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_Q 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 0.000 177.574 177.584 -0.017 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 5 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 6 N N -0.135 118.558 118.700 -0.012 0.000 2.515 6 N HA 0.553 5.293 4.740 -0.000 0.000 0.279 6 N C -0.385 175.125 175.510 -0.001 0.000 1.164 6 N CA -0.524 52.520 53.050 -0.011 0.000 0.982 6 N CB 1.024 39.505 38.487 -0.010 0.000 1.170 6 N HN 0.588 nan 8.380 nan 0.000 0.474 7 I N 1.616 122.188 120.570 0.002 0.000 2.683 7 I HA -0.116 4.054 4.170 -0.000 0.000 0.286 7 I C 0.873 177.000 176.117 0.017 0.000 1.175 7 I CA 0.186 61.496 61.300 0.017 0.000 1.429 7 I CB 0.643 38.657 38.000 0.024 0.000 1.371 7 I HN 0.441 nan 8.210 nan 0.000 0.569 8 V N 4.055 123.982 119.914 0.022 0.000 3.570 8 V HA 0.110 4.230 4.120 -0.000 0.000 0.257 8 V C 0.295 176.400 176.094 0.018 0.000 1.272 8 V CA 0.718 63.027 62.300 0.016 0.000 1.079 8 V CB 0.393 32.224 31.823 0.013 0.000 0.829 8 V HN 0.897 nan 8.190 nan 0.000 0.454 9 S N -1.166 114.550 115.700 0.028 0.000 2.552 9 S HA 0.729 5.199 4.470 -0.000 0.000 0.272 9 S C -1.398 173.233 174.600 0.052 0.000 1.150 9 S CA -0.617 57.600 58.200 0.029 0.000 0.849 9 S CB 2.353 65.560 63.200 0.011 0.000 1.113 9 S HN -0.124 nan 8.310 nan 0.000 0.458 10 V N 1.379 121.337 119.914 0.072 0.000 2.638 10 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 10 V C -0.825 175.361 176.094 0.153 0.000 1.052 10 V CA -0.474 61.903 62.300 0.128 0.000 0.885 10 V CB 1.686 33.620 31.823 0.185 0.000 0.999 10 V HN 0.990 nan 8.190 nan 0.000 0.424 11 E N 3.506 123.799 120.200 0.154 0.000 2.210 11 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 11 E C -1.520 175.251 176.600 0.286 0.000 0.883 11 E CA -0.447 56.055 56.400 0.170 0.000 0.761 11 E CB 2.515 32.231 29.700 0.027 0.000 1.156 11 E HN 0.573 nan 8.360 nan 0.000 0.412 12 F N 3.306 123.275 119.950 0.031 0.000 2.371 12 F HA 0.360 4.887 4.527 -0.000 0.000 0.363 12 F C 0.116 175.939 175.800 0.038 0.000 1.122 12 F CA -0.700 57.330 58.000 0.051 0.000 1.129 12 F CB 0.610 39.655 39.000 0.075 0.000 1.173 12 F HN 0.254 nan 8.300 nan 0.000 0.489 13 I N 6.488 127.132 120.570 0.125 0.000 2.310 13 I HA 0.245 4.414 4.170 -0.000 0.000 0.287 13 I C -2.307 173.860 176.117 0.084 0.000 1.073 13 I CA -2.182 59.171 61.300 0.088 0.000 1.216 13 I CB 0.527 38.564 38.000 0.061 0.000 1.415 13 I HN 0.256 nan 8.210 nan 0.000 0.480 14 P HA 0.030 nan 4.420 nan 0.000 0.264 14 P C -0.676 176.655 177.300 0.053 0.000 1.193 14 P CA 0.091 63.240 63.100 0.083 0.000 0.763 14 P CB 0.675 32.423 31.700 0.080 0.000 0.810 15 V N 4.851 124.795 119.914 0.051 0.000 2.444 15 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 15 V C -0.006 176.115 176.094 0.045 0.000 1.022 15 V CA -0.266 62.055 62.300 0.035 0.000 0.850 15 V CB 1.569 33.420 31.823 0.046 0.000 0.992 15 V HN 0.489 nan 8.190 nan 0.000 0.426 16 N N 3.783 122.500 118.700 0.028 0.000 2.690 16 N HA 0.384 5.124 4.740 -0.000 0.000 0.255 16 N C -0.906 174.625 175.510 0.035 0.000 1.195 16 N CA 0.070 53.143 53.050 0.039 0.000 0.790 16 N CB 1.890 40.397 38.487 0.033 0.000 1.216 16 N HN 0.394 nan 8.380 nan 0.000 0.528 17 V N 0.909 120.859 119.914 0.060 0.000 2.997 17 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 17 V C 0.321 176.455 176.094 0.066 0.000 1.066 17 V CA -0.260 62.081 62.300 0.069 0.000 1.039 17 V CB 1.669 33.569 31.823 0.127 0.000 1.081 17 V HN 0.658 nan 8.190 nan 0.000 0.467 24 E N 2.660 122.939 120.200 0.133 0.000 2.070 24 E HA 0.589 4.939 4.350 -0.000 0.000 0.261 24 E C -0.211 176.459 176.600 0.116 0.000 0.926 24 E CA -0.327 56.162 56.400 0.148 0.000 0.760 24 E CB 0.209 30.002 29.700 0.156 0.000 1.133 24 E HN 0.751 nan 8.360 nan 0.000 0.420 25 N N 1.667 120.431 118.700 0.106 0.000 3.106 25 N HA 0.522 5.261 4.740 -0.000 0.000 0.253 25 N C -1.227 174.328 175.510 0.074 0.000 1.506 25 N CA -0.775 52.327 53.050 0.087 0.000 0.876 25 N CB 2.041 40.575 38.487 0.078 0.000 1.452 25 N HN 0.192 nan 8.380 nan 0.000 0.542 26 T N -1.496 113.097 114.554 0.065 0.000 2.718 26 T HA 0.579 4.929 4.350 -0.000 0.000 0.306 26 T C -2.158 172.573 174.700 0.051 0.000 1.485 26 T CA -0.552 61.578 62.100 0.049 0.000 0.997 26 T CB 0.996 69.883 68.868 0.033 0.000 1.504 26 T HN 0.451 nan 8.240 nan 0.000 0.497 27 V N 3.005 122.939 119.914 0.034 0.000 2.409 27 V HA 0.521 4.641 4.120 -0.000 0.000 0.290 27 V C -0.060 176.003 176.094 -0.052 0.000 1.017 27 V CA -0.756 61.560 62.300 0.027 0.000 0.841 27 V CB 1.067 32.938 31.823 0.081 0.000 1.003 27 V HN 0.731 nan 8.190 nan 0.000 0.426 28 I N 4.553 125.105 120.570 -0.030 0.000 2.441 28 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 28 I C -0.157 175.876 176.117 -0.140 0.000 1.049 28 I CA -0.251 61.021 61.300 -0.046 0.000 1.381 28 I CB 1.441 39.462 38.000 0.036 0.000 1.409 28 I HN 0.288 nan 8.210 nan 0.000 0.523 29 V N 6.937 126.733 119.914 -0.197 0.000 2.370 29 V HA 0.294 4.414 4.120 -0.000 0.000 0.283 29 V C -0.006 176.044 176.094 -0.074 0.000 1.023 29 V CA -0.681 61.449 62.300 -0.284 0.000 0.857 29 V CB 1.434 32.989 31.823 -0.446 0.000 0.985 29 V HN 0.623 nan 8.190 nan 0.000 0.443 30 K N 4.355 124.734 120.400 -0.035 0.000 2.307 30 K HA 0.707 5.027 4.320 -0.000 0.000 0.263 30 K C -1.493 175.133 176.600 0.043 0.000 0.973 30 K CA -0.446 55.843 56.287 0.003 0.000 0.846 30 K CB 1.741 34.164 32.500 -0.129 0.000 1.100 30 K HN 0.477 nan 8.250 nan 0.000 0.438 31 V N 3.830 123.807 119.914 0.105 0.000 2.378 31 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 31 V C -0.573 175.601 176.094 0.134 0.000 1.016 31 V CA -0.704 61.660 62.300 0.107 0.000 0.840 31 V CB 1.670 33.557 31.823 0.107 0.000 0.994 31 V HN 0.854 nan 8.190 nan 0.000 0.431 32 T N 3.909 118.522 114.554 0.099 0.000 2.829 32 T HA 0.525 4.874 4.350 -0.000 0.000 0.280 32 T C -0.466 174.274 174.700 0.066 0.000 0.999 32 T CA -0.605 61.561 62.100 0.109 0.000 0.983 32 T CB 1.704 70.621 68.868 0.080 0.000 0.968 32 T HN 0.892 nan 8.240 nan 0.000 0.446 33 D N 0.845 121.280 120.400 0.057 0.000 2.529 33 D HA 0.242 4.882 4.640 -0.000 0.000 0.273 33 D C 0.927 177.242 176.300 0.025 0.000 1.197 33 D CA -0.774 53.245 54.000 0.031 0.000 1.070 33 D CB 0.533 41.344 40.800 0.017 0.000 1.134 33 D HN 0.458 nan 8.370 nan 0.000 0.590 34 E N -1.214 118.994 120.200 0.014 0.000 2.265 34 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 34 E C 0.823 177.431 176.600 0.013 0.000 0.996 34 E CA 0.695 57.101 56.400 0.010 0.000 0.832 34 E CB -0.070 29.633 29.700 0.004 0.000 0.756 34 E HN 0.320 nan 8.360 nan 0.000 0.491 35 N N -0.816 117.892 118.700 0.014 0.000 2.353 35 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 35 N C 1.042 176.568 175.510 0.026 0.000 1.098 35 N CA 0.890 53.949 53.050 0.015 0.000 0.872 35 N CB 1.410 39.901 38.487 0.007 0.000 0.970 35 N HN 0.276 nan 8.380 nan 0.000 0.467 36 G N 0.020 108.844 108.800 0.040 0.000 2.195 36 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 36 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 36 G C 0.096 175.057 174.900 0.102 0.000 0.984 36 G CA 0.160 45.302 45.100 0.069 0.000 0.633 36 G HN 0.171 nan 8.290 nan 0.000 0.525 37 V N 1.715 121.656 119.914 0.044 0.000 2.740 37 V HA 0.520 4.639 4.120 -0.000 0.000 0.303 37 V C 0.399 176.523 176.094 0.050 0.000 1.054 37 V CA 0.512 62.800 62.300 -0.020 0.000 1.106 37 V CB 0.278 32.068 31.823 -0.055 0.000 0.957 37 V HN 0.697 nan 8.190 nan 0.000 0.486 38 Y N 1.825 122.149 120.300 0.040 0.000 2.576 38 Y HA 0.915 5.465 4.550 -0.000 0.000 0.346 38 Y C 0.081 176.016 175.900 0.058 0.000 1.018 38 Y CA -1.296 56.829 58.100 0.042 0.000 1.050 38 Y CB 1.719 40.203 38.460 0.039 0.000 1.280 38 Y HN 0.697 nan 8.280 nan 0.000 0.474 39 G N 1.916 110.878 108.800 0.269 0.000 2.453 39 G HA2 0.665 4.625 3.960 -0.000 0.000 0.323 39 G HA3 0.665 4.625 3.960 -0.000 0.000 0.323 39 G C -1.937 173.124 174.900 0.269 0.000 1.198 39 G CA -1.189 44.032 45.100 0.201 0.000 0.959 39 G HN 0.747 nan 8.290 nan 0.000 0.482 40 L N 0.869 122.221 121.223 0.214 0.000 2.362 40 L HA 0.794 5.133 4.340 -0.000 0.000 0.275 40 L C 0.618 177.543 176.870 0.091 0.000 0.998 40 L CA -0.598 54.345 54.840 0.171 0.000 0.820 40 L CB 2.261 44.440 42.059 0.200 0.000 1.270 40 L HN 0.767 nan 8.230 nan 0.000 0.415 41 G N 1.637 110.464 108.800 0.045 0.000 2.866 41 G HA2 0.714 4.674 3.960 -0.000 0.000 0.289 41 G HA3 0.714 4.674 3.960 -0.000 0.000 0.289 41 G C -1.847 173.032 174.900 -0.034 0.000 1.396 41 G CA -0.352 44.756 45.100 0.013 0.000 0.848 41 G HN 0.602 nan 8.290 nan 0.000 0.515 42 E N -1.368 118.806 120.200 -0.043 0.000 2.356 42 E HA 0.668 5.017 4.350 -0.000 0.000 0.275 42 E C -0.999 175.570 176.600 -0.051 0.000 0.904 42 E CA -1.120 55.240 56.400 -0.066 0.000 0.757 42 E CB 2.160 31.835 29.700 -0.042 0.000 1.232 42 E HN 0.812 nan 8.360 nan 0.000 0.442 43 A N 2.346 125.127 122.820 -0.064 0.000 2.340 43 A HA 0.454 4.774 4.320 -0.000 0.000 0.331 43 A C -0.599 176.993 177.584 0.014 0.000 1.140 43 A CA -0.684 51.359 52.037 0.010 0.000 0.801 43 A CB 1.446 20.483 19.000 0.062 0.000 1.234 43 A HN 0.743 nan 8.150 nan 0.000 0.469 44 D N -0.044 120.328 120.400 -0.047 0.000 2.398 44 D HA 0.544 5.184 4.640 -0.000 0.000 0.247 44 D C 0.646 176.960 176.300 0.024 0.000 1.227 44 D CA 1.540 55.441 54.000 -0.165 0.000 0.980 44 D CB 0.938 41.391 40.800 -0.578 0.000 1.106 44 D HN 1.426 nan 8.370 nan 0.000 0.493 45 G N 0.149 108.969 108.800 0.034 0.000 2.515 45 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.686 45 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.686 45 G C -2.831 172.158 174.900 0.149 0.000 1.274 45 G CA -0.925 44.312 45.100 0.228 0.000 0.874 45 G HN 0.495 nan 8.290 nan 0.000 0.631 46 P HA 0.263 nan 4.420 nan 0.000 0.267 46 P C -1.867 175.503 177.300 0.118 0.000 1.209 46 P CA -1.027 62.138 63.100 0.108 0.000 0.763 46 P CB 0.630 32.386 31.700 0.094 0.000 0.816 47 P HA -0.171 nan 4.420 nan 0.000 0.214 47 P C 1.398 178.773 177.300 0.125 0.000 1.162 47 P CA 1.543 64.714 63.100 0.118 0.000 0.879 47 P CB 0.026 31.781 31.700 0.092 0.000 0.786 48 E N -0.964 119.293 120.200 0.096 0.000 2.110 48 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 48 E C 2.197 178.852 176.600 0.092 0.000 0.988 48 E CA 0.858 57.310 56.400 0.085 0.000 0.804 48 E CB -1.367 28.370 29.700 0.062 0.000 0.745 48 E HN 0.224 nan 8.360 nan 0.000 0.458 49 C N 0.866 120.223 119.300 0.096 0.000 2.425 49 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 49 C C 2.550 177.621 174.990 0.135 0.000 1.280 49 C CA 0.654 59.732 59.018 0.100 0.000 1.744 49 C CB -0.735 27.059 27.740 0.090 0.000 1.989 49 C HN 0.318 nan 8.230 nan 0.000 0.491 50 M N 0.860 120.557 119.600 0.162 0.000 2.175 50 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 50 M C 2.109 178.518 176.300 0.183 0.000 1.063 50 M CA 1.612 57.040 55.300 0.214 0.000 1.119 50 M CB -1.612 31.175 32.600 0.312 0.000 1.377 50 M HN 0.524 nan 8.290 nan 0.000 0.415 51 K N 0.678 121.188 120.400 0.182 0.000 2.032 51 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 51 K C 1.969 178.572 176.600 0.005 0.000 1.048 51 K CA 1.872 58.226 56.287 0.111 0.000 0.927 51 K CB -0.116 32.459 32.500 0.124 0.000 0.712 51 K HN 0.220 nan 8.250 nan 0.000 0.441 52 A N 0.318 123.160 122.820 0.037 0.000 1.969 52 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 52 A C 2.006 179.575 177.584 -0.024 0.000 1.169 52 A CA 1.197 53.235 52.037 0.003 0.000 0.635 52 A CB -0.798 18.216 19.000 0.024 0.000 0.810 52 A HN 0.543 nan 8.150 nan 0.000 0.445 53 F N 1.986 121.866 119.950 -0.116 0.000 2.126 53 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 53 F C 2.562 178.214 175.800 -0.247 0.000 1.096 53 F CA 2.104 60.015 58.000 -0.149 0.000 1.255 53 F CB -0.098 38.829 39.000 -0.123 0.000 0.997 53 F HN 0.303 nan 8.300 nan 0.000 0.479 54 S N -1.237 114.325 115.700 -0.230 0.000 2.603 54 S HA -0.000 4.469 4.470 -0.000 0.000 0.220 54 S C 1.112 175.532 174.600 -0.299 0.000 0.967 54 S CA 0.591 58.517 58.200 -0.457 0.000 0.920 54 S CB -0.437 62.065 63.200 -1.164 0.000 0.773 54 S HN 0.602 nan 8.310 nan 0.000 0.529 55 E N 1.261 121.328 120.200 -0.222 0.000 2.558 55 E HA 0.325 4.675 4.350 -0.000 0.000 0.205 55 E C 0.483 176.987 176.600 -0.160 0.000 1.006 55 E CA -0.377 55.931 56.400 -0.153 0.000 0.961 55 E CB 0.449 30.093 29.700 -0.093 0.000 1.044 55 E HN 0.782 nan 8.360 nan 0.000 0.465 56 I N -1.139 119.291 120.570 -0.233 0.000 2.938 56 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 56 I C 0.292 176.303 176.117 -0.176 0.000 1.182 56 I CA -0.476 60.692 61.300 -0.220 0.000 1.388 56 I CB 0.743 38.553 38.000 -0.317 0.000 1.390 56 I HN -0.235 nan 8.210 nan 0.000 0.600 57 E N 3.310 123.423 120.200 -0.146 0.000 2.266 57 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 57 E C -0.754 175.761 176.600 -0.142 0.000 1.018 57 E CA -0.538 55.789 56.400 -0.123 0.000 0.840 57 E CB 0.726 30.369 29.700 -0.094 0.000 1.082 57 E HN 0.560 nan 8.360 nan 0.000 0.395 58 N N 2.501 121.122 118.700 -0.132 0.000 2.353 58 N HA -0.048 4.691 4.740 -0.000 0.000 0.248 58 N C 0.321 175.740 175.510 -0.151 0.000 1.240 58 N CA 0.548 53.510 53.050 -0.147 0.000 0.862 58 N CB 0.546 38.960 38.487 -0.121 0.000 1.086 58 N HN 0.562 nan 8.380 nan 0.000 0.453 59 E N -0.104 119.973 120.200 -0.206 0.000 2.475 59 E HA 0.033 4.383 4.350 -0.000 0.000 0.205 59 E C -0.367 176.158 176.600 -0.125 0.000 0.822 59 E CA 0.170 56.460 56.400 -0.184 0.000 1.240 59 E CB 0.520 30.082 29.700 -0.228 0.000 1.222 59 E HN 0.849 nan 8.360 nan 0.000 0.581 60 H N -1.817 117.160 119.070 -0.155 0.000 2.888 60 H HA 0.299 4.854 4.556 -0.000 0.000 0.267 60 H C 0.172 175.360 175.328 -0.234 0.000 1.482 60 H CA -0.684 55.248 56.048 -0.193 0.000 1.165 60 H CB 0.743 30.377 29.762 -0.214 0.000 1.866 60 H HN -0.182 nan 8.280 nan 0.000 0.599 61 K N -0.656 119.696 120.400 -0.080 0.000 2.103 61 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 61 K C -0.076 176.232 176.600 -0.487 0.000 1.048 61 K CA 1.780 57.778 56.287 -0.481 0.000 0.930 61 K CB 0.043 31.927 32.500 -1.027 0.000 0.716 61 K HN 0.599 nan 8.250 nan 0.000 0.444 62 W N 0.656 122.118 121.300 0.269 0.000 3.067 62 W HA 0.275 4.934 4.660 -0.000 0.000 0.417 62 W C -0.353 176.189 176.519 0.039 0.000 1.029 62 W CA -0.369 57.093 57.345 0.194 0.000 1.992 62 W CB 0.106 29.770 29.460 0.340 0.000 1.122 62 W HN -0.014 nan 8.180 nan 0.000 0.681 63 L N 2.844 123.966 121.223 -0.169 0.000 2.492 63 L HA 0.330 4.669 4.340 -0.000 0.000 0.259 63 L C -1.036 175.659 176.870 -0.291 0.000 1.229 63 L CA 0.138 54.782 54.840 -0.326 0.000 0.903 63 L CB 0.131 41.734 42.059 -0.759 0.000 1.114 63 L HN -0.209 nan 8.230 nan 0.000 0.494 64 N N 1.620 120.214 118.700 -0.175 0.000 2.265 64 N HA 0.252 4.992 4.740 -0.000 0.000 0.300 64 N C -0.843 174.568 175.510 -0.165 0.000 1.148 64 N CA -0.732 52.222 53.050 -0.159 0.000 0.772 64 N CB 2.067 40.486 38.487 -0.113 0.000 1.434 64 N HN 0.417 nan 8.380 nan 0.000 0.481 65 N N 1.666 120.266 118.700 -0.167 0.000 2.359 65 N HA -0.074 4.666 4.740 -0.000 0.000 0.261 65 N C 1.135 176.575 175.510 -0.116 0.000 1.267 65 N CA 0.118 53.061 53.050 -0.179 0.000 0.864 65 N CB 0.626 39.025 38.487 -0.147 0.000 1.063 65 N HN 0.636 nan 8.380 nan 0.000 0.474 66 I N 4.311 124.814 120.570 -0.112 0.000 2.335 66 I HA -0.285 3.884 4.170 -0.000 0.000 0.251 66 I C 1.744 177.877 176.117 0.028 0.000 1.129 66 I CA 1.422 62.722 61.300 0.001 0.000 1.402 66 I CB 0.125 38.188 38.000 0.105 0.000 1.069 66 I HN 0.600 nan 8.210 nan 0.000 0.424 67 K N 0.478 120.881 120.400 0.005 0.000 2.209 67 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 67 K C 1.732 178.346 176.600 0.023 0.000 1.048 67 K CA 1.364 57.673 56.287 0.037 0.000 0.940 67 K CB -0.097 32.416 32.500 0.023 0.000 0.729 67 K HN 0.474 nan 8.250 nan 0.000 0.451 68 E N 0.169 120.367 120.200 -0.004 0.000 2.427 68 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 68 E C 1.671 178.273 176.600 0.004 0.000 1.028 68 E CA 0.486 56.880 56.400 -0.009 0.000 0.864 68 E CB 0.115 29.796 29.700 -0.032 0.000 0.813 68 E HN 0.321 nan 8.360 nan 0.000 0.514 69 A N 0.878 123.709 122.820 0.018 0.000 2.119 69 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 69 A C 2.235 179.843 177.584 0.040 0.000 1.152 69 A CA 0.993 53.049 52.037 0.032 0.000 0.708 69 A CB -0.036 18.992 19.000 0.047 0.000 0.805 69 A HN 0.225 nan 8.150 nan 0.000 0.460 70 V N -4.011 115.929 119.914 0.044 0.000 3.484 70 V HA 0.322 4.442 4.120 -0.000 0.000 0.252 70 V C 0.580 176.693 176.094 0.031 0.000 1.282 70 V CA -0.579 61.747 62.300 0.044 0.000 1.104 70 V CB -0.554 31.310 31.823 0.068 0.000 0.868 70 V HN 0.141 nan 8.190 nan 0.000 0.457 71 I N 3.282 123.868 120.570 0.028 0.000 2.752 71 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 71 I C 1.647 177.769 176.117 0.008 0.000 1.197 71 I CA 1.845 63.156 61.300 0.018 0.000 1.432 71 I CB -0.433 37.574 38.000 0.012 0.000 1.359 71 I HN 0.665 nan 8.210 nan 0.000 0.571 72 G N 5.826 114.629 108.800 0.005 0.000 2.157 72 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.248 72 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.248 72 G C 0.456 175.353 174.900 -0.005 0.000 0.979 72 G CA -0.346 44.753 45.100 -0.001 0.000 0.650 72 G HN 0.505 nan 8.290 nan 0.000 0.529 73 R N 0.198 120.696 120.500 -0.004 0.000 2.758 73 R HA 0.558 4.897 4.340 -0.000 0.000 0.265 73 R C -1.039 175.243 176.300 -0.031 0.000 1.016 73 R CA -0.982 55.109 56.100 -0.014 0.000 1.040 73 R CB 0.704 31.000 30.300 -0.007 0.000 1.152 73 R HN 0.185 nan 8.270 nan 0.000 0.503 74 D N 2.211 122.579 120.400 -0.053 0.000 2.313 74 D HA 0.175 4.815 4.640 -0.000 0.000 0.239 74 D C -1.518 174.697 176.300 -0.141 0.000 1.142 74 D CA -2.148 51.801 54.000 -0.085 0.000 0.847 74 D CB 1.290 42.035 40.800 -0.091 0.000 1.082 74 D HN 0.076 nan 8.370 nan 0.000 0.480 75 P HA -0.095 nan 4.420 nan 0.000 0.228 75 P C 1.636 178.646 177.300 -0.482 0.000 1.151 75 P CA 0.228 63.213 63.100 -0.192 0.000 0.770 75 P CB 0.502 32.150 31.700 -0.087 0.000 0.786 76 L N 0.065 120.998 121.223 -0.482 0.000 2.291 76 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 76 L C 0.806 177.080 176.870 -0.993 0.000 1.120 76 L CA 1.109 55.503 54.840 -0.744 0.000 0.799 76 L CB -0.303 41.552 42.059 -0.339 0.000 0.925 76 L HN -0.019 nan 8.230 nan 0.000 0.446 77 E N 0.305 120.149 120.200 -0.592 0.000 2.110 77 E HA -0.019 4.331 4.350 -0.000 0.000 0.300 77 E C 0.676 177.121 176.600 -0.258 0.000 1.278 77 E CA -0.338 55.859 56.400 -0.339 0.000 1.365 77 E CB 0.088 29.696 29.700 -0.153 0.000 1.283 77 E HN 0.280 nan 8.360 nan 0.000 0.490 78 F N 0.746 120.676 119.950 -0.035 0.000 2.069 78 F HA -0.208 4.318 4.527 -0.000 0.000 0.298 78 F C 2.351 178.207 175.800 0.093 0.000 1.113 78 F CA 1.231 59.217 58.000 -0.023 0.000 1.214 78 F CB -0.383 38.572 39.000 -0.074 0.000 0.978 78 F HN 0.196 nan 8.300 nan 0.000 0.474 79 R N 0.136 120.792 120.500 0.261 0.000 2.073 79 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 79 R C 2.488 178.911 176.300 0.205 0.000 1.134 79 R CA 1.236 57.462 56.100 0.209 0.000 0.952 79 R CB -0.943 29.442 30.300 0.142 0.000 0.850 79 R HN 0.302 nan 8.270 nan 0.000 0.433 80 A N 1.403 124.304 122.820 0.134 0.000 1.908 80 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 80 A C 1.749 179.412 177.584 0.131 0.000 1.181 80 A CA 1.853 53.956 52.037 0.110 0.000 0.627 80 A CB -0.716 18.316 19.000 0.054 0.000 0.818 80 A HN 0.430 nan 8.150 nan 0.000 0.445 81 N N -2.256 116.522 118.700 0.130 0.000 2.135 81 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 81 N C 1.797 177.423 175.510 0.193 0.000 1.027 81 N CA 1.316 54.445 53.050 0.130 0.000 0.849 81 N CB -0.317 38.229 38.487 0.098 0.000 1.002 81 N HN 0.616 nan 8.380 nan 0.000 0.425 82 Y N 2.495 122.887 120.300 0.153 0.000 2.081 82 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 82 Y C 1.937 177.953 175.900 0.193 0.000 1.163 82 Y CA 1.634 59.843 58.100 0.181 0.000 1.135 82 Y CB -0.224 38.342 38.460 0.177 0.000 0.970 82 Y HN 0.062 nan 8.280 nan 0.000 0.498 83 N N 0.303 119.257 118.700 0.423 0.000 2.149 83 N HA -0.197 4.542 4.740 -0.000 0.000 0.188 83 N C 1.928 177.579 175.510 0.236 0.000 1.019 83 N CA 1.545 54.790 53.050 0.324 0.000 0.857 83 N CB -0.492 38.151 38.487 0.259 0.000 0.997 83 N HN 0.427 nan 8.380 nan 0.000 0.426 84 R N 0.258 120.863 120.500 0.174 0.000 2.073 84 R HA 0.126 4.465 4.340 -0.000 0.000 0.229 84 R C 2.194 178.563 176.300 0.115 0.000 1.120 84 R CA 0.692 56.873 56.100 0.134 0.000 0.967 84 R CB -0.038 30.320 30.300 0.097 0.000 0.862 84 R HN 0.165 nan 8.270 nan 0.000 0.436 85 M N -0.720 118.932 119.600 0.085 0.000 2.082 85 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 85 M C 2.078 178.422 176.300 0.074 0.000 1.069 85 M CA 1.880 57.214 55.300 0.056 0.000 1.102 85 M CB -0.509 32.098 32.600 0.012 0.000 1.336 85 M HN 0.235 nan 8.290 nan 0.000 0.404 86 Y N 1.192 121.441 120.300 -0.086 0.000 2.163 86 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 86 Y C 1.981 177.946 175.900 0.109 0.000 1.136 86 Y CA 1.831 59.918 58.100 -0.021 0.000 1.147 86 Y CB -0.160 38.283 38.460 -0.029 0.000 0.987 86 Y HN 0.231 nan 8.280 nan 0.000 0.509 87 D N -0.652 119.973 120.400 0.375 0.000 2.104 87 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 87 D C 2.192 178.651 176.300 0.265 0.000 0.994 87 D CA 2.347 56.553 54.000 0.343 0.000 0.830 87 D CB -0.787 40.199 40.800 0.310 0.000 0.959 87 D HN 0.519 nan 8.370 nan 0.000 0.452 88 T N -2.310 112.340 114.554 0.160 0.000 3.160 88 T HA -0.020 4.329 4.350 -0.000 0.000 0.257 88 T C 1.417 176.165 174.700 0.080 0.000 1.147 88 T CA 1.224 63.379 62.100 0.090 0.000 1.064 88 T CB -0.256 68.630 68.868 0.030 0.000 0.949 88 T HN 0.158 nan 8.240 nan 0.000 0.526 89 T N -2.336 112.271 114.554 0.088 0.000 3.145 89 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 89 T C 1.293 176.033 174.700 0.066 0.000 1.003 89 T CA -0.646 61.495 62.100 0.067 0.000 0.901 89 T CB 0.059 68.969 68.868 0.070 0.000 1.112 89 T HN 0.216 nan 8.240 nan 0.000 0.535 90 K N 0.536 120.992 120.400 0.093 0.000 2.074 90 K HA -0.099 4.220 4.320 -0.000 0.000 0.209 90 K C 1.725 178.367 176.600 0.070 0.000 1.048 90 K CA 1.701 57.981 56.287 -0.012 0.000 0.926 90 K CB -0.175 32.364 32.500 0.064 0.000 0.713 90 K HN 0.493 nan 8.250 nan 0.000 0.444 91 W N 1.959 123.311 121.300 0.087 0.000 2.350 91 W HA -0.166 4.493 4.660 -0.000 0.000 0.289 91 W C 1.417 177.956 176.519 0.033 0.000 1.215 91 W CA 1.569 58.970 57.345 0.094 0.000 1.236 91 W CB 0.154 29.754 29.460 0.233 0.000 1.130 91 W HN 0.101 nan 8.180 nan 0.000 0.541 92 I N -3.289 117.372 120.570 0.153 0.000 4.181 92 I HA 0.367 4.537 4.170 -0.000 0.000 0.331 92 I C 1.271 177.437 176.117 0.081 0.000 1.312 92 I CA 0.483 61.849 61.300 0.111 0.000 1.146 92 I CB -0.550 37.553 38.000 0.172 0.000 1.074 92 I HN -0.205 nan 8.210 nan 0.000 0.402 93 G N 0.788 109.596 108.800 0.013 0.000 3.392 93 G HA2 0.425 4.385 3.960 -0.000 0.000 0.188 93 G HA3 0.425 4.385 3.960 -0.000 0.000 0.188 93 G C 0.518 175.318 174.900 -0.167 0.000 1.485 93 G CA 0.189 45.247 45.100 -0.069 0.000 0.943 93 G HN 0.254 nan 8.290 nan 0.000 0.627 94 M N -2.576 116.838 119.600 -0.310 0.000 2.828 94 M HA -0.186 4.294 4.480 -0.000 0.000 0.155 94 M C 0.131 176.474 176.300 0.073 0.000 0.686 94 M CA 1.639 56.790 55.300 -0.249 0.000 0.593 94 M CB -0.503 31.985 32.600 -0.188 0.000 2.171 94 M HN 0.457 nan 8.290 nan 0.000 0.262 95 R N -0.018 120.485 120.500 0.005 0.000 2.855 95 R HA 0.704 5.044 4.340 -0.000 0.000 0.266 95 R C 0.423 176.683 176.300 -0.067 0.000 1.034 95 R CA 0.090 56.217 56.100 0.046 0.000 0.944 95 R CB 0.880 31.218 30.300 0.063 0.000 1.219 95 R HN 0.807 nan 8.270 nan 0.000 0.474 96 G N 0.598 109.354 108.800 -0.074 0.000 2.512 96 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 96 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 96 G C 0.649 175.106 174.900 -0.738 0.000 1.199 96 G CA 0.235 45.181 45.100 -0.258 0.000 0.941 96 G HN 0.560 nan 8.290 nan 0.000 0.569 97 L N 1.134 121.809 121.223 -0.914 0.000 2.079 97 L HA 0.129 4.469 4.340 -0.000 0.000 0.210 97 L C 2.959 179.205 176.870 -1.040 0.000 1.081 97 L CA 2.969 56.981 54.840 -1.379 0.000 0.752 97 L CB -0.844 40.795 42.059 -0.701 0.000 0.896 97 L HN 1.009 nan 8.230 nan 0.000 0.433 98 G N -0.164 108.212 108.800 -0.707 0.000 2.450 98 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 98 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 98 G C 1.442 176.143 174.900 -0.333 0.000 1.130 98 G CA 0.926 45.644 45.100 -0.637 0.000 0.760 98 G HN 0.365 nan 8.290 nan 0.000 0.557 99 L N -0.104 120.989 121.223 -0.217 0.000 2.291 99 L HA 0.174 4.514 4.340 -0.000 0.000 0.214 99 L C 2.345 179.333 176.870 0.197 0.000 1.120 99 L CA 0.470 55.333 54.840 0.037 0.000 0.799 99 L CB -0.294 41.854 42.059 0.148 0.000 0.925 99 L HN 0.082 nan 8.230 nan 0.000 0.446 100 F N -0.221 119.702 119.950 -0.046 0.000 2.102 100 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 100 F C 2.560 178.383 175.800 0.039 0.000 1.105 100 F CA 0.643 58.639 58.000 -0.007 0.000 1.239 100 F CB -1.687 37.294 39.000 -0.032 0.000 0.991 100 F HN 0.086 nan 8.300 nan 0.000 0.474 101 A N 0.787 123.717 122.820 0.183 0.000 1.883 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 101 A C 2.359 180.134 177.584 0.319 0.000 1.186 101 A CA 1.836 54.060 52.037 0.311 0.000 0.624 101 A CB -1.226 17.837 19.000 0.104 0.000 0.822 101 A HN 0.366 nan 8.150 nan 0.000 0.444 102 I N 0.020 120.710 120.570 0.199 0.000 2.208 102 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 102 I C 2.656 178.897 176.117 0.207 0.000 1.097 102 I CA 1.558 62.960 61.300 0.171 0.000 1.363 102 I CB -0.403 37.633 38.000 0.060 0.000 1.051 102 I HN 0.255 nan 8.210 nan 0.000 0.413 103 S N 0.851 116.683 115.700 0.220 0.000 2.368 103 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 103 S C 2.140 176.837 174.600 0.162 0.000 1.030 103 S CA 1.410 59.736 58.200 0.209 0.000 0.999 103 S CB -0.805 62.505 63.200 0.183 0.000 0.844 103 S HN 0.649 nan 8.310 nan 0.000 0.459 104 G N 1.657 110.531 108.800 0.123 0.000 2.402 104 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 104 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 104 G C 1.349 176.265 174.900 0.027 0.000 1.162 104 G CA 0.652 45.761 45.100 0.016 0.000 0.777 104 G HN 0.491 nan 8.290 nan 0.000 0.539 105 I N 0.793 121.426 120.570 0.106 0.000 2.252 105 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 105 I C 2.398 178.625 176.117 0.184 0.000 1.102 105 I CA 1.501 62.891 61.300 0.149 0.000 1.385 105 I CB -0.254 37.880 38.000 0.223 0.000 1.064 105 I HN 0.147 nan 8.210 nan 0.000 0.414 106 D N 0.884 121.423 120.400 0.232 0.000 2.123 106 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 106 D C 2.303 178.813 176.300 0.351 0.000 0.992 106 D CA 1.463 55.654 54.000 0.317 0.000 0.833 106 D CB -0.016 41.020 40.800 0.393 0.000 0.954 106 