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_M DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXXE 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 0.000 177.573 177.584 -0.018 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 5 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 6 N N 0.775 119.467 118.700 -0.014 0.000 2.467 6 N HA 0.456 5.196 4.740 0.001 0.000 0.262 6 N C 0.067 175.574 175.510 -0.004 0.000 1.234 6 N CA -0.098 52.944 53.050 -0.014 0.000 0.952 6 N CB 0.611 39.089 38.487 -0.014 0.000 1.158 6 N HN 0.656 nan 8.380 nan 0.000 0.463 7 I N 0.885 121.454 120.570 -0.002 0.000 2.634 7 I HA -0.042 4.128 4.170 0.001 0.000 0.284 7 I C 1.331 177.455 176.117 0.012 0.000 1.124 7 I CA -0.053 61.255 61.300 0.013 0.000 1.417 7 I CB 0.800 38.812 38.000 0.020 0.000 1.396 7 I HN 0.225 nan 8.210 nan 0.000 0.571 8 V N 3.413 123.337 119.914 0.017 0.000 3.484 8 V HA 0.125 4.245 4.120 0.001 0.000 0.252 8 V C 0.288 176.389 176.094 0.012 0.000 1.282 8 V CA 0.733 63.039 62.300 0.011 0.000 1.104 8 V CB 0.710 32.538 31.823 0.009 0.000 0.868 8 V HN 0.888 nan 8.190 nan 0.000 0.457 9 S N -1.114 114.598 115.700 0.022 0.000 2.588 9 S HA 0.750 5.220 4.470 0.001 0.000 0.269 9 S C -1.493 173.135 174.600 0.047 0.000 1.157 9 S CA -0.572 57.642 58.200 0.023 0.000 0.824 9 S CB 2.432 65.636 63.200 0.006 0.000 1.126 9 S HN -0.085 nan 8.310 nan 0.000 0.464 10 V N 1.062 121.015 119.914 0.064 0.000 2.686 10 V HA 0.650 4.770 4.120 0.001 0.000 0.306 10 V C -0.836 175.346 176.094 0.147 0.000 1.065 10 V CA -0.377 61.998 62.300 0.124 0.000 0.894 10 V CB 1.661 33.586 31.823 0.169 0.000 1.004 10 V HN 0.979 nan 8.190 nan 0.000 0.424 11 E N 3.193 123.494 120.200 0.168 0.000 2.246 11 E HA 0.508 4.858 4.350 0.001 0.000 0.266 11 E C -1.733 175.039 176.600 0.287 0.000 0.880 11 E CA -0.552 55.952 56.400 0.174 0.000 0.762 11 E CB 1.890 31.604 29.700 0.023 0.000 1.180 11 E HN 0.589 nan 8.360 nan 0.000 0.416 12 F N 4.639 124.611 119.950 0.037 0.000 2.371 12 F HA 0.388 4.915 4.527 0.000 0.000 0.363 12 F C 0.195 176.027 175.800 0.053 0.000 1.122 12 F CA -0.616 57.422 58.000 0.062 0.000 1.129 12 F CB 0.734 39.786 39.000 0.086 0.000 1.173 12 F HN 0.286 nan 8.300 nan 0.000 0.489 13 I N 6.488 127.132 120.570 0.124 0.000 2.371 13 I HA 0.273 4.443 4.170 0.001 0.000 0.282 13 I C -2.451 173.721 176.117 0.091 0.000 1.031 13 I CA -2.275 59.087 61.300 0.103 0.000 1.180 13 I CB 1.146 39.205 38.000 0.098 0.000 1.336 13 I HN 0.264 nan 8.210 nan 0.000 0.467 14 P HA 0.115 nan 4.420 nan 0.000 0.271 14 P C -0.677 176.659 177.300 0.060 0.000 1.226 14 P CA -0.114 63.036 63.100 0.085 0.000 0.765 14 P CB 0.858 32.611 31.700 0.088 0.000 0.835 15 V N 4.902 124.850 119.914 0.056 0.000 2.350 15 V HA 0.363 4.483 4.120 0.001 0.000 0.285 15 V C 0.052 176.174 176.094 0.048 0.000 1.014 15 V CA -0.321 62.004 62.300 0.042 0.000 0.831 15 V CB 1.095 32.953 31.823 0.059 0.000 1.000 15 V HN 0.523 nan 8.190 nan 0.000 0.433 16 N N 3.710 122.427 118.700 0.029 0.000 2.531 16 N HA 0.433 5.174 4.740 0.001 0.000 0.268 16 N C -1.192 174.334 175.510 0.027 0.000 1.023 16 N CA -0.121 52.952 53.050 0.038 0.000 0.896 16 N CB 2.297 40.806 38.487 0.035 0.000 1.233 16 N HN 0.388 nan 8.380 nan 0.000 0.512 17 V N 2.308 122.254 119.914 0.053 0.000 2.394 17 V HA 0.539 4.660 4.120 0.001 0.000 0.282 17 V C 0.876 177.000 176.094 0.050 0.000 1.031 17 V CA -0.728 61.604 62.300 0.055 0.000 0.881 17 V CB 1.099 32.993 31.823 0.118 0.000 0.982 17 V HN 0.707 nan 8.190 nan 0.000 0.451 25 N N 1.109 119.873 118.700 0.106 0.000 2.935 25 N HA 0.707 5.447 4.740 0.001 0.000 0.248 25 N C -1.547 174.008 175.510 0.075 0.000 1.276 25 N CA -0.533 52.569 53.050 0.087 0.000 0.906 25 N CB 2.173 40.707 38.487 0.078 0.000 1.564 25 N HN 0.217 nan 8.380 nan 0.000 0.500 26 T N -0.775 113.819 114.554 0.066 0.000 2.731 26 T HA 0.650 5.000 4.350 0.001 0.000 0.300 26 T C -1.972 172.756 174.700 0.048 0.000 1.283 26 T CA -0.496 61.633 62.100 0.049 0.000 1.005 26 T CB 1.156 70.045 68.868 0.035 0.000 1.420 26 T HN 0.415 nan 8.240 nan 0.000 0.503 27 V N 2.973 122.903 119.914 0.025 0.000 2.376 27 V HA 0.499 4.619 4.120 0.001 0.000 0.287 27 V C -0.043 176.017 176.094 -0.057 0.000 1.015 27 V CA -0.748 61.557 62.300 0.009 0.000 0.834 27 V CB 1.108 32.947 31.823 0.027 0.000 1.001 27 V HN 0.711 nan 8.190 nan 0.000 0.428 28 I N 4.964 125.520 120.570 -0.024 0.000 2.471 28 I HA 0.256 4.427 4.170 0.001 0.000 0.286 28 I C -0.198 175.843 176.117 -0.127 0.000 1.079 28 I CA -0.213 61.069 61.300 -0.029 0.000 1.398 28 I CB 1.353 39.394 38.000 0.068 0.000 1.403 28 I HN 0.265 nan 8.210 nan 0.000 0.530 29 V N 7.382 127.185 119.914 -0.184 0.000 2.347 29 V HA 0.305 4.425 4.120 0.001 0.000 0.280 29 V C 0.071 176.134 176.094 -0.053 0.000 1.021 29 V CA -0.667 61.469 62.300 -0.274 0.000 0.847 29 V CB 1.386 32.949 31.823 -0.434 0.000 0.990 29 V HN 0.629 nan 8.190 nan 0.000 0.444 30 K N 4.349 124.742 120.400 -0.012 0.000 2.323 30 K HA 0.715 5.036 4.320 0.001 0.000 0.259 30 K C -1.618 175.012 176.600 0.050 0.000 0.947 30 K CA -0.478 55.818 56.287 0.016 0.000 0.819 30 K CB 2.004 34.427 32.500 -0.129 0.000 1.109 30 K HN 0.479 nan 8.250 nan 0.000 0.429 31 V N 3.474 123.452 119.914 0.106 0.000 2.409 31 V HA 0.336 4.457 4.120 0.001 0.000 0.291 31 V C -0.488 175.682 176.094 0.128 0.000 1.020 31 V CA -0.681 61.684 62.300 0.110 0.000 0.848 31 V CB 1.694 33.589 31.823 0.119 0.000 0.990 31 V HN 0.819 nan 8.190 nan 0.000 0.430 32 T N 3.960 118.568 114.554 0.090 0.000 2.807 32 T HA 0.472 4.823 4.350 0.001 0.000 0.279 32 T C -0.336 174.402 174.700 0.063 0.000 0.993 32 T CA -0.611 61.549 62.100 0.100 0.000 0.970 32 T CB 1.500 70.405 68.868 0.063 0.000 0.950 32 T HN 0.902 nan 8.240 nan 0.000 0.441 33 D N 1.292 121.727 120.400 0.058 0.000 2.478 33 D HA 0.186 4.826 4.640 0.001 0.000 0.274 33 D C 1.034 177.349 176.300 0.024 0.000 1.234 33 D CA -0.642 53.377 54.000 0.031 0.000 1.069 33 D CB 0.558 41.369 40.800 0.018 0.000 1.113 33 D HN 0.468 nan 8.370 nan 0.000 0.571 34 E N -1.202 119.006 120.200 0.013 0.000 2.204 34 E HA -0.106 4.245 4.350 0.001 0.000 0.194 34 E C 0.797 177.404 176.600 0.012 0.000 0.989 34 E CA 0.679 57.085 56.400 0.009 0.000 0.824 34 E CB -0.125 29.576 29.700 0.003 0.000 0.756 34 E HN 0.340 nan 8.360 nan 0.000 0.477 35 N N -0.426 118.282 118.700 0.014 0.000 2.336 35 N HA 0.024 4.765 4.740 0.001 0.000 0.189 35 N C 0.940 176.465 175.510 0.026 0.000 1.113 35 N CA 0.838 53.897 53.050 0.015 0.000 0.858 35 N CB 1.302 39.794 38.487 0.007 0.000 0.970 35 N HN 0.266 nan 8.380 nan 0.000 0.471 36 G N 0.003 108.827 108.800 0.040 0.000 2.179 36 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 36 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 36 G C 0.071 175.033 174.900 0.103 0.000 0.977 36 G CA 0.202 45.344 45.100 0.070 0.000 0.641 36 G HN 0.195 nan 8.290 nan 0.000 0.533 37 V N 1.348 121.292 119.914 0.051 0.000 2.614 37 V HA 0.564 4.685 4.120 0.001 0.000 0.291 37 V C 0.357 176.489 176.094 0.062 0.000 1.049 37 V CA 0.291 62.588 62.300 -0.006 0.000 1.038 37 V CB 0.496 32.294 31.823 -0.042 0.000 0.980 37 V HN 0.644 nan 8.190 nan 0.000 0.481 38 Y N 1.998 122.315 120.300 0.028 0.000 2.545 38 Y HA 0.915 5.466 4.550 0.000 0.000 0.348 38 Y C 0.093 176.024 175.900 0.051 0.000 1.002 38 Y CA -1.168 56.951 58.100 0.031 0.000 1.039 38 Y CB 1.687 40.156 38.460 0.015 0.000 1.271 38 Y HN 0.695 nan 8.280 nan 0.000 0.467 39 G N 2.069 111.014 108.800 0.241 0.000 2.489 39 G HA2 0.688 4.648 3.960 0.001 0.000 0.327 39 G HA3 0.688 4.648 3.960 0.001 0.000 0.327 39 G C -1.892 173.172 174.900 0.274 0.000 1.189 39 G CA -1.224 43.990 45.100 0.190 0.000 0.962 39 G HN 0.754 nan 8.290 nan 0.000 0.486 40 L N 0.349 121.700 121.223 0.214 0.000 2.386 40 L HA 0.792 5.132 4.340 0.001 0.000 0.271 40 L C 0.501 177.436 176.870 0.109 0.000 0.993 40 L CA -0.638 54.314 54.840 0.187 0.000 0.819 40 L CB 2.394 44.583 42.059 0.215 0.000 1.294 40 L HN 0.796 nan 8.230 nan 0.000 0.414 41 G N 1.427 110.266 108.800 0.065 0.000 2.727 41 G HA2 0.717 4.677 3.960 0.001 0.000 0.289 41 G HA3 0.717 4.677 3.960 0.001 0.000 0.289 41 G C -1.904 172.983 174.900 -0.022 0.000 1.418 41 G CA -0.388 44.730 45.100 0.030 0.000 0.818 41 G HN 0.607 nan 8.290 nan 0.000 0.486 42 E N -1.305 118.876 120.200 -0.032 0.000 2.340 42 E HA 0.692 5.042 4.350 0.001 0.000 0.273 42 E C -0.900 175.670 176.600 -0.050 0.000 0.891 42 E CA -1.174 55.189 56.400 -0.061 0.000 0.757 42 E CB 2.319 31.998 29.700 -0.036 0.000 1.231 42 E HN 0.799 nan 8.360 nan 0.000 0.439 43 A N 2.231 125.008 122.820 -0.071 0.000 2.337 43 A HA 0.426 4.746 4.320 0.001 0.000 0.329 43 A C -0.635 176.953 177.584 0.007 0.000 1.146 43 A CA -0.720 51.319 52.037 0.002 0.000 0.800 43 A CB 1.372 20.396 19.000 0.040 0.000 1.220 43 A HN 0.724 nan 8.150 nan 0.000 0.472 44 D N 0.258 120.623 120.400 -0.060 0.000 2.363 44 D HA 0.518 5.158 4.640 0.001 0.000 0.240 44 D C 0.701 176.995 176.300 -0.010 0.000 1.236 44 D CA 1.735 55.621 54.000 -0.190 0.000 0.927 44 D CB 0.906 41.328 40.800 -0.630 0.000 1.150 44 D HN 1.409 nan 8.370 nan 0.000 0.458 45 G N 0.544 109.349 108.800 0.008 0.000 2.515 45 G HA2 -0.011 3.949 3.960 0.001 0.000 0.686 45 G HA3 -0.011 3.949 3.960 0.001 0.000 0.686 45 G C -2.848 172.133 174.900 0.134 0.000 1.274 45 G CA -0.945 44.270 45.100 0.192 0.000 0.874 45 G HN 0.491 nan 8.290 nan 0.000 0.631 46 P HA 0.277 nan 4.420 nan 0.000 0.266 46 P C -1.876 175.493 177.300 0.116 0.000 1.215 46 P CA -1.090 62.072 63.100 0.104 0.000 0.763 46 P CB 0.668 32.423 31.700 0.091 0.000 0.806 47 P HA -0.195 nan 4.420 nan 0.000 0.214 47 P C 1.385 178.763 177.300 0.130 0.000 1.163 47 P CA 1.595 64.765 63.100 0.117 0.000 0.883 47 P CB 0.023 31.778 31.700 0.091 0.000 0.788 48 E N -0.934 119.328 120.200 0.103 0.000 2.077 48 E HA -0.177 4.174 4.350 0.001 0.000 0.193 48 E C 2.232 178.898 176.600 0.109 0.000 0.989 48 E CA 