 55.225 54.840 -0.092 0.000 0.816 133 L CB 0.984 42.972 42.059 -0.117 0.000 1.191 133 L HN 0.510 nan 8.230 nan 0.000 0.431 134 T N 6.607 121.139 114.554 -0.036 0.000 3.042 134 T HA 0.419 4.769 4.350 -0.000 0.000 0.356 134 T C -2.473 172.250 174.700 0.038 0.000 1.233 134 T CA -1.093 61.020 62.100 0.021 0.000 1.038 134 T CB 0.753 69.663 68.868 0.070 0.000 1.089 134 T HN 0.375 nan 8.240 nan 0.000 0.531 135 P HA 0.267 nan 4.420 nan 0.000 0.276 135 P C -0.906 176.091 177.300 -0.506 0.000 1.252 135 P CA -0.718 62.136 63.100 -0.410 0.000 0.802 135 P CB 0.351 31.538 31.700 -0.854 0.000 1.035 136 Y N -0.720 119.252 120.300 -0.546 0.000 2.334 136 Y HA 0.679 5.229 4.550 -0.000 0.000 0.328 136 Y C -1.148 174.409 175.900 -0.572 0.000 1.130 136 Y CA -1.311 56.398 58.100 -0.652 0.000 1.163 136 Y CB 0.393 38.445 38.460 -0.680 0.000 1.207 136 Y HN 0.081 nan 8.280 nan 0.000 0.471 137 F N 1.985 121.974 119.950 0.065 0.000 2.415 137 F HA 0.399 4.926 4.527 0.000 0.000 0.348 137 F C 0.302 176.170 175.800 0.114 0.000 1.119 137 F CA -0.819 57.232 58.000 0.085 0.000 1.069 137 F CB 1.673 40.710 39.000 0.062 0.000 1.124 137 F HN 0.527 nan 8.300 nan 0.000 0.472 138 T N 5.435 120.191 114.554 0.337 0.000 2.814 138 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 138 T C -0.065 174.860 174.700 0.375 0.000 0.956 138 T CA -0.245 62.075 62.100 0.367 0.000 1.123 138 T CB 0.055 69.180 68.868 0.429 0.000 0.902 138 T HN 0.314 nan 8.240 nan 0.000 0.528 139 L N 4.346 125.754 121.223 0.308 0.000 2.298 139 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 139 L C -0.892 176.262 176.870 0.473 0.000 1.013 139 L CA -1.001 54.054 54.840 0.358 0.000 0.824 139 L CB 0.824 43.056 42.059 0.287 0.000 1.221 139 L HN 0.634 nan 8.230 nan 0.000 0.418 140 Y N 5.898 126.362 120.300 0.273 0.000 2.338 140 Y HA 0.510 5.059 4.550 -0.001 0.000 0.333 140 Y C -2.354 173.641 175.900 0.159 0.000 0.968 140 Y CA -1.862 56.306 58.100 0.114 0.000 1.123 140 Y CB 2.182 40.587 38.460 -0.092 0.000 1.165 140 Y HN 0.355 nan 8.280 nan 0.000 0.452 141 P HA 0.132 nan 4.420 nan 0.000 0.281 141 P C -0.873 176.483 177.300 0.094 0.000 1.249 141 P CA -0.470 62.513 63.100 -0.196 0.000 0.810 141 P CB 1.841 33.178 31.700 -0.605 0.000 1.008 142 S N 1.312 117.092 115.700 0.132 0.000 2.400 142 S HA 0.468 4.938 4.470 -0.000 0.000 0.295 142 S C -0.077 174.550 174.600 0.044 0.000 1.113 142 S CA -0.442 57.836 58.200 0.130 0.000 1.064 142 S CB -1.234 61.987 63.200 0.034 0.000 0.990 142 S HN 0.350 nan 8.310 nan 0.000 0.502 143 V N 2.172 122.118 119.914 0.052 0.000 3.159 143 V HA 0.972 5.092 4.120 -0.000 0.000 0.308 143 V C 0.094 176.211 176.094 0.038 0.000 1.190 143 V CA -1.211 61.097 62.300 0.014 0.000 1.037 143 V CB 0.974 32.778 31.823 -0.032 0.000 1.060 143 V HN 0.855 nan 8.190 nan 0.000 0.437 144 A N 1.125 123.959 122.820 0.022 0.000 2.366 144 A HA 0.834 5.154 4.320 -0.000 0.000 0.249 144 A C 0.761 178.361 177.584 0.027 0.000 1.084 144 A CA 0.154 52.208 52.037 0.028 0.000 0.794 144 A CB 0.177 19.187 19.000 0.016 0.000 1.034 144 A HN 2.392 nan 8.150 nan 0.000 0.491 145 A N 0.018 122.858 122.820 0.033 0.000 2.445 145 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 145 A C 1.205 178.794 177.584 0.009 0.000 1.075 145 A CA 1.359 53.412 52.037 0.025 0.000 0.777 145 A CB -0.885 18.134 19.000 0.031 0.000 1.013 145 A HN 2.550 nan 8.150 nan 0.000 0.493 146 D N -1.344 119.055 120.400 -0.002 0.000 3.006 146 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 146 D C 0.589 176.879 176.300 -0.016 0.000 1.075 146 D CA 1.425 55.419 54.000 -0.011 0.000 1.000 146 D CB -2.122 38.675 40.800 -0.004 0.000 1.097 146 D HN 2.348 nan 8.370 nan 0.000 0.426 147 A N 0.478 123.288 122.820 -0.018 0.000 2.462 147 A HA 0.610 4.930 4.320 -0.000 0.000 0.243 147 A C 1.350 178.911 177.584 -0.038 0.000 1.076 147 A CA 0.938 52.961 52.037 -0.022 0.000 0.773 147 A CB 0.194 19.180 19.000 -0.022 0.000 1.010 147 A HN 1.648 nan 8.150 nan 0.000 0.493 148 T N 0.732 115.268 114.554 -0.029 0.000 2.813 148 T HA 0.341 4.691 4.350 -0.000 0.000 0.297 148 T C 1.280 175.949 174.700 -0.052 0.000 1.036 148 T CA -0.345 61.731 62.100 -0.039 0.000 1.044 148 T CB 0.271 69.129 68.868 -0.017 0.000 0.993 148 T HN 0.411 nan 8.240 nan 0.000 0.535 149 L N 0.825 121.998 121.223 -0.083 0.000 2.079 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 149 L C 3.161 180.074 176.870 0.071 0.000 1.081 149 L CA 1.505 56.277 54.840 -0.113 0.000 0.752 149 L CB -0.814 41.136 42.059 -0.182 0.000 0.896 149 L HN 0.865 nan 8.230 nan 0.000 0.433 150 S N -0.296 115.441 115.700 0.061 0.000 2.368 150 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 150 S C 1.841 176.487 174.600 0.077 0.000 1.029 150 S CA 1.304 59.554 58.200 0.083 0.000 0.988 150 S CB -0.065 63.167 63.200 0.053 0.000 0.838 150 S HN 0.429 nan 8.310 nan 0.000 0.462 151 E N 0.257 120.484 120.200 0.046 0.000 2.153 151 E HA -0.084 4.265 4.350 -0.000 0.000 0.194 151 E C 1.895 178.523 176.600 0.047 0.000 0.988 151 E CA 1.246 57.667 56.400 0.035 0.000 0.811 151 E CB -0.141 29.566 29.700 0.013 0.000 0.746 151 E HN 0.570 nan 8.360 nan 0.000 0.466 152 I N 0.098 120.711 120.570 0.070 0.000 2.333 152 I HA -0.206 3.964 4.170 -0.000 0.000 0.246 152 I C 2.251 178.511 176.117 0.240 0.000 1.106 152 I CA 0.475 61.834 61.300 0.098 0.000 1.411 152 I CB -0.121 37.941 38.000 0.103 0.000 1.082 152 I HN -0.022 nan 8.210 nan 0.000 0.420 153 V N 0.896 120.998 119.914 0.313 0.000 2.282 153 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 153 V C 2.543 178.743 176.094 0.177 0.000 1.057 153 V CA 1.835 64.296 62.300 0.268 0.000 1.032 153 V CB -0.645 31.289 31.823 0.184 0.000 0.645 153 V HN 0.410 nan 8.190 nan 0.000 0.447 154 E N 0.229 120.498 120.200 0.116 0.000 2.110 154 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 154 E C 2.330 178.969 176.600 0.065 0.000 0.988 154 E CA 1.533 57.978 56.400 0.075 0.000 0.804 154 E CB -0.572 29.159 29.700 0.051 0.000 0.745 154 E HN 0.599 nan 8.360 nan 0.000 0.458 155 A N 0.026 122.873 122.820 0.044 0.000 2.015 155 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 155 A C 1.894 179.469 177.584 -0.016 0.000 1.163 155 A CA 0.927 52.958 52.037 -0.010 0.000 0.646 155 A CB -0.585 18.371 19.000 -0.074 0.000 0.806 155 A HN 0.202 nan 8.150 nan 0.000 0.448 156 Y N 0.340 120.656 120.300 0.027 0.000 2.314 156 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 156 Y C 2.282 178.181 175.900 -0.001 0.000 1.129 156 Y CA 1.387 59.492 58.100 0.009 0.000 1.201 156 Y CB -0.083 38.363 38.460 -0.022 0.000 0.999 156 Y HN 0.280 nan 8.280 nan 0.000 0.541 157 K N -0.159 120.333 120.400 0.153 0.000 2.044 157 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 157 K C -0.602 176.041 176.600 0.071 0.000 1.049 157 K CA 1.896 58.234 56.287 0.085 0.000 0.927 157 K CB -1.405 31.128 32.500 0.055 0.000 0.713 157 K HN 0.300 nan 8.250 nan 0.000 0.443 158 P HA -0.109 nan 4.420 nan 0.000 0.221 158 P C 1.406 178.765 177.300 0.099 0.000 1.150 158 P CA 1.131 64.273 63.100 0.070 0.000 0.800 158 P CB 0.023 31.759 31.700 0.060 0.000 0.787 159 L N -0.791 120.505 121.223 0.121 0.000 2.027 159 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 159 L C 2.717 179.620 176.870 0.055 0.000 1.074 159 L CA 1.332 56.258 54.840 0.143 0.000 0.745 159 L CB -0.799 41.362 42.059 0.170 0.000 0.898 159 L HN -0.161 nan 8.230 nan 0.000 0.433 160 I N -0.184 120.414 120.570 0.047 0.000 2.286 160 I HA -0.256 3.913 4.170 -0.000 0.000 0.248 160 I C 2.718 178.825 176.117 -0.017 0.000 1.115 160 I CA 1.120 62.401 61.300 -0.031 0.000 1.392 160 I CB -0.401 37.569 38.000 -0.049 0.000 1.065 160 I HN 0.185 nan 8.210 nan 0.000 0.418 161 A N 0.297 123.129 122.820 0.020 0.000 1.930 161 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 161 A C 2.348 179.959 177.584 0.045 0.000 1.175 161 A CA 1.492 53.543 52.037 0.023 0.000 0.627 161 A CB -0.404 18.613 19.000 0.028 0.000 0.815 161 A HN 0.289 nan 8.150 nan 0.000 0.443 162 K N -0.412 120.043 120.400 0.092 0.000 2.097 162 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 162 K C 2.179 178.894 176.600 0.190 0.000 1.050 162 K CA 0.962 57.341 56.287 0.153 0.000 0.938 162 K CB -0.247 32.406 32.500 0.254 0.000 0.718 162 K HN 0.419 nan 8.250 nan 0.000 0.442 163 A N 1.484 124.381 122.820 0.128 0.000 1.877 163 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 163 A C 1.821 179.408 177.584 0.005 0.000 1.186 163 A CA 1.606 53.656 52.037 0.021 0.000 0.620 163 A CB -0.339 18.527 19.000 -0.223 0.000 0.822 163 A HN 0.234 nan 8.150 nan 0.000 0.443 164 K N -0.464 119.932 120.400 -0.007 0.000 2.113 164 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 164 K C 2.028 178.629 176.600 0.002 0.000 1.047 164 K CA 1.398 57.681 56.287 -0.006 0.000 0.928 164 K CB -0.133 32.361 32.500 -0.010 0.000 0.716 164 K HN 0.472 nan 8.250 nan 0.000 0.446 165 E N 0.578 120.785 120.200 0.011 0.000 2.110 165 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 165 E C 1.635 178.226 176.600 -0.016 0.000 0.988 165 E CA 0.859 57.260 56.400 0.002 0.000 0.804 165 E CB 0.237 29.942 29.700 0.008 0.000 0.745 165 E HN 0.195 nan 8.360 nan 0.000 