D HN 0.196 nan 8.370 nan 0.000 0.455 107 M N -0.222 119.528 119.600 0.251 0.000 2.117 107 M HA -0.144 4.335 4.480 -0.000 0.000 0.262 107 M C 2.046 178.467 176.300 0.201 0.000 1.065 107 M CA 1.797 57.221 55.300 0.207 0.000 1.114 107 M CB -0.067 32.591 32.600 0.095 0.000 1.361 107 M HN 0.143 nan 8.290 nan 0.000 0.408 108 A N 0.224 123.135 122.820 0.153 0.000 2.015 108 A HA -0.094 4.225 4.320 -0.000 0.000 0.219 108 A C 1.942 179.621 177.584 0.159 0.000 1.163 108 A CA 1.156 53.274 52.037 0.136 0.000 0.646 108 A CB -0.822 18.240 19.000 0.103 0.000 0.806 108 A HN 0.597 nan 8.150 nan 0.000 0.448 109 L N -2.401 118.936 121.223 0.189 0.000 2.109 109 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 109 L C 2.424 179.413 176.870 0.197 0.000 1.086 109 L CA 1.046 55.984 54.840 0.164 0.000 0.760 109 L CB -0.596 41.559 42.059 0.160 0.000 0.910 109 L HN 0.431 nan 8.230 nan 0.000 0.437 110 Y N 0.122 120.571 120.300 0.248 0.000 2.224 110 Y HA -0.294 4.256 4.550 -0.000 0.000 0.289 110 Y C 2.435 178.384 175.900 0.081 0.000 1.146 110 Y CA 1.718 59.911 58.100 0.154 0.000 1.182 110 Y CB -0.312 38.106 38.460 -0.069 0.000 0.983 110 Y HN 0.232 nan 8.280 nan 0.000 0.524 111 D N -0.155 120.353 120.400 0.181 0.000 2.097 111 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 111 D C 2.085 178.421 176.300 0.059 0.000 0.984 111 D CA 0.882 54.928 54.000 0.078 0.000 0.826 111 D CB -0.282 40.561 40.800 0.072 0.000 0.973 111 D HN 0.197 nan 8.370 nan 0.000 0.460 112 L N 0.628 121.897 121.223 0.077 0.000 1.994 112 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 112 L C 2.213 179.100 176.870 0.028 0.000 1.071 112 L CA 2.276 57.141 54.840 0.042 0.000 0.745 112 L CB -1.213 40.880 42.059 0.057 0.000 0.892 112 L HN 0.059 nan 8.230 nan 0.000 0.431 113 A N -0.373 122.479 122.820 0.053 0.000 1.908 113 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 113 A C 2.354 179.968 177.584 0.051 0.000 1.181 113 A CA 1.797 53.855 52.037 0.036 0.000 0.627 113 A CB -1.699 17.331 19.000 0.051 0.000 0.818 113 A HN 0.564 nan 8.150 nan 0.000 0.445 114 G N -0.561 108.285 108.800 0.076 0.000 2.446 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 114 G C 1.704 176.605 174.900 0.002 0.000 1.168 114 G CA 1.230 46.353 45.100 0.037 0.000 0.771 114 G HN 0.573 nan 8.290 nan 0.000 0.551 115 K N -0.026 120.367 120.400 -0.011 0.000 2.057 115 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 115 K C 2.794 179.376 176.600 -0.029 0.000 1.049 115 K CA 1.297 57.563 56.287 -0.035 0.000 0.931 115 K CB -0.152 32.306 32.500 -0.070 0.000 0.714 115 K HN 0.355 nan 8.250 nan 0.000 0.440 116 Q N 0.230 120.017 119.800 -0.022 0.000 2.124 116 Q HA -0.113 4.226 4.340 -0.000 0.000 0.202 116 Q C 1.849 177.840 176.000 -0.016 0.000 0.977 116 Q CA 1.145 56.935 55.803 -0.021 0.000 0.850 116 Q CB 0.040 28.765 28.738 -0.022 0.000 0.901 116 Q HN 0.314 nan 8.270 nan 0.000 0.429 117 L N -1.271 119.946 121.223 -0.009 0.000 2.529 117 L HA 0.197 4.537 4.340 -0.000 0.000 0.223 117 L C 0.984 177.849 176.870 -0.007 0.000 1.113 117 L CA 0.247 55.083 54.840 -0.006 0.000 0.861 117 L CB 0.146 42.206 42.059 0.002 0.000 1.012 117 L HN 0.352 nan 8.230 nan 0.000 0.461 118 G N 1.645 110.439 108.800 -0.010 0.000 2.246 118 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 118 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 118 G C -0.015 174.876 174.900 -0.015 0.000 1.055 118 G CA 0.362 45.455 45.100 -0.011 0.000 0.851 118 G HN 0.301 nan 8.290 nan 0.000 0.500 119 V N -3.372 116.530 119.914 -0.021 0.000 2.876 119 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 119 V C -2.306 173.746 176.094 -0.071 0.000 1.085 119 V CA -2.746 59.525 62.300 -0.050 0.000 0.945 119 V CB 2.530 34.321 31.823 -0.052 0.000 1.017 119 V HN 0.100 nan 8.190 nan 0.000 0.428 120 P HA 0.181 nan 4.420 nan 0.000 0.268 120 P C 0.800 178.017 177.300 -0.139 0.000 1.205 120 P CA 0.478 63.513 63.100 -0.108 0.000 0.771 120 P CB 1.389 32.931 31.700 -0.264 0.000 0.858 121 A N 3.716 126.486 122.820 -0.083 0.000 2.032 121 A HA -0.240 4.079 4.320 -0.000 0.000 0.221 121 A C 1.918 179.598 177.584 0.159 0.000 1.165 121 A CA 1.835 53.852 52.037 -0.034 0.000 0.645 121 A CB -1.783 17.049 19.000 -0.280 0.000 0.807 121 A HN 0.728 nan 8.150 nan 0.000 0.453 122 Y N -0.826 119.726 120.300 0.419 0.000 2.352 122 Y HA 0.007 4.557 4.550 -0.000 0.000 0.292 122 Y C 1.832 177.807 175.900 0.124 0.000 1.136 122 Y CA 1.262 59.497 58.100 0.226 0.000 1.227 122 Y CB -0.493 38.044 38.460 0.129 0.000 0.991 122 Y HN 0.172 nan 8.280 nan 0.000 0.545 123 K N 0.774 121.083 120.400 -0.152 0.000 2.148 123 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 123 K C 1.802 178.447 176.600 0.076 0.000 1.050 123 K CA 1.432 57.696 56.287 -0.038 0.000 0.942 123 K CB -0.186 32.222 32.500 -0.154 0.000 0.724 123 K HN 0.408 nan 8.250 nan 0.000 0.446 124 L N 0.129 121.419 121.223 0.113 0.000 2.313 124 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 124 L C 1.943 178.926 176.870 0.189 0.000 1.119 124 L CA 0.620 55.588 54.840 0.214 0.000 0.809 124 L CB -0.167 42.082 42.059 0.317 0.000 0.933 124 L HN 0.183 nan 8.230 nan 0.000 0.449 125 M N -0.803 118.874 119.600 0.127 0.000 2.561 125 M HA 0.185 4.665 4.480 -0.000 0.000 0.238 125 M C 1.264 177.616 176.300 0.086 0.000 1.131 125 M CA 0.771 56.109 55.300 0.064 0.000 1.046 125 M CB 0.436 33.039 32.600 0.006 0.000 1.532 125 M HN 0.365 nan 8.290 nan 0.000 0.497 126 G N -0.065 108.801 108.800 0.109 0.000 2.229 126 G HA2 0.049 4.008 3.960 -0.000 0.000 0.189 126 G HA3 0.049 4.008 3.960 -0.000 0.000 0.189 126 G C 0.361 175.317 174.900 0.092 0.000 1.000 126 G CA -0.445 44.709 45.100 0.091 0.000 0.663 126 G HN 0.903 nan 8.290 nan 0.000 0.493 127 G N -0.738 108.148 108.800 0.143 0.000 2.650 127 G HA2 0.492 4.452 3.960 -0.000 0.000 0.686 127 G HA3 0.492 4.452 3.960 -0.000 0.000 0.686 127 G C 0.165 175.154 174.900 0.148 0.000 1.205 127 G CA 0.785 46.000 45.100 0.192 0.000 0.781 127 G HN 2.111 nan 8.290 nan 0.000 0.648 128 A N 0.609 123.521 122.820 0.153 0.000 2.492 128 A HA 0.583 4.903 4.320 -0.000 0.000 0.254 128 A C 1.010 178.557 177.584 -0.062 0.000 1.091 128 A CA 0.991 52.980 52.037 -0.080 0.000 0.768 128 A CB 0.329 19.159 19.000 -0.284 0.000 1.028 128 A HN 0.800 nan 8.150 nan 0.000 0.498 129 Q N 0.733 120.486 119.800 -0.078 0.000 2.139 129 Q HA 0.109 4.449 4.340 -0.000 0.000 0.219 129 Q C -0.400 175.564 176.000 -0.060 0.000 0.805 129 Q CA 0.136 55.899 55.803 -0.066 0.000 1.024 129 Q CB 0.434 29.132 28.738 -0.067 0.000 1.163 129 Q HN 0.867 nan 8.270 nan 0.000 0.485 130 K N -2.061 118.286 120.400 -0.087 0.000 2.482 130 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 130 K C 0.229 176.771 176.600 -0.097 0.000 0.969 130 K CA -0.419 55.820 56.287 -0.080 0.000 0.842 130 K CB 1.384 33.838 32.500 -0.076 0.000 1.359 130 K HN -0.144 nan 8.250 nan 0.000 0.441 131 A N 1.143 123.918 122.820 -0.076 0.000 1.930 131 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 131 A C 0.387 177.922 177.584 -0.083 0.000 1.175 131 A CA 1.256 53.251 52.037 -0.071 0.000 0.627 131 A CB -0.213 18.757 19.000 -0.051 0.000 0.815 131 A HN 0.711 nan 8.150 nan 0.000 0.443 132 Q N -1.762 117.988 119.800 -0.083 0.000 2.377 132 Q HA 0.495 4.835 4.340 -0.000 0.000 0.279 132 Q C -1.927 174.019 176.000 -0.091 0.000 1.049 132 Q CA -0.921 54.832 55.803 -0.083 0.000 0.825 132 Q CB 2.064 30.769 28.738 -0.055 0.000 1.401 132 Q HN 0.254 nan 8.270 nan 0.000 0.404 133 L N 1.607 122.769 121.223 -0.101 0.000 2.261 133 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 133 L C -0.901 175.925 176.870 -0.073 0.000 1.059 133 L CA 0.608 55.388 54.840 -0.099 0.000 0.816 133 L CB 0.916 42.899 42.059 -0.127 0.000 1.191 133 L HN 0.536 nan 8.230 nan 0.000 0.431 134 T N 7.305 121.836 114.554 -0.038 0.000 3.053 134 T HA 0.441 4.791 4.350 -0.000 0.000 0.363 134 T C -2.555 172.187 174.700 0.071 0.000 1.239 134 T CA -0.983 61.133 62.100 0.028 0.000 1.071 134 T CB 0.752 69.662 68.868 0.070 0.000 1.089 134 T HN 0.445 nan 8.240 nan 0.000 0.527 135 P HA 0.316 nan 4.420 nan 0.000 0.280 135 P C -1.014 176.019 177.300 -0.445 0.000 1.272 135 P CA -0.760 62.154 63.100 -0.310 0.000 0.819 135 P CB 0.705 32.014 31.700 -0.651 0.000 1.122 136 Y N -0.930 119.079 120.300 -0.485 0.000 2.334 136 Y HA 0.649 5.199 4.550 -0.000 0.000 0.328 136 Y C -1.082 174.491 175.900 -0.544 0.000 1.130 136 Y CA -1.385 56.360 58.100 -0.593 0.000 1.163 136 Y CB 0.360 38.439 38.460 -0.634 0.000 1.207 136 Y HN 0.038 nan 8.280 nan 0.000 0.471 137 F N 2.098 122.084 119.950 0.059 0.000 2.388 137 F HA 0.368 4.895 4.527 -0.000 0.000 0.358 137 F C 0.277 176.124 175.800 0.079 0.000 1.122 137 F CA -0.800 57.220 58.000 0.034 0.000 1.056 137 F CB 1.462 40.382 39.000 -0.133 0.000 1.155 137 F HN 0.547 nan 8.300 nan 0.000 0.461 138 T N 5.497 120.246 114.554 0.326 0.000 2.834 138 T HA 0.352 4.702 4.350 -0.000 0.000 0.298 138 T C 0.000 174.913 174.700 0.354 0.000 0.966 138 T CA -0.079 62.241 62.100 0.367 0.000 1.141 138 T CB 0.068 69.200 68.868 0.441 0.000 0.905 138 T HN 0.320 nan 8.240 nan 0.000 0.535 139 L N 4.389 125.796 121.223 0.308 0.000 2.316 139 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 139 L C -0.943 176.205 176.870 0.463 0.000 1.006 139 L CA -0.966 54.085 54.840 0.353 0.000 0.836 139 L CB 0.873 43.108 42.059 0.295 0.000 1.221 139 L HN 0.655 nan 8.230 nan 0.000 0.418 140 Y N 6.156 126.635 120.300 0.298 0.000 2.326 140 Y HA 0.531 5.080 4.550 -0.000 0.000 0.329 140 Y C -2.403 173.603 175.900 0.177 0.000 0.973 140 Y CA -1.819 56.385 58.100 0.173 0.000 1.162 140 Y CB 2.077 40.566 38.460 0.048 0.000 1.147 140 Y HN 0.344 nan 8.280 nan 0.000 0.456 141 P HA 0.212 nan 4.420 nan 0.000 0.284 141 P C -0.922 176.377 177.300 -0.002 0.000 1.258 141 P CA -0.564 62.389 63.100 -0.245 0.000 0.824 141 P CB 1.979 33.282 31.700 -0.663 0.000 1.038 142 S N 0.881 116.634 115.700 0.088 0.000 2.416 142 S HA 0.433 4.903 4.470 -0.000 0.000 0.287 142 S C 0.014 174.634 174.600 0.035 0.000 1.139 142 S CA -0.435 57.836 58.200 0.118 0.000 1.058 142 S CB -0.897 62.343 63.200 0.067 0.000 0.967 142 S HN 0.304 nan 8.310 nan 0.000 0.495 143 V N 2.336 122.275 119.914 0.041 0.000 3.040 143 V HA 0.938 5.058 4.120 -0.000 0.000 0.312 143 V C 0.332 176.447 176.094 0.035 0.000 1.115 143 V CA -1.512 60.796 62.300 0.013 0.000 0.998 143 V CB 0.957 32.766 31.823 -0.023 0.000 1.042 143 V HN 0.832 nan 8.190 nan 0.000 0.433 144 A N 1.639 124.473 122.820 0.022 0.000 2.536 144 A HA 0.625 4.945 4.320 -0.000 0.000 0.234 144 A C 0.866 178.466 177.584 0.027 0.000 1.076 144 A CA 0.483 52.534 52.037 0.025 0.000 0.769 144 A CB -0.259 18.750 19.000 0.015 0.000 1.020 144 A HN 2.281 nan 8.150 nan 0.000 0.508 145 A N 0.620 123.458 122.820 0.030 0.000 2.386 145 A HA 0.483 4.803 4.320 -0.000 0.000 0.248 145 A C 1.194 178.785 177.584 0.011 0.000 1.082 145 A CA 1.106 53.159 52.037 0.027 0.000 0.789 145 A CB -0.934 18.084 19.000 0.030 0.000 1.025 145 A HN 2.578 nan 8.150 nan 0.000 0.490 146 D N -1.030 119.371 120.400 0.002 0.000 2.737 146 D HA 0.197 4.836 4.640 -0.000 0.000 0.233 146 D C 0.508 176.801 176.300 -0.012 0.000 1.155 146 D CA 1.393 55.387 54.000 -0.011 0.000 0.667 146 D CB -2.064 38.731 40.800 -0.007 0.000 1.060 146 D HN 2.177 nan 8.370 nan 0.000 0.427 147 A N 0.252 123.064 122.820 -0.013 0.000 2.462 147 A HA 0.624 4.943 4.320 -0.000 0.000 0.243 147 A C 1.412 178.979 177.584 -0.028 0.000 1.076 147 A CA 0.732 52.761 52.037 -0.014 0.000 0.773 147 A CB 0.323 19.317 19.000 -0.011 0.000 1.010 147 A HN 1.652 nan 8.150 nan 0.000 0.493 148 T N 0.501 115.045 114.554 -0.018 0.000 2.766 148 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 148 T C 1.202 175.884 174.700 -0.030 0.000 1.024 148 T CA -0.196 61.889 62.100 -0.025 0.000 1.018 148 T CB 0.213 69.078 68.868 -0.006 0.000 1.002 148 T HN 0.410 nan 8.240 nan 0.000 0.532 149 L N 0.749 121.942 121.223 -0.049 0.000 2.093 149 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 149 L C 3.193 180.127 176.870 0.108 0.000 1.085 149 L CA 1.163 55.971 54.840 -0.053 0.000 0.755 149 L CB -0.753 41.246 42.059 -0.101 0.000 0.904 149 L HN 0.814 nan 8.230 nan 0.000 0.435 150 S N -0.393 115.355 115.700 0.079 0.000 2.383 150 S HA -0.174 4.295 4.470 -0.000 0.000 0.227 150 S C 1.847 176.498 174.600 0.085 0.000 1.026 150 S CA 1.220 59.475 58.200 0.091 0.000 0.981 150 S CB -0.017 63.218 63.200 0.060 0.000 0.818 150 S HN 0.416 nan 8.310 nan 0.000 0.472 151 E N 0.399 120.634 120.200 0.059 0.000 2.072 151 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 151 E C 1.934 178.573 176.600 0.066 0.000 0.985 151 E CA 1.244 57.673 56.400 0.048 0.000 0.801 151 E CB -0.155 29.559 29.700 0.024 0.000 0.750 151 E HN 0.532 nan 8.360 nan 0.000 0.452 152 I N 0.404 121.028 120.570 0.091 0.000 2.252 152 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 152 I C 2.281 178.563 176.117 0.276 0.000 1.102 152 I CA 0.651 62.035 61.300 0.140 0.000 1.385 152 I CB -0.169 37.925 38.000 0.155 0.000 1.064 152 I HN -0.001 nan 8.210 nan 0.000 0.414 153 V N 0.701 120.798 119.914 0.305 0.000 2.332 153 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 153 V C 2.535 178.733 176.094 0.174 0.000 1.055 153 V CA 1.726 64.177 62.300 0.252 0.000 1.038 153 V CB -0.599 31.323 31.823 0.165 0.000 0.651 153 V HN 0.396 nan 8.190 nan 0.000 0.450 154 E N 0.456 120.727 120.200 0.118 0.000 2.077 154 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 154 E C 2.357 