0.899 57.357 56.400 0.097 0.000 0.800 48 E CB -1.431 28.312 29.700 0.071 0.000 0.746 48 E HN 0.239 nan 8.360 nan 0.000 0.452 49 C N 0.994 120.360 119.300 0.109 0.000 2.413 49 C HA -0.149 4.312 4.460 0.001 0.000 0.276 49 C C 2.605 177.692 174.990 0.162 0.000 1.248 49 C CA 0.785 59.873 59.018 0.117 0.000 1.742 49 C CB -0.768 27.033 27.740 0.101 0.000 2.017 49 C HN 0.323 nan 8.230 nan 0.000 0.481 50 M N 0.878 120.593 119.600 0.193 0.000 2.159 50 M HA -0.093 4.388 4.480 0.001 0.000 0.263 50 M C 2.145 178.624 176.300 0.298 0.000 1.063 50 M CA 1.619 57.084 55.300 0.276 0.000 1.110 50 M CB -1.627 31.177 32.600 0.341 0.000 1.374 50 M HN 0.536 nan 8.290 nan 0.000 0.411 51 K N 0.305 120.857 120.400 0.254 0.000 2.032 51 K HA -0.116 4.204 4.320 0.001 0.000 0.209 51 K C 1.973 178.613 176.600 0.067 0.000 1.048 51 K CA 1.641 58.040 56.287 0.187 0.000 0.927 51 K CB -0.054 32.544 32.500 0.162 0.000 0.712 51 K HN 0.230 nan 8.250 nan 0.000 0.441 52 A N 0.683 123.550 122.820 0.080 0.000 1.933 52 A HA -0.177 4.143 4.320 0.001 0.000 0.218 52 A C 1.993 179.580 177.584 0.006 0.000 1.175 52 A CA 1.375 53.433 52.037 0.036 0.000 0.628 52 A CB -0.830 18.201 19.000 0.053 0.000 0.814 52 A HN 0.530 nan 8.150 nan 0.000 0.444 53 F N 1.980 121.884 119.950 -0.077 0.000 2.126 53 F HA -0.218 4.309 4.527 0.001 0.000 0.299 53 F C 2.654 178.321 175.800 -0.223 0.000 1.096 53 F CA 2.132 60.063 58.000 -0.115 0.000 1.255 53 F CB -0.168 38.785 39.000 -0.078 0.000 0.997 53 F HN 0.312 nan 8.300 nan 0.000 0.479 54 S N -1.133 114.414 115.700 -0.256 0.000 2.561 54 S HA -0.054 4.416 4.470 0.001 0.000 0.225 54 S C 1.147 175.552 174.600 -0.326 0.000 0.977 54 S CA 0.903 58.790 58.200 -0.522 0.000 0.926 54 S CB -0.470 62.041 63.200 -1.147 0.000 0.769 54 S HN 0.632 nan 8.310 nan 0.000 0.533 55 E N 1.046 121.109 120.200 -0.228 0.000 2.624 55 E HA 0.323 4.673 4.350 0.001 0.000 0.210 55 E C 0.341 176.850 176.600 -0.152 0.000 0.997 55 E CA -0.377 55.931 56.400 -0.152 0.000 0.999 55 E CB 0.477 30.126 29.700 -0.086 0.000 1.040 55 E HN 0.779 nan 8.360 nan 0.000 0.469 56 I N -1.292 119.147 120.570 -0.218 0.000 3.060 56 I HA 0.135 4.305 4.170 0.001 0.000 0.285 56 I C 0.423 176.439 176.117 -0.167 0.000 1.190 56 I CA -0.464 60.714 61.300 -0.203 0.000 1.363 56 I CB 0.713 38.538 38.000 -0.293 0.000 1.396 56 I HN -0.213 nan 8.210 nan 0.000 0.607 57 E N 3.277 123.396 120.200 -0.135 0.000 2.343 57 E HA 0.205 4.555 4.350 0.001 0.000 0.269 57 E C -0.645 175.872 176.600 -0.139 0.000 1.047 57 E CA -0.545 55.785 56.400 -0.117 0.000 0.874 57 E CB 0.547 30.194 29.700 -0.089 0.000 1.033 57 E HN 0.554 nan 8.360 nan 0.000 0.409 58 N N 2.034 120.656 118.700 -0.130 0.000 2.395 58 N HA -0.043 4.698 4.740 0.001 0.000 0.246 58 N C 0.679 176.105 175.510 -0.141 0.000 1.246 58 N CA 0.464 53.427 53.050 -0.146 0.000 0.879 58 N CB 0.974 39.386 38.487 -0.125 0.000 1.098 58 N HN 0.516 nan 8.380 nan 0.000 0.444 59 E N 0.095 120.182 120.200 -0.188 0.000 3.100 59 E HA 0.041 4.391 4.350 0.001 0.000 0.191 59 E C -0.336 176.204 176.600 -0.100 0.000 1.097 59 E CA 0.152 56.463 56.400 -0.148 0.000 1.339 59 E CB 0.355 29.962 29.700 -0.154 0.000 1.330 59 E HN 0.828 nan 8.360 nan 0.000 0.511 60 H N -1.171 117.812 119.070 -0.144 0.000 2.959 60 H HA 0.384 4.940 4.556 0.000 0.000 0.296 60 H C 0.358 175.557 175.328 -0.216 0.000 1.421 60 H CA -0.826 55.117 56.048 -0.175 0.000 1.206 60 H CB 1.038 30.689 29.762 -0.184 0.000 1.891 60 H HN -0.139 nan 8.280 nan 0.000 0.573 61 K N -0.492 119.817 120.400 -0.152 0.000 2.160 61 K HA -0.108 4.212 4.320 0.001 0.000 0.206 61 K C -0.072 176.209 176.600 -0.531 0.000 1.047 61 K CA 1.884 57.864 56.287 -0.512 0.000 0.930 61 K CB 0.036 31.942 32.500 -0.989 0.000 0.720 61 K HN 0.674 nan 8.250 nan 0.000 0.450 62 W N 0.287 121.658 121.300 0.117 0.000 3.005 62 W HA 0.255 4.917 4.660 0.002 0.000 0.374 62 W C -0.223 176.251 176.519 -0.075 0.000 1.076 62 W CA -0.461 56.939 57.345 0.091 0.000 1.794 62 W CB 0.232 29.863 29.460 0.285 0.000 1.113 62 W HN -0.036 nan 8.180 nan 0.000 0.584 63 L N 2.798 123.822 121.223 -0.333 0.000 2.470 63 L HA 0.349 4.689 4.340 0.001 0.000 0.253 63 L C -0.570 176.112 176.870 -0.314 0.000 1.163 63 L CA 0.097 54.708 54.840 -0.382 0.000 0.932 63 L CB -0.044 41.573 42.059 -0.737 0.000 1.213 63 L HN -0.221 nan 8.230 nan 0.000 0.485 64 N N 1.289 119.871 118.700 -0.196 0.000 2.402 64 N HA 0.251 4.991 4.740 0.001 0.000 0.294 64 N C -0.776 174.621 175.510 -0.188 0.000 1.203 64 N CA -0.732 52.211 53.050 -0.179 0.000 0.838 64 N CB 1.661 40.065 38.487 -0.138 0.000 1.306 64 N HN 0.395 nan 8.380 nan 0.000 0.510 65 N N 1.685 120.277 118.700 -0.180 0.000 2.440 65 N HA -0.034 4.707 4.740 0.001 0.000 0.265 65 N C 1.085 176.508 175.510 -0.145 0.000 1.239 65 N CA 0.042 52.974 53.050 -0.197 0.000 0.909 65 N CB 0.623 39.013 38.487 -0.162 0.000 1.066 65 N HN 0.615 nan 8.380 nan 0.000 0.474 66 I N 4.677 125.152 120.570 -0.157 0.000 2.286 66 I HA -0.275 3.895 4.170 0.001 0.000 0.248 66 I C 1.742 177.852 176.117 -0.011 0.000 1.115 66 I CA 1.319 62.591 61.300 -0.047 0.000 1.392 66 I CB 0.130 38.154 38.000 0.041 0.000 1.065 66 I HN 0.589 nan 8.210 nan 0.000 0.418 67 K N 0.490 120.867 120.400 -0.039 0.000 2.152 67 K HA -0.231 4.089 4.320 0.001 0.000 0.206 67 K C 1.797 178.396 176.600 -0.002 0.000 1.048 67 K CA 1.702 57.990 56.287 0.002 0.000 0.933 67 K CB -0.229 32.263 32.500 -0.014 0.000 0.721 67 K HN 0.491 nan 8.250 nan 0.000 0.447 68 E N 0.283 120.465 120.200 -0.031 0.000 2.347 68 E HA -0.073 4.277 4.350 0.001 0.000 0.196 68 E C 1.714 178.303 176.600 -0.018 0.000 1.008 68 E CA 0.442 56.824 56.400 -0.031 0.000 0.852 68 E CB 0.075 29.743 29.700 -0.052 0.000 0.783 68 E HN 0.343 nan 8.360 nan 0.000 0.505 69 A N 0.706 123.522 122.820 -0.007 0.000 2.167 69 A HA -0.055 4.265 4.320 0.001 0.000 0.214 69 A C 2.149 179.745 177.584 0.021 0.000 1.151 69 A CA 1.072 53.114 52.037 0.007 0.000 0.735 69 A CB -0.028 18.983 19.000 0.019 0.000 0.802 69 A HN 0.233 nan 8.150 nan 0.000 0.467 70 V N -4.218 115.712 119.914 0.027 0.000 3.539 70 V HA 0.340 4.461 4.120 0.001 0.000 0.262 70 V C 0.423 176.528 176.094 0.018 0.000 1.381 70 V CA -0.620 61.698 62.300 0.030 0.000 1.060 70 V CB -0.464 31.393 31.823 0.056 0.000 0.842 70 V HN 0.145 nan 8.190 nan 0.000 0.445 71 I N 3.366 123.944 120.570 0.014 0.000 2.741 71 I HA 0.403 4.574 4.170 0.001 0.000 0.288 71 I C 1.664 177.780 176.117 -0.002 0.000 1.192 71 I CA 1.845 63.150 61.300 0.007 0.000 1.426 71 I CB -0.405 37.595 38.000 0.000 0.000 1.367 71 I HN 0.634 nan 8.210 nan 0.000 0.563 72 G N 6.021 114.819 108.800 -0.003 0.000 2.176 72 G HA2 -0.219 3.741 3.960 0.001 0.000 0.253 72 G HA3 -0.219 3.741 3.960 0.001 0.000 0.253 72 G C 0.481 175.373 174.900 -0.013 0.000 0.979 72 G CA -0.312 44.782 45.100 -0.009 0.000 0.641 72 G HN 0.524 nan 8.290 nan 0.000 0.530 73 R N 0.277 120.769 120.500 -0.013 0.000 2.758 73 R HA 0.506 4.847 4.340 0.001 0.000 0.265 73 R C -0.901 175.375 176.300 -0.040 0.000 1.016 73 R CA -0.931 55.154 56.100 -0.025 0.000 1.040 73 R CB 0.669 30.956 30.300 -0.022 0.000 1.152 73 R HN 0.195 nan 8.270 nan 0.000 0.503 74 D N 2.618 122.982 120.400 -0.061 0.000 2.325 74 D HA 0.105 4.745 4.640 0.001 0.000 0.251 74 D C -1.421 174.790 176.300 -0.148 0.000 1.196 74 D CA -2.040 51.906 54.000 -0.090 0.000 0.866 74 D CB 1.201 41.946 40.800 -0.093 0.000 1.101 74 D HN 0.113 nan 8.370 nan 0.000 0.476 75 P HA -0.108 nan 4.420 nan 0.000 0.225 75 P C 1.818 178.808 177.300 -0.517 0.000 1.148 75 P CA 0.236 63.209 63.100 -0.212 0.000 0.779 75 P CB 0.424 32.067 31.700 -0.096 0.000 0.780 76 L N -0.019 120.916 121.223 -0.480 0.000 2.265 76 L HA -0.076 4.264 4.340 0.001 0.000 0.215 76 L C 0.883 177.138 176.870 -1.025 0.000 1.117 76 L CA 1.309 55.727 54.840 -0.704 0.000 0.782 76 L CB -0.377 41.499 42.059 -0.305 0.000 0.914 76 L HN 0.016 nan 8.230 nan 0.000 0.441 77 E N -0.018 119.790 120.200 -0.654 0.000 1.892 77 E HA -0.002 4.348 4.350 0.001 0.000 0.271 77 E C 0.566 176.961 176.600 -0.342 0.000 1.146 77 E CA -0.353 55.813 56.400 -0.390 0.000 1.096 77 E CB 0.199 29.790 29.700 -0.181 0.000 1.155 77 E HN 0.266 nan 8.360 nan 0.000 0.458 78 F N 0.650 120.577 119.950 -0.038 0.000 2.102 78 F HA -0.133 4.395 4.527 0.000 0.000 0.298 78 F C 2.372 178.241 175.800 0.114 0.000 1.105 78 F CA 0.933 58.922 58.000 -0.018 0.000 1.239 78 F CB -0.315 38.631 39.000 -0.090 0.000 0.991 78 F HN 0.209 nan 8.300 nan 0.000 0.474 79 R N 0.344 121.002 120.500 0.265 0.000 2.082 79 R HA -0.150 4.190 4.340 0.001 0.000 0.234 79 R C 2.495 178.923 176.300 0.213 0.000 1.136 79 R CA 1.423 57.661 56.100 0.229 0.000 0.935 79 R CB -1.031 29.364 30.300 0.160 0.000 0.842 79 R HN 0.309 nan 8.270 nan 0.000 0.430 80 A N 1.405 124.301 122.820 0.128 0.000 1.883 80 A HA -0.238 4.083 4.320 0.001 0.000 0.217 80 A C 1.769 179.420 177.584 0.112 0.000 1.186 80 A CA 2.003 54.100 52.037 0.100 0.000 0.624 80 A CB -0.797 18.230 19.000 0.044 0.000 0.822 80 A HN 0.463 nan 8.150 nan 0.000 0.444 81 N N -2.148 116.613 118.700 0.101 0.000 2.142 81 N HA -0.149 4.592 4.740 0.001 0.000 0.186 81 N C 1.757 177.363 175.510 0.160 0.000 1.023 81 N CA 1.353 54.465 53.050 0.102 0.000 0.852 81 N CB -0.349 38.179 38.487 0.068 0.000 0.998 81 N HN 0.596 nan 8.380 nan 0.000 0.424 82 Y N 2.329 122.719 120.300 0.151 0.000 2.081 82 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 82 Y C 1.908 177.923 175.900 0.192 0.000 1.163 82 Y CA 1.655 59.865 58.100 0.182 0.000 1.135 82 Y CB -0.250 38.317 38.460 0.178 0.000 0.970 82 Y HN 0.066 nan 8.280 nan 0.000 0.498 83 N N 0.060 118.924 118.700 0.273 0.000 2.244 83 N HA -0.142 4.598 4.740 0.001 0.000 0.183 83 N C 1.989 177.601 175.510 0.171 0.000 1.016 83 N CA 1.271 54.468 53.050 0.244 0.000 0.866 83 N CB -0.434 38.197 38.487 0.241 0.000 0.980 83 N HN 0.403 nan 8.380 nan 0.000 0.430 84 R N 0.299 120.871 120.500 0.120 0.000 2.062 84 R HA 0.094 4.434 