0.458 166 R N -0.537 119.948 120.500 -0.025 0.000 2.313 166 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 166 R C 1.143 177.415 176.300 -0.046 0.000 0.958 166 R CA 0.670 56.728 56.100 -0.070 0.000 1.047 166 R CB -0.077 30.129 30.300 -0.157 0.000 0.955 166 R HN 0.219 nan 8.270 nan 0.000 0.481 167 G N 1.247 110.039 108.800 -0.014 0.000 2.221 167 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 167 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 167 G C 0.317 175.242 174.900 0.042 0.000 1.041 167 G CA 0.279 45.385 45.100 0.010 0.000 0.807 167 G HN 0.577 nan 8.290 nan 0.000 0.502 168 A N -0.518 122.331 122.820 0.048 0.000 2.511 168 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 168 A C 1.457 179.103 177.584 0.103 0.000 1.069 168 A CA 0.827 52.952 52.037 0.147 0.000 0.763 168 A CB 0.420 19.511 19.000 0.151 0.000 1.001 168 A HN 0.232 nan 8.150 nan 0.000 0.498 169 K N 0.583 121.056 120.400 0.121 0.000 2.365 169 K HA 0.321 4.640 4.320 -0.000 0.000 0.197 169 K C 0.379 176.937 176.600 -0.070 0.000 1.042 169 K CA 1.229 57.559 56.287 0.073 0.000 0.987 169 K CB -0.204 32.416 32.500 0.199 0.000 0.779 169 K HN 0.968 nan 8.250 nan 0.000 0.484 170 A N 0.213 122.934 122.820 -0.164 0.000 2.582 170 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 170 A C -1.172 176.284 177.584 -0.214 0.000 1.059 170 A CA -0.705 51.104 52.037 -0.380 0.000 0.705 170 A CB 1.126 19.514 19.000 -1.020 0.000 1.279 170 A HN -0.034 nan 8.150 nan 0.000 0.404 171 V N -1.073 118.700 119.914 -0.234 0.000 3.049 171 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 171 V C -0.710 175.263 176.094 -0.201 0.000 1.148 171 V CA -0.914 61.316 62.300 -0.116 0.000 0.990 171 V CB 1.807 33.555 31.823 -0.126 0.000 1.039 171 V HN 1.104 nan 8.190 nan 0.000 0.430 172 K N 2.151 122.514 120.400 -0.061 0.000 2.182 172 K HA 0.824 5.144 4.320 -0.000 0.000 0.262 172 K C -0.622 175.953 176.600 -0.042 0.000 0.957 172 K CA -0.553 55.671 56.287 -0.106 0.000 0.842 172 K CB 1.986 34.517 32.500 0.053 0.000 1.099 172 K HN 1.177 nan 8.250 nan 0.000 0.438 173 V N -0.079 119.761 119.914 -0.123 0.000 3.103 173 V HA 0.705 4.825 4.120 -0.000 0.000 0.318 173 V C -0.746 175.372 176.094 0.040 0.000 1.114 173 V CA -0.836 61.383 62.300 -0.134 0.000 1.020 173 V CB 1.515 33.005 31.823 -0.555 0.000 1.085 173 V HN 0.874 nan 8.190 nan 0.000 0.446 174 C N 1.717 121.128 119.300 0.185 0.000 2.634 174 C HA 0.650 5.109 4.460 -0.000 0.000 0.313 174 C C 0.032 175.189 174.990 0.278 0.000 1.198 174 C CA -0.585 58.562 59.018 0.216 0.000 1.605 174 C CB 1.136 29.012 27.740 0.227 0.000 2.196 174 C HN 0.835 nan 8.230 nan 0.000 0.486 175 I N 4.108 124.818 120.570 0.232 0.000 2.287 175 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 175 I C -0.053 176.102 176.117 0.064 0.000 1.069 175 I CA -0.093 61.315 61.300 0.180 0.000 1.237 175 I CB 0.103 38.184 38.000 0.135 0.000 1.418 175 I HN 0.441 nan 8.210 nan 0.000 0.481 176 I N 8.168 128.746 120.570 0.014 0.000 2.821 176 I HA 0.016 4.186 4.170 -0.000 0.000 0.294 176 I C -1.861 174.239 176.117 -0.030 0.000 1.210 176 I CA -1.773 59.525 61.300 -0.004 0.000 1.430 176 I CB -0.750 37.214 38.000 -0.059 0.000 1.356 176 I HN 0.228 nan 8.210 nan 0.000 0.563 177 P HA 0.090 nan 4.420 nan 0.000 0.264 177 P C -0.163 177.107 177.300 -0.050 0.000 1.193 177 P CA 0.246 63.332 63.100 -0.024 0.000 0.763 177 P CB 0.320 32.031 31.700 0.017 0.000 0.810 178 N N 2.233 120.882 118.700 -0.086 0.000 3.321 178 N HA 0.005 4.745 4.740 -0.000 0.000 0.217 178 N C -0.307 175.140 175.510 -0.106 0.000 1.405 178 N CA -0.260 52.736 53.050 -0.090 0.000 0.799 178 N CB 0.440 38.859 38.487 -0.113 0.000 1.619 178 N HN 0.214 nan 8.380 nan 0.000 0.648 179 D N 2.003 122.352 120.400 -0.084 0.000 2.349 179 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 179 D C 0.572 176.829 176.300 -0.072 0.000 1.029 179 D CA 0.469 54.417 54.000 -0.088 0.000 0.879 179 D CB 0.218 40.977 40.800 -0.068 0.000 0.906 179 D HN 0.452 nan 8.370 nan 0.000 0.528 180 K N -0.174 120.187 120.400 -0.065 0.000 2.551 180 K HA 0.166 4.486 4.320 -0.000 0.000 0.192 180 K C -0.248 176.316 176.600 -0.059 0.000 1.027 180 K CA 0.021 56.276 56.287 -0.054 0.000 1.059 180 K CB 0.742 33.215 32.500 -0.045 0.000 0.831 180 K HN 0.026 nan 8.250 nan 0.000 0.508 181 V N 1.138 121.007 119.914 -0.076 0.000 2.638 181 V HA 0.145 4.265 4.120 -0.000 0.000 0.306 181 V C -0.382 175.671 176.094 -0.069 0.000 1.052 181 V CA -0.809 61.446 62.300 -0.075 0.000 0.885 181 V CB 2.030 33.793 31.823 -0.101 0.000 0.999 181 V HN 0.281 nan 8.190 nan 0.000 0.424 182 S N 3.087 118.763 115.700 -0.041 0.000 2.645 182 S HA 0.254 4.723 4.470 -0.000 0.000 0.266 182 S C 0.633 175.247 174.600 0.024 0.000 1.258 182 S CA -0.254 57.930 58.200 -0.026 0.000 0.990 182 S CB 1.163 64.347 63.200 -0.026 0.000 0.967 182 S HN 0.704 nan 8.310 nan 0.000 0.556 183 D N 0.585 121.026 120.400 0.069 0.000 2.149 183 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 183 D C 1.729 178.223 176.300 0.323 0.000 0.972 183 D CA 0.962 55.107 54.000 0.241 0.000 0.835 183 D CB -0.256 40.762 40.800 0.363 0.000 0.966 183 D HN 0.573 nan 8.370 nan 0.000 0.476 184 K N 1.559 122.120 120.400 0.269 0.000 2.074 184 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 184 K C 1.700 178.410 176.600 0.183 0.000 1.048 184 K CA 1.431 57.904 56.287 0.310 0.000 0.926 184 K CB -0.317 32.306 32.500 0.206 0.000 0.713 184 K HN 0.164 nan 8.250 nan 0.000 0.444 185 E N -0.324 119.946 120.200 0.116 0.000 2.106 185 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 185 E C 1.880 178.548 176.600 0.113 0.000 0.984 185 E CA 0.916 57.367 56.400 0.085 0.000 0.806 185 E CB -0.069 29.649 29.700 0.030 0.000 0.750 185 E HN 0.203 nan 8.360 nan 0.000 0.458 186 I N 0.689 121.334 120.570 0.125 0.000 2.226 186 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 186 I C 2.347 178.594 176.117 0.216 0.000 1.100 186 I CA 0.962 62.373 61.300 0.185 0.000 1.374 186 I CB -1.002 37.107 38.000 0.182 0.000 1.057 186 I HN 0.023 nan 8.210 nan 0.000 0.413 187 V N 1.481 121.486 119.914 0.153 0.000 2.287 187 V HA -0.293 3.826 4.120 -0.000 0.000 0.248 187 V C 2.839 178.972 176.094 0.064 0.000 1.053 187 V CA 1.988 64.324 62.300 0.060 0.000 1.027 187 V CB -1.123 30.704 31.823 0.007 0.000 0.646 187 V HN 0.471 nan 8.190 nan 0.000 0.447 188 A N -1.002 121.876 122.820 0.097 0.000 1.933 188 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 188 A C 2.162 179.813 177.584 0.111 0.000 1.175 188 A CA 2.118 54.207 52.037 0.085 0.000 0.628 188 A CB -0.778 18.276 19.000 0.089 0.000 0.814 188 A HN 0.686 nan 8.150 nan 0.000 0.444 189 Y N 0.535 120.841 120.300 0.009 0.000 2.145 189 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 189 Y C 1.855 177.743 175.900 -0.020 0.000 1.145 189 Y CA 1.896 59.997 58.100 0.002 0.000 1.148 189 Y CB -0.323 38.146 38.460 0.015 0.000 0.981 189 Y HN 0.199 nan 8.280 nan 0.000 0.507 190 L N -0.310 120.847 121.223 -0.111 0.000 2.156 190 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 190 L C 2.670 179.419 176.870 -0.202 0.000 1.095 190 L CA 1.020 55.706 54.840 -0.255 0.000 0.770 190 L CB -0.477 41.540 42.059 -0.070 0.000 0.914 190 L HN 0.137 nan 8.230 nan 0.000 0.439 191 R N 0.043 120.479 120.500 -0.106 0.000 2.073 191 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 191 R C 2.208 178.445 176.300 -0.105 0.000 1.134 191 R CA 1.497 57.548 56.100 -0.082 0.000 0.952 191 R CB -0.215 30.070 30.300 -0.026 0.000 0.850 191 R HN 0.373 nan 8.270 nan 0.000 0.433 192 E N 0.820 120.963 120.200 -0.096 0.000 2.085 192 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 192 E C 2.030 178.528 176.600 -0.171 0.000 0.994 192 E CA 1.073 57.417 56.400 -0.094 0.000 0.801 192 E CB -0.004 29.671 29.700 -0.040 0.000 0.743 192 E HN 0.275 nan 8.360 nan 0.000 0.453 193 L N 0.257 121.308 121.223 -0.287 0.000 2.083 193 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 193 L C 2.769 179.439 176.870 -0.333 0.000 1.083 193 L CA 1.049 55.674 54.840 -0.359 0.000 0.752 193 L CB -0.377 41.349 42.059 -0.555 0.000 0.899 193 L HN 0.085 nan 8.230 nan 0.000 0.433 194 R N 0.850 121.152 120.500 -0.331 0.000 2.081 194 R HA -0.188 4.151 4.340 -0.000 0.000 0.235 194 R C 1.979 178.039 176.300 -0.401 0.000 1.131 194 R CA 1.629 57.475 56.100 -0.422 0.000 0.960 194 R CB -0.420 29.608 30.300 -0.453 0.000 0.856 194 R HN 0.346 nan 8.270 nan 0.000 0.436 195 E N -0.621 119.440 120.200 -0.231 0.000 2.070 195 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 195 E C 1.847 178.361 176.600 -0.144 0.000 1.004 195 E CA 1.871 58.193 56.400 -0.129 0.000 0.805 195 E CB -0.051 29.618 29.700 -0.051 0.000 0.744 195 E HN 0.188 nan 8.360 nan 0.000 0.451 196 V N 0.967 120.786 119.914 -0.158 0.000 2.358 196 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 196 V C 2.181 178.180 176.094 -0.159 0.000 1.047 196 V CA 1.403 63.626 62.300 -0.129 0.000 1.035 196 V CB -0.304 31.448 31.823 -0.118 0.000 0.658 196 V HN 0.251 nan 8.190 nan 0.000 0.452 197 I N -0.398 120.029 120.570 -0.239 0.000 2.439 197 I HA 0.181 4.351 4.170 -0.000 0.000 0.251 197 I C 1.461 177.430 176.117 -0.247 0.000 1.139 197 I CA 1.009 62.161 61.300 -0.246 0.000 1.438 197 I CB -0.528 37.288 38.000 -0.308 0.000 1.085 197 I HN 0.520 nan 8.210 nan 0.000 0.427 198 G N 0.054 108.652 108.800 -0.336 0.000 2.693 198 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 198 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 198 G C -0.582 174.028 174.900 -0.483 0.000 1.354 198 G CA -0.090 44.828 45.100 -0.305 0.000 0.873 198 G HN 0.331 nan 8.290 nan 0.000 0.562 199 W N -0.288 120.995 121.300 -0.028 0.000 2.966 199 W HA 0.469 5.128 4.660 -0.001 0.000 0.406 199 W C 0.950 177.462 176.519 -0.013 0.000 1.027 199 W CA 0.172 57.504 57.345 -0.022 0.000 1.930 199 W CB 0.746 30.195 29.460 -0.017 0.000 1.144 199 W HN 0.401 nan 8.180 nan 0.000 0.626 200 D N 0.091 120.552 120.400 0.103 0.000 2.431 200 D HA 0.201 4.841 4.640 -0.000 0.000 0.213 200 D C 0.491 176.809 176.300 0.030 0.000 1.130 200 D CA 0.527 54.572 54.000 0.075 0.000 0.834 200 D CB 0.334 41.169 40.800 0.059 0.000 0.985 200 D HN 0.092 nan 8.370 nan 0.000 0.504 201 M N 0.491 120.079 119.600 -0.020 0.000 2.464 201 M HA 0.238 4.718 4.480 -0.000 0.000 0.308 201 M C -0.761 175.483 176.300 -0.092 0.000 1.127 201 M CA -0.837 54.428 55.300 -0.059 0.000 0.913 201 M CB 2.779 35.319 32.600 -0.100 0.000 1.689 201 M HN -0.340 nan 8.290 nan 0.000 0.445 202 D N 3.063 123.396 120.400 -0.112 0.000 2.424 202 D HA 0.194 4.834 4.640 -0.000 0.000 0.244 202 D C -0.742 175.386 176.300 -0.288 0.000 1.134 202 D CA 0.542 54.441 54.000 -0.167 0.000 0.881 202 D CB 1.122 41.781 40.800 -0.236 0.000 1.191 202 D HN 0.488 nan 8.370 nan 0.000 0.445 203 M N 3.138 122.586 119.600 -0.253 0.000 2.167 203 M HA 0.310 4.790 4.480 -0.000 0.000 0.333 203 M C -1.510 174.574 176.300 -0.361 0.000 1.030 203 M CA -0.614 54.501 55.300 -0.309 0.000 0.963 203 M CB 0.856 33.285 32.600 -0.285 0.000 1.589 203 M HN 0.161 nan 8.290 nan 0.000 0.431 204 M N 4.439 123.736 119.600 -0.505 0.000 2.508 204 M HA 0.618 5.098 4.480 -0.000 0.000 0.327 204 M C -1.041 175.057 176.300 -0.337 0.000 1.160 204 M CA -0.600 54.293 55.300 -0.678 0.000 0.980 204 M CB 2.191 33.952 32.600 -1.397 0.000 1.693 204 M HN 0.400 nan 8.290 nan 0.000 0.452 205 V N 0.667 120.488 119.914 -0.155 0.000 2.540 205 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 205 V C -1.128 175.049 176.094 0.138 0.000 1.035 205 V CA -0.808 61.504 62.300 0.020 0.000 0.873 205 V CB 1.998 33.887 31.823 0.111 0.000 0.992 205 V HN 0.739 nan 8.190 nan 0.000 0.428 206 D N 2.424 122.910 120.400 0.143 0.000 2.373 206 D HA 0.290 4.929 4.640 -0.000 0.000 0.227 206 D C 0.613 177.000 176.300 0.144 0.000 1.091 206 D CA -0.282 53.805 54.000 0.145 0.000 0.840 206 D CB 1.707 42.590 40.800 0.139 0.000 1.060 206 D HN 0.582 nan 8.370 nan 0.000 0.502 207 C N 3.266 122.647 119.300 0.134 0.000 2.514 207 C HA 0.147 4.607 4.460 -0.000 0.000 0.271 207 C C 1.642 176.664 174.990 0.052 0.000 1.399 207 C CA -0.323 58.808 59.018 0.188 0.000 1.765 207 C CB -1.459 26.508 27.740 0.378 0.000 1.893 207 C HN 0.792 nan 8.230 nan 0.000 0.531 208 L N -0.140 121.055 121.223 -0.046 0.000 3.660 208 L HA -0.285 4.055 4.340 -0.000 0.000 0.440 208 L C -0.138 176.786 176.870 0.090 0.000 1.262 208 L CA 0.077 54.918 54.840 0.001 0.000 0.837 208 L CB -2.121 40.000 42.059 0.103 0.000 1.689 208 L HN 0.579 nan 8.230 nan 0.000 0.890 209 Y N -2.838 117.555 120.300 0.154 0.000 3.589 209 Y HA -0.337 4.212 4.550 -0.002 0.000 0.218 209 Y C 1.747 177.705 175.900 0.096 0.000 1.234 209 Y CA 1.256 59.455 58.100 0.164 0.000 1.576 209 Y CB -1.697 36.850 38.460 0.145 0.000 1.487 209 Y HN 0.549 nan 8.280 nan 0.000 0.616 210 R N -0.193 120.347 120.500 0.066 0.000 2.081 210 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 210 R C 0.602 176.799 176.300 -0.172 0.000 1.131 210 R CA 1.346 57.325 56.100 -0.202 0.000 0.960 210 R CB 0.139 30.038 30.300 -0.668 0.000 0.856 210 R HN 0.386 nan 8.270 nan 0.000 0.436 211 W N -0.065 121.316 121.300 0.134 0.000 2.516 211 W HA 0.182 4.843 4.660 0.001 0.000 0.343 211 W C 0.814 177.406 176.519 0.123 0.000 1.094 211 W CA -0.179 57.237 57.345 0.119 0.000 1.250 211 W CB 1.678 31.217 29.460 0.132 0.000 1.308 211 W HN 0.131 nan 8.180 nan 0.000 0.588 212 T N -3.079 111.683 114.554 0.346 0.000 2.989 212 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 212 T C -0.108 174.727 174.700 0.226 0.000 0.981 212 T CA 0.174 62.418 62.100 0.241 0.000 0.980 212 T CB 0.086 69.052 68.868 0.165 0.000 1.133 212 T HN 0.140 nan 8.240 nan 0.000 0.489 213 D N 1.904 122.440 120.400 0.226 0.000 2.347 213 D HA 0.133 4.772 4.640 -0.000 0.000 0.235 213 D C 1.174 177.548 176.300 0.123 0.000 1.149 213 D CA -1.098 52.991 54.000 0.149 0.000 0.850 213 D CB 0.454 41.295 40.800 0.068 0.000 1.061 213 D HN 0.471 nan 8.370 nan 0.000 0.487 214 W N 4.245 125.556 121.300 0.018 0.000 2.364 214 W HA -0.171 4.494 4.660 0.008 0.000 0.281 214 W C 0.557 177.054 176.519 -0.037 0.000 1.219 214 W CA 0.386 57.710 57.345 -0.035 0.000 1.220 214 W CB -0.465 28.969 29.460 -0.043 0.000 1.127 214 W HN 0.411 nan 8.180 nan 0.000 0.556 215 Q N 1.188 120.485 119.800 -0.838 0.000 2.297 215 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 215 Q C 2.075 177.894 176.000 -0.301 0.000 0.962 215 Q CA 1.185 56.520 55.803 -0.780 0.000 0.879 215 Q CB -0.242 28.051 28.738 -0.741 0.000 0.947 215 Q HN 0.493 nan 8.270 nan 0.000 0.462 216 K N 0.374 120.667 120.400 -0.179 0.000 2.076 216 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 216 K C 2.093 178.533 176.600 -0.268 0.000 1.051 216 K CA 0.827 57.078 56.287 -0.060 0.000 0.949 216 K CB -0.002 32.593 32.500 0.159 0.000 0.726 216 K HN 0.073 nan 8.250 nan 0.000 0.443 217 A N 1.726 124.189 122.820 -0.595 0.000 1.933 217 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 217 A C 2.072 179.516 177.584 -0.235 0.000 1.175 217 A CA 1.436 52.968 52.037 -0.842 0.000 0.628 217 A CB -0.466 18.197 19.000 -0.560 0.000 0.814 217 A HN 0.236 nan 8.150 nan 0.000 0.444 218 R N -1.814 118.625 120.500 -0.103 0.000 2.081 218 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 218 R C 2.026 178.312 176.300 -0.023 0.000 1.131 218 R CA 1.836 57.931 56.100 -0.007 0.000 0.960 218 R CB -0.441 29.812 30.300 -0.078 0.000 0.856 218 R HN 0.711 nan 8.270 nan 0.000 0.436 219 W N 1.171 122.355 121.300 -0.194 0.000 2.363 219 W HA -0.120 4.538 4.660 -0.002 0.000 0.296 219 W C 1.767 178.181 176.519 -0.176 0.000 1.212 219 W CA 1.989 59.242 57.345 -0.153 0.000 1.260 219 W CB -0.282 29.098 29.460 -0.133 0.000 1.131 219 W HN -0.018 nan 8.180 nan 0.000 0.530 220 T N 0.525 115.023 114.554 -0.093 0.000 2.770 220 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 220 T C 1.332 175.613 174.700 -0.699 0.000 1.039 220 T CA 1.583 63.444 62.100 -0.400 0.000 1.142 220 T CB -0.601 68.006 68.868 -0.436 0.000 0.868 220 T HN 0.013 nan 8.240 nan 0.000 0.435 221 F N 1.025 120.847 119.950 -0.213 0.000 2.710 221 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 221 F C 2.325 178.029 175.800 -0.160 0.000 1.137 221 F CA -0.061 57.841 58.000 -0.162 0.000 1.444 221 F CB -0.306 38.611 39.000 -0.137 0.000 1.111 221 F HN -0.021 nan 8.300 nan 0.000 0.580 222 R N 0.286 120.706 120.500 -0.132 0.000 2.090 222 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 222 R C 2.082 178.233 176.300 -0.249 0.000 1.110 222 R CA 1.072 57.074 56.100 -0.162 0.000 0.973 222 R CB -0.054 30.133 30.300 -0.188 0.000 0.869 222 R HN 0.094 nan 8.270 nan 0.000 0.440 223 Q N 0.521 120.058 119.800 -0.438 0.000 2.181 223 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 223 Q C 1.696 177.559 176.000 -0.228 0.000 0.980 223 Q CA 1.215 56.765 55.803 -0.421 0.000 0.862 223 Q CB -0.051 28.306 28.738 -0.636 0.000 0.905 223 Q HN 0.412 nan 8.270 nan 0.000 0.429 224 L N 0.444 121.560 121.223 -0.178 0.000 2.653 224 L HA 0.090 4.430 4.340 -0.000 0.000 0.231 224 L C 1.654 178.533 176.870 0.015 0.000 1.153 224 L CA -0.082 54.719 54.840 -0.064 0.000 0.933 224 L CB 0.071 42.104 42.059 -0.044 0.000 1.175 224 L HN 0.114 nan 8.230 nan 0.000 0.473 225 E N 0.899 121.097 120.200 -0.003 0.000 2.160 225 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 225 E C 1.317 177.946 176.600 0.049 0.000 0.991 225 E CA 1.674 58.089 56.400 0.024 0.000 0.810 225 E CB 0.052 29.751 29.700 -0.002 0.000 0.742 225 E HN 0.639 nan 8.360 nan 0.000 0.466 226 D N 0.451 120.877 120.400 0.044 0.000 2.347 226 D HA -0.132 4.508 4.640 -0.000 0.000 0.215 226 D C 1.836 178.268 176.300 0.221 0.000 0.976 226 D CA 0.451 54.505 54.000 0.089 0.000 0.884 226 D CB -0.517 40.312 40.800 0.049 0.000 0.915 226 D HN 0.462 nan 8.370 nan 0.000 0.526 227 I N -3.178 117.491 120.570 0.164 0.000 3.578 227 I HA 0.144 4.314 4.170 -0.000 0.000 0.295 227 I C -0.161 176.032 176.117 0.126 0.000 1.280 227 I CA 0.230 61.623 61.300 0.155 0.000 1.347 227 I CB -0.146 37.845 38.000 -0.015 0.000 1.051 227 I HN -0.267 nan 8.210 nan 0.000 0.460 228 D N 2.009 122.497 120.400 0.147 0.000 2.760 228 D HA -0.163 4.476 4.640 -0.000 0.000 0.244 228 D C -0.270 176.072 176.300 0.070 0.000 1.123 228 D CA 0.467 54.551 54.000 0.140 0.000 0.719 228 D CB -1.279 39.689 40.800 0.279 0.000 