178.999 176.600 0.069 0.000 0.989 154 E CA 1.570 58.017 56.400 0.079 0.000 0.800 154 E CB -0.717 29.016 29.700 0.054 0.000 0.746 154 E HN 0.575 nan 8.360 nan 0.000 0.452 155 A N 0.090 122.938 122.820 0.046 0.000 2.019 155 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 155 A C 1.940 179.505 177.584 -0.032 0.000 1.164 155 A CA 1.103 53.131 52.037 -0.015 0.000 0.644 155 A CB -0.665 18.288 19.000 -0.078 0.000 0.805 155 A HN 0.223 nan 8.150 nan 0.000 0.449 156 Y N 0.027 120.348 120.300 0.034 0.000 2.373 156 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 156 Y C 2.272 178.182 175.900 0.015 0.000 1.129 156 Y CA 1.366 59.478 58.100 0.021 0.000 1.226 156 Y CB -0.116 38.337 38.460 -0.011 0.000 1.000 156 Y HN 0.278 nan 8.280 nan 0.000 0.549 157 K N -0.143 120.354 120.400 0.163 0.000 2.044 157 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 157 K C -0.656 175.996 176.600 0.087 0.000 1.049 157 K CA 1.946 58.292 56.287 0.099 0.000 0.927 157 K CB -1.232 31.309 32.500 0.067 0.000 0.713 157 K HN 0.290 nan 8.250 nan 0.000 0.443 158 P HA -0.104 nan 4.420 nan 0.000 0.220 158 P C 1.325 178.698 177.300 0.123 0.000 1.152 158 P CA 1.134 64.283 63.100 0.082 0.000 0.812 158 P CB 0.050 31.788 31.700 0.064 0.000 0.792 159 L N -0.840 120.475 121.223 0.154 0.000 2.027 159 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 159 L C 2.735 179.700 176.870 0.158 0.000 1.074 159 L CA 1.312 56.285 54.840 0.223 0.000 0.745 159 L CB -0.847 41.346 42.059 0.224 0.000 0.898 159 L HN -0.161 nan 8.230 nan 0.000 0.433 160 I N -0.122 120.518 120.570 0.117 0.000 2.226 160 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 160 I C 2.748 178.885 176.117 0.034 0.000 1.100 160 I CA 1.240 62.560 61.300 0.034 0.000 1.374 160 I CB -0.382 37.620 38.000 0.004 0.000 1.057 160 I HN 0.185 nan 8.210 nan 0.000 0.413 161 A N 0.187 123.041 122.820 0.056 0.000 1.930 161 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 161 A C 2.369 179.993 177.584 0.066 0.000 1.175 161 A CA 1.585 53.649 52.037 0.046 0.000 0.627 161 A CB -0.461 18.563 19.000 0.040 0.000 0.815 161 A HN 0.315 nan 8.150 nan 0.000 0.443 162 K N -0.326 120.146 120.400 0.119 0.000 2.097 162 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 162 K C 2.169 178.894 176.600 0.208 0.000 1.050 162 K CA 1.026 57.404 56.287 0.151 0.000 0.938 162 K CB -0.280 32.329 32.500 0.182 0.000 0.718 162 K HN 0.393 nan 8.250 nan 0.000 0.442 163 A N 1.568 124.532 122.820 0.241 0.000 1.877 163 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 163 A C 1.895 179.492 177.584 0.022 0.000 1.186 163 A CA 1.676 53.769 52.037 0.093 0.000 0.620 163 A CB -0.357 18.540 19.000 -0.171 0.000 0.822 163 A HN 0.276 nan 8.150 nan 0.000 0.443 164 K N -0.650 119.756 120.400 0.010 0.000 2.063 164 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 164 K C 2.126 178.727 176.600 0.002 0.000 1.048 164 K CA 1.354 57.641 56.287 -0.001 0.000 0.928 164 K CB -0.135 32.363 32.500 -0.003 0.000 0.713 164 K HN 0.559 nan 8.250 nan 0.000 0.442 165 E N 0.719 120.923 120.200 0.007 0.000 2.110 165 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 165 E C 1.605 178.188 176.600 -0.027 0.000 0.988 165 E CA 0.943 57.339 56.400 -0.007 0.000 0.804 165 E CB 0.269 29.966 29.700 -0.005 0.000 0.745 165 E HN 0.138 nan 8.360 nan 0.000 0.458 166 R N -0.862 119.615 120.500 -0.039 0.000 2.313 166 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 166 R C 1.321 177.587 176.300 -0.057 0.000 0.958 166 R CA 0.739 56.788 56.100 -0.084 0.000 1.047 166 R CB 0.059 30.256 30.300 -0.170 0.000 0.955 166 R HN 0.311 nan 8.270 nan 0.000 0.481 167 G N 0.715 109.501 108.800 -0.023 0.000 2.136 167 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 167 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 167 G C 0.364 175.283 174.900 0.031 0.000 0.989 167 G CA 0.211 45.312 45.100 0.001 0.000 0.682 167 G HN 0.580 nan 8.290 nan 0.000 0.522 168 A N -0.380 122.459 122.820 0.032 0.000 2.555 168 A HA 0.531 4.850 4.320 -0.000 0.000 0.233 168 A C 1.424 179.058 177.584 0.085 0.000 1.060 168 A CA 1.105 53.214 52.037 0.119 0.000 0.759 168 A CB 0.368 19.437 19.000 0.114 0.000 0.995 168 A HN 0.255 nan 8.150 nan 0.000 0.506 169 K N 0.253 120.716 120.400 0.106 0.000 2.361 169 K HA 0.384 4.704 4.320 -0.000 0.000 0.194 169 K C 0.263 176.805 176.600 -0.096 0.000 1.032 169 K CA 1.153 57.477 56.287 0.061 0.000 1.048 169 K CB 0.296 32.916 32.500 0.201 0.000 0.842 169 K HN 0.915 nan 8.250 nan 0.000 0.526 170 A N 0.699 123.396 122.820 -0.206 0.000 2.594 170 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 170 A C -1.118 176.314 177.584 -0.253 0.000 1.061 170 A CA -0.731 51.044 52.037 -0.437 0.000 0.689 170 A CB 1.324 19.643 19.000 -1.135 0.000 1.280 170 A HN -0.055 nan 8.150 nan 0.000 0.406 171 V N -1.188 118.556 119.914 -0.284 0.000 3.049 171 V HA 0.866 4.986 4.120 -0.000 0.000 0.309 171 V C -0.755 175.185 176.094 -0.255 0.000 1.148 171 V CA -0.886 61.315 62.300 -0.165 0.000 0.990 171 V CB 1.820 33.544 31.823 -0.165 0.000 1.039 171 V HN 1.128 nan 8.190 nan 0.000 0.430 172 K N 2.284 122.613 120.400 -0.118 0.000 2.292 172 K HA 0.820 5.140 4.320 -0.000 0.000 0.257 172 K C -0.732 175.837 176.600 -0.050 0.000 0.940 172 K CA -0.595 55.592 56.287 -0.168 0.000 0.811 172 K CB 2.095 34.541 32.500 -0.091 0.000 1.120 172 K HN 1.195 nan 8.250 nan 0.000 0.428 173 V N 0.109 119.946 119.914 -0.129 0.000 2.994 173 V HA 0.698 4.818 4.120 -0.000 0.000 0.318 173 V C -0.585 175.533 176.094 0.039 0.000 1.085 173 V CA -0.819 61.403 62.300 -0.131 0.000 0.998 173 V CB 1.375 32.879 31.823 -0.532 0.000 1.063 173 V HN 0.879 nan 8.190 nan 0.000 0.447 174 C N 1.950 121.360 119.300 0.184 0.000 2.614 174 C HA 0.657 5.117 4.460 -0.000 0.000 0.320 174 C C 0.091 175.243 174.990 0.271 0.000 1.200 174 C CA -0.623 58.526 59.018 0.218 0.000 1.700 174 C CB 1.050 28.939 27.740 0.249 0.000 2.275 174 C HN 0.835 nan 8.230 nan 0.000 0.492 175 I N 3.805 124.507 120.570 0.221 0.000 2.282 175 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 175 I C 0.059 176.209 176.117 0.055 0.000 1.090 175 I CA 0.004 61.400 61.300 0.159 0.000 1.231 175 I CB 0.057 38.127 38.000 0.117 0.000 1.434 175 I HN 0.451 nan 8.210 nan 0.000 0.487 176 I N 7.778 128.356 120.570 0.012 0.000 2.775 176 I HA 0.025 4.195 4.170 -0.000 0.000 0.290 176 I C -1.923 174.178 176.117 -0.027 0.000 1.203 176 I CA -1.343 59.961 61.300 0.007 0.000 1.433 176 I CB -0.480 37.495 38.000 -0.041 0.000 1.354 176 I HN 0.209 nan 8.210 nan 0.000 0.579 177 P HA 0.159 nan 4.420 nan 0.000 0.267 177 P C -0.319 176.951 177.300 -0.050 0.000 1.205 177 P CA 0.094 63.178 63.100 -0.026 0.000 0.765 177 P CB 0.349 32.057 31.700 0.014 0.000 0.828 178 N N 2.182 120.830 118.700 -0.088 0.000 3.112 178 N HA 0.029 4.769 4.740 -0.000 0.000 0.231 178 N C -0.813 174.634 175.510 -0.106 0.000 1.385 178 N CA -0.275 52.721 53.050 -0.091 0.000 0.790 178 N CB 0.420 38.837 38.487 -0.115 0.000 1.563 178 N HN 0.244 nan 8.380 nan 0.000 0.613 179 D N 1.549 121.899 120.400 -0.082 0.000 2.336 179 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 179 D C 0.226 176.485 176.300 -0.067 0.000 1.120 179 D CA 0.142 54.091 54.000 -0.085 0.000 0.839 179 D CB 0.338 41.097 40.800 -0.069 0.000 0.932 179 D HN 0.326 nan 8.370 nan 0.000 0.509 180 K N -0.093 120.269 120.400 -0.064 0.000 2.493 180 K HA 0.302 4.622 4.320 -0.000 0.000 0.207 180 K C -0.745 175.821 176.600 -0.056 0.000 1.033 180 K CA -0.216 56.040 56.287 -0.051 0.000 1.161 180 K CB 1.363 33.839 32.500 -0.041 0.000 0.873 180 K HN 0.023 nan 8.250 nan 0.000 0.491 181 V N 1.070 120.941 119.914 -0.071 0.000 2.808 181 V HA 0.172 4.292 4.120 -0.000 0.000 0.308 181 V C -0.531 175.525 176.094 -0.064 0.000 1.099 181 V CA -0.846 61.413 62.300 -0.069 0.000 0.920 181 V CB 2.228 33.994 31.823 -0.094 0.000 1.014 181 V HN 0.339 nan 8.190 nan 0.000 0.425 182 S N 2.688 118.367 115.700 -0.035 0.000 2.632 182 S HA 0.271 4.741 4.470 -0.000 0.000 0.267 182 S C 0.656 175.274 174.600 0.031 0.000 1.276 182 S CA -0.320 57.868 58.200 -0.020 0.000 0.998 182 S CB 1.192 64.382 63.200 -0.017 0.000 0.953 182 S HN 0.698 nan 8.310 nan 0.000 0.547 183 D N 0.696 121.141 120.400 0.076 0.000 2.178 183 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 183 D C 1.679 178.176 176.300 0.328 0.000 0.980 183 D CA 0.916 55.063 54.000 0.245 0.000 0.842 183 D CB -0.130 40.879 40.800 0.348 0.000 0.948 183 D HN 0.419 nan 8.370 nan 0.000 0.472 184 K N 1.256 121.813 120.400 0.261 0.000 2.063 184 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 184 K C 1.826 178.538 176.600 0.186 0.000 1.048 184 K CA 1.099 57.569 56.287 0.304 0.000 0.928 184 K CB -0.248 32.372 32.500 0.199 0.000 0.713 184 K HN 0.294 nan 8.250 nan 0.000 0.442 185 E N -0.062 120.211 120.200 0.121 0.000 2.150 185 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 185 E C 1.914 178.590 176.600 0.126 0.000 0.985 185 E CA 0.650 57.106 56.400 0.093 0.000 0.814 185 E CB -0.046 29.676 29.700 0.036 0.000 0.752 185 E HN 0.137 nan 8.360 nan 0.000 0.466 186 I N 0.780 121.432 120.570 0.136 0.000 2.226 186 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 186 I C 2.385 178.643 176.117 0.235 0.000 1.100 186 I CA 0.994 62.416 61.300 0.203 0.000 1.374 186 I CB -1.088 37.033 38.000 0.201 0.000 1.057 186 I HN 0.010 nan 8.210 nan 0.000 0.413 187 V N 1.394 121.405 119.914 0.162 0.000 2.287 187 V HA -0.298 3.821 4.120 -0.000 0.000 0.248 187 V C 2.805 178.946 176.094 0.079 0.000 1.053 187 V CA 2.045 64.388 62.300 0.072 0.000 1.027 187 V CB -1.160 30.669 31.823 0.009 0.000 0.646 187 V HN 0.478 nan 8.190 nan 0.000 0.447 188 A N -1.109 121.777 122.820 0.109 0.000 1.898 188 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 188 A C 2.144 179.796 177.584 0.113 0.000 1.181 188 A CA 1.925 54.017 52.037 0.091 0.000 0.620 188 A CB -0.790 18.266 19.000 0.092 0.000 0.819 188 A HN 0.652 nan 8.150 nan 0.000 0.442 189 Y N 0.825 121.136 120.300 0.018 0.000 2.053 189 Y HA -0.266 4.284 4.550 -0.000 0.000 0.277 189 Y C 1.933 177.826 175.900 -0.012 0.000 1.159 189 Y CA 2.227 60.332 58.100 0.009 0.000 1.125 189 Y CB -0.530 37.942 38.460 0.020 0.000 0.969 189 Y HN 0.211 nan 8.280 nan 0.000 0.492 190 L N -0.111 121.047 121.223 -0.109 0.000 2.131 190 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 190 L C 2.700 179.458 176.870 -0.187 0.000 1.092 190 L CA 1.334 56.026 54.840 -0.245 0.000 0.759 190 L CB -0.564 41.468 42.059 -0.047 0.000 0.903 190 L HN 0.203 nan 8.230 nan 0.000 0.435 191 R N 0.075 120.523 120.500 -0.087 0.000 2.083 191 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 191 R C 2.198 178.445 176.300 -0.088 0.000 1.137 191 R CA 1.742 57.805 56.100 -0.062 0.000 0.951 191 R CB -0.403 29.891 30.300 -0.010 0.000 0.851 191 R HN 0.409 nan 8.270 nan 0.000 0.434 192 E N 0.966 121.115 120.200 -0.085 0.000 2.070 192 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 192 E C 2.066 178.570 176.600 -0.161 0.000 1.004 192 E CA 1.181 57.529 56.400 -0.087 0.000 0.805 192 E CB -0.053 29.620 29.700 -0.045 0.000 0.744 192 E HN 0.262 nan 8.360 nan 0.000 0.451 193 L N 0.162 121.215 121.223 -0.284 0.000 2.083 193 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 193 L C 2.750 179.435 176.870 -0.309 0.000 1.083 193 L CA 1.112 55.741 54.840 -0.351 0.000 0.752 193 L CB -0.349 41.374 42.059 -0.559 0.000 0.899 193 L HN 0.095 nan 8.230 nan 0.000 0.433 194 R N 0.884 121.206 120.500 -0.296 0.000 2.081 194 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 194 R C 1.968 178.089 176.300 -0.299 0.000 1.131 194 R CA 1.672 57.556 56.100 -0.360 0.000 0.960 194 R CB -0.397 29.676 30.300 -0.377 0.000 0.856 194 R HN 0.342 nan 8.270 nan 0.000 0.436 195 E N -0.631 119.482 120.200 -0.145 0.000 2.070 195 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 195 E C 1.889 178.443 176.600 -0.076 0.000 1.004 195 E CA 1.926 58.295 56.400 -0.051 0.000 0.805 195 E CB -0.113 29.584 29.700 -0.005 0.000 0.744 195 E HN 0.158 nan 8.360 nan 0.000 0.451 196 V N 0.955 120.805 119.914 -0.106 0.000 2.358 196 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 196 V C 2.188 178.215 176.094 -0.112 0.000 1.047 196 V CA 1.502 63.750 62.300 -0.087 0.000 1.035 196 V CB -0.372 31.401 31.823 -0.083 0.000 0.658 196 V HN 0.256 nan 8.190 nan 0.000 0.452 197 I N -0.357 120.100 120.570 -0.187 0.000 2.179 197 I HA 0.099 4.269 4.170 -0.000 0.000 0.242 197 I C 1.495 177.488 176.117 -0.207 0.000 1.088 197 I CA 1.320 62.491 61.300 -0.214 0.000 1.357 197 I CB -0.651 37.169 38.000 -0.300 0.000 1.051 197 I HN 0.535 nan 8.210 nan 0.000 0.409 198 G N -0.499 108.134 108.800 -0.278 0.000 2.615 198 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 198 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 198 G C -0.701 173.923 174.900 -0.461 0.000 1.339 198 G CA -0.127 44.843 45.100 -0.216 0.000 0.884 198 G HN 0.300 nan 8.290 nan 0.000 0.559 199 W N -0.516 120.767 121.300 -0.028 0.000 2.407 199 W HA 0.538 5.198 4.660 -0.000 0.000 0.370 199 W C 1.084 177.595 176.519 -0.014 0.000 0.928 199 W CA 0.307 57.638 57.345 -0.022 0.000 2.005 199 W CB 0.912 30.361 29.460 -0.018 0.000 1.171 199 W HN 0.585 nan 8.180 nan 0.000 0.572 200 D N -0.109 120.344 120.400 0.088 0.000 2.479 200 D HA 0.214 4.854 4.640 -0.000 0.000 0.216 200 D C 0.618 176.926 176.300 0.014 0.000 1.110 200 D CA 0.729 54.768 54.000 0.065 0.000 0.841 200 D CB 0.450 41.282 40.800 0.054 0.000 1.040 200 D HN -0.134 nan 8.370 nan 