4.340 0.001 0.000 0.229 84 R C 2.206 178.546 176.300 0.067 0.000 1.128 84 R CA 0.849 57.002 56.100 0.089 0.000 0.960 84 R CB -0.045 30.291 30.300 0.061 0.000 0.855 84 R HN 0.159 nan 8.270 nan 0.000 0.432 85 M N -0.760 118.862 119.600 0.038 0.000 2.073 85 M HA -0.274 4.206 4.480 0.001 0.000 0.258 85 M C 2.114 178.435 176.300 0.034 0.000 1.070 85 M CA 1.888 57.202 55.300 0.022 0.000 1.103 85 M CB -0.563 32.038 32.600 0.001 0.000 1.321 85 M HN 0.229 nan 8.290 nan 0.000 0.405 86 Y N 1.362 121.572 120.300 -0.150 0.000 2.114 86 Y HA -0.290 4.261 4.550 0.000 0.000 0.284 86 Y C 2.043 177.987 175.900 0.072 0.000 1.143 86 Y CA 1.971 60.026 58.100 -0.076 0.000 1.135 86 Y CB -0.301 38.080 38.460 -0.132 0.000 0.980 86 Y HN 0.255 nan 8.280 nan 0.000 0.499 87 D N -0.762 119.789 120.400 0.252 0.000 2.104 87 D HA -0.178 4.462 4.640 0.001 0.000 0.194 87 D C 2.200 178.611 176.300 0.184 0.000 0.994 87 D CA 2.358 56.503 54.000 0.242 0.000 0.830 87 D CB -0.847 40.104 40.800 0.252 0.000 0.959 87 D HN 0.532 nan 8.370 nan 0.000 0.452 88 T N -2.140 112.469 114.554 0.093 0.000 3.118 88 T HA -0.033 4.317 4.350 0.001 0.000 0.260 88 T C 1.485 176.204 174.700 0.033 0.000 1.139 88 T CA 1.334 63.452 62.100 0.030 0.000 1.085 88 T CB -0.254 68.602 68.868 -0.019 0.000 0.934 88 T HN 0.166 nan 8.240 nan 0.000 0.518 89 T N -2.508 112.075 114.554 0.048 0.000 3.091 89 T HA 0.385 4.736 4.350 0.001 0.000 0.277 89 T C 1.396 176.131 174.700 0.059 0.000 0.996 89 T CA -0.598 61.530 62.100 0.045 0.000 0.897 89 T CB 0.030 68.932 68.868 0.056 0.000 1.109 89 T HN 0.187 nan 8.240 nan 0.000 0.534 90 K N 0.499 120.936 120.400 0.061 0.000 2.127 90 K HA -0.135 4.185 4.320 0.001 0.000 0.208 90 K C 1.669 178.304 176.600 0.059 0.000 1.047 90 K CA 1.655 57.916 56.287 -0.043 0.000 0.927 90 K CB -0.186 32.333 32.500 0.032 0.000 0.716 90 K HN 0.551 nan 8.250 nan 0.000 0.450 91 W N 1.706 123.041 121.300 0.057 0.000 2.425 91 W HA -0.133 4.528 4.660 0.002 0.000 0.277 91 W C 1.388 177.928 176.519 0.035 0.000 1.231 91 W CA 1.337 58.727 57.345 0.074 0.000 1.248 91 W CB 0.179 29.773 29.460 0.224 0.000 1.117 91 W HN 0.061 nan 8.180 nan 0.000 0.568 92 I N -3.192 117.482 120.570 0.173 0.000 4.227 92 I HA 0.392 4.563 4.170 0.001 0.000 0.334 92 I C 1.277 177.462 176.117 0.112 0.000 1.341 92 I CA 0.382 61.763 61.300 0.135 0.000 1.123 92 I CB -0.416 37.710 38.000 0.210 0.000 1.097 92 I HN -0.203 nan 8.210 nan 0.000 0.399 93 G N 0.718 109.543 108.800 0.041 0.000 3.374 93 G HA2 0.377 4.337 3.960 0.001 0.000 0.200 93 G HA3 0.377 4.337 3.960 0.001 0.000 0.200 93 G C 0.675 175.504 174.900 -0.118 0.000 1.801 93 G CA 0.209 45.290 45.100 -0.032 0.000 0.842 93 G HN 0.199 nan 8.290 nan 0.000 0.688 94 M N -1.887 117.574 119.600 -0.231 0.000 2.738 94 M HA -0.214 4.267 4.480 0.001 0.000 0.123 94 M C 0.271 176.650 176.300 0.132 0.000 0.727 94 M CA 1.899 57.127 55.300 -0.120 0.000 0.466 94 M CB -0.565 31.959 32.600 -0.126 0.000 1.757 94 M HN 0.356 nan 8.290 nan 0.000 0.247 95 R N 0.045 120.563 120.500 0.030 0.000 2.795 95 R HA 0.655 4.996 4.340 0.001 0.000 0.275 95 R C 0.363 176.626 176.300 -0.061 0.000 0.981 95 R CA 0.329 56.461 56.100 0.053 0.000 0.917 95 R CB 1.288 31.620 30.300 0.054 0.000 1.202 95 R HN 0.719 nan 8.270 nan 0.000 0.469 96 G N 0.975 109.732 108.800 -0.072 0.000 2.498 96 G HA2 -0.336 3.625 3.960 0.001 0.000 0.251 96 G HA3 -0.336 3.625 3.960 0.001 0.000 0.251 96 G C 0.648 175.075 174.900 -0.788 0.000 1.170 96 G CA 0.195 45.133 45.100 -0.269 0.000 0.944 96 G HN 0.544 nan 8.290 nan 0.000 0.567 97 L N 1.341 121.967 121.223 -0.995 0.000 2.083 97 L HA 0.183 4.523 4.340 0.001 0.000 0.209 97 L C 2.948 179.196 176.870 -1.037 0.000 1.083 97 L CA 2.982 56.935 54.840 -1.479 0.000 0.752 97 L CB -0.791 40.811 42.059 -0.762 0.000 0.899 97 L HN 0.992 nan 8.230 nan 0.000 0.433 98 G N -0.251 108.123 108.800 -0.710 0.000 2.432 98 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 98 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 98 G C 1.474 176.204 174.900 -0.283 0.000 1.135 98 G CA 0.920 45.653 45.100 -0.613 0.000 0.767 98 G HN 0.367 nan 8.290 nan 0.000 0.550 99 L N -0.043 121.070 121.223 -0.183 0.000 2.217 99 L HA 0.113 4.453 4.340 0.001 0.000 0.211 99 L C 2.438 179.447 176.870 0.233 0.000 1.107 99 L CA 0.533 55.420 54.840 0.079 0.000 0.783 99 L CB -0.334 41.835 42.059 0.182 0.000 0.919 99 L HN 0.087 nan 8.230 nan 0.000 0.442 100 F N -0.139 119.799 119.950 -0.019 0.000 2.126 100 F HA -0.197 4.329 4.527 -0.000 0.000 0.299 100 F C 2.542 178.385 175.800 0.071 0.000 1.096 100 F CA 0.734 58.740 58.000 0.011 0.000 1.255 100 F CB -1.692 37.293 39.000 -0.024 0.000 0.997 100 F HN 0.096 nan 8.300 nan 0.000 0.479 101 A N 0.385 123.338 122.820 0.221 0.000 1.930 101 A HA -0.093 4.227 4.320 0.001 0.000 0.217 101 A C 2.345 180.165 177.584 0.394 0.000 1.175 101 A CA 1.324 53.589 52.037 0.380 0.000 0.627 101 A CB -1.058 18.091 19.000 0.248 0.000 0.815 101 A HN 0.349 nan 8.150 nan 0.000 0.443 102 I N -0.071 120.663 120.570 0.273 0.000 2.252 102 I HA -0.218 3.952 4.170 0.001 0.000 0.245 102 I C 2.619 178.905 176.117 0.281 0.000 1.102 102 I CA 1.337 62.790 61.300 0.254 0.000 1.385 102 I CB -0.286 37.819 38.000 0.174 0.000 1.064 102 I HN 0.227 nan 8.210 nan 0.000 0.414 103 S N 0.863 116.728 115.700 0.274 0.000 2.370 103 S HA -0.159 4.311 4.470 0.001 0.000 0.226 103 S C 2.118 176.833 174.600 0.192 0.000 1.033 103 S CA 1.534 59.877 58.200 0.238 0.000 1.011 103 S CB -0.814 62.505 63.200 0.198 0.000 0.852 103 S HN 0.650 nan 8.310 nan 0.000 0.457 104 G N 1.281 110.176 108.800 0.158 0.000 2.403 104 G HA2 -0.059 3.902 3.960 0.001 0.000 0.216 104 G HA3 -0.059 3.902 3.960 0.001 0.000 0.216 104 G C 1.346 176.292 174.900 0.078 0.000 1.154 104 G CA 0.456 45.590 45.100 0.057 0.000 0.784 104 G HN 0.483 nan 8.290 nan 0.000 0.538 105 I N 0.818 121.493 120.570 0.175 0.000 2.202 105 I HA -0.113 4.058 4.170 0.001 0.000 0.242 105 I C 2.403 178.661 176.117 0.234 0.000 1.091 105 I CA 1.532 62.959 61.300 0.212 0.000 1.368 105 I CB -0.212 37.959 38.000 0.284 0.000 1.058 105 I HN 0.157 nan 8.210 nan 0.000 0.410 106 D N 0.936 121.505 120.400 0.282 0.000 2.123 106 D HA -0.277 4.364 4.640 0.001 0.000 0.196 106 D C 2.324 178.869 176.300 0.409 0.000 0.992 106 D CA 1.442 55.666 54.000 0.372 0.000 0.833 106 D CB -0.032 41.031 40.800 0.438 0.000 0.954 106 D HN 0.193 nan 8.370 nan 0.000 0.455 107 M N -0.067 119.703 119.600 0.283 0.000 2.080 107 M HA -0.195 4.286 4.480 0.001 0.000 0.260 107 M C 2.063 178.497 176.300 0.223 0.000 1.068 107 M CA 1.972 57.404 55.300 0.219 0.000 1.109 107 M CB -0.121 32.545 32.600 0.109 0.000 1.342 107 M HN 0.157 nan 8.290 nan 0.000 0.405 108 A N 0.267 123.197 122.820 0.183 0.000 2.019 108 A HA -0.097 4.223 4.320 0.001 0.000 0.219 108 A C 1.959 179.657 177.584 0.190 0.000 1.164 108 A CA 1.214 53.350 52.037 0.164 0.000 0.644 108 A CB -0.835 18.244 19.000 0.132 0.000 0.805 108 A HN 0.612 nan 8.150 nan 0.000 0.449 109 L N -2.344 119.019 121.223 0.234 0.000 2.072 109 L HA -0.158 4.182 4.340 0.001 0.000 0.205 109 L C 2.473 179.502 176.870 0.265 0.000 1.079 109 L CA 1.201 56.169 54.840 0.212 0.000 0.752 109 L CB -0.684 41.501 42.059 0.209 0.000 0.906 109 L HN 0.440 nan 8.230 nan 0.000 0.436 110 Y N 0.149 120.619 120.300 0.284 0.000 2.207 110 Y HA -0.317 4.233 4.550 0.000 0.000 0.287 110 Y C 2.441 178.384 175.900 0.073 0.000 1.156 110 Y CA 1.755 59.940 58.100 0.143 0.000 1.182 110 Y CB -0.353 38.052 38.460 -0.092 0.000 0.979 110 Y HN 0.239 nan 8.280 nan 0.000 0.521 111 D N -0.206 120.308 120.400 0.190 0.000 2.117 111 D HA -0.157 4.483 4.640 0.001 0.000 0.198 111 D C 2.048 178.387 176.300 0.066 0.000 0.982 111 D CA 0.840 54.891 54.000 0.084 0.000 0.828 111 D CB -0.245 40.604 40.800 0.082 0.000 0.967 111 D HN 0.194 nan 8.370 nan 0.000 0.464 112 L N 0.556 121.834 121.223 0.091 0.000 2.005 112 L HA 0.089 4.430 4.340 0.001 0.000 0.207 112 L C 2.208 179.100 176.870 0.037 0.000 1.072 112 L CA 2.181 57.053 54.840 0.054 0.000 0.744 112 L CB -1.220 40.879 42.059 0.068 0.000 0.895 112 L HN 0.049 nan 8.230 nan 0.000 0.433 113 A N -0.307 122.550 122.820 0.063 0.000 1.892 113 A HA -0.157 4.163 4.320 0.001 0.000 0.218 113 A C 2.360 179.974 177.584 0.051 0.000 1.188 113 A CA 1.878 53.940 52.037 0.043 0.000 0.631 113 A CB -1.740 17.309 19.000 0.080 0.000 0.822 113 A HN 0.566 nan 8.150 nan 0.000 0.447 114 G N -0.551 108.292 108.800 0.071 0.000 2.440 114 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 114 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 114 G C 1.687 176.583 174.900 -0.006 0.000 1.154 114 G CA 1.285 46.398 45.100 0.023 0.000 0.767 114 G HN 0.588 nan 8.290 nan 0.000 0.552 115 K N -0.089 120.303 120.400 -0.014 0.000 2.155 115 K HA 0.012 4.332 4.320 0.001 0.000 0.203 115 K C 2.744 179.327 176.600 -0.029 0.000 1.052 115 K CA 0.886 57.152 56.287 -0.035 0.000 0.948 115 K CB -0.071 32.388 32.500 -0.068 0.000 0.728 115 K HN 0.365 nan 8.250 nan 0.000 0.448 116 Q N 0.262 120.050 119.800 -0.019 0.000 2.079 116 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 116 Q C 1.881 177.872 176.000 -0.015 0.000 0.974 116 Q CA 1.058 56.850 55.803 -0.018 0.000 0.840 116 Q CB 0.090 28.817 28.738 -0.019 0.000 0.898 116 Q HN 0.309 nan 8.270 nan 0.000 0.430 117 L N -0.910 120.308 121.223 -0.009 0.000 2.509 117 L HA 0.135 4.476 4.340 0.001 0.000 0.222 117 L C 0.939 177.803 176.870 -0.010 0.000 1.123 117 L CA 0.330 55.166 54.840 -0.007 0.000 0.856 117 L CB 0.012 42.071 42.059 0.001 0.000 0.985 117 L HN 0.393 nan 8.230 nan 0.000 0.456 118 G N 1.511 110.303 108.800 -0.013 0.000 2.272 118 G HA2 -0.216 3.744 3.960 0.001 0.000 0.280 118 G HA3 -0.216 3.744 3.960 0.001 0.000 0.280 118 G C -0.029 174.859 174.900 -0.020 0.000 1.067 118 G CA 0.366 45.457 45.100 -0.015 0.000 0.902 118 G HN 0.300 nan 8.290 nan 0.000 0.500 119 V N -3.340 116.556 119.914 -0.030 0.000 2.876 