1.045 228 D HN 0.451 nan 8.370 nan 0.000 0.426 229 L N 1.054 122.300 121.223 0.038 0.000 2.453 229 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 229 L C 1.777 178.659 176.870 0.021 0.000 1.182 229 L CA -0.282 54.559 54.840 0.002 0.000 0.858 229 L CB 0.400 42.468 42.059 0.015 0.000 1.120 229 L HN 0.264 nan 8.230 nan 0.000 0.474 230 Y N 4.563 124.777 120.300 -0.144 0.000 2.220 230 Y HA -0.065 4.486 4.550 0.001 0.000 0.291 230 Y C 0.385 176.275 175.900 -0.017 0.000 1.129 230 Y CA 0.673 58.709 58.100 -0.107 0.000 1.161 230 Y CB 0.400 38.743 38.460 -0.195 0.000 0.997 230 Y HN 0.479 nan 8.280 nan 0.000 0.522 231 F N -1.010 118.994 119.950 0.091 0.000 2.686 231 F HA 0.618 5.146 4.527 0.001 0.000 0.311 231 F C -1.947 173.785 175.800 -0.113 0.000 1.128 231 F CA -2.714 55.258 58.000 -0.046 0.000 0.946 231 F CB 0.479 39.482 39.000 0.005 0.000 1.336 231 F HN -0.287 nan 8.300 nan 0.000 0.457 232 I N 2.053 122.778 120.570 0.258 0.000 2.410 232 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 232 I C -0.715 175.408 176.117 0.010 0.000 1.009 232 I CA -0.494 60.810 61.300 0.007 0.000 1.111 232 I CB 1.797 39.514 38.000 -0.471 0.000 1.262 232 I HN 0.790 nan 8.210 nan 0.000 0.443 233 E N 6.104 126.351 120.200 0.078 0.000 2.207 233 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 233 E C 0.131 176.690 176.600 -0.069 0.000 0.927 233 E CA -0.548 55.821 56.400 -0.051 0.000 0.799 233 E CB 1.794 31.490 29.700 -0.006 0.000 1.172 233 E HN 0.793 nan 8.360 nan 0.000 0.404 234 A N 2.691 125.425 122.820 -0.144 0.000 2.687 234 A HA -0.239 4.080 4.320 -0.000 0.000 0.299 234 A C 1.120 178.561 177.584 -0.238 0.000 1.497 234 A CA 0.821 52.606 52.037 -0.420 0.000 0.751 234 A CB -2.457 16.015 19.000 -0.881 0.000 1.048 234 A HN 0.780 nan 8.150 nan 0.000 0.464 235 C N -0.962 118.364 119.300 0.043 0.000 2.522 235 C HA 0.498 4.958 4.460 -0.000 0.000 0.280 235 C C 1.285 176.443 174.990 0.280 0.000 1.303 235 C CA 1.406 60.540 59.018 0.192 0.000 1.709 235 C CB -0.809 26.959 27.740 0.047 0.000 2.071 235 C HN 0.648 nan 8.230 nan 0.000 0.492 236 L N 0.852 122.160 121.223 0.142 0.000 2.304 236 L HA 0.430 4.770 4.340 -0.000 0.000 0.268 236 L C -0.407 176.729 176.870 0.444 0.000 1.010 236 L CA -0.869 54.066 54.840 0.158 0.000 0.813 236 L CB 0.499 42.409 42.059 -0.247 0.000 1.315 236 L HN 0.107 nan 8.230 nan 0.000 0.445 237 Q N 0.650 120.693 119.800 0.406 0.000 2.349 237 Q HA -0.087 4.253 4.340 -0.000 0.000 0.287 237 Q C 0.861 177.185 176.000 0.539 0.000 1.044 237 Q CA 0.482 56.553 55.803 0.447 0.000 0.918 237 Q CB 0.286 29.185 28.738 0.269 0.000 1.242 237 Q HN 0.501 nan 8.270 nan 0.000 0.405 238 H N 2.453 121.767 119.070 0.406 0.000 2.422 238 H HA -0.135 4.422 4.556 0.001 0.000 0.298 238 H C 0.179 175.687 175.328 0.299 0.000 1.098 238 H CA 1.499 57.813 56.048 0.444 0.000 1.315 238 H CB 0.715 30.599 29.762 0.202 0.000 1.382 238 H HN 0.553 nan 8.280 nan 0.000 0.523 239 D N 0.283 120.821 120.400 0.231 0.000 2.347 239 D HA -0.083 4.557 4.640 -0.000 0.000 0.213 239 D C 0.310 176.586 176.300 -0.039 0.000 0.985 239 D CA 0.372 54.413 54.000 0.067 0.000 0.879 239 D CB -0.220 40.625 40.800 0.076 0.000 0.919 239 D HN 0.307 nan 8.370 nan 0.000 0.526 240 D N 1.007 121.444 120.400 0.062 0.000 2.508 240 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 240 D C 1.102 177.421 176.300 0.031 0.000 1.171 240 D CA -0.253 53.783 54.000 0.060 0.000 1.006 240 D CB 0.270 41.153 40.800 0.138 0.000 1.073 240 D HN -0.204 nan 8.370 nan 0.000 0.513 241 L N 3.501 124.597 121.223 -0.211 0.000 2.109 241 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 241 L C 2.103 178.872 176.870 -0.168 0.000 1.086 241 L CA 1.029 55.654 54.840 -0.359 0.000 0.760 241 L CB -0.524 41.245 42.059 -0.482 0.000 0.910 241 L HN 0.555 nan 8.230 nan 0.000 0.437 242 I N -0.876 119.614 120.570 -0.134 0.000 2.179 242 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 242 I C 2.476 178.469 176.117 -0.208 0.000 1.088 242 I CA 1.396 62.608 61.300 -0.148 0.000 1.357 242 I CB -0.903 37.028 38.000 -0.116 0.000 1.051 242 I HN 0.339 nan 8.210 nan 0.000 0.409 243 G N -0.178 108.541 108.800 -0.135 0.000 2.440 243 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 243 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 243 G C 1.350 176.124 174.900 -0.209 0.000 1.154 243 G CA 1.030 46.023 45.100 -0.180 0.000 0.767 243 G HN 0.405 nan 8.290 nan 0.000 0.552 244 H N 0.243 119.246 119.070 -0.111 0.000 2.321 244 H HA -0.078 4.477 4.556 -0.002 0.000 0.300 244 H C 2.727 177.976 175.328 -0.132 0.000 1.087 244 H CA 1.930 57.944 56.048 -0.057 0.000 1.319 244 H CB -0.051 29.720 29.762 0.015 0.000 1.379 244 H HN 0.555 nan 8.280 nan 0.000 0.501 245 Q N 1.414 121.174 119.800 -0.068 0.000 2.124 245 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 245 Q C 1.656 177.508 176.000 -0.248 0.000 0.977 245 Q CA 1.697 57.423 55.803 -0.128 0.000 0.850 245 Q CB -0.041 28.617 28.738 -0.134 0.000 0.901 245 Q HN 0.284 nan 8.270 nan 0.000 0.429 246 K N -0.259 119.852 120.400 -0.482 0.000 2.103 246 K HA -0.036 4.283 4.320 -0.000 0.000 0.204 246 K C 1.961 178.154 176.600 -0.678 0.000 1.052 246 K CA 1.141 56.917 56.287 -0.851 0.000 0.945 246 K CB -0.187 31.241 32.500 -1.786 0.000 0.722 246 K HN 0.229 nan 8.250 nan 0.000 0.443 247 L N 0.856 121.852 121.223 -0.379 0.000 2.072 247 L HA -0.030 4.309 4.340 -0.000 0.000 0.205 247 L C 2.150 179.022 176.870 0.004 0.000 1.079 247 L CA 1.556 56.421 54.840 0.043 0.000 0.752 247 L CB -0.510 41.617 42.059 0.114 0.000 0.906 247 L HN 0.087 nan 8.230 nan 0.000 0.436 248 A N -0.370 122.427 122.820 -0.039 0.000 1.933 248 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 248 A C 2.399 179.966 177.584 -0.029 0.000 1.175 248 A CA 1.698 53.721 52.037 -0.024 0.000 0.628 248 A CB -1.063 17.931 19.000 -0.010 0.000 0.814 248 A HN 0.570 nan 8.150 nan 0.000 0.444 249 A N -0.641 122.146 122.820 -0.055 0.000 2.014 249 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 249 A C 2.342 179.929 177.584 0.005 0.000 1.163 249 A CA 1.572 53.587 52.037 -0.038 0.000 0.652 249 A CB -0.617 18.342 19.000 -0.068 0.000 0.808 249 A HN 0.927 nan 8.150 nan 0.000 0.449 250 A N 0.116 122.963 122.820 0.045 0.000 1.975 250 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 250 A C 1.265 178.897 177.584 0.080 0.000 1.170 250 A CA 0.716 52.823 52.037 0.117 0.000 0.656 250 A CB -0.591 18.584 19.000 0.291 0.000 0.821 250 A HN 0.760 nan 8.150 nan 0.000 0.449 251 I N -3.008 117.595 120.570 0.056 0.000 3.110 251 I HA 0.357 4.527 4.170 -0.000 0.000 0.314 251 I C 0.542 176.664 176.117 0.008 0.000 1.020 251 I CA -0.534 60.787 61.300 0.034 0.000 1.169 251 I CB 0.677 38.686 38.000 0.014 0.000 1.437 251 I HN 0.170 nan 8.210 nan 0.000 0.595 252 N N 0.348 119.049 118.700 0.002 0.000 2.204 252 N HA 0.118 4.858 4.740 -0.000 0.000 0.219 252 N C -0.123 175.371 175.510 -0.028 0.000 1.151 252 N CA -0.089 52.954 53.050 -0.010 0.000 0.867 252 N CB -0.021 38.463 38.487 -0.005 0.000 1.043 252 N HN 0.905 nan 8.380 nan 0.000 0.516 253 T N -2.511 112.020 114.554 -0.039 0.000 2.604 253 T HA 0.508 4.858 4.350 -0.000 0.000 0.267 253 T C -0.207 174.448 174.700 -0.075 0.000 0.923 253 T CA -0.949 61.111 62.100 -0.067 0.000 1.077 253 T CB 1.174 70.002 68.868 -0.068 0.000 1.392 253 T HN -0.075 nan 8.240 nan 0.000 0.531 254 R N 0.180 120.628 120.500 -0.086 0.000 2.340 254 R HA 0.572 4.912 4.340 -0.000 0.000 0.300 254 R C -1.047 175.224 176.300 -0.049 0.000 1.069 254 R CA -0.648 55.413 56.100 -0.065 0.000 0.984 254 R CB 0.370 30.637 30.300 -0.056 0.000 1.003 254 R HN 0.352 nan 8.270 nan 0.000 0.459 255 L N 3.572 124.754 121.223 -0.069 0.000 2.295 255 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 255 L C -0.792 176.002 176.870 -0.127 0.000 1.035 255 L CA -0.251 54.542 54.840 -0.078 0.000 0.806 255 L CB 1.264 43.310 42.059 -0.022 0.000 1.214 255 L HN 0.723 nan 8.230 nan 0.000 0.426 256 C N 2.781 121.954 119.300 -0.213 0.000 2.349 256 C HA 1.003 5.463 4.460 -0.000 0.000 0.361 256 C C 0.690 175.504 174.990 -0.292 0.000 1.189 256 C CA -0.255 58.556 59.018 -0.345 0.000 2.155 256 C CB 0.657 28.045 27.740 -0.586 0.000 2.336 256 C HN 1.005 nan 8.230 nan 0.000 0.540 257 G N -1.047 107.463 108.800 -0.483 0.000 2.645 257 G HA2 0.670 4.630 3.960 -0.000 0.000 0.292 257 G HA3 0.670 4.630 3.960 -0.000 0.000 0.292 257 G C -0.211 173.982 174.900 -1.178 0.000 1.415 257 G CA 0.177 44.694 45.100 -0.972 0.000 0.785 257 G HN 2.023 nan 8.290 nan 0.000 0.483 258 A N -0.991 120.708 122.820 -1.868 0.000 2.969 258 A HA -0.175 4.144 4.320 -0.000 0.000 0.252 258 A C 1.382 178.794 177.584 -0.287 0.000 1.377 258 A CA 1.969 53.295 52.037 -1.186 0.000 0.859 258 A CB -2.110 16.173 19.000 -1.195 0.000 1.077 258 A HN 1.372 nan 8.150 nan 0.000 0.671 259 E N -0.541 119.608 120.200 -0.086 0.000 2.118 259 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 259 E C 1.664 178.202 176.600 -0.103 0.000 0.992 259 E CA 1.640 58.015 56.400 -0.042 0.000 0.804 259 E CB -0.140 29.592 29.700 0.053 0.000 0.741 259 E HN 0.848 nan 8.360 nan 0.000 0.458 260 M N 1.033 120.556 119.600 -0.128 0.000 2.428 260 M