0.000 0.505 201 M N 0.570 120.139 119.600 -0.051 0.000 2.508 201 M HA 0.295 4.775 4.480 -0.000 0.000 0.327 201 M C -0.634 175.583 176.300 -0.137 0.000 1.160 201 M CA -0.929 54.317 55.300 -0.089 0.000 0.980 201 M CB 1.972 34.498 32.600 -0.124 0.000 1.693 201 M HN -0.223 nan 8.290 nan 0.000 0.452 202 D N 2.691 122.999 120.400 -0.152 0.000 2.399 202 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 202 D C -0.835 175.273 176.300 -0.321 0.000 1.133 202 D CA 0.424 54.304 54.000 -0.200 0.000 0.890 202 D CB 1.158 41.802 40.800 -0.260 0.000 1.201 202 D HN 0.492 nan 8.370 nan 0.000 0.432 203 M N 2.644 122.065 119.600 -0.298 0.000 2.253 203 M HA 0.356 4.836 4.480 -0.000 0.000 0.314 203 M C -1.648 174.417 176.300 -0.392 0.000 1.019 203 M CA -0.620 54.469 55.300 -0.351 0.000 0.932 203 M CB 1.160 33.560 32.600 -0.333 0.000 1.606 203 M HN 0.162 nan 8.290 nan 0.000 0.430 204 M N 4.196 123.475 119.600 -0.534 0.000 2.578 204 M HA 0.651 5.131 4.480 -0.000 0.000 0.321 204 M C -1.124 174.944 176.300 -0.386 0.000 1.182 204 M CA -0.607 54.263 55.300 -0.716 0.000 0.965 204 M CB 2.310 34.064 32.600 -1.410 0.000 1.694 204 M HN 0.435 nan 8.290 nan 0.000 0.461 205 V N 0.710 120.502 119.914 -0.204 0.000 2.588 205 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 205 V C -1.235 174.930 176.094 0.119 0.000 1.042 205 V CA -0.809 61.484 62.300 -0.012 0.000 0.877 205 V CB 2.067 33.935 31.823 0.075 0.000 0.996 205 V HN 0.743 nan 8.190 nan 0.000 0.425 206 D N 2.522 122.998 120.400 0.128 0.000 2.329 206 D HA 0.293 4.933 4.640 -0.000 0.000 0.232 206 D C 0.516 176.898 176.300 0.137 0.000 1.088 206 D CA -0.251 53.828 54.000 0.130 0.000 0.835 206 D CB 1.628 42.501 40.800 0.122 0.000 1.078 206 D HN 0.561 nan 8.370 nan 0.000 0.495 207 C N 3.548 122.926 119.300 0.129 0.000 2.618 207 C HA 0.185 4.645 4.460 -0.000 0.000 0.264 207 C C 1.587 176.607 174.990 0.050 0.000 1.334 207 C CA -0.351 58.791 59.018 0.207 0.000 1.731 207 C CB -1.621 26.379 27.740 0.434 0.000 1.852 207 C HN 0.784 nan 8.230 nan 0.000 0.566 208 L N 0.154 121.345 121.223 -0.054 0.000 3.829 208 L HA -0.306 4.034 4.340 -0.000 0.000 0.440 208 L C 0.033 176.922 176.870 0.032 0.000 1.192 208 L CA 0.224 55.027 54.840 -0.061 0.000 0.848 208 L CB -2.010 40.085 42.059 0.060 0.000 1.744 208 L HN 0.550 nan 8.230 nan 0.000 0.920 209 Y N -3.055 117.330 120.300 0.141 0.000 4.177 209 Y HA -0.346 4.204 4.550 -0.000 0.000 0.227 209 Y C 1.820 177.770 175.900 0.083 0.000 1.154 209 Y CA 1.298 59.488 58.100 0.150 0.000 1.887 209 Y CB -1.859 36.676 38.460 0.124 0.000 1.594 209 Y HN 0.497 nan 8.280 nan 0.000 0.668 210 R N -0.106 120.425 120.500 0.052 0.000 2.083 210 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 210 R C 0.603 176.792 176.300 -0.186 0.000 1.137 210 R CA 1.640 57.598 56.100 -0.236 0.000 0.951 210 R CB 0.056 29.899 30.300 -0.762 0.000 0.851 210 R HN 0.379 nan 8.270 nan 0.000 0.434 211 W N 0.123 121.509 121.300 0.143 0.000 2.449 211 W HA 0.158 4.817 4.660 -0.001 0.000 0.331 211 W C 0.849 177.446 176.519 0.131 0.000 1.119 211 W CA -0.228 57.191 57.345 0.123 0.000 1.240 211 W CB 1.586 31.126 29.460 0.133 0.000 1.251 211 W HN 0.161 nan 8.180 nan 0.000 0.576 212 T N -3.059 111.692 114.554 0.328 0.000 2.978 212 T HA -0.038 4.312 4.350 -0.000 0.000 0.248 212 T C -0.090 174.743 174.700 0.222 0.000 1.018 212 T CA 0.174 62.415 62.100 0.235 0.000 1.026 212 T CB 0.272 69.235 68.868 0.158 0.000 1.032 212 T HN 0.176 nan 8.240 nan 0.000 0.485 213 D N 1.383 121.919 120.400 0.226 0.000 2.280 213 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 213 D C 1.014 177.394 176.300 0.133 0.000 1.082 213 D CA -1.208 52.880 54.000 0.147 0.000 0.834 213 D CB 0.779 41.618 40.800 0.065 0.000 1.100 213 D HN 0.400 nan 8.370 nan 0.000 0.486 214 W N 4.140 125.457 121.300 0.029 0.000 2.388 214 W HA -0.128 4.531 4.660 -0.000 0.000 0.294 214 W C 0.712 177.212 176.519 -0.031 0.000 1.212 214 W CA 0.354 57.686 57.345 -0.022 0.000 1.271 214 W CB -0.538 28.903 29.460 -0.032 0.000 1.126 214 W HN 0.391 nan 8.180 nan 0.000 0.535 215 Q N 1.348 120.609 119.800 -0.899 0.000 2.291 215 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 215 Q C 2.000 177.790 176.000 -0.351 0.000 0.970 215 Q CA 1.567 56.836 55.803 -0.890 0.000 0.876 215 Q CB -0.291 27.935 28.738 -0.853 0.000 0.935 215 Q HN 0.423 nan 8.270 nan 0.000 0.455 216 K N 0.515 120.791 120.400 -0.206 0.000 2.076 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 216 K C 2.010 178.451 176.600 -0.266 0.000 1.051 216 K CA 0.913 57.147 56.287 -0.088 0.000 0.949 216 K CB -0.044 32.522 32.500 0.110 0.000 0.726 216 K HN 0.129 nan 8.250 nan 0.000 0.443 217 A N 1.187 123.690 122.820 -0.528 0.000 1.933 217 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 217 A C 2.080 179.474 177.584 -0.317 0.000 1.175 217 A CA 1.453 52.951 52.037 -0.898 0.000 0.628 217 A CB -0.530 18.131 19.000 -0.565 0.000 0.814 217 A HN 0.291 nan 8.150 nan 0.000 0.444 218 R N -1.622 118.814 120.500 -0.108 0.000 2.083 218 R HA -0.237 4.103 4.340 -0.000 0.000 0.237 218 R C 2.048 178.336 176.300 -0.020 0.000 1.137 218 R CA 2.094 58.199 56.100 0.009 0.000 0.951 218 R CB -0.491 29.796 30.300 -0.023 0.000 0.851 218 R HN 0.726 nan 8.270 nan 0.000 0.434 219 W N 1.350 122.530 121.300 -0.200 0.000 2.335 219 W HA -0.177 4.483 4.660 -0.000 0.000 0.311 219 W C 1.965 178.370 176.519 -0.190 0.000 1.213 219 W CA 2.287 59.535 57.345 -0.161 0.000 1.274 219 W CB -0.536 28.837 29.460 -0.145 0.000 1.148 219 W HN 0.011 nan 8.180 nan 0.000 0.498 220 T N 0.882 115.401 114.554 -0.057 0.000 2.652 220 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 220 T C 1.398 175.701 174.700 -0.662 0.000 1.039 220 T CA 2.002 63.865 62.100 -0.395 0.000 1.153 220 T CB -0.731 67.787 68.868 -0.583 0.000 0.863 220 T HN 0.045 nan 8.240 nan 0.000 0.428 221 F N 0.873 120.692 119.950 -0.218 0.000 2.615 221 F HA 0.283 4.809 4.527 -0.000 0.000 0.297 221 F C 2.334 178.031 175.800 -0.172 0.000 1.124 221 F CA -0.203 57.694 58.000 -0.171 0.000 1.451 221 F CB -0.410 38.502 39.000 -0.146 0.000 1.103 221 F HN -0.014 nan 8.300 nan 0.000 0.569 222 R N 0.368 120.792 120.500 -0.125 0.000 2.081 222 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 222 R C 2.072 178.226 176.300 -0.243 0.000 1.131 222 R CA 1.359 57.361 56.100 -0.163 0.000 0.960 222 R CB -0.103 30.077 30.300 -0.199 0.000 0.856 222 R HN 0.089 nan 8.270 nan 0.000 0.436 223 Q N 0.464 120.002 119.800 -0.436 0.000 2.170 223 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 223 Q C 1.784 177.654 176.000 -0.217 0.000 0.976 223 Q CA 1.141 56.694 55.803 -0.418 0.000 0.858 223 Q CB -0.040 28.302 28.738 -0.660 0.000 0.907 223 Q HN 0.432 nan 8.270 nan 0.000 0.433 224 L N 0.345 121.476 121.223 -0.153 0.000 2.628 224 L HA 0.067 4.407 4.340 -0.000 0.000 0.229 224 L C 1.639 178.523 176.870 0.023 0.000 1.137 224 L CA -0.040 54.779 54.840 -0.034 0.000 0.909 224 L CB 0.018 42.101 42.059 0.041 0.000 1.137 224 L HN 0.153 nan 8.230 nan 0.000 0.470 225 E N 0.905 121.104 120.200 -0.002 0.000 2.171 225 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 225 E C 1.297 177.925 176.600 0.046 0.000 0.997 225 E CA 1.678 58.090 56.400 0.020 0.000 0.810 225 E CB 0.040 29.737 29.700 -0.004 0.000 0.738 225 E HN 0.628 nan 8.360 nan 0.000 0.467 226 D N 0.373 120.801 120.400 0.046 0.000 2.347 226 D HA -0.113 4.527 4.640 -0.000 0.000 0.215 226 D C 1.768 178.198 176.300 0.216 0.000 0.976 226 D CA 0.386 54.440 54.000 0.091 0.000 0.884 226 D CB -0.487 40.343 40.800 0.050 0.000 0.915 226 D HN 0.453 nan 8.370 nan 0.000 0.526 227 I N -3.743 116.926 120.570 0.165 0.000 3.793 227 I HA 0.177 4.347 4.170 -0.000 0.000 0.315 227 I C -0.180 175.985 176.117 0.080 0.000 1.275 227 I CA 0.082 61.475 61.300 0.156 0.000 1.214 227 I CB -0.133 37.863 38.000 -0.007 0.000 1.018 227 I HN -0.314 nan 8.210 nan 0.000 0.439 228 D N 2.208 122.680 120.400 0.120 0.000 2.739 228 D HA -0.127 4.513 4.640 -0.000 0.000 0.240 228 D C -0.039 176.271 176.300 0.016 0.000 1.114 228 D CA 0.489 54.553 54.000 0.106 0.000 0.695 228 D CB -1.094 39.859 40.800 0.255 0.000 1.078 228 D HN 0.403 nan 8.370 nan 0.000 0.434 229 L N 0.580 121.796 121.223 -0.012 0.000 2.540 229 L HA -0.074 4.266 4.340 -0.000 0.000 0.276 229 L C 1.945 178.799 176.870 -0.026 0.000 1.212 229 L CA 0.096 54.906 54.840 -0.051 0.000 0.893 229 L CB 0.167 42.197 42.059 -0.047 0.000 1.138 229 L HN 0.189 nan 8.230 nan 0.000 0.491 230 Y N 5.150 125.338 120.300 -0.187 0.000 2.184 230 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 230 Y C 0.547 176.411 175.900 -0.060 0.000 1.129 230 Y CA 0.807 58.821 58.100 -0.144 0.000 1.144 230 Y CB 0.382 38.703 38.460 -0.231 0.000 0.995 230 Y HN 0.501 nan 8.280 nan 0.000 0.513 231 F N -0.978 118.998 119.950 0.042 0.000 2.662 231 F HA 0.611 5.138 4.527 -0.000 0.000 0.312 231 F C -1.869 173.837 175.800 -0.156 0.000 1.113 231 F CA -2.851 55.097 58.000 -0.086 0.000 0.951 231 F CB 0.452 39.433 39.000 -0.031 0.000 1.344 231 F HN -0.279 nan 8.300 nan 0.000 0.462 232 I N 2.134 122.838 120.570 0.223 0.000 2.382 232 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 232 I C -0.598 175.515 176.117 -0.005 0.000 1.007 232 I CA -0.464 60.820 61.300 -0.026 0.000 1.142 232 I CB 1.607 39.303 38.000 -0.507 0.000 1.289 232 I HN 0.757 nan 8.210 nan 0.000 0.453 233 E N 6.002 126.253 120.200 0.084 0.000 2.204 233 E HA 0.567 4.917 4.350 -0.000 0.000 0.276 233 E C 0.398 176.962 176.600 -0.060 0.000 0.974 233 E CA -0.368 56.004 56.400 -0.047 0.000 0.815 233 E CB 1.498 31.207 29.700 0.015 0.000 1.119 233 E HN 0.786 nan 8.360 nan 0.000 0.393 234 A N 3.034 125.775 122.820 -0.133 0.000 2.745 234 A HA -0.250 4.070 4.320 -0.000 0.000 0.296 234 A C 1.243 178.723 177.584 -0.174 0.000 1.500 234 A CA 0.804 52.602 52.037 -0.399 0.000 0.766 234 A CB -2.467 15.980 19.000 -0.922 0.000 1.030 234 A HN 0.807 nan 8.150 nan 0.000 0.489 235 C N -1.123 118.239 119.300 0.104 0.000 2.489 235 C HA 0.401 4.860 4.460 -0.000 0.000 0.279 235 C C 1.457 176.655 174.990 0.347 0.000 1.266 235 C CA 1.596 60.776 59.018 0.268 0.000 1.707 235 C CB -0.836 26.980 27.740 0.127 0.000 2.059 235 C HN 0.649 nan 8.230 nan 0.000 0.481 236 L N 0.398 121.745 121.223 0.207 0.000 2.299 236 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 236 L C -0.317 176.866 176.870 0.521 0.000 1.012 236 L CA -0.876 54.113 54.840 0.248 0.000 0.816 236 L CB 0.274 42.287 42.059 -0.076 0.000 1.355 236 L HN 0.113 nan 8.230 nan 0.000 0.457 237 Q N 0.212 120.268 119.800 0.426 0.000 2.392 237 Q HA -0.025 4.315 4.340 -0.000 0.000 0.262 237 Q C 0.786 177.072 176.000 0.476 0.000 1.003 237 Q CA 0.265 56.309 55.803 0.402 0.000 0.888 237 Q CB 0.425 29.301 28.738 0.231 0.000 1.260 237 Q HN 0.520 nan 8.270 nan 0.000 0.435 238 H N 2.056 121.294 119.070 0.280 0.000 2.421 238 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 238 H C 0.149 175.610 175.328 0.222 0.000 1.087 238 H CA 1.346 57.606 56.048 0.353 0.000 1.330 238 H CB 0.720 30.584 29.762 0.171 0.000 1.388 238 H HN 0.544 nan 8.280 nan 0.000 0.526 239 D N 0.396 120.915 120.400 0.200 0.000 2.347 239 D HA -0.074 4.565 4.640 -0.000 0.000 0.213 239 D C 0.180 176.445 176.300 -0.059 0.000 0.985 239 D CA 0.412 54.439 54.000 0.044 0.000 0.879 239 D CB -0.195 40.641 40.800 0.060 0.000 0.919 239 D HN 0.274 nan 8.370 nan 0.000 0.526 240 D N 0.881 121.299 120.400 0.030 0.000 2.522 240 D HA 0.029 4.669 4.640 -0.000 0.000 0.218 240 D C 1.143 177.443 176.300 -0.001 0.000 1.149 240 D CA -0.298 53.728 54.000 0.044 0.000 0.981 240 D CB 0.278 41.164 40.800 0.144 0.000 1.041 240 D HN -0.175 nan 8.370 nan 0.000 0.518 241 L N 2.965 124.042 121.223 -0.243 0.000 2.109 241 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 241 L C 2.070 178.828 176.870 -0.188 0.000 1.086 241 L CA 1.113 55.713 54.840 -0.399 0.000 0.760 241 L CB -0.392 41.371 42.059 -0.494 0.000 0.910 241 L HN 0.528 nan 8.230 nan 0.000 0.437 242 I N -1.280 119.207 120.570 -0.137 0.000 2.286 242 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 242 I C 2.488 178.489 176.117 -0.193 0.000 1.104 242 I CA 1.109 62.322 61.300 -0.145 0.000 1.397 242 I CB -0.931 37.002 38.000 -0.112 0.000 1.072 242 I HN 0.315 nan 8.210 nan 0.000 0.417 243 G N 0.347 109.080 108.800 -0.112 0.000 2.513 243 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 243 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 243 G C 1.358 176.152 174.900 -0.176 0.000 1.160 243 G CA 1.210 46.233 45.100 -0.128 0.000 0.767 243 G HN 0.392 nan 8.290 nan 0.000 0.571 244 H N 0.245 119.254 119.070 -0.102 0.000 2.321 244 H HA -0.072 4.483 4.556 -0.000 0.000 0.300 244 H C 2.695 177.944 175.328 -0.131 0.000 1.087 244 H CA 1.908 57.925 56.048 -0.051 0.000 1.319 244 H CB -0.144 29.632 29.762 0.024 0.000 1.379 244 H HN 0.563 nan 8.280 nan 0.000 0.501 245 Q N 1.451 121.210 119.800 -0.068 0.000 2.124 245 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 245 Q C 1.681 177.522 176.000 -0.266 0.000 0.977 245 Q CA 1.784 57.504 55.803 -0.137 0.000 0.850 245 Q CB -0.044 28.612 28.738 -0.137 0.000 0.901 245 Q HN 0.296 nan 8.270 nan 0.000 0.429 246 K N -0.416 119.678 120.400 -0.510 0.000 2.103 246 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 246 K C 1.927 178.085 176.600 -0.737 0.000 1.052 246 K CA 1.041 56.781 56.287 -0.912 0.000 0.945 246 K CB -0.180 31.187 32.500 -1.889 0.000 0.722 246 K HN 0.203 nan 8.250 nan 0.000 0.443 247 L N 1.005 121.988 121.223 -0.400 0.000 