119 V HA 0.947 5.067 4.120 0.001 0.000 0.312 119 V C -2.272 173.765 176.094 -0.094 0.000 1.085 119 V CA -2.789 59.474 62.300 -0.061 0.000 0.945 119 V CB 2.518 34.304 31.823 -0.062 0.000 1.017 119 V HN 0.098 nan 8.190 nan 0.000 0.428 120 P HA 0.195 nan 4.420 nan 0.000 0.269 120 P C 0.750 177.899 177.300 -0.251 0.000 1.209 120 P CA 0.438 63.430 63.100 -0.180 0.000 0.776 120 P CB 1.384 32.914 31.700 -0.283 0.000 0.876 121 A N 3.663 126.344 122.820 -0.232 0.000 1.978 121 A HA -0.238 4.082 4.320 0.001 0.000 0.220 121 A C 1.988 179.606 177.584 0.058 0.000 1.170 121 A CA 1.838 53.803 52.037 -0.120 0.000 0.636 121 A CB -1.878 16.962 19.000 -0.267 0.000 0.810 121 A HN 0.715 nan 8.150 nan 0.000 0.448 122 Y N -0.440 120.068 120.300 0.347 0.000 2.315 122 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 122 Y C 1.819 177.792 175.900 0.122 0.000 1.154 122 Y CA 1.429 59.667 58.100 0.229 0.000 1.229 122 Y CB -0.625 37.950 38.460 0.192 0.000 0.980 122 Y HN 0.185 nan 8.280 nan 0.000 0.540 123 K N 0.613 120.880 120.400 -0.221 0.000 2.148 123 K HA -0.006 4.314 4.320 0.001 0.000 0.204 123 K C 1.813 178.441 176.600 0.046 0.000 1.050 123 K CA 1.413 57.659 56.287 -0.069 0.000 0.942 123 K CB -0.191 32.195 32.500 -0.190 0.000 0.724 123 K HN 0.403 nan 8.250 nan 0.000 0.446 124 L N 0.103 121.365 121.223 0.066 0.000 2.395 124 L HA 0.012 4.353 4.340 0.001 0.000 0.218 124 L C 1.811 178.771 176.870 0.150 0.000 1.130 124 L CA 0.516 55.444 54.840 0.147 0.000 0.826 124 L CB -0.048 42.129 42.059 0.197 0.000 0.941 124 L HN 0.187 nan 8.230 nan 0.000 0.451 125 M N -0.942 118.734 119.600 0.126 0.000 2.563 125 M HA 0.177 4.657 4.480 0.001 0.000 0.231 125 M C 1.308 177.661 176.300 0.088 0.000 1.136 125 M CA 0.697 56.051 55.300 0.090 0.000 1.026 125 M CB 0.436 33.063 32.600 0.045 0.000 1.597 125 M HN 0.363 nan 8.290 nan 0.000 0.495 126 G N -0.054 108.808 108.800 0.104 0.000 2.284 126 G HA2 -0.019 3.941 3.960 0.001 0.000 0.201 126 G HA3 -0.019 3.941 3.960 0.001 0.000 0.201 126 G C 0.375 175.327 174.900 0.086 0.000 0.998 126 G CA -0.437 44.714 45.100 0.084 0.000 0.651 126 G HN 0.914 nan 8.290 nan 0.000 0.489 127 G N -0.783 108.097 108.800 0.135 0.000 2.576 127 G HA2 0.525 4.485 3.960 0.001 0.000 0.686 127 G HA3 0.525 4.485 3.960 0.001 0.000 0.686 127 G C 0.029 175.011 174.900 0.138 0.000 1.242 127 G CA 0.812 46.016 45.100 0.174 0.000 0.819 127 G HN 2.093 nan 8.290 nan 0.000 0.655 128 A N 0.450 123.353 122.820 0.138 0.000 2.492 128 A HA 0.610 4.931 4.320 0.001 0.000 0.254 128 A C 0.976 178.521 177.584 -0.065 0.000 1.091 128 A CA 0.917 52.906 52.037 -0.080 0.000 0.768 128 A CB 0.417 19.269 19.000 -0.247 0.000 1.028 128 A HN 0.784 nan 8.150 nan 0.000 0.498 129 Q N 0.671 120.421 119.800 -0.084 0.000 2.140 129 Q HA 0.089 4.430 4.340 0.001 0.000 0.227 129 Q C -0.529 175.435 176.000 -0.060 0.000 0.798 129 Q CA 0.201 55.961 55.803 -0.071 0.000 0.987 129 Q CB 0.614 29.308 28.738 -0.073 0.000 1.161 129 Q HN 0.828 nan 8.270 nan 0.000 0.480 130 K N -0.791 119.558 120.400 -0.085 0.000 2.267 130 K HA 0.623 4.943 4.320 0.001 0.000 0.246 130 K C 0.375 176.917 176.600 -0.096 0.000 0.954 130 K CA -0.219 56.020 56.287 -0.080 0.000 0.824 130 K CB 1.643 34.093 32.500 -0.083 0.000 1.167 130 K HN -0.148 nan 8.250 nan 0.000 0.431 131 A N 1.597 124.371 122.820 -0.076 0.000 1.930 131 A HA -0.115 4.205 4.320 0.001 0.000 0.217 131 A C 0.488 178.021 177.584 -0.085 0.000 1.175 131 A CA 1.366 53.360 52.037 -0.072 0.000 0.627 131 A CB -0.056 18.912 19.000 -0.053 0.000 0.815 131 A HN 0.727 nan 8.150 nan 0.000 0.443 132 Q N -2.020 117.728 119.800 -0.086 0.000 2.456 132 Q HA 0.520 4.861 4.340 0.001 0.000 0.284 132 Q C -1.892 174.049 176.000 -0.097 0.000 1.061 132 Q CA -0.994 54.756 55.803 -0.088 0.000 0.799 132 Q CB 1.971 30.672 28.738 -0.061 0.000 1.445 132 Q HN 0.260 nan 8.270 nan 0.000 0.411 133 L N 1.117 122.277 121.223 -0.104 0.000 2.260 133 L HA 0.371 4.711 4.340 0.001 0.000 0.289 133 L C -0.901 175.922 176.870 -0.078 0.000 1.057 133 L CA 0.637 55.417 54.840 -0.100 0.000 0.811 133 L CB 1.110 43.097 42.059 -0.120 0.000 1.184 133 L HN 0.521 nan 8.230 nan 0.000 0.429 134 T N 7.560 122.082 114.554 -0.054 0.000 2.947 134 T HA 0.486 4.836 4.350 0.001 0.000 0.337 134 T C -2.537 172.179 174.700 0.027 0.000 1.139 134 T CA -0.947 61.155 62.100 0.002 0.000 0.992 134 T CB 0.922 69.807 68.868 0.029 0.000 1.043 134 T HN 0.436 nan 8.240 nan 0.000 0.498 135 P HA 0.377 nan 4.420 nan 0.000 0.283 135 P C -1.110 175.917 177.300 -0.455 0.000 1.278 135 P CA -0.878 62.020 63.100 -0.335 0.000 0.834 135 P CB 0.575 31.890 31.700 -0.643 0.000 1.150 136 Y N -0.817 119.200 120.300 -0.472 0.000 2.310 136 Y HA 0.660 5.210 4.550 0.000 0.000 0.326 136 Y C -1.158 174.397 175.900 -0.574 0.000 1.151 136 Y CA -1.314 56.419 58.100 -0.613 0.000 1.195 136 Y CB 0.228 38.290 38.460 -0.662 0.000 1.210 136 Y HN 0.042 nan 8.280 nan 0.000 0.483 137 F N 2.155 122.151 119.950 0.077 0.000 2.404 137 F HA 0.383 4.911 4.527 0.001 0.000 0.354 137 F C 0.303 176.153 175.800 0.084 0.000 1.122 137 F CA -0.789 57.238 58.000 0.044 0.000 1.080 137 F CB 1.580 40.504 39.000 -0.128 0.000 1.131 137 F HN 0.539 nan 8.300 nan 0.000 0.471 138 T N 5.565 120.320 114.554 0.335 0.000 2.814 138 T HA 0.409 4.759 4.350 0.001 0.000 0.297 138 T C -0.032 174.872 174.700 0.340 0.000 0.956 138 T CA -0.209 62.107 62.100 0.360 0.000 1.123 138 T CB 0.047 69.186 68.868 0.451 0.000 0.902 138 T HN 0.305 nan 8.240 nan 0.000 0.528 139 L N 4.406 125.800 121.223 0.285 0.000 2.298 139 L HA 0.482 4.823 4.340 0.001 0.000 0.284 139 L C -0.875 176.281 176.870 0.477 0.000 1.013 139 L CA -1.004 54.045 54.840 0.348 0.000 0.824 139 L CB 0.764 42.988 42.059 0.274 0.000 1.221 139 L HN 0.641 nan 8.230 nan 0.000 0.418 140 Y N 5.851 126.333 120.300 0.304 0.000 2.326 140 Y HA 0.500 5.050 4.550 0.000 0.000 0.331 140 Y C -2.326 173.686 175.900 0.187 0.000 0.962 140 Y CA -2.014 56.187 58.100 0.168 0.000 1.167 140 Y CB 2.036 40.497 38.460 0.002 0.000 1.148 140 Y HN 0.366 nan 8.280 nan 0.000 0.463 141 P HA 0.134 nan 4.420 nan 0.000 0.284 141 P C -0.734 176.609 177.300 0.072 0.000 1.253 141 P CA -0.361 62.606 63.100 -0.222 0.000 0.800 141 P CB 1.729 33.048 31.700 -0.634 0.000 0.961 142 S N 1.512 117.305 115.700 0.154 0.000 2.400 142 S HA 0.429 4.900 4.470 0.001 0.000 0.295 142 S C 0.086 174.722 174.600 0.059 0.000 1.113 142 S CA -0.392 57.903 58.200 0.158 0.000 1.064 142 S CB -1.051 62.191 63.200 0.070 0.000 0.990 142 S HN 0.339 nan 8.310 nan 0.000 0.502 143 V N 1.983 121.935 119.914 0.063 0.000 3.160 143 V HA 0.966 5.086 4.120 0.001 0.000 0.310 143 V C -0.019 176.099 176.094 0.041 0.000 1.181 143 V CA -1.455 60.859 62.300 0.022 0.000 1.047 143 V CB 1.124 32.932 31.823 -0.023 0.000 1.068 143 V HN 0.744 nan 8.190 nan 0.000 0.441 144 A N 1.075 123.910 122.820 0.024 0.000 2.425 144 A HA 0.780 5.100 4.320 0.001 0.000 0.249 144 A C 0.835 178.435 177.584 0.027 0.000 1.084 144 A CA 0.164 52.217 52.037 0.028 0.000 0.781 144 A CB 0.077 19.087 19.000 0.017 0.000 1.019 144 A HN 2.408 nan 8.150 nan 0.000 0.490 145 A N 1.700 124.541 122.820 0.035 0.000 2.584 145 A HA 0.407 4.727 4.320 0.001 0.000 0.239 145 A C 1.276 178.868 177.584 0.012 0.000 1.043 145 A CA 1.560 53.614 52.037 0.028 0.000 0.756 145 A CB -1.277 17.741 19.000 0.031 0.000 0.963 145 A HN 2.594 nan 8.150 nan 0.000 0.511 146 D N -0.703 119.698 120.400 0.001 0.000 3.068 146 D HA 0.210 4.850 4.640 0.001 0.000 0.218 146 D C 0.532 176.825 176.300 -0.011 0.000 1.145 146 D CA 1.363 55.358 54.000 -0.008 0.000 0.896 146 D CB -2.094 38.704 40.800 -0.004 0.000 1.105 146 D HN 2.409 nan 8.370 nan 0.000 0.423 147 A N 0.396 123.208 122.820 -0.012 0.000 2.477 147 A HA 0.612 4.933 4.320 0.001 0.000 0.246 147 A C 1.355 178.919 177.584 -0.033 0.000 1.078 147 A CA 0.921 52.948 52.037 -0.017 0.000 0.770 147 A CB 0.216 19.205 19.000 -0.018 0.000 1.011 147 A HN 1.584 nan 8.150 nan 0.000 0.494 148 T N 0.769 115.308 114.554 -0.026 0.000 2.816 148 T HA 0.408 4.759 4.350 0.001 0.000 0.282 148 T C 1.302 175.973 174.700 -0.047 0.000 0.993 148 T CA -0.548 61.530 62.100 -0.036 0.000 0.994 148 T CB 0.414 69.273 68.868 -0.016 0.000 1.025 148 T HN 0.399 nan 8.240 nan 0.000 0.529 149 L N 0.549 121.727 121.223 -0.075 0.000 2.083 149 L HA -0.095 4.246 4.340 0.001 0.000 0.209 149 L C 3.135 180.042 176.870 0.061 0.000 1.083 149 L CA 1.413 56.191 54.840 -0.105 0.000 0.752 149 L CB -0.737 41.231 42.059 -0.152 0.000 0.899 149 L HN 0.865 nan 8.230 nan 0.000 0.433 150 S N -0.265 115.468 115.700 0.055 0.000 2.368 150 S HA -0.198 4.272 4.470 0.001 0.000 0.225 150 S C 1.824 176.468 174.600 0.073 0.000 1.030 150 S CA 1.425 59.671 58.200 0.077 0.000 0.999 150 S CB -0.060 63.170 63.200 0.050 0.000 0.844 150 S HN 0.441 nan 8.310 nan 0.000 0.459 151 E N 0.244 120.471 120.200 0.045 0.000 2.150 151 E HA -0.048 4.302 4.350 0.001 0.000 0.193 151 E C 1.929 178.557 176.600 0.047 0.000 0.985 151 E CA 1.176 57.597 56.400 0.036 0.000 0.814 151 E CB -0.158 29.551 29.700 0.015 0.000 0.752 151 E HN 0.560 nan 8.360 nan 0.000 0.466 152 I N 0.374 120.982 120.570 0.063 0.000 2.315 152 I HA -0.219 3.951 4.170 0.001 0.000 0.248 152 I C 2.201 178.451 176.117 0.222 0.000 1.117 152 I CA 0.571 61.924 61.300 0.088 0.000 1.404 152 I CB -0.047 37.998 38.000 0.075 0.000 1.071 152 I HN -0.011 nan 8.210 nan 0.000 0.419 153 V N 0.544 120.622 119.914 0.274 0.000 2.358 153 V HA -0.225 3.896 4.120 0.001 0.000 0.246 153 V C 2.514 178.712 176.094 0.174 0.000 1.047 153 V CA 1.642 64.101 62.300 0.265 0.000 1.035 153 V CB -0.576 31.362 31.823 0.193 0.000 0.658 153 V HN 0.380 nan 8.190 nan 0.000 0.452 154 E N 0.559 120.827 120.200 0.113 0.000 2.070 154 E HA -0.242 4.109 4.350 0.001 0.000 0.197 154 E C 2.374 179.015 176.600 0.068 0.000 1.004 154 E CA 1.731 58.177 56.400 0.076 0.000 0.805 154 E CB -0.636 29.095 29.700 0.052 0.000 0.744 154 E HN 0.572 