HA 0.093 4.573 4.480 -0.000 0.000 0.239 260 M C 0.679 176.865 176.300 -0.190 0.000 1.121 260 M CA -0.182 54.898 55.300 -0.367 0.000 1.019 260 M CB 0.722 32.903 32.600 -0.698 0.000 1.485 260 M HN 0.007 nan 8.290 nan 0.000 0.484 261 S N 0.954 116.664 115.700 0.017 0.000 2.614 261 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 261 S C 0.240 174.909 174.600 0.113 0.000 1.303 261 S CA -0.443 57.854 58.200 0.160 0.000 1.000 261 S CB 1.052 64.410 63.200 0.263 0.000 0.935 261 S HN 0.344 nan 8.310 nan 0.000 0.551 262 T N -1.594 113.059 114.554 0.164 0.000 2.876 262 T HA 0.696 5.045 4.350 -0.000 0.000 0.289 262 T C -0.143 174.672 174.700 0.192 0.000 1.014 262 T CA 0.138 62.343 62.100 0.175 0.000 0.986 262 T CB 0.725 69.720 68.868 0.211 0.000 1.021 262 T HN 2.431 nan 8.240 nan 0.000 0.458 263 T N 0.354 115.009 114.554 0.168 0.000 0.541 263 T HA -0.183 4.166 4.350 -0.000 0.000 0.774 263 T C 0.824 175.506 174.700 -0.031 0.000 0.992 263 T CA 0.524 62.696 62.100 0.119 0.000 4.077 263 T CB -0.954 68.104 68.868 0.316 0.000 2.303 263 T HN 1.411 nan 8.240 nan 0.000 0.398 264 R N 0.840 121.173 120.500 -0.278 0.000 2.189 264 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 264 R C 1.758 177.920 176.300 -0.231 0.000 1.092 264 R CA 1.742 57.657 56.100 -0.307 0.000 0.989 264 R CB -0.493 29.544 30.300 -0.438 0.000 0.876 264 R HN 0.619 nan 8.270 nan 0.000 0.457 265 F N 2.019 122.012 119.950 0.072 0.000 2.163 265 F HA 0.041 4.567 4.527 -0.003 0.000 0.297 265 F C 2.214 178.067 175.800 0.088 0.000 1.094 265 F CA 1.076 59.119 58.000 0.072 0.000 1.290 265 F CB -0.364 38.681 39.000 0.076 0.000 1.017 265 F HN 0.020 nan 8.300 nan 0.000 0.483 266 E N 0.399 120.769 120.200 0.283 0.000 2.107 266 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 266 E C 2.444 179.230 176.600 0.310 0.000 0.982 266 E CA 0.867 57.431 56.400 0.274 0.000 0.809 266 E CB -0.346 29.535 29.700 0.302 0.000 0.756 266 E HN 0.346 nan 8.360 nan 0.000 0.459 267 A N 1.492 124.420 122.820 0.180 0.000 1.883 267 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 267 A C 2.154 179.797 177.584 0.098 0.000 1.186 267 A CA 1.813 53.911 52.037 0.102 0.000 0.624 267 A CB -0.598 18.393 19.000 -0.015 0.000 0.822 267 A HN 0.221 nan 8.150 nan 0.000 0.444 268 Q N -0.560 119.281 119.800 0.067 0.000 2.084 268 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 268 Q C 2.089 178.115 176.000 0.044 0.000 0.978 268 Q CA 1.826 57.654 55.803 0.042 0.000 0.844 268 Q CB -0.182 28.599 28.738 0.072 0.000 0.898 268 Q HN 0.805 nan 8.270 nan 0.000 0.426 269 E N -0.530 119.723 120.200 0.087 0.000 2.058 269 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 269 E C 1.502 178.083 176.600 -0.031 0.000 0.997 269 E CA 1.477 57.891 56.400 0.023 0.000 0.801 269 E CB -0.260 29.445 29.700 0.009 0.000 0.746 269 E HN 0.480 nan 8.360 nan 0.000 0.450 270 W N 0.359 121.595 121.300 -0.106 0.000 2.317 270 W HA -0.230 4.431 4.660 0.003 0.000 0.318 270 W C 2.278 178.689 176.519 -0.181 0.000 1.227 270 W CA 0.547 57.798 57.345 -0.157 0.000 1.269 270 W CB -0.621 28.733 29.460 -0.177 0.000 1.155 270 W HN 0.221 nan 8.180 nan 0.000 0.484 271 L N 0.364 121.601 121.223 0.024 0.000 2.012 271 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 271 L C 2.112 178.820 176.870 -0.270 0.000 1.073 271 L CA 1.897 56.598 54.840 -0.231 0.000 0.748 271 L CB -1.534 40.217 42.059 -0.514 0.000 0.891 271 L HN 0.131 nan 8.230 nan 0.000 0.431 272 E N -1.143 118.950 120.200 -0.179 0.000 2.107 272 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 272 E C 2.088 178.674 176.600 -0.024 0.000 0.982 272 E CA 0.941 57.323 56.400 -0.030 0.000 0.809 272 E CB 0.050 29.773 29.700 0.038 0.000 0.756 272 E HN 0.319 nan 8.360 nan 0.000 0.459 273 K N 0.055 120.415 120.400 -0.067 0.000 2.262 273 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 273 K C 1.910 178.453 176.600 -0.096 0.000 1.049 273 K CA 1.400 57.632 56.287 -0.092 0.000 0.979 273 K CB 0.398 32.810 32.500 -0.147 0.000 0.773 273 K HN 0.129 nan 8.250 nan 0.000 0.474 274 T N -4.658 109.852 114.554 -0.074 0.000 2.955 274 T HA 0.180 4.530 4.350 -0.000 0.000 0.251 274 T C 1.228 175.922 174.700 -0.009 0.000 1.002 274 T CA 0.443 62.519 62.100 -0.041 0.000 0.970 274 T CB 0.551 69.422 68.868 0.006 0.000 1.091 274 T HN 0.188 nan 8.240 nan 0.000 0.495 275 G N 3.211 112.005 108.800 -0.011 0.000 2.258 275 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.274 275 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.274 275 G C 0.232 175.133 174.900 0.001 0.000 1.021 275 G CA 0.355 45.453 45.100 -0.003 0.000 0.798 275 G HN 1.181 nan 8.290 nan 0.000 0.507 276 I N -2.514 118.070 120.570 0.023 0.000 3.003 276 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 276 I C 1.172 177.265 176.117 -0.040 0.000 1.237 276 I CA 0.626 61.927 61.300 0.001 0.000 1.417 276 I CB 0.550 38.550 38.000 -0.000 0.000 1.340 276 I HN -0.064 nan 8.210 nan 0.000 0.594 277 S N 2.932 118.595 115.700 -0.063 0.000 2.512 277 S HA 0.288 4.758 4.470 -0.000 0.000 0.216 277 S C 0.181 174.739 174.600 -0.069 0.000 1.006 277 S CA -0.240 57.926 58.200 -0.057 0.000 0.915 277 S CB 0.438 63.604 63.200 -0.058 0.000 0.824 277 S HN 0.498 nan 8.310 nan 0.000 0.497 278 V N 2.103 121.941 119.914 -0.126 0.000 2.577 278 V HA 0.470 4.589 4.120 -0.000 0.000 0.303 278 V C -0.649 175.315 176.094 -0.216 0.000 1.042 278 V CA -0.724 61.482 62.300 -0.157 0.000 0.872 278 V CB 1.901 33.568 31.823 -0.261 0.000 0.998 278 V HN -0.031 nan 8.190 nan 0.000 0.423 279 V N 4.953 124.766 119.914 -0.168 0.000 2.427 279 V HA 0.369 4.488 4.120 -0.000 0.000 0.286 279 V C 0.419 176.395 176.094 -0.196 0.000 1.034 279 V CA -0.213 61.959 62.300 -0.215 0.000 0.893 279 V CB 1.613 33.342 31.823 -0.157 0.000 0.982 279 V HN 0.997 nan 8.190 nan 0.000 0.452 280 Q N 1.510 121.163 119.800 -0.245 0.000 2.155 280 Q HA 0.214 4.554 4.340 -0.000 0.000 0.220 280 Q C 0.322 176.231 176.000 -0.152 0.000 0.819 280 Q CA -0.255 55.450 55.803 -0.163 0.000 1.032 280 Q CB 0.927 29.587 28.738 -0.129 0.000 1.151 280 Q HN 0.770 nan 8.270 nan 0.000 0.487 281 S N 2.293 117.878 115.700 -0.192 0.000 2.642 281 S HA -0.088 4.382 4.470 -0.000 0.000 0.308 281 S C 0.001 174.468 174.600 -0.221 0.000 1.255 281 S CA 0.343 58.438 58.200 -0.175 0.000 1.057 281 S CB 0.354 63.454 63.200 -0.166 0.000 0.785 281 S HN 0.227 nan 8.310 nan 0.000 0.500 282 D N 0.692 120.996 120.400 -0.161 0.000 2.304 282 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 282 D C 0.724 176.927 176.300 -0.162 0.000 1.107 282 D CA -0.430 53.494 54.000 -0.127 0.000 0.885 282 D CB 0.432 41.196 40.800 -0.060 0.000 1.192 282 D HN 0.518 nan 8.370 nan 0.000 0.436 283 Y N 2.525 122.779 120.300 -0.076 0.000 2.139 283 Y HA -0.286 4.264 4.550 0.001 0.000 0.282 283 Y C 1.736 177.600 175.900 -0.060 0.000 1.179 283 Y CA 1.929 59.963 58.100 -0.109 0.000 1.161 283 Y CB -0.407 37.988 38.460 -0.108 0.000 0.970 283 Y HN 0.513 nan 8.280 nan 0.000 0.511 284 N N -1.016 117.751 118.700 0.110 0.000 2.273 284 N HA 0.188 4.928 4.740 -0.000 0.000 0.231 284 N C 0.729 176.216 175.510 -0.037 0.000 1.134 284 N CA -0.074 53.001 53.050 0.042 0.000 0.856 284 N CB 0.273 38.765 38.487 0.009 0.000 1.068 284 N HN 0.214 nan 8.380 nan 0.000 0.510 285 R N -0.700 119.781 120.500 -0.031 0.000 2.437 285 R HA 0.159 4.499 4.340 -0.000 0.000 0.184 285 R C 1.300 177.719 176.300 0.200 0.000 0.850 285 R CA 0.767 56.848 56.100 -0.031 0.000 1.073 285 R CB -0.362 29.785 30.300 -0.255 0.000 1.336 285 R HN 0.400 nan 8.270 nan 0.000 0.640 286 C N -0.409 118.949 119.300 0.096 0.000 2.522 286 C HA 0.447 4.906 4.460 -0.000 0.000 0.271 286 C C 1.504 176.600 174.990 0.177 0.000 1.425 286 C CA 0.418 59.500 59.018 0.108 0.000 1.751 286 C CB -0.245 27.493 27.740 -0.004 0.000 1.775 286 C HN 0.717 nan 8.230 nan 0.000 0.557 287 G N -0.772 108.166 108.800 0.229 0.000 2.367 287 G HA2 0.427 4.386 3.960 -0.000 0.000 0.181 287 G HA3 0.427 4.386 3.960 -0.000 0.000 0.181 287 G C 0.810 175.920 174.900 0.351 0.000 1.000 287 G CA 0.455 45.790 45.100 0.393 0.000 0.693 287 G HN 2.260 nan 8.290 nan 0.000 0.480 288 G N -1.415 107.481 108.800 0.159 0.000 2.582 288 G HA2 0.090 4.050 3.960 -0.000 0.000 0.222 288 G HA3 0.090 4.050 3.960 -0.000 0.000 0.222 288 G C 0.879 175.767 174.900 -0.020 0.000 1.311 288 G CA 0.345 45.514 45.100 0.114 0.000 0.915 288 G HN 1.197 nan 8.290 nan 0.000 0.528 289 V N 0.591 120.476 119.914 -0.047 0.000 2.343 289 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 289 V C 3.157 179.152 176.094 -0.164 0.000 1.051 289 V CA 3.256 65.407 62.300 -0.248 0.000 1.036 289 V CB -1.121 30.353 31.823 -0.582 0.000 0.654 289 V HN 0.943 nan 8.190 nan 0.000 0.451 290 T N -0.499 114.069 114.554 0.023 0.000 2.746 290 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 290 T C 1.927 176.496 174.700 -0.218 0.000 1.039 290 T CA 1.851 63.954 62.100 0.005 0.000 1.142 290 T CB -0.150 68.770 68.868 0.087 0.000 0.866 290 T HN 0.523 nan 8.240 nan 0.000 0.444 291 E N 0.865 120.875 120.200 -0.317 0.000 2.112 291 E HA 0.072 4.421 4.350 -0.000 0.000 0.190 291 E C 2.017 178.492 176.600 -0.210 0.000 0.979 291 E CA 0.657 