2.056 247 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 247 L C 2.149 179.013 176.870 -0.010 0.000 1.078 247 L CA 1.706 56.563 54.840 0.028 0.000 0.749 247 L CB -0.670 41.447 42.059 0.096 0.000 0.901 247 L HN 0.120 nan 8.230 nan 0.000 0.433 248 A N -0.418 122.372 122.820 -0.049 0.000 1.883 248 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 248 A C 2.425 179.988 177.584 -0.035 0.000 1.186 248 A CA 2.070 54.089 52.037 -0.029 0.000 0.624 248 A CB -1.223 17.768 19.000 -0.015 0.000 0.822 248 A HN 0.565 nan 8.150 nan 0.000 0.444 249 A N -0.666 122.116 122.820 -0.063 0.000 1.969 249 A HA 0.271 4.591 4.320 -0.000 0.000 0.218 249 A C 2.395 179.977 177.584 -0.003 0.000 1.169 249 A CA 1.795 53.805 52.037 -0.046 0.000 0.635 249 A CB -0.721 18.233 19.000 -0.077 0.000 0.810 249 A HN 1.001 nan 8.150 nan 0.000 0.445 250 A N 0.180 123.021 122.820 0.034 0.000 1.930 250 A HA 0.279 4.599 4.320 -0.000 0.000 0.215 250 A C 1.336 178.965 177.584 0.075 0.000 1.176 250 A CA 0.791 52.893 52.037 0.107 0.000 0.632 250 A CB -0.648 18.518 19.000 0.276 0.000 0.819 250 A HN 0.793 nan 8.150 nan 0.000 0.445 251 I N -2.918 117.684 120.570 0.054 0.000 3.156 251 I HA 0.324 4.494 4.170 -0.000 0.000 0.306 251 I C 0.559 176.679 176.117 0.005 0.000 1.048 251 I CA -0.341 60.978 61.300 0.032 0.000 1.207 251 I CB 0.564 38.571 38.000 0.012 0.000 1.456 251 I HN 0.206 nan 8.210 nan 0.000 0.616 252 N N 0.112 118.810 118.700 -0.004 0.000 2.200 252 N HA 0.154 4.894 4.740 -0.000 0.000 0.224 252 N C -0.281 175.210 175.510 -0.033 0.000 1.179 252 N CA -0.287 52.754 53.050 -0.014 0.000 0.877 252 N CB 0.162 38.645 38.487 -0.007 0.000 1.072 252 N HN 0.850 nan 8.380 nan 0.000 0.519 253 T N -1.413 113.112 114.554 -0.049 0.000 2.633 253 T HA 0.478 4.828 4.350 -0.000 0.000 0.262 253 T C -0.229 174.421 174.700 -0.085 0.000 0.920 253 T CA -0.891 61.162 62.100 -0.078 0.000 1.062 253 T CB 1.162 69.978 68.868 -0.086 0.000 1.390 253 T HN -0.087 nan 8.240 nan 0.000 0.549 254 R N 0.401 120.839 120.500 -0.103 0.000 2.347 254 R HA 0.499 4.839 4.340 -0.000 0.000 0.304 254 R C -0.917 175.349 176.300 -0.057 0.000 1.072 254 R CA -0.566 55.486 56.100 -0.079 0.000 0.980 254 R CB 0.194 30.447 30.300 -0.079 0.000 0.986 254 R HN 0.301 nan 8.270 nan 0.000 0.448 255 L N 3.509 124.689 121.223 -0.071 0.000 2.325 255 L HA 0.354 4.694 4.340 -0.000 0.000 0.279 255 L C -0.693 176.102 176.870 -0.124 0.000 1.054 255 L CA -0.169 54.626 54.840 -0.076 0.000 0.804 255 L CB 1.250 43.299 42.059 -0.017 0.000 1.200 255 L HN 0.709 nan 8.230 nan 0.000 0.436 256 C N 2.465 121.644 119.300 -0.202 0.000 2.401 256 C HA 1.017 5.477 4.460 -0.000 0.000 0.356 256 C C 0.598 175.430 174.990 -0.263 0.000 1.192 256 C CA -0.251 58.567 59.018 -0.334 0.000 2.028 256 C CB 0.726 28.111 27.740 -0.592 0.000 2.344 256 C HN 1.015 nan 8.230 nan 0.000 0.525 257 G N -1.220 107.288 108.800 -0.488 0.000 2.600 257 G HA2 0.656 4.616 3.960 -0.000 0.000 0.293 257 G HA3 0.656 4.616 3.960 -0.000 0.000 0.293 257 G C -0.107 174.015 174.900 -1.295 0.000 1.408 257 G CA 0.106 44.599 45.100 -1.012 0.000 0.782 257 G HN 2.042 nan 8.290 nan 0.000 0.482 258 A N -1.033 120.547 122.820 -2.066 0.000 3.021 258 A HA -0.209 4.111 4.320 -0.000 0.000 0.257 258 A C 1.539 178.941 177.584 -0.304 0.000 1.277 258 A CA 2.200 53.477 52.037 -1.267 0.000 1.012 258 A CB -2.115 16.158 19.000 -1.212 0.000 1.147 258 A HN 1.429 nan 8.150 nan 0.000 0.861 259 E N -0.472 119.628 120.200 -0.167 0.000 2.108 259 E HA -0.233 4.116 4.350 -0.000 0.000 0.203 259 E C 1.691 178.236 176.600 -0.090 0.000 1.022 259 E CA 2.005 58.358 56.400 -0.078 0.000 0.823 259 E CB -0.179 29.509 29.700 -0.020 0.000 0.744 259 E HN 0.857 nan 8.360 nan 0.000 0.456 260 M N 0.886 120.453 119.600 -0.056 0.000 2.495 260 M HA 0.068 4.548 4.480 -0.000 0.000 0.237 260 M C 0.744 176.952 176.300 -0.152 0.000 1.131 260 M CA -0.143 54.953 55.300 -0.341 0.000 1.032 260 M CB 0.529 32.697 32.600 -0.719 0.000 1.513 260 M HN 0.011 nan 8.290 nan 0.000 0.488 261 S N 0.973 116.728 115.700 0.091 0.000 2.600 261 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 261 S C 0.299 174.983 174.600 0.139 0.000 1.325 261 S CA -0.431 57.900 58.200 0.219 0.000 1.002 261 S CB 0.862 64.211 63.200 0.249 0.000 0.921 261 S HN 0.362 nan 8.310 nan 0.000 0.554 262 T N -1.901 112.760 114.554 0.179 0.000 2.900 262 T HA 0.696 5.045 4.350 -0.000 0.000 0.295 262 T C -0.156 174.656 174.700 0.186 0.000 1.044 262 T CA 0.062 62.269 62.100 0.179 0.000 0.995 262 T CB 0.766 69.762 68.868 0.213 0.000 1.072 262 T HN 2.394 nan 8.240 nan 0.000 0.473 263 T N 0.159 114.806 114.554 0.155 0.000 0.541 263 T HA -0.198 4.152 4.350 -0.000 0.000 0.774 263 T C 0.932 175.590 174.700 -0.070 0.000 0.992 263 T CA 0.569 62.718 62.100 0.082 0.000 4.077 263 T CB -0.896 68.123 68.868 0.251 0.000 2.303 263 T HN 1.420 nan 8.240 nan 0.000 0.398 264 R N 1.050 121.362 120.500 -0.315 0.000 2.193 264 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 264 R C 1.776 177.919 176.300 -0.262 0.000 1.110 264 R CA 2.071 57.969 56.100 -0.336 0.000 0.988 264 R CB -0.624 29.402 30.300 -0.456 0.000 0.871 264 R HN 0.662 nan 8.270 nan 0.000 0.458 265 F N 1.866 121.856 119.950 0.065 0.000 2.186 265 F HA 0.024 4.550 4.527 -0.000 0.000 0.299 265 F C 2.263 178.117 175.800 0.090 0.000 1.090 265 F CA 1.018 59.059 58.000 0.068 0.000 1.307 265 F CB -0.355 38.687 39.000 0.071 0.000 1.019 265 F HN 0.043 nan 8.300 nan 0.000 0.489 266 E N 0.324 120.679 120.200 0.260 0.000 2.076 266 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 266 E C 2.483 179.266 176.600 0.306 0.000 0.979 266 E CA 0.776 57.342 56.400 0.276 0.000 0.807 266 E CB -0.315 29.567 29.700 0.304 0.000 0.761 266 E HN 0.318 nan 8.360 nan 0.000 0.454 267 A N 1.480 124.393 122.820 0.155 0.000 1.892 267 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 267 A C 2.133 179.767 177.584 0.082 0.000 1.188 267 A CA 2.009 54.084 52.037 0.064 0.000 0.631 267 A CB -0.659 18.317 19.000 -0.040 0.000 0.822 267 A HN 0.231 nan 8.150 nan 0.000 0.447 268 Q N -0.790 119.050 119.800 0.065 0.000 2.119 268 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 268 Q C 2.086 178.124 176.000 0.063 0.000 0.972 268 Q CA 1.656 57.491 55.803 0.053 0.000 0.847 268 Q CB -0.165 28.623 28.738 0.083 0.000 0.903 268 Q HN 0.778 nan 8.270 nan 0.000 0.433 269 E N -0.664 119.597 120.200 0.102 0.000 2.110 269 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 269 E C 1.429 178.031 176.600 0.002 0.000 0.988 269 E CA 1.145 57.571 56.400 0.042 0.000 0.804 269 E CB -0.150 29.562 29.700 0.021 0.000 0.745 269 E HN 0.487 nan 8.360 nan 0.000 0.458 270 W N 0.331 121.568 121.300 -0.105 0.000 2.354 270 W HA -0.211 4.449 4.660 -0.000 0.000 0.315 270 W C 2.204 178.615 176.519 -0.179 0.000 1.206 270 W CA 0.259 57.509 57.345 -0.158 0.000 1.290 270 W CB -0.443 28.906 29.460 -0.185 0.000 1.152 270 W HN 0.178 nan 8.180 nan 0.000 0.489 271 L N 0.624 121.868 121.223 0.035 0.000 1.989 271 L HA -0.225 4.114 4.340 -0.000 0.000 0.211 271 L C 2.097 178.832 176.870 -0.226 0.000 1.071 271 L CA 1.953 56.661 54.840 -0.221 0.000 0.749 271 L CB -1.614 40.129 42.059 -0.527 0.000 0.890 271 L HN 0.132 nan 8.230 nan 0.000 0.431 272 E N -1.198 118.921 120.200 -0.135 0.000 2.150 272 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 272 E C 2.126 178.722 176.600 -0.007 0.000 0.985 272 E CA 0.897 57.301 56.400 0.007 0.000 0.814 272 E CB 0.057 29.804 29.700 0.077 0.000 0.752 272 E HN 0.408 nan 8.360 nan 0.000 0.466 273 K N -0.270 120.102 120.400 -0.047 0.000 2.202 273 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 273 K C 2.233 178.781 176.600 -0.086 0.000 1.051 273 K CA 1.400 57.640 56.287 -0.077 0.000 0.977 273 K CB 0.392 32.812 32.500 -0.133 0.000 0.792 273 K HN 0.138 nan 8.250 nan 0.000 0.469 274 T N -3.921 110.591 114.554 -0.070 0.000 3.023 274 T HA 0.139 4.488 4.350 -0.000 0.000 0.249 274 T C 1.304 175.997 174.700 -0.012 0.000 1.050 274 T CA 0.714 62.790 62.100 -0.040 0.000 1.088 274 T CB 0.581 69.460 68.868 0.018 0.000 0.946 274 T HN 0.243 nan 8.240 nan 0.000 0.480 275 G N 2.923 111.716 108.800 -0.012 0.000 2.160 275 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 275 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 275 G C 0.190 175.086 174.900 -0.007 0.000 1.008 275 G CA 0.094 45.186 45.100 -0.013 0.000 0.724 275 G HN 1.213 nan 8.290 nan 0.000 0.514 276 I N -1.909 118.672 120.570 0.019 0.000 2.948 276 I HA 0.358 4.528 4.170 -0.000 0.000 0.303 276 I C 1.156 177.242 176.117 -0.052 0.000 1.224 276 I CA 0.749 62.047 61.300 -0.003 0.000 1.442 276 I CB 0.513 38.516 38.000 0.004 0.000 1.328 276 I HN -0.057 nan 8.210 nan 0.000 0.578 277 S N 3.533 119.192 115.700 -0.069 0.000 2.517 277 S HA 0.247 4.716 4.470 -0.000 0.000 0.214 277 S C 0.315 174.869 174.600 -0.078 0.000 0.991 277 S CA -0.190 57.971 58.200 -0.066 0.000 0.906 277 S CB 0.323 63.484 63.200 -0.064 0.000 0.789 277 S HN 0.524 nan 8.310 nan 0.000 0.513 278 V N 2.138 121.970 119.914 -0.136 0.000 2.577 278 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 278 V C -0.602 175.354 176.094 -0.231 0.000 1.042 278 V CA -0.697 61.502 62.300 -0.168 0.000 0.872 278 V CB 1.899 33.554 31.823 -0.281 0.000 0.998 278 V HN -0.029 nan 8.190 nan 0.000 0.423 279 V N 5.075 124.878 119.914 -0.184 0.000 2.427 279 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 279 V C 0.408 176.376 176.094 -0.211 0.000 1.034 279 V CA -0.185 61.974 62.300 -0.235 0.000 0.893 279 V CB 1.620 33.334 31.823 -0.181 0.000 0.982 279 V HN 0.995 nan 8.190 nan 0.000 0.452 280 Q N 1.533 121.175 119.800 -0.264 0.000 2.155 280 Q HA 0.219 4.559 4.340 -0.000 0.000 0.220 280 Q C 0.339 176.236 176.000 -0.172 0.000 0.819 280 Q CA -0.247 55.447 55.803 -0.183 0.000 1.032 280 Q CB 0.979 29.622 28.738 -0.157 0.000 1.151 280 Q HN 0.768 nan 8.270 nan 0.000 0.487 281 S N 2.507 118.082 115.700 -0.208 0.000 2.810 281 S HA -0.114 4.356 4.470 -0.000 0.000 0.329 281 S C -0.015 174.449 174.600 -0.226 0.000 1.231 281 S CA 0.550 58.640 58.200 -0.184 0.000 1.042 281 S CB 0.185 63.279 63.200 -0.177 0.000 0.756 281 S HN 0.256 nan 8.310 nan 0.000 0.504 282 D N 1.196 121.504 120.400 -0.153 0.000 2.256 282 D HA 0.129 4.769 4.640 -0.000 0.000 0.250 282 D C 0.774 176.976 176.300 -0.164 0.000 1.093 282 D CA -0.452 53.478 54.000 -0.118 0.000 0.882 282 D CB 0.445 41.243 40.800 -0.003 0.000 1.185 282 D HN 0.521 nan 8.370 nan 0.000 0.437 283 Y N 2.672 122.913 120.300 -0.100 0.000 2.139 283 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 283 Y C 1.776 177.636 175.900 -0.066 0.000 1.179 283 Y CA 1.974 59.995 58.100 -0.131 0.000 1.161 283 Y CB -0.426 37.949 38.460 -0.142 0.000 0.970 283 Y HN 0.509 nan 8.280 nan 0.000 0.511 284 N N -1.023 117.738 118.700 0.101 0.000 2.273 284 N HA 0.186 4.926 4.740 -0.000 0.000 0.231 284 N C 0.690 176.180 175.510 -0.035 0.000 1.134 284 N CA -0.067 53.008 53.050 0.042 0.000 0.856 284 N CB 0.270 38.766 38.487 0.015 0.000 1.068 284 N HN 0.230 nan 8.380 nan 0.000 0.510 285 R N -0.864 119.624 120.500 -0.019 0.000 2.562 285 R HA 0.156 4.496 4.340 -0.000 0.000 0.191 285 R C 1.302 177.735 176.300 0.222 0.000 0.835 285 R CA 0.722 56.818 56.100 -0.007 0.000 1.036 285 R CB -0.342 29.819 30.300 -0.231 0.000 1.437 285 R HN 0.385 nan 8.270 nan 0.000 0.654 286 C N -0.481 118.884 119.300 0.108 0.000 2.500 286 C HA 0.439 4.899 4.460 -0.000 0.000 0.273 286 C C 1.523 176.619 174.990 0.178 0.000 1.428 286 C CA 0.510 59.595 59.018 0.111 0.000 1.766 286 C CB -0.199 27.538 27.740 -0.005 0.000 1.817 286 C HN 0.701 nan 8.230 nan 0.000 0.543 287 G N -0.728 108.209 108.800 0.229 0.000 2.367 287 G HA2 0.423 4.383 3.960 -0.000 0.000 0.181 287 G HA3 0.423 4.383 3.960 -0.000 0.000 0.181 287 G C 0.827 175.944 174.900 0.361 0.000 1.000 287 G CA 0.452 45.780 45.100 0.381 0.000 0.693 287 G HN 2.283 nan 8.290 nan 0.000 0.480 288 G N -1.478 107.428 108.800 0.176 0.000 2.582 288 G HA2 0.101 4.061 3.960 -0.000 0.000 0.222 288 G HA3 0.101 4.061 3.960 -0.000 0.000 0.222 288 G C 0.879 175.791 174.900 0.021 0.000 1.311 288 G CA 0.317 45.499 45.100 0.136 0.000 0.915 288 G HN 1.209 nan 8.290 nan 0.000 0.528 289 V N 0.575 120.485 119.914 -0.007 0.000 2.332 289 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 289 V C 3.187 179.224 176.094 -0.095 0.000 1.055 289 V CA 3.321 65.514 62.300 -0.177 0.000 1.038 289 V CB -1.227 30.284 31.823 -0.520 0.000 0.651 289 V HN 0.977 nan 8.190 nan 0.000 0.450 290 T N -0.406 114.189 114.554 0.068 0.000 2.759 290 T HA -0.252 4.097 4.350 -0.000 0.000 0.269 290 T C 1.906 176.492 174.700 -0.190 0.000 1.042 290 T CA 1.954 64.076 62.100 0.037 0.000 1.140 290 T CB -0.180 68.773 68.868 0.142 0.000 0.864 290 T HN 0.561 nan 8.240 nan 0.000 0.455 291 E N 0.754 120.799 120.200 -0.258 0.000 2.112 291 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 291 E C 2.037 178.530 176.600 -0.180 0.000 0.979 291 E CA 0.532 56.746 56.400 -0.310 0.000 0.814 291 E CB -0.456 29.119 29.700 -0.210 0.000 0.762 291 E HN 0.409 nan 8.360 nan 0.000 0.460 292 L N 0.266 121.391 121.223 -0.163 0.000 2.079 292 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 292 L C 2.370 179.251 176.870 0.018 0.000 1.081 292 L CA 0.957 55.690 54.840 -0.178 0.000 0.752 292 L CB -0.379 41.382 42.059 -0.496 0.000 0.896 292 L HN 0.256 nan 8.230 nan 0.000 0.433 293 L N -0.863 120.399 121.223 0.064 0.000 2.131 293 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 293 L C 2.747 179.640 