nan 8.360 nan 0.000 0.451 155 A N 0.294 123.139 122.820 0.041 0.000 1.972 155 A HA -0.189 4.131 4.320 0.001 0.000 0.219 155 A C 2.023 179.599 177.584 -0.013 0.000 1.169 155 A CA 1.160 53.191 52.037 -0.010 0.000 0.635 155 A CB -0.776 18.181 19.000 -0.072 0.000 0.810 155 A HN 0.226 nan 8.150 nan 0.000 0.446 156 Y N 0.395 120.722 120.300 0.045 0.000 2.333 156 Y HA -0.161 4.389 4.550 0.001 0.000 0.290 156 Y C 2.309 178.222 175.900 0.023 0.000 1.144 156 Y CA 1.609 59.727 58.100 0.030 0.000 1.228 156 Y CB -0.204 38.258 38.460 0.002 0.000 0.985 156 Y HN 0.321 nan 8.280 nan 0.000 0.542 157 K N -0.357 120.143 120.400 0.167 0.000 2.032 157 K HA -0.165 4.155 4.320 0.001 0.000 0.209 157 K C -0.547 176.109 176.600 0.093 0.000 1.048 157 K CA 1.793 58.143 56.287 0.104 0.000 0.927 157 K CB -1.281 31.262 32.500 0.071 0.000 0.712 157 K HN 0.283 nan 8.250 nan 0.000 0.441 158 P HA -0.120 nan 4.420 nan 0.000 0.219 158 P C 1.377 178.757 177.300 0.133 0.000 1.150 158 P CA 1.184 64.339 63.100 0.090 0.000 0.814 158 P CB 0.006 31.750 31.700 0.073 0.000 0.787 159 L N -0.717 120.608 121.223 0.169 0.000 1.994 159 L HA -0.153 4.187 4.340 0.001 0.000 0.208 159 L C 2.783 179.752 176.870 0.165 0.000 1.071 159 L CA 1.490 56.473 54.840 0.238 0.000 0.745 159 L CB -1.019 41.193 42.059 0.255 0.000 0.892 159 L HN -0.158 nan 8.230 nan 0.000 0.431 160 I N 0.035 120.675 120.570 0.117 0.000 2.208 160 I HA -0.305 3.866 4.170 0.001 0.000 0.245 160 I C 2.783 178.920 176.117 0.034 0.000 1.097 160 I CA 1.269 62.585 61.300 0.027 0.000 1.363 160 I CB -0.425 37.575 38.000 -0.001 0.000 1.051 160 I HN 0.225 nan 8.210 nan 0.000 0.413 161 A N 0.376 123.232 122.820 0.061 0.000 1.930 161 A HA -0.243 4.077 4.320 0.001 0.000 0.217 161 A C 2.379 180.005 177.584 0.070 0.000 1.175 161 A CA 1.721 53.788 52.037 0.050 0.000 0.627 161 A CB -0.474 18.553 19.000 0.045 0.000 0.815 161 A HN 0.355 nan 8.150 nan 0.000 0.443 162 K N -0.245 120.230 120.400 0.125 0.000 2.097 162 K HA -0.053 4.267 4.320 0.001 0.000 0.205 162 K C 2.088 178.815 176.600 0.211 0.000 1.050 162 K CA 1.097 57.477 56.287 0.156 0.000 0.938 162 K CB -0.294 32.324 32.500 0.196 0.000 0.718 162 K HN 0.365 nan 8.250 nan 0.000 0.442 163 A N 1.508 124.467 122.820 0.232 0.000 1.933 163 A HA -0.165 4.156 4.320 0.001 0.000 0.218 163 A C 1.830 179.430 177.584 0.027 0.000 1.175 163 A CA 1.562 53.657 52.037 0.097 0.000 0.628 163 A CB -0.289 18.614 19.000 -0.162 0.000 0.814 163 A HN 0.306 nan 8.150 nan 0.000 0.444 164 K N -0.561 119.848 120.400 0.016 0.000 2.097 164 K HA -0.104 4.216 4.320 0.001 0.000 0.205 164 K C 1.997 178.601 176.600 0.006 0.000 1.050 164 K CA 1.107 57.396 56.287 0.004 0.000 0.938 164 K CB -0.092 32.408 32.500 0.001 0.000 0.718 164 K HN 0.429 nan 8.250 nan 0.000 0.442 165 E N 0.857 121.064 120.200 0.013 0.000 2.153 165 E HA -0.140 4.211 4.350 0.001 0.000 0.194 165 E C 1.550 178.136 176.600 -0.022 0.000 0.988 165 E CA 0.873 57.272 56.400 -0.002 0.000 0.811 165 E CB 0.290 29.990 29.700 0.001 0.000 0.746 165 E HN 0.125 nan 8.360 nan 0.000 0.466 166 R N -0.787 119.694 120.500 -0.032 0.000 2.310 166 R HA 0.076 4.416 4.340 0.001 0.000 0.202 166 R C 1.225 177.497 176.300 -0.047 0.000 0.933 166 R CA 0.649 56.704 56.100 -0.075 0.000 1.054 166 R CB -0.056 30.148 30.300 -0.160 0.000 0.985 166 R HN 0.249 nan 8.270 nan 0.000 0.489 167 G N 0.916 109.708 108.800 -0.015 0.000 2.147 167 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 167 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 167 G C 0.347 175.269 174.900 0.037 0.000 1.005 167 G CA 0.236 45.340 45.100 0.007 0.000 0.713 167 G HN 0.573 nan 8.290 nan 0.000 0.515 168 A N -0.338 122.508 122.820 0.043 0.000 2.565 168 A HA 0.510 4.830 4.320 0.001 0.000 0.237 168 A C 1.470 179.107 177.584 0.088 0.000 1.053 168 A CA 1.010 53.126 52.037 0.132 0.000 0.755 168 A CB 0.378 19.463 19.000 0.141 0.000 0.980 168 A HN 0.256 nan 8.150 nan 0.000 0.506 169 K N 0.480 120.948 120.400 0.113 0.000 2.418 169 K HA 0.317 4.637 4.320 0.001 0.000 0.195 169 K C 0.301 176.846 176.600 -0.091 0.000 1.035 169 K CA 1.176 57.506 56.287 0.072 0.000 1.003 169 K CB -0.162 32.467 32.500 0.215 0.000 0.793 169 K HN 0.987 nan 8.250 nan 0.000 0.494 170 A N 0.421 123.130 122.820 -0.185 0.000 2.573 170 A HA 0.466 4.787 4.320 0.001 0.000 0.299 170 A C -1.074 176.348 177.584 -0.271 0.000 1.060 170 A CA -0.798 50.979 52.037 -0.433 0.000 0.736 170 A CB 0.977 19.315 19.000 -1.103 0.000 1.280 170 A HN -0.052 nan 8.150 nan 0.000 0.401 171 V N -0.891 118.842 119.914 -0.301 0.000 2.925 171 V HA 0.867 4.987 4.120 0.001 0.000 0.311 171 V C -0.569 175.343 176.094 -0.304 0.000 1.104 171 V CA -0.939 61.242 62.300 -0.199 0.000 0.954 171 V CB 1.858 33.571 31.823 -0.183 0.000 1.022 171 V HN 1.076 nan 8.190 nan 0.000 0.427 172 K N 2.716 123.012 120.400 -0.174 0.000 2.265 172 K HA 0.747 5.068 4.320 0.001 0.000 0.267 172 K C -0.517 176.034 176.600 -0.081 0.000 0.994 172 K CA -0.595 55.568 56.287 -0.208 0.000 0.860 172 K CB 1.792 34.226 32.500 -0.109 0.000 1.099 172 K HN 1.093 nan 8.250 nan 0.000 0.448 173 V N 0.631 120.444 119.914 -0.169 0.000 2.966 173 V HA 0.649 4.769 4.120 0.001 0.000 0.317 173 V C -0.412 175.697 176.094 0.024 0.000 1.070 173 V CA -0.769 61.432 62.300 -0.165 0.000 1.008 173 V CB 1.292 32.760 31.823 -0.591 0.000 1.070 173 V HN 0.854 nan 8.190 nan 0.000 0.457 174 C N 2.047 121.455 119.300 0.181 0.000 2.614 174 C HA 0.643 5.103 4.460 0.001 0.000 0.320 174 C C 0.088 175.248 174.990 0.283 0.000 1.200 174 C CA -0.626 58.523 59.018 0.219 0.000 1.700 174 C CB 1.047 28.926 27.740 0.233 0.000 2.275 174 C HN 0.839 nan 8.230 nan 0.000 0.492 175 I N 3.760 124.469 120.570 0.232 0.000 2.282 175 I HA 0.170 4.341 4.170 0.001 0.000 0.290 175 I C -0.096 176.061 176.117 0.066 0.000 1.090 175 I CA -0.106 61.301 61.300 0.178 0.000 1.231 175 I CB 0.092 38.182 38.000 0.150 0.000 1.434 175 I HN 0.445 nan 8.210 nan 0.000 0.487 176 I N 8.217 128.793 120.570 0.009 0.000 2.821 176 I HA -0.004 4.167 4.170 0.001 0.000 0.294 176 I C -1.856 174.247 176.117 -0.023 0.000 1.210 176 I CA -1.854 59.443 61.300 -0.005 0.000 1.430 176 I CB -0.682 37.279 38.000 -0.066 0.000 1.356 176 I HN 0.230 nan 8.210 nan 0.000 0.563 177 P HA 0.070 nan 4.420 nan 0.000 0.260 177 P C -0.254 177.020 177.300 -0.043 0.000 1.185 177 P CA 0.374 63.465 63.100 -0.014 0.000 0.763 177 P CB 0.218 31.934 31.700 0.026 0.000 0.776 178 N N 2.488 121.139 118.700 -0.081 0.000 2.875 178 N HA 0.049 4.789 4.740 0.001 0.000 0.253 178 N C -0.489 174.960 175.510 -0.101 0.000 1.296 178 N CA -0.371 52.627 53.050 -0.086 0.000 0.816 178 N CB 0.579 39.000 38.487 -0.109 0.000 1.504 178 N HN 0.186 nan 8.380 nan 0.000 0.582 179 D N 2.230 122.583 120.400 -0.078 0.000 2.325 179 D HA 0.031 4.671 4.640 0.001 0.000 0.225 179 D C 0.307 176.567 176.300 -0.066 0.000 1.096 179 D CA 0.252 54.204 54.000 -0.080 0.000 0.844 179 D CB 0.297 41.059 40.800 -0.062 0.000 0.925 179 D HN 0.432 nan 8.370 nan 0.000 0.513 180 K N -0.224 120.138 120.400 -0.062 0.000 2.387 180 K HA 0.252 4.573 4.320 0.001 0.000 0.198 180 K C -0.328 176.239 176.600 -0.054 0.000 1.022 180 K CA -0.163 56.094 56.287 -0.051 0.000 1.128 180 K CB 1.515 33.990 32.500 -0.042 0.000 0.853 180 K HN 0.026 nan 8.250 nan 0.000 0.523 181 V N 1.293 121.166 119.914 -0.069 0.000 2.709 181 V HA 0.228 4.349 4.120 0.001 0.000 0.308 181 V C -0.602 175.454 176.094 -0.062 0.000 1.062 181 V CA -0.788 61.473 62.300 -0.066 0.000 0.901 181 V CB 2.120 33.891 31.823 -0.087 0.000 1.003 181 V HN 0.329 nan 8.190 nan 0.000 0.425 182 S N 3.251 118.929 115.700 -0.037 0.000 2.632 182 S HA 0.271 4.741 4.470 0.001 0.000 0.267 182 S C 0.617 175.232 174.600 0.024 0.000 1.276 182 S CA -0.194 57.990 58.200 -0.025 0.000 0.998 182 S CB 1.163 64.346 63.200 -0.028 0.000 0.953 182 S HN 0.734 nan 8.310 nan 0.000 0.547 183 D N 0.684 121.124 120.400 0.065 0.000 2.144 183 D HA -0.035 4.605 4.640 0.001 0.000 0.200 183 D C 1.700 178.182 176.300 0.303 0.000 0.978 183 D CA 0.896 55.032 54.000 0.227 0.000 0.833 183 D CB -0.128 40.875 40.800 0.338 0.000 0.961 183 D HN 0.392 nan 8.370 nan 0.000 0.470 184 K N 1.065 121.601 120.400 0.227 0.000 2.063 184 K HA -0.126 4.195 4.320 0.001 0.000 0.208 184 K C 1.890 178.597 176.600 0.178 0.000 1.048 184 K CA 1.019 57.477 56.287 0.284 0.000 0.928 184 K CB -0.223 32.378 32.500 0.170 0.000 0.713 184 K HN 0.319 nan 8.250 nan 0.000 0.442 185 E N 0.038 120.306 120.200 0.113 0.000 2.106 185 E HA -0.126 4.224 4.350 0.001 0.000 0.192 185 E C 1.936 178.607 176.600 0.119 0.000 0.984 185 E CA 0.641 57.093 56.400 0.086 0.000 0.806 185 E CB -0.027 29.692 29.700 0.033 0.000 0.750 185 E HN 0.145 nan 8.360 nan 0.000 0.458 186 I N 0.765 121.415 120.570 0.134 0.000 2.226 186 I HA -0.208 3.962 4.170 0.001 0.000 0.245 186 I C 2.394 178.642 176.117 0.219 0.000 1.100 186 I CA 0.968 62.386 61.300 0.198 0.000 1.374 186 I CB -1.030 37.095 38.000 0.207 0.000 1.057 186 I HN 0.015 nan 8.210 nan 0.000 0.413 187 V N 1.383 121.390 119.914 0.155 0.000 2.287 187 V HA -0.286 3.834 4.120 0.001 0.000 0.248 187 V C 2.816 178.949 176.094 0.065 0.000 1.053 187 V CA 1.942 64.280 62.300 0.063 0.000 1.027 187 V CB -1.032 30.802 31.823 0.019 0.000 0.646 187 V HN 0.468 nan 8.190 nan 0.000 0.447 188 A N -0.912 121.968 122.820 0.100 0.000 1.877 188 A HA -0.272 4.048 4.320 0.001 0.000 0.216 188 A C 2.157 179.806 177.584 0.109 0.000 1.186 188 A CA 2.064 54.153 52.037 0.087 0.000 0.620 188 A CB -0.861 18.194 19.000 0.092 0.000 0.822 188 A HN 0.645 nan 8.150 nan 0.000 0.443 189 Y N 0.813 121.122 120.300 0.016 0.000 2.069 189 Y HA -0.265 4.285 4.550 0.000 0.000 0.278 189 Y C 1.932 177.824 175.900 -0.013 0.000 1.175 189 Y CA 2.167 60.273 58.100 0.010 0.000 1.134 189 Y CB -0.487 37.987 38.460 0.023 0.000 0.965 189 Y HN 0.220 nan 8.280 nan 0.000 0.498 190 L N -0.433 120.704 121.223 -0.143 0.000 2.156 190 L HA -0.163 4.178 