56.849 56.400 -0.346 0.000 0.814 291 E CB -0.478 29.073 29.700 -0.247 0.000 0.762 291 E HN 0.405 nan 8.360 nan 0.000 0.460 292 L N 0.163 121.256 121.223 -0.217 0.000 2.131 292 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 292 L C 2.290 179.139 176.870 -0.035 0.000 1.092 292 L CA 0.754 55.435 54.840 -0.264 0.000 0.759 292 L CB -0.301 41.352 42.059 -0.677 0.000 0.903 292 L HN 0.249 nan 8.230 nan 0.000 0.435 293 L N -0.954 120.292 121.223 0.037 0.000 2.093 293 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 293 L C 2.748 179.649 176.870 0.052 0.000 1.085 293 L CA 1.178 56.105 54.840 0.145 0.000 0.755 293 L CB -0.409 41.716 42.059 0.110 0.000 0.904 293 L HN 0.173 nan 8.230 nan 0.000 0.435 294 R N 0.018 120.498 120.500 -0.035 0.000 2.075 294 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 294 R C 2.292 178.565 176.300 -0.046 0.000 1.126 294 R CA 1.284 57.347 56.100 -0.061 0.000 0.963 294 R CB -0.247 29.967 30.300 -0.144 0.000 0.858 294 R HN 0.296 nan 8.270 nan 0.000 0.435 295 I N 0.407 120.942 120.570 -0.059 0.000 2.286 295 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 295 I C 2.577 178.704 176.117 0.016 0.000 1.115 295 I CA 1.092 62.366 61.300 -0.043 0.000 1.392 295 I CB -0.145 37.807 38.000 -0.081 0.000 1.065 295 I HN 0.278 nan 8.210 nan 0.000 0.418 296 M N 0.751 120.392 119.600 0.067 0.000 2.080 296 M HA -0.276 4.204 4.480 -0.000 0.000 0.260 296 M C 1.695 178.023 176.300 0.047 0.000 1.068 296 M CA 2.052 57.401 55.300 0.082 0.000 1.109 296 M CB -0.221 32.460 32.600 0.135 0.000 1.342 296 M HN 0.161 nan 8.290 nan 0.000 0.405 297 D N 0.392 120.823 120.400 0.052 0.000 2.144 297 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 297 D C 1.907 178.257 176.300 0.083 0.000 0.984 297 D CA 1.485 55.520 54.000 0.059 0.000 0.834 297 D CB -0.393 40.435 40.800 0.047 0.000 0.955 297 D HN 0.492 nan 8.370 nan 0.000 0.465 298 I N 0.373 120.991 120.570 0.081 0.000 2.286 298 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 298 I C 2.441 178.682 176.117 0.206 0.000 1.104 298 I CA 0.452 61.840 61.300 0.148 0.000 1.397 298 I CB -0.252 37.807 38.000 0.098 0.000 1.072 298 I HN 0.036 nan 8.210 nan 0.000 0.417 299 C N 0.680 120.045 119.300 0.108 0.000 2.401 299 C HA -0.211 4.249 4.460 -0.000 0.000 0.276 299 C C 2.810 177.851 174.990 0.084 0.000 1.233 299 C CA 1.296 60.364 59.018 0.084 0.000 1.753 299 C CB -1.036 26.719 27.740 0.024 0.000 2.029 299 C HN 0.530 nan 8.230 nan 0.000 0.478 300 E N -0.236 120.000 120.200 0.059 0.000 2.077 300 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 300 E C 1.941 178.572 176.600 0.053 0.000 0.989 300 E CA 1.534 57.953 56.400 0.031 0.000 0.800 300 E CB -0.262 29.454 29.700 0.026 0.000 0.746 300 E HN 0.821 nan 8.360 nan 0.000 0.452 301 H N -0.677 118.401 119.070 0.014 0.000 2.387 301 H HA -0.106 4.448 4.556 -0.005 0.000 0.299 301 H C 1.273 176.521 175.328 -0.133 0.000 1.090 301 H CA 2.220 58.235 56.048 -0.055 0.000 1.332 301 H CB -0.118 29.602 29.762 -0.070 0.000 1.386 301 H HN 0.254 nan 8.280 nan 0.000 0.516 302 H N -0.807 118.182 119.070 -0.135 0.000 2.539 302 H HA 0.108 4.661 4.556 -0.005 0.000 0.267 302 H C 0.618 175.877 175.328 -0.116 0.000 0.982 302 H CA 0.544 56.498 56.048 -0.156 0.000 1.146 302 H CB 0.058 29.796 29.762 -0.041 0.000 1.382 302 H HN 0.365 nan 8.280 nan 0.000 0.577 303 N N -0.089 118.600 118.700 -0.017 0.000 2.727 303 N HA -0.205 4.534 4.740 -0.000 0.000 0.249 303 N C -0.859 174.651 175.510 0.000 0.000 1.048 303 N CA 0.551 53.588 53.050 -0.021 0.000 0.714 303 N CB -0.975 37.485 38.487 -0.045 0.000 0.959 303 N HN 0.489 nan 8.380 nan 0.000 0.544 304 A N -0.045 122.789 122.820 0.023 0.000 2.282 304 A HA 0.627 4.947 4.320 -0.000 0.000 0.319 304 A C 0.221 177.800 177.584 -0.008 0.000 1.121 304 A CA -0.460 51.579 52.037 0.003 0.000 0.836 304 A CB 0.787 19.787 19.000 -0.001 0.000 1.146 304 A HN 0.407 nan 8.150 nan 0.000 0.494 305 Q N -0.479 119.318 119.800 -0.004 0.000 2.227 305 Q HA 0.480 4.819 4.340 -0.000 0.000 0.245 305 Q C -1.319 174.687 176.000 0.010 0.000 0.926 305 Q CA -0.677 55.135 55.803 0.015 0.000 0.895 305 Q CB 1.803 30.586 28.738 0.075 0.000 1.230 305 Q HN 0.543 nan 8.270 nan 0.000 0.450 306 L N 2.639 123.881 121.223 0.032 0.000 2.294 306 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 306 L C -1.235 175.696 176.870 0.103 0.000 1.015 306 L CA 0.241 55.109 54.840 0.046 0.000 0.831 306 L CB 0.929 43.040 42.059 0.087 0.000 1.217 306 L HN 0.650 nan 8.230 nan 0.000 0.420 307 M N 7.583 127.227 119.600 0.073 0.000 1.960 307 M HA 0.380 4.860 4.480 -0.000 0.000 0.271 307 M C -2.468 173.860 176.300 0.045 0.000 0.862 307 M CA -1.457 53.930 55.300 0.145 0.000 0.854 307 M CB 1.466 34.244 32.600 0.297 0.000 1.575 307 M HN 0.352 nan 8.290 nan 0.000 0.375 308 P HA 0.029 nan 4.420 nan 0.000 0.271 308 P C -0.645 176.594 177.300 -0.102 0.000 1.216 308 P CA 0.023 62.941 63.100 -0.304 0.000 0.771 308 P CB 0.278 31.350 31.700 -1.046 0.000 0.864 309 H N 3.022 122.022 119.070 -0.118 0.000 3.094 309 H HA 0.032 4.587 4.556 -0.001 0.000 0.320 309 H C 0.045 175.427 175.328 0.090 0.000 1.000 309 H CA 0.917 56.968 56.048 0.004 0.000 1.413 309 H CB 0.013 29.762 29.762 -0.022 0.000 1.405 309 H HN 0.201 nan 8.280 nan 0.000 0.586 310 N N 5.848 124.370 118.700 -0.297 0.000 2.710 310 N HA 0.066 4.805 4.740 -0.000 0.000 0.244 310 N C -2.031 173.379 175.510 -0.167 0.000 1.321 310 N CA -0.570 52.433 53.050 -0.078 0.000 0.758 310 N CB 0.154 38.654 38.487 0.021 0.000 1.284 310 N HN 0.690 nan 8.380 nan 0.000 0.530 311 W N 5.681 126.758 121.300 -0.373 0.000 1.949 311 W HA 0.381 5.041 4.660 -0.000 0.000 0.299 311 W C -0.892 175.544 176.519 -0.138 0.000 0.959 311 W CA -0.322 56.852 57.345 -0.285 0.000 1.665 311 W CB 0.498 29.765 29.460 -0.321 0.000 1.829 311 W HN 0.237 nan 8.180 nan 0.000 0.375 312 K N 0.372 120.661 120.400 -0.186 0.000 3.271 312 K HA 0.469 4.789 4.320 -0.000 0.000 0.309 312 K C -0.061 176.413 176.600 -0.209 0.000 0.985 312 K CA 0.061 56.275 56.287 -0.122 0.000 1.306 312 K CB 0.697 33.162 32.500 -0.057 0.000 3.443 312 K HN -0.076 nan 8.250 nan 0.000 1.110 313 T N -0.929 113.528 114.554 -0.161 0.000 2.927 313 T HA 0.374 4.724 4.350 -0.000 0.000 0.286 313 T C 0.931 175.523 174.700 -0.181 0.000 1.040 313 T CA -0.063 61.947 62.100 -0.149 0.000 1.010 313 T CB 1.466 70.283 68.868 -0.084 0.000 1.177 313 T HN 0.515 nan 8.240 nan 0.000 0.546 314 G N 0.387 109.089 108.800 -0.162 0.000 2.501 314 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 314 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 314 G C 1.375 176.210 174.900 -0.108 0.000 1.114 314 G CA 0.674 45.685 45.100 -0.149 0.000 0.757 314 G HN 0.690 nan 8.290 nan 0.000 0.559 315 I N 0.609 121.124 120.570 -0.090 0.000 2.163 315 I HA -0.145 4.025 4.170 -0.000 0.000 0.240 315 I C 2.944 179.002 176.117 -0.098 0.000 1.081 315 I CA 1.467 62.730 61.300 -0.062 0.000 1.353 315 I CB -0.483 37.494 38.000 -0.038 0.000 1.054 315 I HN 0.042 nan 8.210 nan 0.000 0.407 316 T N 0.732 115.204 114.554 -0.137 0.000 2.821 316 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 316 T C 2.043 176.556 174.700 -0.310 0.000 1.046 316 T CA 1.273 63.243 62.100 -0.216 0.000 1.139 316 T CB -0.288 68.481 68.868 -0.166 0.000 0.871 316 T HN 0.460 nan 8.240 nan 0.000 0.454 317 A N 1.542 124.200 122.820 -0.270 0.000 1.908 317 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 317 A C 2.649 180.183 177.584 -0.083 0.000 1.181 317 A CA 1.873 53.732 52.037 -0.297 0.000 0.627 317 A CB -1.105 17.681 19.000 -0.357 0.000 0.818 317 A HN 0.510 nan 8.150 nan 0.000 0.445 318 A N -0.105 122.695 122.820 -0.033 0.000 1.902 318 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 318 A C 2.528 180.171 177.584 0.098 0.000 1.181 318 A CA 2.203 54.291 52.037 0.084 0.000 0.623 318 A CB -1.097 17.953 19.000 0.085 0.000 0.818 318 A HN 1.128 nan 8.150 nan 0.000 0.443 319 A N -0.145 122.627 122.820 -0.079 0.000 1.908 319 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 319 A C 2.483 179.930 177.584 -0.229 0.000 1.181 319 A CA 2.243 54.182 52.037 -0.163 0.000 0.627 319 A CB -0.992 17.820 19.000 -0.314 0.000 0.818 319 A HN 1.123 nan 8.150 nan 0.000 0.445 320 A N -0.460 122.106 122.820 -0.423 0.000 1.969 320 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 320 A C 2.234 179.885 177.584 0.111 0.000 1.169 320 A CA 1.379 53.282 52.037 -0.225 0.000 0.635 320 A CB -0.406 18.474 19.000 -0.200 0.000 0.810 320 A HN 0.570 nan 8.150 nan 0.000 0.445 321 R N -1.290 119.285 120.500 0.125 0.000 2.075 321 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 321 R C 2.121 178.425 176.300 0.006 0.000 1.126 321 R CA 1.403 57.548 56.100 0.077 0.000 0.963 321 R CB -0.478 29.857 30.300 0.058 0.000 0.858 321 R HN 0.662 nan 8.270 nan 0.000 0.435 322 H N -0.821 118.313 119.070 0.105 0.000 2.363 322 H HA -0.098 4.457 4.556 -0.001 0.000 0.301 322 H C 1.940 177.352 175.328 0.140 0.000 1.074 322 H CA 1.333 57.473 56.048 0.153 0.000 1.354 322 H CB -0.148 29.704 29.762 0.151 0.000 1.397 322 H HN 0.119 nan 8.280 nan 0.000 0.516 323 F N 1.455 121.477 119.950 0.120 0.000 2.102 323 