176.870 0.038 0.000 1.092 293 L CA 1.203 56.117 54.840 0.123 0.000 0.759 293 L CB -0.371 41.741 42.059 0.089 0.000 0.903 293 L HN 0.219 nan 8.230 nan 0.000 0.435 294 R N -0.110 120.367 120.500 -0.038 0.000 2.090 294 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 294 R C 2.259 178.529 176.300 -0.050 0.000 1.110 294 R CA 1.037 57.099 56.100 -0.063 0.000 0.973 294 R CB -0.231 29.983 30.300 -0.143 0.000 0.869 294 R HN 0.274 nan 8.270 nan 0.000 0.440 295 I N 0.789 121.321 120.570 -0.063 0.000 2.286 295 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 295 I C 2.629 178.749 176.117 0.004 0.000 1.115 295 I CA 1.208 62.480 61.300 -0.047 0.000 1.392 295 I CB -0.205 37.748 38.000 -0.080 0.000 1.065 295 I HN 0.247 nan 8.210 nan 0.000 0.418 296 M N 0.808 120.434 119.600 0.044 0.000 2.080 296 M HA -0.256 4.223 4.480 -0.000 0.000 0.260 296 M C 1.632 177.948 176.300 0.027 0.000 1.068 296 M CA 2.029 57.360 55.300 0.051 0.000 1.109 296 M CB -0.178 32.468 32.600 0.077 0.000 1.342 296 M HN 0.137 nan 8.290 nan 0.000 0.405 297 D N 0.413 120.835 120.400 0.037 0.000 2.178 297 D HA -0.071 4.568 4.640 -0.000 0.000 0.202 297 D C 1.933 178.281 176.300 0.079 0.000 0.974 297 D CA 1.349 55.379 54.000 0.051 0.000 0.841 297 D CB -0.329 40.496 40.800 0.041 0.000 0.953 297 D HN 0.485 nan 8.370 nan 0.000 0.478 298 I N 0.410 121.027 120.570 0.077 0.000 2.252 298 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 298 I C 2.389 178.641 176.117 0.225 0.000 1.102 298 I CA 0.515 61.905 61.300 0.150 0.000 1.385 298 I CB -0.174 37.889 38.000 0.105 0.000 1.064 298 I HN 0.040 nan 8.210 nan 0.000 0.414 299 C N 0.497 119.865 119.300 0.114 0.000 2.413 299 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 299 C C 2.785 177.832 174.990 0.095 0.000 1.236 299 C CA 1.096 60.166 59.018 0.087 0.000 1.735 299 C CB -1.005 26.744 27.740 0.014 0.000 2.031 299 C HN 0.529 nan 8.230 nan 0.000 0.474 300 E N 0.046 120.283 120.200 0.061 0.000 2.070 300 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 300 E C 1.952 178.591 176.600 0.065 0.000 1.004 300 E CA 1.903 58.326 56.400 0.040 0.000 0.805 300 E CB -0.305 29.418 29.700 0.037 0.000 0.744 300 E HN 0.808 nan 8.360 nan 0.000 0.451 301 H N -0.459 118.621 119.070 0.017 0.000 2.353 301 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 301 H C 1.319 176.568 175.328 -0.131 0.000 1.103 301 H CA 2.412 58.422 56.048 -0.063 0.000 1.293 301 H CB -0.238 29.464 29.762 -0.100 0.000 1.372 301 H HN 0.301 nan 8.280 nan 0.000 0.501 302 H N -0.835 118.117 119.070 -0.196 0.000 2.539 302 H HA 0.110 4.665 4.556 -0.000 0.000 0.267 302 H C 0.685 175.933 175.328 -0.134 0.000 0.982 302 H CA 0.556 56.478 56.048 -0.211 0.000 1.146 302 H CB -0.036 29.670 29.762 -0.092 0.000 1.382 302 H HN 0.384 nan 8.280 nan 0.000 0.577 303 N N -0.145 118.548 118.700 -0.012 0.000 2.735 303 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 303 N C -0.793 174.717 175.510 0.001 0.000 1.083 303 N CA 0.549 53.590 53.050 -0.015 0.000 0.703 303 N CB -1.012 37.453 38.487 -0.035 0.000 1.005 303 N HN 0.507 nan 8.380 nan 0.000 0.550 304 A N -0.051 122.780 122.820 0.020 0.000 2.282 304 A HA 0.649 4.969 4.320 -0.000 0.000 0.319 304 A C 0.211 177.787 177.584 -0.013 0.000 1.121 304 A CA -0.455 51.579 52.037 -0.004 0.000 0.836 304 A CB 0.769 19.759 19.000 -0.018 0.000 1.146 304 A HN 0.422 nan 8.150 nan 0.000 0.494 305 Q N -0.577 119.218 119.800 -0.009 0.000 2.205 305 Q HA 0.540 4.879 4.340 -0.000 0.000 0.249 305 Q C -1.373 174.627 176.000 0.000 0.000 0.948 305 Q CA -0.743 55.065 55.803 0.009 0.000 0.895 305 Q CB 1.864 30.644 28.738 0.071 0.000 1.249 305 Q HN 0.526 nan 8.270 nan 0.000 0.458 306 L N 2.123 123.359 121.223 0.021 0.000 2.316 306 L HA 0.441 4.780 4.340 -0.000 0.000 0.280 306 L C -1.342 175.583 176.870 0.092 0.000 1.006 306 L CA 0.091 54.950 54.840 0.032 0.000 0.836 306 L CB 1.108 43.207 42.059 0.068 0.000 1.221 306 L HN 0.651 nan 8.230 nan 0.000 0.418 307 M N 7.465 127.103 119.600 0.064 0.000 1.960 307 M HA 0.382 4.862 4.480 -0.000 0.000 0.271 307 M C -2.466 173.849 176.300 0.026 0.000 0.862 307 M CA -1.458 53.920 55.300 0.130 0.000 0.854 307 M CB 1.438 34.212 32.600 0.290 0.000 1.575 307 M HN 0.343 nan 8.290 nan 0.000 0.375 308 P HA -0.001 nan 4.420 nan 0.000 0.267 308 P C -0.617 176.604 177.300 -0.132 0.000 1.205 308 P CA 0.082 62.982 63.100 -0.334 0.000 0.765 308 P CB 0.228 31.292 31.700 -1.059 0.000 0.828 309 H N 3.336 122.321 119.070 -0.142 0.000 3.125 309 H HA 0.024 4.580 4.556 -0.000 0.000 0.310 309 H C 0.041 175.412 175.328 0.070 0.000 0.980 309 H CA 0.895 56.935 56.048 -0.014 0.000 1.422 309 H CB -0.109 29.634 29.762 -0.033 0.000 1.432 309 H HN 0.172 nan 8.280 nan 0.000 0.577 310 N N 6.062 124.587 118.700 -0.292 0.000 2.727 310 N HA 0.082 4.822 4.740 -0.000 0.000 0.252 310 N C -1.992 173.386 175.510 -0.220 0.000 1.283 310 N CA -0.571 52.402 53.050 -0.129 0.000 0.782 310 N CB 0.148 38.641 38.487 0.010 0.000 1.199 310 N HN 0.672 nan 8.380 nan 0.000 0.520 311 W N 5.820 126.823 121.300 -0.495 0.000 2.330 311 W HA 0.382 5.042 4.660 -0.000 0.000 0.286 311 W C -0.982 175.409 176.519 -0.212 0.000 1.019 311 W CA -0.336 56.782 57.345 -0.379 0.000 1.485 311 W CB 0.510 29.710 29.460 -0.433 0.000 1.457 311 W HN 0.261 nan 8.180 nan 0.000 0.359 312 K N 0.749 120.988 120.400 -0.270 0.000 2.359 312 K HA 0.401 4.721 4.320 -0.000 0.000 0.315 312 K C -0.142 176.324 176.600 -0.223 0.000 1.027 312 K CA 0.047 56.236 56.287 -0.163 0.000 0.806 312 K CB 0.834 33.285 32.500 -0.081 0.000 3.499 312 K HN -0.026 nan 8.250 nan 0.000 1.216 313 T N -0.702 113.751 114.554 -0.169 0.000 2.927 313 T HA 0.358 4.708 4.350 -0.000 0.000 0.286 313 T C 0.941 175.532 174.700 -0.181 0.000 1.040 313 T CA -0.041 61.971 62.100 -0.146 0.000 1.010 313 T CB 1.535 70.359 68.868 -0.074 0.000 1.177 313 T HN 0.515 nan 8.240 nan 0.000 0.546 314 G N 0.255 108.962 108.800 -0.154 0.000 2.501 314 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 314 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 314 G C 1.376 176.211 174.900 -0.108 0.000 1.114 314 G CA 0.634 45.648 45.100 -0.144 0.000 0.757 314 G HN 0.686 nan 8.290 nan 0.000 0.559 315 I N 0.706 121.222 120.570 -0.089 0.000 2.142 315 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 315 I C 2.964 179.013 176.117 -0.113 0.000 1.078 315 I CA 1.576 62.835 61.300 -0.068 0.000 1.343 315 I CB -0.498 37.477 38.000 -0.041 0.000 1.046 315 I HN 0.046 nan 8.210 nan 0.000 0.405 316 T N 0.635 115.096 114.554 -0.156 0.000 2.821 316 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 316 T C 2.052 176.544 174.700 -0.346 0.000 1.046 316 T CA 1.223 63.175 62.100 -0.248 0.000 1.139 316 T CB -0.313 68.433 68.868 -0.202 0.000 0.871 316 T HN 0.458 nan 8.240 nan 0.000 0.454 317 A N 1.637 124.276 122.820 -0.301 0.000 1.908 317 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 317 A C 2.653 180.176 177.584 -0.102 0.000 1.181 317 A CA 1.941 53.783 52.037 -0.326 0.000 0.627 317 A CB -1.141 17.626 19.000 -0.389 0.000 0.818 317 A HN 0.514 nan 8.150 nan 0.000 0.445 318 A N -0.186 122.598 122.820 -0.060 0.000 1.908 318 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 318 A C 2.520 180.136 177.584 0.052 0.000 1.181 318 A CA 2.284 54.352 52.037 0.051 0.000 0.627 318 A CB -1.048 17.973 19.000 0.034 0.000 0.818 318 A HN 1.123 nan 8.150 nan 0.000 0.445 319 A N -0.243 122.499 122.820 -0.130 0.000 1.902 319 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 319 A C 2.504 179.951 177.584 -0.228 0.000 1.181 319 A CA 2.054 53.973 52.037 -0.197 0.000 0.623 319 A CB -1.007 17.782 19.000 -0.352 0.000 0.818 319 A HN 1.091 nan 8.150 nan 0.000 0.443 320 A N -0.102 122.440 122.820 -0.465 0.000 1.933 320 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 320 A C 2.236 179.897 177.584 0.129 0.000 1.175 320 A CA 1.506 53.414 52.037 -0.216 0.000 0.628 320 A CB -0.479 18.407 19.000 -0.190 0.000 0.814 320 A HN 0.563 nan 8.150 nan 0.000 0.444 321 R N -1.299 119.287 120.500 0.143 0.000 2.081 321 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 321 R C 2.137 178.452 176.300 0.025 0.000 1.131 321 R CA 1.572 57.732 56.100 0.100 0.000 0.960 321 R CB -0.523 29.837 30.300 0.099 0.000 0.856 321 R HN 0.694 nan 8.270 nan 0.000 0.436 322 H N -1.084 118.038 119.070 0.087 0.000 2.403 322 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 322 H C 1.899 177.299 175.328 0.120 0.000 1.059 322 H CA 1.226 57.349 56.048 0.125 0.000 1.363 322 H CB -0.072 29.775 29.762 0.141 0.000 1.410 322 H HN 0.147 nan 8.280 nan 0.000 0.528 323 F N 1.486 121.506 119.950 0.116 0.000 2.186 323 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 323 F C 2.485 178.329 175.800 0.074 0.000 1.090 323 F CA 1.279 59.332 58.000 0.089 0.000 1.307 323 F CB -0.398 38.701 39.000 0.165 0.000 1.019 323 F HN 0.021 nan 8.300 nan 0.000 0.489 324 G N 0.493 109.364 108.800 0.118 0.000 2.442 324 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 324 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 324 G C 1.570 176.396 174.900 -0.124 0.000 1.141 324 G CA 1.046 46.145 45.100 -0.003 0.000 0.763 324 G HN 0.444 nan 8.290 nan 0.000 0.554 325 I N 0.240 120.725 120.570 -0.142 0.000 3.001 325 I HA 0.043 4.212 4.170 -0.000 0.000 0.268 325 I C 2.209 178.217 176.117 -0.181 0.000 1.267 325 I CA 0.534 61.714 61.300 -0.201 0.000 1.472 325 I CB 0.394 38.192 38.000 -0.338 0.000 1.089 325 I HN 0.033 nan 8.210 nan 0.000 0.468 326 V N -1.051 118.751 119.914 -0.187 0.000 3.125 326 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 326 V C 1.080 177.057 176.094 -0.195 0.000 1.113 326 V CA 0.408 62.613 62.300 -0.158 0.000 1.106 326 V CB 0.245 31.980 31.823 -0.146 0.000 0.768 326 V HN 0.462 nan 8.190 nan 0.000 0.468 327 C N 3.132 122.208 119.300 -0.373 0.000 2.262 327 C HA 0.187 4.647 4.460 -0.000 0.000 0.413 327 C C 2.137 176.995 174.990 -0.219 0.000 1.019 327 C CA -0.528 58.246 59.018 -0.407 0.000 1.320 327 C CB -1.884 25.461 27.740 -0.658 0.000 1.657 327 C HN 0.708 nan 8.230 nan 0.000 0.510 328 H N 3.425 122.405 119.070 -0.150 0.000 2.524 328 H HA -0.078 4.478 4.556 -0.000 0.000 0.282 328 H C 1.668 176.953 175.328 -0.072 0.000 1.016 328 H CA 1.563 57.550 56.048 -0.102 0.000 1.270 328 H CB -0.355 29.359 29.762 -0.080 0.000 1.394 328 H HN 0.819 nan 8.280 nan 0.000 0.568 329 I N -0.734 119.488 120.570 -0.580 0.000 3.291 329 I HA 0.130 4.299 4.170 -0.000 0.000 0.279 329 I C -0.153 175.875 176.117 -0.149 0.000 1.294 329 I CA -0.017 61.072 61.300 -0.351 0.000 1.428 329 I CB 0.087 37.880 38.000 -0.345 0.000 1.070 329 I HN -0.081 nan 8.210 nan 0.000 0.478 330 S N 1.621 117.248 115.700 -0.123 0.000 2.438 330 S HA 0.167 4.637 4.470 -0.000 0.000 0.316 330 S C 0.814 175.376 174.600 -0.064 0.000 1.084 330 S CA -0.539 57.639 58.200 -0.037 0.000 1.107 330 S CB 1.886 65.092 63.200 0.010 0.000 0.981 330 S HN 0.385 nan 8.310 nan 0.000 0.466 331 E N 2.621 122.767 120.200 -0.090 0.000 2.085 331 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 331 E C -0.653 175.680 176.600 -0.445 0.000 0.994 331 E CA 1.555 57.764 56.400 -0.318 0.000 0.801 331 E CB 0.146 29.593 29.700 -0.423 0.000 0.743 331 E HN 0.672 nan 8.360 nan 0.000 0.453 332 Y N -1.397 118.939 120.300 0.060 0.000 2.634 332 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 332 Y C -0.189 175.756 175.900 0.074 0.000 1.058 332 Y CA -1.174 56.952 58.100 0.043 0.000 1.081 332 Y CB 1.853 40.374 38.460 0.103 0.000 1.295 332 Y HN -0.123 nan 8.280 nan 0.000 0.487 333 V N -2.082 117.936 119.914 0.174 0.000 3.102 333 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 333 V C -0.727 175.184 176.094 -0.305 0.000 1.135 333 V CA -1.324 61.025 62.300 0.082 0.000 1.022 333 V CB 1.828 33.744 31.823 0.155 0.000 1.056 333 V HN 0.822 nan 8.190 nan 0.000 0.436 334 E N 1.125 121.063 120.200 -0.436 0.000 2.344 334 E HA 0.320 4.670 4.350 -0.000 0.000 0.270 334 E C -1.877 174.517 176.600 -0.343 0.000 1.021 334 E CA -0.271 55.601 56.400 -0.879 0.000 0.887 334 E CB 0.746 30.211 29.700 -0.392 0.000 0.997 334 E HN 0.758 nan 8.360 nan 0.000 0.429 335 Y N 4.250 124.237 120.300 -0.522 0.000 2.421 335 Y HA 0.319 4.869 4.550 -0.000 0.000 0.339 335 Y C -1.428 174.474 175.900 0.003 0.000 0.996 335 Y CA -1.200 56.759 58.100 -0.236 0.000 1.046 335 Y CB 1.442 39.707 38.460 -0.324 0.000 1.226 335 Y HN 0.568 nan 8.280 nan 0.000 0.445 336 L N 6.812 127.872 121.223 -0.273 0.000 2.264 336 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 336 L C -1.336 175.506 176.870 -0.048 0.000 1.039 336 L CA -0.048 54.698 54.840 -0.156 0.000 0.829 336 L CB 0.061 41.796 42.059 -0.541 0.000 1.211 336 L HN 0.684 nan 8.230 nan 0.000 0.427 337 H N 6.199 125.467 119.070 0.329 0.000 2.457 337 H HA 0.400 4.956 4.556 -0.000 0.000 0.335 337 H C -2.144 173.248 175.328 0.107 0.000 1.115 337 H CA -1.919 54.320 56.048 0.318 0.000 1.219 337 H CB 2.349 32.414 29.762 0.505 0.000 1.471 337 H HN 0.436 nan 8.280 nan 0.000 0.491 338 P HA -0.163 nan 4.420 nan 0.000 0.218 338 P C 0.711 177.986 177.300 -0.041 0.000 1.146 338 P CA 1.219 64.236 63.100 -0.139 0.000 0.820 338 P CB 0.402 31.936 31.700 -0.277 0.000 0.778 339 D N -2.096 118.313 120.400 0.014 0.000 2.218 339 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 339 D C 1.024 177.081 176.300 -0.406 0.000 0.976 339 D CA 1.091 54.880 54.000 -0.350 0.000 0.853 339 D CB -0.412 39.884 40.800 -0.840 0.000 0.939 339 D HN 0.261 nan 8.370 nan 0.000 0.481 340 F N -2.002 