4.340 0.001 0.000 0.208 190 L C 2.681 179.434 176.870 -0.196 0.000 1.095 190 L CA 1.236 55.914 54.840 -0.271 0.000 0.770 190 L CB -0.537 41.470 42.059 -0.087 0.000 0.914 190 L HN 0.163 nan 8.230 nan 0.000 0.439 191 R N 0.106 120.548 120.500 -0.096 0.000 2.081 191 R HA -0.215 4.126 4.340 0.001 0.000 0.235 191 R C 2.210 178.459 176.300 -0.086 0.000 1.131 191 R CA 1.622 57.681 56.100 -0.068 0.000 0.960 191 R CB -0.206 30.084 30.300 -0.016 0.000 0.856 191 R HN 0.386 nan 8.270 nan 0.000 0.436 192 E N 0.810 120.959 120.200 -0.086 0.000 2.077 192 E HA -0.177 4.173 4.350 0.001 0.000 0.193 192 E C 1.975 178.485 176.600 -0.149 0.000 0.989 192 E CA 0.916 57.269 56.400 -0.078 0.000 0.800 192 E CB 0.023 29.705 29.700 -0.030 0.000 0.746 192 E HN 0.263 nan 8.360 nan 0.000 0.452 193 L N 0.340 121.404 121.223 -0.264 0.000 2.093 193 L HA -0.157 4.183 4.340 0.001 0.000 0.208 193 L C 2.745 179.431 176.870 -0.307 0.000 1.085 193 L CA 0.923 55.562 54.840 -0.336 0.000 0.755 193 L CB -0.330 41.404 42.059 -0.542 0.000 0.904 193 L HN 0.091 nan 8.230 nan 0.000 0.435 194 R N 0.934 121.251 120.500 -0.305 0.000 2.091 194 R HA -0.202 4.138 4.340 0.001 0.000 0.238 194 R C 1.970 178.077 176.300 -0.321 0.000 1.136 194 R CA 1.756 57.627 56.100 -0.381 0.000 0.959 194 R CB -0.434 29.630 30.300 -0.394 0.000 0.856 194 R HN 0.385 nan 8.270 nan 0.000 0.437 195 E N -0.721 119.384 120.200 -0.158 0.000 2.077 195 E HA -0.150 4.200 4.350 0.001 0.000 0.193 195 E C 1.923 178.480 176.600 -0.071 0.000 0.989 195 E CA 1.633 58.002 56.400 -0.052 0.000 0.800 195 E CB -0.064 29.636 29.700 0.000 0.000 0.746 195 E HN 0.137 nan 8.360 nan 0.000 0.452 196 V N 1.187 121.041 119.914 -0.100 0.000 2.358 196 V HA -0.237 3.884 4.120 0.001 0.000 0.246 196 V C 2.201 178.230 176.094 -0.108 0.000 1.047 196 V CA 1.476 63.727 62.300 -0.082 0.000 1.035 196 V CB -0.322 31.455 31.823 -0.077 0.000 0.658 196 V HN 0.255 nan 8.190 nan 0.000 0.452 197 I N -0.412 120.048 120.570 -0.182 0.000 2.394 197 I HA 0.090 4.261 4.170 0.001 0.000 0.251 197 I C 1.459 177.466 176.117 -0.184 0.000 1.136 197 I CA 1.096 62.275 61.300 -0.202 0.000 1.425 197 I CB -0.615 37.212 38.000 -0.290 0.000 1.079 197 I HN 0.535 nan 8.210 nan 0.000 0.425 198 G N -0.193 108.477 108.800 -0.217 0.000 2.681 198 G HA2 -0.304 3.656 3.960 0.001 0.000 0.220 198 G HA3 -0.304 3.656 3.960 0.001 0.000 0.220 198 G C -0.610 174.094 174.900 -0.327 0.000 1.353 198 G CA -0.099 44.916 45.100 -0.142 0.000 0.872 198 G HN 0.309 nan 8.290 nan 0.000 0.557 199 W N -0.547 120.733 121.300 -0.033 0.000 2.599 199 W HA 0.509 5.169 4.660 -0.000 0.000 0.396 199 W C 1.155 177.662 176.519 -0.019 0.000 0.944 199 W CA 0.222 57.550 57.345 -0.027 0.000 2.042 199 W CB 0.811 30.258 29.460 -0.021 0.000 1.184 199 W HN 0.529 nan 8.180 nan 0.000 0.604 200 D N 0.061 120.521 120.400 0.099 0.000 2.398 200 D HA 0.207 4.848 4.640 0.001 0.000 0.210 200 D C 0.435 176.745 176.300 0.018 0.000 1.094 200 D CA 0.696 54.737 54.000 0.067 0.000 0.839 200 D CB 0.376 41.207 40.800 0.052 0.000 0.963 200 D HN -0.073 nan 8.370 nan 0.000 0.506 201 M N 0.312 119.887 119.600 -0.041 0.000 2.530 201 M HA 0.271 4.752 4.480 0.001 0.000 0.307 201 M C -0.813 175.401 176.300 -0.143 0.000 1.161 201 M CA -0.956 54.291 55.300 -0.089 0.000 0.903 201 M CB 2.317 34.843 32.600 -0.124 0.000 1.711 201 M HN -0.292 nan 8.290 nan 0.000 0.451 202 D N 2.665 122.958 120.400 -0.179 0.000 2.399 202 D HA 0.261 4.902 4.640 0.001 0.000 0.241 202 D C -0.798 175.289 176.300 -0.355 0.000 1.133 202 D CA 0.427 54.281 54.000 -0.245 0.000 0.890 202 D CB 1.153 41.724 40.800 -0.382 0.000 1.201 202 D HN 0.480 nan 8.370 nan 0.000 0.432 203 M N 2.821 122.227 119.600 -0.322 0.000 2.190 203 M HA 0.323 4.804 4.480 0.001 0.000 0.312 203 M C -1.628 174.432 176.300 -0.400 0.000 0.990 203 M CA -0.622 54.457 55.300 -0.368 0.000 0.927 203 M CB 0.892 33.284 32.600 -0.347 0.000 1.571 203 M HN 0.161 nan 8.290 nan 0.000 0.427 204 M N 4.279 123.544 119.600 -0.558 0.000 2.578 204 M HA 0.642 5.122 4.480 0.001 0.000 0.321 204 M C -0.989 175.091 176.300 -0.367 0.000 1.182 204 M CA -0.644 54.240 55.300 -0.693 0.000 0.965 204 M CB 2.139 33.816 32.600 -1.537 0.000 1.694 204 M HN 0.401 nan 8.290 nan 0.000 0.461 205 V N 0.635 120.452 119.914 -0.162 0.000 2.540 205 V HA 0.426 4.547 4.120 0.001 0.000 0.302 205 V C -1.203 174.963 176.094 0.120 0.000 1.035 205 V CA -0.769 61.532 62.300 0.002 0.000 0.873 205 V CB 1.988 33.868 31.823 0.095 0.000 0.992 205 V HN 0.774 nan 8.190 nan 0.000 0.428 206 D N 2.763 123.239 120.400 0.128 0.000 2.373 206 D HA 0.273 4.913 4.640 0.001 0.000 0.227 206 D C 0.668 177.052 176.300 0.140 0.000 1.091 206 D CA -0.295 53.786 54.000 0.134 0.000 0.840 206 D CB 1.435 42.313 40.800 0.130 0.000 1.060 206 D HN 0.551 nan 8.370 nan 0.000 0.502 207 C N 3.387 122.768 119.300 0.135 0.000 2.539 207 C HA 0.148 4.609 4.460 0.001 0.000 0.268 207 C C 1.697 176.729 174.990 0.070 0.000 1.395 207 C CA -0.336 58.809 59.018 0.211 0.000 1.757 207 C CB -1.696 26.312 27.740 0.446 0.000 1.851 207 C HN 0.815 nan 8.230 nan 0.000 0.545 208 L N -0.490 120.719 121.223 -0.024 0.000 3.678 208 L HA -0.298 4.043 4.340 0.001 0.000 0.425 208 L C 0.020 176.961 176.870 0.118 0.000 1.240 208 L CA 0.192 55.045 54.840 0.021 0.000 0.876 208 L CB -2.137 39.987 42.059 0.109 0.000 1.766 208 L HN 0.560 nan 8.230 nan 0.000 0.917 209 Y N -3.082 117.305 120.300 0.144 0.000 4.032 209 Y HA -0.336 4.214 4.550 -0.001 0.000 0.230 209 Y C 1.788 177.736 175.900 0.079 0.000 1.202 209 Y CA 1.249 59.439 58.100 0.150 0.000 1.878 209 Y CB -1.764 36.772 38.460 0.126 0.000 1.586 209 Y HN 0.497 nan 8.280 nan 0.000 0.673 210 R N -0.121 120.405 120.500 0.044 0.000 2.091 210 R HA -0.123 4.217 4.340 0.001 0.000 0.238 210 R C 0.562 176.739 176.300 -0.204 0.000 1.136 210 R CA 1.470 57.420 56.100 -0.250 0.000 0.959 210 R CB 0.096 29.935 30.300 -0.768 0.000 0.856 210 R HN 0.381 nan 8.270 nan 0.000 0.437 211 W N 0.073 121.459 121.300 0.143 0.000 2.449 211 W HA 0.157 4.818 4.660 0.002 0.000 0.331 211 W C 0.886 177.485 176.519 0.133 0.000 1.119 211 W CA -0.248 57.173 57.345 0.127 0.000 1.240 211 W CB 1.658 31.200 29.460 0.137 0.000 1.251 211 W HN 0.135 nan 8.180 nan 0.000 0.576 212 T N -2.974 111.779 114.554 0.332 0.000 3.026 212 T HA -0.042 4.308 4.350 0.001 0.000 0.245 212 T C 0.002 174.842 174.700 0.233 0.000 1.004 212 T CA 0.209 62.454 62.100 0.242 0.000 1.069 212 T CB 0.113 69.079 68.868 0.163 0.000 1.005 212 T HN 0.156 nan 8.240 nan 0.000 0.472 213 D N 1.721 122.260 120.400 0.233 0.000 2.313 213 D HA 0.113 4.754 4.640 0.001 0.000 0.239 213 D C 1.120 177.510 176.300 0.150 0.000 1.142 213 D CA -1.122 52.976 54.000 0.163 0.000 0.847 213 D CB 0.561 41.412 40.800 0.084 0.000 1.082 213 D HN 0.447 nan 8.370 nan 0.000 0.480 214 W N 4.334 125.656 121.300 0.036 0.000 2.350 214 W HA -0.170 4.495 4.660 0.009 0.000 0.289 214 W C 0.688 177.192 176.519 -0.024 0.000 1.215 214 W CA 0.409 57.742 57.345 -0.019 0.000 1.236 214 W CB -0.488 28.952 29.460 -0.033 0.000 1.130 214 W HN 0.397 nan 8.180 nan 0.000 0.541 215 Q N 1.316 120.554 119.800 -0.936 0.000 2.167 215 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 215 Q C 2.130 177.916 176.000 -0.357 0.000 0.970 215 Q CA 1.733 56.980 55.803 -0.927 0.000 0.855 215 Q CB -0.391 27.863 28.738 -0.805 0.000 0.911 215 Q HN 0.458 nan 8.270 nan 0.000 0.438 216 K N 0.401 120.688 120.400 -0.189 0.000 2.103 216 K HA -0.008 4.312 4.320 0.001 0.000 0.204 216 K C 1.999 178.499 176.600 -0.166 0.000 1.052 216 K CA 0.858 57.125 56.287 -0.034 0.000 0.945 216 K CB 0.008 32.590 32.500 0.137 0.000 0.722 216 K HN 0.112 nan 8.250 nan 0.000 0.443 217 A N 1.495 124.047 122.820 -0.448 0.000 1.902 217 A HA -0.182 4.139 4.320 0.001 0.000 0.217 217 A C 2.112 179.522 177.584 -0.289 0.000 1.181 217 A CA 1.479 53.022 52.037 -0.823 0.000 0.623 217 A CB -0.565 18.097 19.000 -0.564 0.000 0.818 217 A HN 0.347 nan 8.150 nan 0.000 0.443 218 R N -1.730 118.688 120.500 -0.136 0.000 2.081 218 R HA -0.228 4.112 4.340 0.001 0.000 0.235 218 R C 2.031 178.301 176.300 -0.051 0.000 1.131 218 R CA 1.981 58.056 56.100 -0.043 0.000 0.960 218 R CB -0.492 29.735 30.300 -0.121 0.000 0.856 218 R HN 0.694 nan 8.270 nan 0.000 0.436 219 W N 1.411 122.588 121.300 -0.205 0.000 2.335 219 W HA -0.190 4.469 4.660 -0.001 0.000 0.311 219 W C 1.965 178.372 176.519 -0.187 0.000 1.213 219 W CA 2.410 59.658 57.345 -0.161 0.000 1.274 219 W CB -0.536 28.843 29.460 -0.136 0.000 1.148 219 W HN 0.016 nan 8.180 nan 0.000 0.498 220 T N 0.542 115.039 114.554 -0.095 0.000 2.708 220 T HA -0.204 4.147 4.350 0.001 0.000 0.266 220 T C 1.416 175.685 174.700 -0.717 0.000 1.037 220 T CA 1.800 63.659 62.100 -0.402 0.000 1.146 220 T CB -0.661 67.896 68.868 -0.519 0.000 0.865 220 T HN 0.021 nan 8.240 nan 0.000 0.435 221 F N 0.964 120.772 119.950 -0.236 0.000 2.615 221 F HA 0.266 4.794 4.527 0.001 0.000 0.297 221 F C 2.334 178.024 175.800 -0.183 0.000 1.124 221 F CA -0.066 57.822 58.000 -0.187 0.000 1.451 221 F CB -0.343 38.556 39.000 -0.168 0.000 1.103 221 F HN -0.019 nan 8.300 nan 0.000 0.569 222 R N 0.393 120.796 120.500 -0.161 0.000 2.066 222 R HA -0.153 4.188 4.340 0.001 0.000 0.232 222 R C 2.139 178.272 176.300 -0.278 0.000 1.131 222 R CA 1.351 57.335 56.100 -0.194 0.000 0.955 222 R CB -0.134 30.026 30.300 -0.233 0.000 0.851 222 R HN 0.091 nan 8.270 nan 0.000 0.432 223 Q N 0.466 119.975 119.800 -0.484 0.000 2.234 223 Q HA -0.138 4.202 4.340 0.001 0.000 0.206 223 Q C 1.758 177.611 176.000 -0.245 0.000 0.980 223 Q CA 1.208 56.741 55.803 -0.451 0.000 0.869 223 Q CB -0.070 28.264 28.738 -0.673 0.000 0.912 223 Q HN 0.448 nan 8.270 nan 0.000 0.436 224 L N 0.278 121.386 121.223 -0.192 0.000 2.653 224 L HA 0.087 4.427 4.340 0.001 0.000 0.231 224 L C 1.603 178.472 176.870 -0.001 0.000 1.153 224 L CA -0.089 54.705 54.840 -0.076 0.000 0.933 224 L CB 0.030 42.063 42.059 -0.043 