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 323 F C 2.588 178.438 175.800 0.083 0.000 1.105 323 F CA 1.363 59.424 58.000 0.100 0.000 1.239 323 F CB -0.605 38.516 39.000 0.201 0.000 0.991 323 F HN 0.073 nan 8.300 nan 0.000 0.474 324 G N 0.225 109.099 108.800 0.124 0.000 2.469 324 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.220 324 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.220 324 G C 1.625 176.458 174.900 -0.113 0.000 1.136 324 G CA 1.160 46.265 45.100 0.008 0.000 0.759 324 G HN 0.417 nan 8.290 nan 0.000 0.562 325 I N 0.292 120.784 120.570 -0.131 0.000 2.761 325 I HA 0.023 4.193 4.170 -0.000 0.000 0.261 325 I C 2.422 178.431 176.117 -0.179 0.000 1.198 325 I CA 0.520 61.707 61.300 -0.188 0.000 1.482 325 I CB 0.349 38.161 38.000 -0.314 0.000 1.100 325 I HN 0.039 nan 8.210 nan 0.000 0.445 326 V N -1.014 118.787 119.914 -0.189 0.000 2.878 326 V HA -0.072 4.048 4.120 -0.000 0.000 0.250 326 V C 1.326 177.288 176.094 -0.221 0.000 1.075 326 V CA 0.549 62.741 62.300 -0.180 0.000 1.096 326 V CB -0.296 31.415 31.823 -0.187 0.000 0.724 326 V HN 0.457 nan 8.190 nan 0.000 0.467 327 C N 3.213 122.280 119.300 -0.389 0.000 2.518 327 C HA 0.129 4.589 4.460 -0.000 0.000 0.456 327 C C 2.250 177.132 174.990 -0.179 0.000 1.016 327 C CA -0.504 58.281 59.018 -0.387 0.000 1.210 327 C CB -2.121 25.306 27.740 -0.521 0.000 1.542 327 C HN 0.713 nan 8.230 nan 0.000 0.545 328 H N 2.842 121.820 119.070 -0.153 0.000 2.489 328 H HA -0.131 4.425 4.556 -0.000 0.000 0.293 328 H C 1.720 177.007 175.328 -0.068 0.000 1.066 328 H CA 1.916 57.904 56.048 -0.099 0.000 1.305 328 H CB -0.412 29.301 29.762 -0.081 0.000 1.386 328 H HN 0.810 nan 8.280 nan 0.000 0.551 329 I N -0.521 119.716 120.570 -0.555 0.000 3.111 329 I HA 0.093 4.263 4.170 -0.000 0.000 0.272 329 I C -0.062 175.971 176.117 -0.140 0.000 1.268 329 I CA 0.043 61.137 61.300 -0.344 0.000 1.467 329 I CB 0.000 37.802 38.000 -0.329 0.000 1.087 329 I HN -0.064 nan 8.210 nan 0.000 0.467 330 S N 1.553 117.190 115.700 -0.105 0.000 2.437 330 S HA 0.175 4.644 4.470 -0.000 0.000 0.305 330 S C 0.801 175.374 174.600 -0.044 0.000 1.109 330 S CA -0.570 57.618 58.200 -0.020 0.000 1.099 330 S CB 2.052 65.275 63.200 0.038 0.000 1.004 330 S HN 0.363 nan 8.310 nan 0.000 0.475 331 E N 2.243 122.399 120.200 -0.075 0.000 2.106 331 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 331 E C -0.646 175.739 176.600 -0.359 0.000 0.984 331 E CA 1.308 57.542 56.400 -0.277 0.000 0.806 331 E CB 0.167 29.621 29.700 -0.411 0.000 0.750 331 E HN 0.677 nan 8.360 nan 0.000 0.458 332 Y N -1.137 119.202 120.300 0.065 0.000 2.662 332 Y HA 0.450 4.999 4.550 -0.001 0.000 0.335 332 Y C -0.139 175.826 175.900 0.109 0.000 1.066 332 Y CA -1.217 56.922 58.100 0.064 0.000 1.116 332 Y CB 1.808 40.340 38.460 0.120 0.000 1.308 332 Y HN -0.149 nan 8.280 nan 0.000 0.502 333 V N -2.406 117.642 119.914 0.223 0.000 3.114 333 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 333 V C -0.769 175.163 176.094 -0.269 0.000 1.168 333 V CA -1.339 61.036 62.300 0.124 0.000 1.015 333 V CB 1.846 33.771 31.823 0.169 0.000 1.050 333 V HN 0.811 nan 8.190 nan 0.000 0.433 334 E N 1.052 121.019 120.200 -0.389 0.000 2.376 334 E HA 0.263 4.613 4.350 -0.000 0.000 0.266 334 E C -1.953 174.461 176.600 -0.310 0.000 1.009 334 E CA -0.145 55.764 56.400 -0.818 0.000 0.902 334 E CB 0.675 30.157 29.700 -0.363 0.000 0.972 334 E HN 0.744 nan 8.360 nan 0.000 0.439 335 Y N 4.303 124.312 120.300 -0.485 0.000 2.386 335 Y HA 0.277 4.826 4.550 -0.001 0.000 0.334 335 Y C -1.212 174.706 175.900 0.030 0.000 1.002 335 Y CA -1.074 56.912 58.100 -0.190 0.000 1.068 335 Y CB 1.232 39.553 38.460 -0.232 0.000 1.203 335 Y HN 0.489 nan 8.280 nan 0.000 0.443 336 L N 6.862 127.925 121.223 -0.267 0.000 2.255 336 L HA 0.383 4.722 4.340 -0.000 0.000 0.289 336 L C -1.100 175.703 176.870 -0.111 0.000 1.046 336 L CA 0.070 54.792 54.840 -0.196 0.000 0.816 336 L CB -0.035 41.660 42.059 -0.606 0.000 1.197 336 L HN 0.686 nan 8.230 nan 0.000 0.427 337 H N 6.066 125.280 119.070 0.240 0.000 2.529 337 H HA 0.405 4.961 4.556 -0.001 0.000 0.348 337 H C -2.151 173.186 175.328 0.014 0.000 1.152 337 H CA -1.933 54.250 56.048 0.226 0.000 1.202 337 H CB 2.412 32.366 29.762 0.320 0.000 1.562 337 H HN 0.438 nan 8.280 nan 0.000 0.515 338 P HA -0.112 nan 4.420 nan 0.000 0.219 338 P C 0.593 177.800 177.300 -0.155 0.000 1.146 338 P CA 1.017 63.953 63.100 -0.273 0.000 0.808 338 P CB 0.366 31.838 31.700 -0.380 0.000 0.779 339 D N -1.997 118.316 120.400 -0.145 0.000 2.310 339 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 339 D C 0.802 176.928 176.300 -0.288 0.000 0.965 339 D CA 1.022 54.809 54.000 -0.356 0.000 0.879 339 D CB -0.352 40.009 40.800 -0.733 0.000 0.921 339 D HN 0.255 nan 8.370 nan 0.000 0.510 340 F N -2.034 118.033 119.950 0.195 0.000 2.706 340 F HA 0.269 4.796 4.527 -0.000 0.000 0.313 340 F C 0.300 176.326 175.800 0.377 0.000 1.096 340 F CA -0.843 57.301 58.000 0.239 0.000 1.219 340 F CB 0.324 39.481 39.000 0.262 0.000 1.051 340 F HN -0.089 nan 8.300 nan 0.000 0.568 341 W N 0.587 121.980 121.300 0.155 0.000 3.425 341 W HA 0.242 4.902 4.660 0.001 0.000 0.318 341 W C -0.858 175.660 176.519 -0.002 0.000 1.201 341 W CA -0.489 56.912 57.345 0.092 0.000 1.212 341 W CB 1.587 31.041 29.460 -0.010 0.000 1.355 341 W HN -0.215 nan 8.180 nan 0.000 0.515 342 N N 1.820 120.062 118.700 -0.764 0.000 2.214 342 N HA 0.165 4.904 4.740 -0.000 0.000 0.214 342 N C 0.721 175.860 175.510 -0.618 0.000 1.132 342 N CA -0.110 52.607 53.050 -0.556 0.000 0.856 342 N CB 0.517 38.755 38.487 -0.414 0.000 1.020 342 N HN 0.413 nan 8.380 nan 0.000 0.509 343 G N -0.461 107.807 108.800 -0.887 0.000 2.391 343 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.234 343 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.234 343 G C 0.953 175.752 174.900 -0.168 0.000 1.284 343 G CA -0.106 44.795 45.100 -0.331 0.000 0.873 343 G HN 0.118 nan 8.290 nan 0.000 0.549 344 T N 2.617 117.113 114.554 -0.096 0.000 2.720 344 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 344 T C 2.485 177.099 174.700 -0.144 0.000 1.037 344 T CA 1.253 63.298 62.100 -0.091 0.000 1.144 344 T CB -0.191 68.689 68.868 0.019 0.000 0.864 344 T HN 0.341 nan 8.240 nan 0.000 0.444 345 L N 0.534 121.725 121.223 -0.053 0.000 2.056 345 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 345 L C 2.964 179.749 176.870 -0.142 0.000 1.078 345 L CA 1.232 56.027 54.840 -0.076 0.000 0.749 345 L CB -1.170 40.900 42.059 0.017 0.000 0.901 345 L HN 0.277 nan 8.230 nan 0.000 0.433 346 T N -0.982 113.512 114.554 -0.100 0.000 2.759 346 T HA -0.197 4.152 4.350 -0.000 0.000 0.269 346 T C 1.922 176.514 174.700 -0.181 0.000 1.042 346 T CA 1.166 63.189 62.100 -0.127 0.000 1.140 346 T CB -0.071 68.788 68.868 -0.015 0.000 0.864 346 T HN 0.282 nan 8.240 nan 0.000 0.455 347 Q N 0.188 119.867 119.800 -0.202 0.000 2.269 347 Q HA 0.133 4.473 4.340 -0.000 0.000 0.201 347 Q C 1.885 177.719 176.000 -0.276 0.000 0.946 347 Q CA 1.047 56.718 55.803 -0.221 0.000 0.877 347 Q CB 0.153 28.768 28.738 -0.205 0.000 0.963 347 Q HN 0.600 nan 8.270 nan 0.000 0.472 348 Q N -1.089 118.474 119.800 -0.396 0.000 2.254 348 Q HA 0.101 4.441 4.340 -0.000 0.000 0.259 348 Q C 1.580 177.192 176.000 -0.646 0.000 0.815 348 Q CA -0.172 55.275 55.803 -0.593 0.000 0.961 348 Q CB 0.532 28.703 28.738 -0.944 0.000 1.140 348 Q HN 0.082 nan 8.270 nan 0.000 0.502 349 L N 1.215 122.141 121.223 -0.494 0.000 2.141 349 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 349 L C 0.806 177.584 176.870 -0.154 0.000 1.094 349 L CA 1.465 56.147 54.840 -0.263 0.000 0.763 349 L CB -0.003 41.995 42.059 -0.102 0.000 0.908 349 L HN 0.155 nan 8.230 nan 0.000 0.437 350 T N -2.841 111.616 114.554 -0.162 0.000 2.916 350 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 350 T C -0.518 174.116 174.700 -0.110 0.000 1.064 350 T CA -0.824 61.211 62.100 -0.109 0.000 1.011 350 T CB 1.626 70.443 68.868 -0.085 0.000 1.152 350 T HN 0.022 nan 8.240 nan 0.000 0.510 351 L N 1.172 122.351 121.223 -0.072 0.000 2.333 351 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 351 L C 0.521 177.364 176.870 -0.045 0.000 1.010 351 L CA -1.173 53.629 54.840 -0.063 0.000 0.818 351 L CB 1.297 43.330 42.059 -0.043 0.000 1.306 351 L HN 0.902 nan 8.230 nan 0.000 0.430 352 N N 1.280 119.953 118.700 -0.044 0.000 2.738 352 N HA -0.141 4.598 4.740 -0.000 0.000 0.249 352 N C -0.584 174.916 175.510 -0.017 0.000 1.047 352 N CA 0.254 53.289 53.050 -0.025 0.000 0.707 352 N CB -0.308 38.174 38.487 -0.009 0.000 0.937 352 N HN 0.620 nan 8.380 nan 0.000 0.545 353 E N 1.216 121.392 120.200 -0.040 0.000 2.415 353 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 353 E C -1.694 174.924 176.600 0.031 0.000 0.995 353 E CA -0.868 55.518 56.400 -0.024 0.000 0.915 353 E CB 0.243 29.873 29.700 -0.116 0.000 0.951 353 E HN 0.261 nan 8.360 nan 0.000 0.449 354 P HA 0.000 nan 4.420 nan 0.000 0.266 354 P C -0.146 177.241 177.300 0.146 0.000 1.195 354 P CA -0.064 63.085 63.100 0.081 0.000 0.768 354 P CB 0.510 32.249 31.700 0.065 0.000 0.838 355 K N 2.844 123.288 120.400 0.074 