118.077 119.950 0.214 0.000 2.682 340 F HA 0.261 4.788 4.527 -0.000 0.000 0.308 340 F C 0.392 176.421 175.800 0.382 0.000 1.093 340 F CA -0.672 57.476 58.000 0.247 0.000 1.244 340 F CB 0.347 39.511 39.000 0.273 0.000 1.052 340 F HN -0.085 nan 8.300 nan 0.000 0.573 341 W N 0.612 122.001 121.300 0.149 0.000 3.274 341 W HA 0.241 4.900 4.660 -0.001 0.000 0.327 341 W C -0.738 175.778 176.519 -0.005 0.000 1.172 341 W CA -0.513 56.882 57.345 0.083 0.000 1.217 341 W CB 1.553 30.991 29.460 -0.035 0.000 1.376 341 W HN -0.223 nan 8.180 nan 0.000 0.507 342 N N 1.888 120.105 118.700 -0.805 0.000 2.203 342 N HA 0.139 4.879 4.740 -0.000 0.000 0.207 342 N C 0.796 175.903 175.510 -0.672 0.000 1.130 342 N CA -0.138 52.555 53.050 -0.595 0.000 0.861 342 N CB 0.609 38.843 38.487 -0.421 0.000 1.005 342 N HN 0.401 nan 8.380 nan 0.000 0.507 343 G N -0.283 107.874 108.800 -1.071 0.000 2.391 343 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.234 343 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.234 343 G C 0.971 175.755 174.900 -0.193 0.000 1.284 343 G CA -0.105 44.738 45.100 -0.427 0.000 0.873 343 G HN 0.088 nan 8.290 nan 0.000 0.549 344 T N 2.584 117.078 114.554 -0.100 0.000 2.635 344 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 344 T C 2.479 177.109 174.700 -0.117 0.000 1.040 344 T CA 1.453 63.502 62.100 -0.084 0.000 1.156 344 T CB -0.252 68.636 68.868 0.032 0.000 0.863 344 T HN 0.339 nan 8.240 nan 0.000 0.430 345 L N 0.545 121.758 121.223 -0.016 0.000 2.046 345 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 345 L C 2.988 179.800 176.870 -0.095 0.000 1.077 345 L CA 1.318 56.147 54.840 -0.018 0.000 0.747 345 L CB -1.232 40.861 42.059 0.057 0.000 0.896 345 L HN 0.310 nan 8.230 nan 0.000 0.432 346 T N -0.957 113.557 114.554 -0.067 0.000 2.720 346 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 346 T C 1.918 176.525 174.700 -0.155 0.000 1.037 346 T CA 1.207 63.251 62.100 -0.094 0.000 1.144 346 T CB -0.086 68.807 68.868 0.042 0.000 0.864 346 T HN 0.303 nan 8.240 nan 0.000 0.444 347 Q N 0.341 120.030 119.800 -0.185 0.000 2.212 347 Q HA 0.118 4.458 4.340 -0.000 0.000 0.199 347 Q C 1.933 177.763 176.000 -0.283 0.000 0.950 347 Q CA 1.091 56.764 55.803 -0.216 0.000 0.863 347 Q CB 0.050 28.662 28.738 -0.211 0.000 0.944 347 Q HN 0.601 nan 8.270 nan 0.000 0.465 348 Q N -0.932 118.623 119.800 -0.408 0.000 2.280 348 Q HA 0.131 4.470 4.340 -0.000 0.000 0.244 348 Q C 1.622 177.207 176.000 -0.692 0.000 0.847 348 Q CA -0.177 55.219 55.803 -0.679 0.000 0.945 348 Q CB 0.591 28.651 28.738 -1.130 0.000 1.115 348 Q HN 0.083 nan 8.270 nan 0.000 0.513 349 L N 0.816 121.799 121.223 -0.400 0.000 2.072 349 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 349 L C 1.074 177.894 176.870 -0.083 0.000 1.079 349 L CA 1.364 56.132 54.840 -0.121 0.000 0.752 349 L CB 0.088 42.151 42.059 0.006 0.000 0.906 349 L HN 0.155 nan 8.230 nan 0.000 0.436 350 T N -2.749 111.735 114.554 -0.117 0.000 2.938 350 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 350 T C -0.370 174.270 174.700 -0.101 0.000 1.028 350 T CA -0.803 61.245 62.100 -0.087 0.000 1.005 350 T CB 1.532 70.357 68.868 -0.071 0.000 1.157 350 T HN 0.028 nan 8.240 nan 0.000 0.550 351 L N 0.890 122.070 121.223 -0.070 0.000 2.323 351 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 351 L C 0.934 177.776 176.870 -0.046 0.000 1.012 351 L CA -1.098 53.703 54.840 -0.066 0.000 0.820 351 L CB 1.579 43.608 42.059 -0.051 0.000 1.334 351 L HN 1.089 nan 8.230 nan 0.000 0.427 352 N N 1.161 119.834 118.700 -0.044 0.000 2.725 352 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 352 N C -0.353 175.148 175.510 -0.014 0.000 1.103 352 N CA -0.000 53.035 53.050 -0.024 0.000 0.707 352 N CB -0.070 38.411 38.487 -0.011 0.000 1.043 352 N HN 0.637 nan 8.380 nan 0.000 0.553 353 E N 1.067 121.246 120.200 -0.035 0.000 2.568 353 E HA 0.025 4.375 4.350 -0.000 0.000 0.262 353 E C -1.841 174.779 176.600 0.035 0.000 0.961 353 E CA -0.396 55.991 56.400 -0.022 0.000 0.945 353 E CB 0.243 29.874 29.700 -0.115 0.000 0.924 353 E HN 0.372 nan 8.360 nan 0.000 0.467 354 P HA 0.077 nan 4.420 nan 0.000 0.271 354 P C -0.265 177.145 177.300 0.183 0.000 1.216 354 P CA -0.275 62.885 63.100 0.099 0.000 0.776 354 P CB 0.608 32.356 31.700 0.080 0.000 0.881 355 K N 2.875 123.335 120.400 0.100 0.000 2.185 355 K HA 0.301 4.621 4.320 -0.000 0.000 0.271 355 K C -0.320 176.261 176.600 -0.033 0.000 1.013 355 K CA -0.415 55.911 56.287 0.065 0.000 0.943 355 K CB -0.083 32.420 32.500 0.005 0.000 0.998 355 K HN 0.340 nan 8.250 nan 0.000 0.468 356 I N 5.144 125.593 120.570 -0.203 0.000 2.452 356 I HA 0.193 4.362 4.170 -0.000 0.000 0.287 356 I C -0.205 175.832 176.117 -0.134 0.000 1.079 356 I CA 0.038 61.204 61.300 -0.222 0.000 1.387 356 I CB 0.201 37.932 38.000 -0.448 0.000 1.404 356 I HN 0.402 nan 8.210 nan 0.000 0.522 357 I N 6.137 126.665 120.570 -0.071 0.000 2.476 357 I HA 0.198 4.368 4.170 -0.000 0.000 0.281 357 I C -0.208 175.894 176.117 -0.025 0.000 1.040 357 I CA -0.349 60.923 61.300 -0.047 0.000 1.094 357 I CB 1.324 39.303 38.000 -0.034 0.000 1.219 357 I HN 0.568 nan 8.210 nan 0.000 0.450 358 D N 5.138 125.525 120.400 -0.022 0.000 2.772 358 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 358 D C 1.196 177.510 176.300 0.024 0.000 1.143 358 D CA 1.783 55.782 54.000 -0.002 0.000 0.700 358 D CB -0.687 40.112 40.800 -0.001 0.000 1.076 358 D HN 1.118 nan 8.370 nan 0.000 0.430 359 G N -2.179 106.643 108.800 0.035 0.000 2.205 359 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.261 359 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.261 359 G C 0.496 175.485 174.900 0.148 0.000 0.980 359 G CA 0.843 46.018 45.100 0.126 0.000 0.632 359 G HN 1.404 nan 8.290 nan 0.000 0.533 360 A N -0.283 122.573 122.820 0.059 0.000 2.306 360 A HA 0.886 5.206 4.320 -0.000 0.000 0.330 360 A C -0.097 177.481 177.584 -0.009 0.000 1.146 360 A CA -0.093 51.955 52.037 0.018 0.000 0.827 360 A CB 0.953 19.946 19.000 -0.011 0.000 1.178 360 A HN 1.805 nan 8.150 nan 0.000 0.490 361 I N -0.619 119.915 120.570 -0.060 0.000 2.465 361 I HA 0.633 4.803 4.170 -0.000 0.000 0.291 361 I C -0.127 175.941 176.117 -0.082 0.000 1.014 361 I CA -0.597 60.654 61.300 -0.081 0.000 1.093 361 I CB 1.939 39.843 38.000 -0.161 0.000 1.267 361 I HN 0.800 nan 8.210 nan 0.000 0.431 362 E N 5.733 125.902 120.200 -0.052 0.000 2.373 362 E HA 0.444 4.794 4.350 -0.000 0.000 0.267 362 E C -1.207 175.354 176.600 -0.064 0.000 1.032 362 E CA -0.782 55.584 56.400 -0.057 0.000 0.889 362 E CB 1.384 31.064 29.700 -0.032 0.000 0.984 362 E HN 0.491 nan 8.360 nan 0.000 0.425 363 V N 3.751 123.598 119.914 -0.112 0.000 2.328 363 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 363 V C 0.164 176.217 176.094 -0.069 0.000 1.021 363 V CA -0.644 61.564 62.300 -0.154 0.000 0.838 363 V CB 0.587 32.214 31.823 -0.328 0.000 0.999 363 V HN 0.830 nan 8.190 nan 0.000 0.447 364 S N 2.315 118.029 115.700 0.023 0.000 2.592 364 S HA 0.199 4.669 4.470 -0.000 0.000 0.271 364 S C 0.466 175.185 174.600 0.198 0.000 1.326 364 S CA -0.425 57.831 58.200 0.093 0.000 1.024 364 S CB 1.031 64.286 63.200 0.091 0.000 0.921 364 S HN 0.854 nan 8.310 nan 0.000 0.527 365 D N 0.086 120.598 120.400 0.185 0.000 2.676 365 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 365 D C 0.191 176.556 176.300 0.107 0.000 1.213 365 D CA -0.330 53.780 54.000 0.183 0.000 0.835 365 D CB -0.187 40.708 40.800 0.158 0.000 1.009 365 D HN 0.494 nan 8.370 nan 0.000 0.479 366 K N 0.929 121.403 120.400 0.123 0.000 2.295 366 K HA 0.201 4.520 4.320 -0.000 0.000 0.270 366 K C -2.468 174.177 176.600 0.074 0.000 1.011 366 K CA -1.481 54.857 56.287 0.086 0.000 0.953 366 K CB 0.654 33.207 32.500 0.088 0.000 0.956 366 K HN -0.050 nan 8.250 nan 0.000 0.477 367 P HA 0.024 nan 4.420 nan 0.000 0.269 367 P C 0.035 177.326 177.300 -0.014 0.000 1.209 367 P CA 0.506 63.607 63.100 0.001 0.000 0.776 367 P CB 0.731 32.423 31.700 -0.012 0.000 0.876 368 G N 1.831 110.610 108.800 -0.036 0.000 2.550 368 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.277 368 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.277 368 G C 0.724 175.494 174.900 -0.218 0.000 1.190 368 G CA 0.152 45.210 45.100 -0.069 0.000 0.971 368 G HN 0.478 nan 8.290 nan 0.000 0.559 369 L N 1.970 123.072 121.223 -0.200 0.000 2.418 369 L HA 0.366 4.706 4.340 -0.000 0.000 0.218 369 L C 2.192 179.035 176.870 -0.046 0.000 1.125 369 L CA 1.008 55.654 54.840 -0.324 0.000 0.835 369 L CB -0.418 41.556 42.059 -0.141 0.000 0.953 369 L HN 2.080 nan 8.230 nan 0.000 0.454 370 G N 1.426 110.237 108.800 0.018 0.000 2.248 370 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 370 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 370 G C -0.048 174.894 174.900 0.069 0.000 1.082 370 G CA -0.238 44.916 45.100 0.090 0.000 0.863 370 G HN 0.256 nan 8.290 nan 0.000 0.495 371 I N -0.401 120.193 120.570 0.041 0.000 2.440 371 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 371 I C 0.444 176.580 176.117 0.031 0.000 0.995 371 I CA -0.540 60.781 61.300 0.036 0.000 1.306 371 I CB 1.570 39.592 38.000 0.037 0.000 1.407 371 I HN 0.087 nan 8.210 nan 0.000 0.501 372 E N 5.187 125.396 120.200 0.016 0.000 2.256 372 E HA 0.337 4.686 4.350 -0.000 0.000 0.243 372 E C -1.095 175.496 176.600 -0.016 0.000 0.925 372 E CA -0.649 55.754 56.400 0.005 0.000 0.748 372 E CB 0.868 30.567 29.700 -0.002 0.000 1.206 372 E HN 0.310 nan 8.360 nan 0.000 0.428 373 L N 3.367 124.578 121.223 -0.020 0.000 2.426 373 L HA 0.229 4.568 4.340 -0.000 0.000 0.271 373 L C 0.031 176.848 176.870 -0.089 0.000 1.169 373 L CA 0.112 54.909 54.840 -0.071 0.000 0.836 373 L CB 0.624 42.594 42.059 -0.149 0.000 1.112 373 L HN 0.387 nan 8.230 nan 0.000 0.465 374 N N 5.005 123.664 118.700 -0.067 0.000 2.663 374 N HA 0.054 4.794 4.740 -0.000 0.000 0.250 374 N C 0.920 176.411 175.510 -0.032 0.000 1.129 374 N CA -0.164 52.866 53.050 -0.034 0.000 0.995 374 N CB 0.149 38.624 38.487 -0.020 0.000 1.324 374 N HN 0.542 nan 8.380 nan 0.000 0.512 375 I N 1.977 122.479 120.570 -0.112 0.000 2.142 375 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 375 I C 1.756 177.827 176.117 -0.078 0.000 1.078 375 I CA 1.170 62.349 61.300 -0.202 0.000 1.343 375 I CB -0.684 37.206 38.000 -0.183 0.000 1.046 375 I HN 0.573 nan 8.210 nan 0.000 0.405 376 E N 0.572 120.766 120.200 -0.010 0.000 2.049 376 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 376 E C 2.199 178.824 176.600 0.041 0.000 1.007 376 E CA 1.678 58.091 56.400 0.021 0.000 0.809 376 E CB -0.478 29.245 29.700 0.038 0.000 0.749 376 E HN 0.385 nan 8.360 nan 0.000 0.450 377 F N 1.739 121.656 119.950 -0.056 0.000 2.091 377 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 377 F C 2.204 177.978 175.800 -0.044 0.000 1.103 377 F CA 1.353 59.325 58.000 -0.048 0.000 1.228 377 F CB -0.379 38.588 39.000 -0.055 0.000 0.984 377 F HN -0.205 nan 8.300 nan 0.000 0.477 378 V N 0.767 120.640 119.914 -0.068 0.000 2.237 378 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 378 V C 2.286 178.303 176.094 -0.128 0.000 1.046 378 V CA 2.376 64.591 62.300 -0.142 0.000 1.007 378 V CB -0.955 30.813 31.823 -0.091 0.000 0.638 378 V HN 0.356 nan 8.190 nan 0.000 0.445 379 E N -0.139 120.030 120.200 -0.051 0.000 2.114 379 E HA -0.365 3.985 4.350 -0.000 0.000 0.199 379 E C 2.273 178.831 176.600 -0.070 0.000 1.008 379 E CA 1.854 58.247 56.400 -0.012 0.000 0.810 379 E CB -0.238 29.474 29.700 0.021 0.000 0.739 379 E HN 0.660 nan 8.360 nan 0.000 0.456 380 Q N 0.557 120.286 119.800 -0.118 0.000 2.061 380 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 380 Q C 2.374 178.258 176.000 -0.194 0.000 0.984 380 Q CA 2.191 57.911 55.803 -0.137 0.000 0.846 380 Q CB 0.079 28.733 28.738 -0.139 0.000 0.902 380 Q HN 0.357 nan 8.270 nan 0.000 0.421 381 V N -2.472 117.238 119.914 -0.340 0.000 3.406 381 V HA 0.046 4.165 4.120 -0.000 0.000 0.263 381 V C 1.666 177.652 176.094 -0.181 0.000 1.172 381 V CA 1.376 63.482 62.300 -0.323 0.000 1.140 381 V CB -0.097 31.383 31.823 -0.570 0.000 0.784 381 V HN 0.491 nan 8.190 nan 0.000 0.467 382 T N -3.895 110.579 114.554 -0.133 0.000 3.001 382 T HA 0.377 4.727 4.350 -0.000 0.000 0.251 382 T C 1.783 176.463 174.700 -0.033 0.000 1.040 382 T CA 0.865 62.931 62.100 -0.057 0.000 0.985 382 T CB 0.285 69.142 68.868 -0.018 0.000 1.011 382 T HN 1.505 nan 8.240 nan 0.000 0.509 383 G N 0.643 109.418 108.800 -0.042 0.000 2.180 383 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.263 383 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.263 383 G C 0.062 174.957 174.900 -0.009 0.000 0.989 383 G CA 0.823 45.908 45.100 -0.025 0.000 0.692 383 G HN 1.405 nan 8.290 nan 0.000 0.526 384 H N -0.163 118.908 119.070 0.001 0.000 2.538 384 H HA 0.812 5.368 4.556 -0.000 0.000 0.353 384 H C 0.442 175.790 175.328 0.033 0.000 1.109 384 H CA -0.167 55.885 56.048 0.008 0.000 1.192 384 H CB 1.175 30.936 29.762 -0.001 0.000 1.555 384 H HN 0.558 nan 8.280 nan 0.000 0.518 385 K N 2.259 122.676 120.400 0.028 0.000 2.295 385 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 385 K C -0.792 175.855 176.600 0.077 0.000 1.011 385 K CA -0.430 55.894 56.287 0.061 0.000 0.953 385 K CB 0.615 33.139 32.500 0.039 0.000 0.956 385 K HN 0.396 nan 8.250 nan 0.000 0.477 386 F N 0.000 119.925 119.950 -0.042 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 386 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574