0.000 1.175 224 L HN 0.123 nan 8.230 nan 0.000 0.473 225 E N 1.012 121.202 120.200 -0.017 0.000 2.171 225 E HA -0.254 4.096 4.350 0.001 0.000 0.197 225 E C 1.125 177.752 176.600 0.045 0.000 0.997 225 E CA 1.656 58.064 56.400 0.015 0.000 0.810 225 E CB 0.003 29.698 29.700 -0.009 0.000 0.738 225 E HN 0.632 nan 8.360 nan 0.000 0.467 226 D N 0.431 120.859 120.400 0.046 0.000 2.349 226 D HA -0.090 4.550 4.640 0.001 0.000 0.224 226 D C 1.659 178.101 176.300 0.237 0.000 1.029 226 D CA 0.261 54.324 54.000 0.105 0.000 0.879 226 D CB -0.483 40.353 40.800 0.061 0.000 0.906 226 D HN 0.440 nan 8.370 nan 0.000 0.528 227 I N -3.775 116.888 120.570 0.155 0.000 3.793 227 I HA 0.195 4.365 4.170 0.001 0.000 0.315 227 I C -0.193 175.940 176.117 0.025 0.000 1.275 227 I CA -0.052 61.315 61.300 0.112 0.000 1.214 227 I CB -0.100 37.870 38.000 -0.050 0.000 1.018 227 I HN -0.310 nan 8.210 nan 0.000 0.439 228 D N 2.366 122.837 120.400 0.117 0.000 2.699 228 D HA -0.143 4.498 4.640 0.001 0.000 0.239 228 D C -0.034 176.276 176.300 0.016 0.000 1.136 228 D CA 0.539 54.606 54.000 0.111 0.000 0.668 228 D CB -0.909 40.055 40.800 0.274 0.000 1.060 228 D HN 0.430 nan 8.370 nan 0.000 0.429 229 L N 0.627 121.846 121.223 -0.006 0.000 2.490 229 L HA -0.041 4.300 4.340 0.001 0.000 0.274 229 L C 1.893 178.754 176.870 -0.015 0.000 1.201 229 L CA -0.092 54.724 54.840 -0.039 0.000 0.869 229 L CB 0.310 42.358 42.059 -0.018 0.000 1.123 229 L HN 0.196 nan 8.230 nan 0.000 0.484 230 Y N 5.015 125.208 120.300 -0.178 0.000 2.220 230 Y HA -0.101 4.450 4.550 0.002 0.000 0.291 230 Y C 0.388 176.267 175.900 -0.035 0.000 1.129 230 Y CA 0.800 58.815 58.100 -0.142 0.000 1.161 230 Y CB 0.367 38.673 38.460 -0.256 0.000 0.997 230 Y HN 0.491 nan 8.280 nan 0.000 0.522 231 F N -1.288 118.665 119.950 0.006 0.000 2.713 231 F HA 0.583 5.111 4.527 0.002 0.000 0.311 231 F C -2.060 173.648 175.800 -0.152 0.000 1.141 231 F CA -2.810 55.130 58.000 -0.100 0.000 0.939 231 F CB 0.338 39.312 39.000 -0.044 0.000 1.325 231 F HN -0.287 nan 8.300 nan 0.000 0.453 232 I N 2.154 122.861 120.570 0.228 0.000 2.410 232 I HA 0.385 4.555 4.170 0.001 0.000 0.286 232 I C -0.733 175.352 176.117 -0.054 0.000 1.009 232 I CA -0.462 60.820 61.300 -0.030 0.000 1.111 232 I CB 1.801 39.496 38.000 -0.508 0.000 1.262 232 I HN 0.780 nan 8.210 nan 0.000 0.443 233 E N 6.190 126.404 120.200 0.022 0.000 2.202 233 E HA 0.644 4.995 4.350 0.001 0.000 0.272 233 E C 0.192 176.731 176.600 -0.102 0.000 0.951 233 E CA -0.545 55.795 56.400 -0.099 0.000 0.813 233 E CB 1.769 31.442 29.700 -0.044 0.000 1.151 233 E HN 0.790 nan 8.360 nan 0.000 0.398 234 A N 2.726 125.438 122.820 -0.180 0.000 2.687 234 A HA -0.243 4.077 4.320 0.001 0.000 0.299 234 A C 1.132 178.552 177.584 -0.274 0.000 1.497 234 A CA 0.806 52.556 52.037 -0.479 0.000 0.751 234 A CB -2.440 16.037 19.000 -0.871 0.000 1.048 234 A HN 0.788 nan 8.150 nan 0.000 0.464 235 C N -1.027 118.277 119.300 0.006 0.000 2.500 235 C HA 0.466 4.926 4.460 0.001 0.000 0.279 235 C C 1.407 176.560 174.990 0.272 0.000 1.288 235 C CA 1.518 60.638 59.018 0.169 0.000 1.710 235 C CB -0.794 26.951 27.740 0.009 0.000 2.052 235 C HN 0.657 nan 8.230 nan 0.000 0.488 236 L N 0.456 121.764 121.223 0.143 0.000 2.299 236 L HA 0.431 4.771 4.340 0.001 0.000 0.268 236 L C -0.418 176.756 176.870 0.508 0.000 1.012 236 L CA -0.871 54.095 54.840 0.210 0.000 0.816 236 L CB 0.379 42.353 42.059 -0.141 0.000 1.355 236 L HN 0.106 nan 8.230 nan 0.000 0.457 237 Q N 0.215 120.291 119.800 0.460 0.000 2.364 237 Q HA 0.001 4.341 4.340 0.001 0.000 0.267 237 Q C 0.712 177.035 176.000 0.539 0.000 0.999 237 Q CA 0.202 56.291 55.803 0.477 0.000 0.886 237 Q CB 0.532 29.436 28.738 0.277 0.000 1.243 237 Q HN 0.514 nan 8.270 nan 0.000 0.415 238 H N 2.115 121.407 119.070 0.371 0.000 2.457 238 H HA -0.106 4.452 4.556 0.002 0.000 0.294 238 H C 0.125 175.607 175.328 0.256 0.000 1.064 238 H CA 1.224 57.528 56.048 0.427 0.000 1.330 238 H CB 0.738 30.645 29.762 0.242 0.000 1.395 238 H HN 0.542 nan 8.280 nan 0.000 0.541 239 D N 0.383 120.914 120.400 0.218 0.000 2.323 239 D HA -0.091 4.549 4.640 0.001 0.000 0.209 239 D C 0.367 176.633 176.300 -0.056 0.000 0.973 239 D CA 0.506 54.538 54.000 0.052 0.000 0.874 239 D CB -0.243 40.596 40.800 0.066 0.000 0.930 239 D HN 0.324 nan 8.370 nan 0.000 0.521 240 D N 0.984 121.409 120.400 0.042 0.000 2.619 240 D HA 0.000 4.640 4.640 0.001 0.000 0.224 240 D C 1.247 177.546 176.300 -0.000 0.000 1.133 240 D CA -0.282 53.747 54.000 0.049 0.000 1.017 240 D CB 0.058 40.946 40.800 0.146 0.000 1.077 240 D HN -0.209 nan 8.370 nan 0.000 0.503 241 L N 2.454 123.534 121.223 -0.238 0.000 2.083 241 L HA -0.076 4.264 4.340 0.001 0.000 0.209 241 L C 2.102 178.871 176.870 -0.167 0.000 1.083 241 L CA 1.223 55.839 54.840 -0.374 0.000 0.752 241 L CB -0.643 41.120 42.059 -0.494 0.000 0.899 241 L HN 0.521 nan 8.230 nan 0.000 0.433 242 I N -0.973 119.517 120.570 -0.133 0.000 2.315 242 I HA -0.198 3.972 4.170 0.001 0.000 0.248 242 I C 2.481 178.482 176.117 -0.193 0.000 1.117 242 I CA 1.182 62.395 61.300 -0.145 0.000 1.404 242 I CB -0.796 37.133 38.000 -0.120 0.000 1.071 242 I HN 0.318 nan 8.210 nan 0.000 0.419 243 G N -0.001 108.733 108.800 -0.110 0.000 2.440 243 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 243 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 243 G C 1.347 176.151 174.900 -0.160 0.000 1.154 243 G CA 0.944 45.968 45.100 -0.127 0.000 0.767 243 G HN 0.382 nan 8.290 nan 0.000 0.552 244 H N 0.224 119.243 119.070 -0.084 0.000 2.321 244 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 244 H C 2.687 177.947 175.328 -0.113 0.000 1.087 244 H CA 1.904 57.932 56.048 -0.034 0.000 1.319 244 H CB -0.117 29.677 29.762 0.052 0.000 1.379 244 H HN 0.546 nan 8.280 nan 0.000 0.501 245 Q N 1.492 121.258 119.800 -0.056 0.000 2.124 245 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 245 Q C 1.703 177.558 176.000 -0.241 0.000 0.977 245 Q CA 1.824 57.554 55.803 -0.122 0.000 0.850 245 Q CB -0.054 28.603 28.738 -0.135 0.000 0.901 245 Q HN 0.304 nan 8.270 nan 0.000 0.429 246 K N -0.390 119.728 120.400 -0.470 0.000 2.057 246 K HA -0.056 4.264 4.320 0.001 0.000 0.206 246 K C 1.970 178.182 176.600 -0.645 0.000 1.050 246 K CA 1.108 56.875 56.287 -0.866 0.000 0.935 246 K CB -0.229 31.145 32.500 -1.876 0.000 0.715 246 K HN 0.187 nan 8.250 nan 0.000 0.439 247 L N 1.076 122.106 121.223 -0.321 0.000 2.017 247 L HA -0.114 4.226 4.340 0.001 0.000 0.208 247 L C 2.158 179.037 176.870 0.015 0.000 1.073 247 L CA 1.802 56.684 54.840 0.070 0.000 0.745 247 L CB -0.711 41.402 42.059 0.090 0.000 0.894 247 L HN 0.130 nan 8.230 nan 0.000 0.432 248 A N -0.879 121.922 122.820 -0.031 0.000 1.972 248 A HA -0.064 4.256 4.320 0.001 0.000 0.219 248 A C 2.375 179.946 177.584 -0.021 0.000 1.169 248 A CA 1.604 53.630 52.037 -0.018 0.000 0.635 248 A CB -0.950 18.046 19.000 -0.006 0.000 0.810 248 A HN 0.534 nan 8.150 nan 0.000 0.446 249 A N -0.584 122.210 122.820 -0.043 0.000 2.016 249 A HA 0.343 4.663 4.320 0.001 0.000 0.217 249 A C 2.330 179.922 177.584 0.013 0.000 1.162 249 A CA 1.549 53.568 52.037 -0.031 0.000 0.662 249 A CB -0.599 18.362 19.000 -0.065 0.000 0.812 249 A HN 0.917 nan 8.150 nan 0.000 0.450 250 A N 0.064 122.919 122.820 0.059 0.000 2.021 250 A HA 0.328 4.648 4.320 0.001 0.000 0.216 250 A C 1.291 178.924 177.584 0.083 0.000 1.163 250 A CA 0.635 52.748 52.037 0.125 0.000 0.676 250 A CB -0.571 18.615 19.000 0.309 0.000 0.818 250 A HN 0.753 nan 8.150 nan 0.000 0.453 251 I N -2.916 117.689 120.570 0.059 0.000 3.244 251 I HA 0.340 4.511 4.170 0.001 0.000 0.314 251 I C 0.480 176.603 176.117 0.009 0.000 1.043 251 I CA -0.463 60.857 61.300 0.033 0.000 1.099 251 I CB 0.660 38.667 38.000 0.013 0.000 1.449 251 I HN 0.190 nan 8.210 nan 0.000 0.625 252 N N 0.281 118.982 118.700 0.001 0.000 2.235 252 N HA 0.175 4.915 4.740 0.001 0.000 0.231 252 N C -0.359 175.136 175.510 -0.024 0.000 1.177 252 N CA -0.323 52.721 53.050 -0.009 0.000 0.874 252 N CB 0.264 38.749 38.487 -0.003 0.000 1.097 252 N HN 0.843 nan 8.380 nan 0.000 0.518 253 T N -1.252 113.279 114.554 -0.038 0.000 2.604 253 T HA 0.479 4.829 4.350 0.001 0.000 0.267 253 T C -0.292 174.362 174.700 -0.076 0.000 0.923 253 T CA -0.870 61.191 62.100 -0.066 0.000 1.077 253 T CB 1.200 70.026 68.868 -0.070 0.000 1.392 253 T HN -0.061 nan 8.240 nan 0.000 0.531 254 R N 0.312 120.755 120.500 -0.095 0.000 2.389 254 R HA 0.542 4.882 4.340 0.001 0.000 0.295 254 R C -1.020 175.240 176.300 -0.066 0.000 1.075 254 R CA -0.606 55.447 56.100 -0.077 0.000 1.005 254 R CB 0.227 30.481 30.300 -0.077 0.000 0.987 254 R HN 0.280 nan 8.270 nan 0.000 0.452 255 L N 3.350 124.523 121.223 -0.082 0.000 2.317 255 L HA 0.370 4.711 4.340 0.001 0.000 0.281 255 L C -0.768 176.015 176.870 -0.144 0.000 1.024 255 L CA -0.310 54.474 54.840 -0.093 0.000 0.810 255 L CB 1.354 43.395 42.059 -0.030 0.000 1.240 255 L HN 0.723 nan 8.230 nan 0.000 0.427 256 C N 2.751 121.912 119.300 -0.233 0.000 2.335 256 C HA 1.008 5.469 4.460 0.001 0.000 0.363 256 C C 0.735 175.545 174.990 -0.300 0.000 1.198 256 C CA -0.078 58.725 59.018 -0.360 0.000 2.279 256 C CB 0.646 28.019 27.740 -0.612 0.000 2.334 256 C HN 1.021 nan 8.230 nan 0.000 0.559 257 G N -1.120 107.372 108.800 -0.515 0.000 2.619 257 G HA2 0.648 4.608 3.960 0.001 0.000 0.305 257 G HA3 0.648 4.608 3.960 0.001 0.000 0.305 257 G C -0.101 174.066 174.900 -1.221 0.000 1.330 257 G CA 0.143 44.630 45.100 -1.021 0.000 0.789 257 G HN 1.969 nan 8.290 nan 0.000 0.487 258 A N -1.067 120.561 122.820 -1.987 0.000 2.861 258 A HA -0.205 4.115 4.320 0.001 0.000 0.261 258 A C 1.483 178.910 177.584 -0.260 0.000 1.351 258 A CA 2.202 53.562 52.037 -1.128 0.000 0.904 258 A CB -2.078 16.276 19.000 -1.077 0.000 1.076 258 A HN 1.301 nan 8.150 nan 0.000 0.729 259 E N -0.700 119.433 120.200 -0.112 0.000 2.130 259 E HA -0.166 4.184 4.350 