0.000 2.154 355 K HA 0.286 4.606 4.320 -0.000 0.000 0.264 355 K C -0.281 176.284 176.600 -0.059 0.000 1.008 355 K CA -0.357 55.957 56.287 0.045 0.000 0.937 355 K CB -0.018 32.479 32.500 -0.004 0.000 1.002 355 K HN 0.326 nan 8.250 nan 0.000 0.469 356 I N 5.002 125.436 120.570 -0.227 0.000 2.436 356 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 356 I C -0.200 175.829 176.117 -0.147 0.000 1.083 356 I CA 0.016 61.158 61.300 -0.262 0.000 1.372 356 I CB 0.198 37.891 38.000 -0.512 0.000 1.408 356 I HN 0.406 nan 8.210 nan 0.000 0.516 357 I N 6.381 126.902 120.570 -0.082 0.000 2.448 357 I HA 0.189 4.359 4.170 -0.000 0.000 0.281 357 I C -0.057 176.044 176.117 -0.027 0.000 1.027 357 I CA -0.268 61.001 61.300 -0.052 0.000 1.111 357 I CB 1.260 39.236 38.000 -0.039 0.000 1.236 357 I HN 0.607 nan 8.210 nan 0.000 0.452 358 D N 5.199 125.586 120.400 -0.022 0.000 2.870 358 D HA -0.193 4.447 4.640 -0.000 0.000 0.228 358 D C 1.070 177.386 176.300 0.025 0.000 1.147 358 D CA 1.696 55.696 54.000 -0.000 0.000 0.757 358 D CB -0.766 40.034 40.800 -0.001 0.000 1.091 358 D HN 1.123 nan 8.370 nan 0.000 0.429 359 G N -2.334 106.489 108.800 0.038 0.000 2.159 359 G HA2 0.045 4.005 3.960 -0.000 0.000 0.256 359 G HA3 0.045 4.005 3.960 -0.000 0.000 0.256 359 G C 0.407 175.390 174.900 0.139 0.000 0.977 359 G CA 0.899 46.077 45.100 0.130 0.000 0.652 359 G HN 1.430 nan 8.290 nan 0.000 0.531 360 A N -0.329 122.524 122.820 0.055 0.000 2.354 360 A HA 0.939 5.258 4.320 -0.000 0.000 0.321 360 A C -0.105 177.463 177.584 -0.027 0.000 1.125 360 A CA -0.325 51.718 52.037 0.010 0.000 0.799 360 A CB 1.304 20.297 19.000 -0.013 0.000 1.293 360 A HN 1.740 nan 8.150 nan 0.000 0.452 361 I N -1.280 119.243 120.570 -0.077 0.000 2.533 361 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 361 I C -0.655 175.410 176.117 -0.088 0.000 1.056 361 I CA -0.598 60.644 61.300 -0.097 0.000 1.057 361 I CB 1.933 39.828 38.000 -0.175 0.000 1.240 361 I HN 0.470 nan 8.210 nan 0.000 0.423 362 E N 5.119 125.285 120.200 -0.058 0.000 2.414 362 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 362 E C -0.659 175.904 176.600 -0.062 0.000 1.000 362 E CA -0.040 56.327 56.400 -0.055 0.000 0.914 362 E CB 1.797 31.480 29.700 -0.029 0.000 0.948 362 E HN 0.510 nan 8.360 nan 0.000 0.444 363 V N 3.471 123.326 119.914 -0.099 0.000 2.348 363 V HA 0.092 4.212 4.120 -0.000 0.000 0.270 363 V C 0.756 176.831 176.094 -0.032 0.000 1.037 363 V CA -0.685 61.538 62.300 -0.127 0.000 0.872 363 V CB 0.797 32.459 31.823 -0.267 0.000 1.002 363 V HN 0.659 nan 8.190 nan 0.000 0.464 364 S N 2.670 118.389 115.700 0.032 0.000 2.600 364 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 364 S C 0.686 175.409 174.600 0.205 0.000 1.325 364 S CA -0.114 58.146 58.200 0.099 0.000 1.002 364 S CB 0.901 64.153 63.200 0.088 0.000 0.921 364 S HN 0.868 nan 8.310 nan 0.000 0.554 365 D N -0.249 120.255 120.400 0.173 0.000 2.336 365 D HA 0.073 4.712 4.640 -0.000 0.000 0.228 365 D C -0.206 176.140 176.300 0.078 0.000 1.120 365 D CA -0.310 53.780 54.000 0.150 0.000 0.839 365 D CB -0.210 40.669 40.800 0.132 0.000 0.932 365 D HN 0.443 nan 8.370 nan 0.000 0.509 366 K N 1.509 121.966 120.400 0.095 0.000 2.436 366 K HA 0.176 4.496 4.320 -0.000 0.000 0.275 366 K C -2.340 174.286 176.600 0.044 0.000 0.999 366 K CA -1.277 55.047 56.287 0.062 0.000 0.980 366 K CB 0.391 32.932 32.500 0.068 0.000 0.919 366 K HN 0.018 nan 8.250 nan 0.000 0.484 367 P HA -0.116 nan 4.420 nan 0.000 0.266 367 P C 0.518 177.799 177.300 -0.032 0.000 1.193 367 P CA 0.825 63.913 63.100 -0.020 0.000 0.770 367 P CB 0.551 32.237 31.700 -0.024 0.000 0.836 368 G N 1.811 110.576 108.800 -0.059 0.000 2.574 368 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.286 368 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.286 368 G C 0.785 175.543 174.900 -0.236 0.000 1.212 368 G CA 0.227 45.273 45.100 -0.089 0.000 0.979 368 G HN 0.497 nan 8.290 nan 0.000 0.557 369 L N 2.035 123.137 121.223 -0.201 0.000 2.492 369 L HA 0.330 4.669 4.340 -0.000 0.000 0.223 369 L C 2.310 179.195 176.870 0.025 0.000 1.132 369 L CA 1.000 55.658 54.840 -0.303 0.000 0.850 369 L CB -0.541 41.450 42.059 -0.114 0.000 0.966 369 L HN 1.988 nan 8.230 nan 0.000 0.454 370 G N 1.448 110.281 108.800 0.054 0.000 2.198 370 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 370 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 370 G C 0.116 175.068 174.900 0.087 0.000 1.042 370 G CA -0.134 45.032 45.100 0.110 0.000 0.791 370 G HN 0.305 nan 8.290 nan 0.000 0.502 371 I N 0.141 120.748 120.570 0.061 0.000 2.496 371 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 371 I C 0.783 176.927 176.117 0.046 0.000 1.080 371 I CA 0.006 61.337 61.300 0.051 0.000 1.404 371 I CB 1.290 39.321 38.000 0.051 0.000 1.403 371 I HN 0.246 nan 8.210 nan 0.000 0.539 372 E N 6.798 127.015 120.200 0.029 0.000 2.173 372 E HA 0.279 4.629 4.350 -0.000 0.000 0.249 372 E C -1.097 175.504 176.600 0.001 0.000 0.923 372 E CA -0.857 55.555 56.400 0.021 0.000 0.754 372 E CB 0.905 30.612 29.700 0.012 0.000 1.177 372 E HN 0.406 nan 8.360 nan 0.000 0.430 373 L N 4.135 125.362 121.223 0.007 0.000 2.397 373 L HA 0.203 4.543 4.340 -0.000 0.000 0.271 373 L C 0.116 176.949 176.870 -0.062 0.000 1.148 373 L CA -0.024 54.789 54.840 -0.044 0.000 0.825 373 L CB 0.878 42.887 42.059 -0.085 0.000 1.117 373 L HN 0.432 nan 8.230 nan 0.000 0.456 374 N N 4.796 123.456 118.700 -0.068 0.000 2.739 374 N HA 0.068 4.808 4.740 -0.000 0.000 0.266 374 N C 1.048 176.537 175.510 -0.035 0.000 1.168 374 N CA 0.236 53.266 53.050 -0.034 0.000 1.055 374 N CB 0.002 38.470 38.487 -0.032 0.000 1.393 374 N HN 0.701 nan 8.380 nan 0.000 0.514 375 I N 1.314 121.835 120.570 -0.082 0.000 2.286 375 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 375 I C 1.786 177.867 176.117 -0.061 0.000 1.115 375 I CA 1.082 62.290 61.300 -0.153 0.000 1.392 375 I CB 0.062 38.013 38.000 -0.082 0.000 1.065 375 I HN 0.500 nan 8.210 nan 0.000 0.418 376 E N 0.456 120.660 120.200 0.007 0.000 2.077 376 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 376 E C 2.090 178.712 176.600 0.036 0.000 0.989 376 E CA 1.362 57.777 56.400 0.026 0.000 0.800 376 E CB -0.221 29.502 29.700 0.039 0.000 0.746 376 E HN 0.447 nan 8.360 nan 0.000 0.452 377 F N 1.248 121.158 119.950 -0.067 0.000 2.171 377 F HA -0.187 4.340 4.527 -0.001 0.000 0.300 377 F C 2.018 177.778 175.800 -0.067 0.000 1.090 377 F CA 0.937 58.900 58.000 -0.062 0.000 1.293 377 F CB -0.011 38.949 39.000 -0.067 0.000 1.013 377 F HN -0.212 nan 8.300 nan 0.000 0.486 378 V N 0.583 120.454 119.914 -0.072 0.000 2.307 378 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 378 V C 2.203 178.208 176.094 -0.149 0.000 1.045 378 V CA 2.225 64.430 62.300 -0.159 0.000 1.024 378 V CB -0.728 30.976 31.823 -0.199 0.000 0.651 378 V HN 0.321 nan 8.190 nan 0.000 0.449 379 E N -0.198 119.949 120.200 -0.088 0.000 2.077 379 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 379 E C 2.312 178.859 176.600 -0.088 0.000 0.989 379 E CA 1.389 57.767 56.400 -0.035 0.000 0.800 379 E CB -0.188 29.518 29.700 0.010 0.000 0.746 379 E HN 0.629 nan 8.360 nan 0.000 0.452 380 Q N 0.219 119.933 119.800 -0.143 0.000 2.045 380 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 380 Q C 2.541 178.402 176.000 -0.232 0.000 0.991 380 Q CA 2.314 58.011 55.803 -0.176 0.000 0.851 380 Q CB -0.086 28.528 28.738 -0.207 0.000 0.911 380 Q HN 0.348 nan 8.270 nan 0.000 0.418 381 V N -2.515 117.171 119.914 -0.380 0.000 2.535 381 V HA -0.095 4.024 4.120 -0.000 0.000 0.246 381 V C 2.245 178.233 176.094 -0.176 0.000 1.045 381 V CA 1.652 63.745 62.300 -0.346 0.000 1.058 381 V CB -1.155 30.326 31.823 -0.570 0.000 0.689 381 V HN 0.452 nan 8.190 nan 0.000 0.461 382 T N -2.368 112.107 114.554 -0.131 0.000 2.904 382 T HA 0.269 4.619 4.350 -0.000 0.000 0.267 382 T C 1.961 176.640 174.700 -0.034 0.000 1.059 382 T CA 1.925 63.995 62.100 -0.050 0.000 1.137 382 T CB -0.041 68.827 68.868 -0.000 0.000 0.879 382 T HN 1.571 nan 8.240 nan 0.000 0.467 383 G N 0.367 109.141 108.800 -0.044 0.000 2.284 383 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.230 383 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.230 383 G C 0.257 175.152 174.900 -0.008 0.000 1.021 383 G CA 0.789 45.872 45.100 -0.027 0.000 0.619 383 G HN 1.243 nan 8.290 nan 0.000 0.510 384 H N 1.675 120.748 119.070 0.006 0.000 2.499 384 H HA 0.797 5.353 4.556 -0.000 0.000 0.352 384 H C 0.719 176.070 175.328 0.039 0.000 1.237 384 H CA 0.418 56.477 56.048 0.018 0.000 1.343 384 H CB 0.619 30.392 29.762 0.019 0.000 1.578 384 H HN 0.667 nan 8.280 nan 0.000 0.577 385 K N 1.306 121.727 120.400 0.035 0.000 2.205 385 K HA 0.336 4.655 4.320 -0.000 0.000 0.279 385 K C -1.251 175.395 176.600 0.077 0.000 1.027 385 K CA -0.433 55.888 56.287 0.056 0.000 0.932 385 K CB 0.847 33.365 32.500 0.030 0.000 1.032 385 K HN 0.504 nan 8.250 nan 0.000 0.466 386 F N 0.000 119.929 119.950 -0.034 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 386 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 386 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574