0.001 0.000 0.196 259 E C 1.675 178.213 176.600 -0.103 0.000 0.998 259 E CA 1.712 58.079 56.400 -0.054 0.000 0.806 259 E CB -0.142 29.567 29.700 0.014 0.000 0.738 259 E HN 0.857 nan 8.360 nan 0.000 0.459 260 M N 0.815 120.353 119.600 -0.104 0.000 2.428 260 M HA 0.077 4.557 4.480 0.001 0.000 0.239 260 M C 0.718 176.925 176.300 -0.156 0.000 1.121 260 M CA -0.178 54.906 55.300 -0.361 0.000 1.019 260 M CB 0.727 32.873 32.600 -0.756 0.000 1.485 260 M HN -0.001 nan 8.290 nan 0.000 0.484 261 S N 0.797 116.548 115.700 0.085 0.000 2.632 261 S HA 0.486 4.956 4.470 0.001 0.000 0.267 261 S C 0.213 174.898 174.600 0.141 0.000 1.276 261 S CA -0.449 57.886 58.200 0.226 0.000 0.998 261 S CB 1.174 64.570 63.200 0.328 0.000 0.953 261 S HN 0.330 nan 8.310 nan 0.000 0.547 262 T N -1.725 112.937 114.554 0.180 0.000 2.900 262 T HA 0.709 5.059 4.350 0.001 0.000 0.295 262 T C -0.156 174.652 174.700 0.180 0.000 1.044 262 T CA 0.100 62.306 62.100 0.177 0.000 0.995 262 T CB 0.724 69.722 68.868 0.216 0.000 1.072 262 T HN 2.425 nan 8.240 nan 0.000 0.473 263 T N 0.044 114.685 114.554 0.145 0.000 0.541 263 T HA -0.185 4.165 4.350 0.001 0.000 0.774 263 T C 0.838 175.496 174.700 -0.070 0.000 0.992 263 T CA 0.499 62.645 62.100 0.078 0.000 4.077 263 T CB -0.907 68.115 68.868 0.258 0.000 2.303 263 T HN 1.423 nan 8.240 nan 0.000 0.398 264 R N 0.889 121.202 120.500 -0.312 0.000 2.237 264 R HA 0.066 4.407 4.340 0.001 0.000 0.219 264 R C 1.722 177.843 176.300 -0.297 0.000 1.080 264 R CA 1.790 57.684 56.100 -0.344 0.000 0.995 264 R CB -0.506 29.517 30.300 -0.463 0.000 0.875 264 R HN 0.641 nan 8.270 nan 0.000 0.462 265 F N 2.025 122.003 119.950 0.047 0.000 2.186 265 F HA 0.036 4.562 4.527 -0.002 0.000 0.299 265 F C 2.283 178.129 175.800 0.076 0.000 1.090 265 F CA 1.005 59.038 58.000 0.056 0.000 1.307 265 F CB -0.368 38.669 39.000 0.062 0.000 1.019 265 F HN 0.028 nan 8.300 nan 0.000 0.489 266 E N 0.426 120.780 120.200 0.256 0.000 2.072 266 E HA -0.122 4.229 4.350 0.001 0.000 0.190 266 E C 2.494 179.267 176.600 0.289 0.000 0.982 266 E CA 0.889 57.447 56.400 0.263 0.000 0.803 266 E CB -0.369 29.507 29.700 0.295 0.000 0.755 266 E HN 0.334 nan 8.360 nan 0.000 0.453 267 A N 1.541 124.452 122.820 0.151 0.000 1.873 267 A HA -0.327 3.993 4.320 0.001 0.000 0.218 267 A C 2.152 179.781 177.584 0.075 0.000 1.193 267 A CA 2.047 54.124 52.037 0.067 0.000 0.629 267 A CB -0.711 18.264 19.000 -0.041 0.000 0.826 267 A HN 0.237 nan 8.150 nan 0.000 0.447 268 Q N -0.659 119.170 119.800 0.048 0.000 2.084 268 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 268 Q C 2.120 178.141 176.000 0.035 0.000 0.978 268 Q CA 1.939 57.758 55.803 0.027 0.000 0.844 268 Q CB -0.204 28.570 28.738 0.059 0.000 0.898 268 Q HN 0.791 nan 8.270 nan 0.000 0.426 269 E N -0.604 119.643 120.200 0.079 0.000 2.058 269 E HA -0.225 4.125 4.350 0.001 0.000 0.194 269 E C 1.554 178.151 176.600 -0.005 0.000 0.997 269 E CA 1.457 57.871 56.400 0.024 0.000 0.801 269 E CB -0.264 29.436 29.700 -0.000 0.000 0.746 269 E HN 0.490 nan 8.360 nan 0.000 0.450 270 W N 0.392 121.625 121.300 -0.111 0.000 2.317 270 W HA -0.252 4.410 4.660 0.003 0.000 0.318 270 W C 2.266 178.680 176.519 -0.175 0.000 1.227 270 W CA 0.487 57.737 57.345 -0.159 0.000 1.269 270 W CB -0.570 28.778 29.460 -0.186 0.000 1.155 270 W HN 0.221 nan 8.180 nan 0.000 0.484 271 L N 0.252 121.494 121.223 0.031 0.000 1.990 271 L HA -0.238 4.103 4.340 0.001 0.000 0.213 271 L C 2.177 178.920 176.870 -0.211 0.000 1.072 271 L CA 2.051 56.763 54.840 -0.213 0.000 0.755 271 L CB -1.662 40.091 42.059 -0.510 0.000 0.889 271 L HN 0.005 nan 8.230 nan 0.000 0.432 272 E N -0.889 119.232 120.200 -0.131 0.000 2.072 272 E HA -0.215 4.135 4.350 0.001 0.000 0.191 272 E C 2.291 178.884 176.600 -0.012 0.000 0.985 272 E CA 1.285 57.680 56.400 -0.007 0.000 0.801 272 E CB 0.032 29.752 29.700 0.034 0.000 0.750 272 E HN 0.281 nan 8.360 nan 0.000 0.452 273 K N -1.143 119.228 120.400 -0.050 0.000 2.211 273 K HA -0.019 4.301 4.320 0.001 0.000 0.201 273 K C 1.885 178.439 176.600 -0.077 0.000 1.052 273 K CA 1.487 57.727 56.287 -0.077 0.000 0.973 273 K CB 0.225 32.644 32.500 -0.135 0.000 0.766 273 K HN 0.240 nan 8.250 nan 0.000 0.466 274 T N -4.459 110.062 114.554 -0.054 0.000 3.018 274 T HA 0.188 4.538 4.350 0.001 0.000 0.246 274 T C 1.284 175.986 174.700 0.003 0.000 1.026 274 T CA 0.546 62.633 62.100 -0.022 0.000 1.081 274 T CB 0.515 69.409 68.868 0.043 0.000 0.970 274 T HN 0.236 nan 8.240 nan 0.000 0.475 275 G N 2.873 111.675 108.800 0.004 0.000 2.160 275 G HA2 -0.232 3.728 3.960 0.001 0.000 0.251 275 G HA3 -0.232 3.728 3.960 0.001 0.000 0.251 275 G C 0.180 175.083 174.900 0.005 0.000 1.008 275 G CA 0.107 45.209 45.100 0.003 0.000 0.724 275 G HN 1.194 nan 8.290 nan 0.000 0.514 276 I N -1.980 118.606 120.570 0.026 0.000 2.932 276 I HA 0.405 4.575 4.170 0.001 0.000 0.295 276 I C 1.200 177.291 176.117 -0.045 0.000 1.227 276 I CA 0.649 61.947 61.300 -0.004 0.000 1.429 276 I CB 0.549 38.538 38.000 -0.018 0.000 1.339 276 I HN -0.063 nan 8.210 nan 0.000 0.589 277 S N 3.152 118.812 115.700 -0.066 0.000 2.517 277 S HA 0.252 4.723 4.470 0.001 0.000 0.214 277 S C 0.265 174.822 174.600 -0.072 0.000 0.991 277 S CA -0.178 57.986 58.200 -0.060 0.000 0.906 277 S CB 0.305 63.469 63.200 -0.060 0.000 0.789 277 S HN 0.510 nan 8.310 nan 0.000 0.513 278 V N 2.219 122.053 119.914 -0.133 0.000 2.524 278 V HA 0.402 4.523 4.120 0.001 0.000 0.297 278 V C -0.558 175.402 176.094 -0.223 0.000 1.035 278 V CA -0.715 61.491 62.300 -0.156 0.000 0.867 278 V CB 1.840 33.516 31.823 -0.245 0.000 1.004 278 V HN -0.024 nan 8.190 nan 0.000 0.426 279 V N 5.229 125.038 119.914 -0.175 0.000 2.509 279 V HA 0.318 4.438 4.120 0.001 0.000 0.284 279 V C 0.598 176.565 176.094 -0.211 0.000 1.047 279 V CA -0.087 62.075 62.300 -0.230 0.000 0.952 279 V CB 1.561 33.277 31.823 -0.178 0.000 0.988 279 V HN 0.983 nan 8.190 nan 0.000 0.469 280 Q N 1.477 121.120 119.800 -0.262 0.000 2.155 280 Q HA 0.201 4.541 4.340 0.001 0.000 0.220 280 Q C 0.328 176.228 176.000 -0.166 0.000 0.819 280 Q CA -0.240 55.455 55.803 -0.180 0.000 1.032 280 Q CB 0.929 29.573 28.738 -0.156 0.000 1.151 280 Q HN 0.782 nan 8.270 nan 0.000 0.487 281 S N 2.223 117.799 115.700 -0.207 0.000 2.642 281 S HA -0.082 4.388 4.470 0.001 0.000 0.308 281 S C -0.031 174.428 174.600 -0.235 0.000 1.255 281 S CA 0.410 58.498 58.200 -0.186 0.000 1.057 281 S CB 0.424 63.517 63.200 -0.178 0.000 0.785 281 S HN 0.214 nan 8.310 nan 0.000 0.500 282 D N 0.672 120.972 120.400 -0.166 0.000 2.256 282 D HA 0.157 4.798 4.640 0.001 0.000 0.250 282 D C 0.683 176.888 176.300 -0.158 0.000 1.093 282 D CA -0.451 53.470 54.000 -0.132 0.000 0.882 282 D CB 0.500 41.270 40.800 -0.052 0.000 1.185 282 D HN 0.526 nan 8.370 nan 0.000 0.437 283 Y N 2.529 122.771 120.300 -0.097 0.000 2.139 283 Y HA -0.291 4.261 4.550 0.002 0.000 0.282 283 Y C 1.794 177.655 175.900 -0.066 0.000 1.179 283 Y CA 1.867 59.890 58.100 -0.129 0.000 1.161 283 Y CB -0.322 38.061 38.460 -0.128 0.000 0.970 283 Y HN 0.496 nan 8.280 nan 0.000 0.511 284 N N -1.085 117.679 118.700 0.107 0.000 2.273 284 N HA 0.178 4.918 4.740 0.001 0.000 0.231 284 N C 0.740 176.235 175.510 -0.024 0.000 1.134 284 N CA -0.061 53.018 53.050 0.047 0.000 0.856 284 N CB 0.257 38.755 38.487 0.017 0.000 1.068 284 N HN 0.205 nan 8.380 nan 0.000 0.510 285 R N -0.798 119.692 120.500 -0.016 0.000 2.562 285 R HA 0.165 4.506 4.340 0.001 0.000 0.191 285 R C 1.282 177.713 176.300 0.218 0.000 0.835 285 R CA 0.771 56.869 56.100 -0.003 0.000 1.036 285 R CB -0.279 29.890 30.300 -0.217 0.000 1.437 285 R HN 0.400 nan 8.270 nan 0.000 0.654 286 C N -0.810 118.552 119.300 0.104 0.000 2.539 286 C HA 0.474 4.935 4.460 0.001 0.000 0.268 286 C C 1.500 176.586 174.990 0.161 0.000 1.395 286 C CA 0.473 59.554 59.018 0.105 0.000 1.757 286 C CB -0.007 27.724 27.740 -0.015 0.000 1.851 286 C HN 0.679 nan 8.230 nan 0.000 0.545 287 G N -0.806 108.120 108.800 0.211 0.000 2.738 287 G HA2 0.444 4.405 3.960 0.001 0.000 0.195 287 G HA3 0.444 4.405 3.960 0.001 0.000 0.195 287 G C 0.731 175.830 174.900 0.332 0.000 1.001 287 G CA 0.516 45.836 45.100 0.367 0.000 0.759 287 G HN 2.185 nan 8.290 nan 0.000 0.494 288 G N -1.420 107.465 108.800 0.142 0.000 2.447 288 G HA2 0.147 4.107 3.960 0.001 0.000 0.220 288 G HA3 0.147 4.107 3.960 0.001 0.000 0.220 288 G C 0.789 175.672 174.900 -0.030 0.000 1.261 288 G CA 0.252 45.416 45.100 0.107 0.000 1.000 288 G HN 1.131 nan 8.290 nan 0.000 0.515 289 V N 0.745 120.627 119.914 -0.052 0.000 2.343 289 V HA -0.136 3.984 4.120 0.001 0.000 0.247 289 V C 3.176 179.177 176.094 -0.154 0.000 1.051 289 V CA 3.262 65.422 62.300 -0.234 0.000 1.036 289 V CB -1.057 30.421 31.823 -0.575 0.000 0.654 289 V HN 0.943 nan 8.190 nan 0.000 0.451 290 T N -0.476 114.089 114.554 0.018 0.000 2.720 290 T HA -0.239 4.112 4.350 0.001 0.000 0.268 290 T C 1.909 176.481 174.700 -0.213 0.000 1.037 290 T CA 1.916 64.028 62.100 0.019 0.000 1.144 290 T CB -0.150 68.797 68.868 0.132 0.000 0.864 290 T HN 0.512 nan 8.240 nan 0.000 0.444 291 E N 0.762 120.765 120.200 -0.328 0.000 2.112 291 E HA 0.089 4.439 4.350 0.001 0.000 0.190 291 E C 2.058 178.523 176.600 -0.226 0.000 0.979 291 E CA 0.544 56.716 56.400 -0.379 0.000 0.814 291 E CB -0.469 29.036 29.700 -0.325 0.000 0.762 291 E HN 0.400 nan 8.360 nan 0.000 0.460 292 L N 0.243 121.336 121.223 -0.216 0.000 2.079 292 L HA -0.208 4.133 4.340 0.001 0.000 0.210 292 L C 2.367 179.230 176.870 -0.011 0.000 1.081 292 L CA 1.019 55.711 54.840 -0.247 0.000 0.752 292 L CB -0.427 41.259 42.059 -0.623 0.000 0.896 292 L HN 0.265 nan 8.230 nan 0.000 0.433 293 L N -0.844 120.423 121.223 0.072 0.000 2.083 293 L HA -0.231 4.109 4.340 0.001 0.000 0.209 293 L C 2.761 179.658 176.870 0.045 0.000 1.083 293 L CA 1.288 56.216 54.840 0.147 0.000 0.752 293 L CB -0.474 41.651 42.059 0.109 0.000 0.899 293 L HN 0.222 nan 8.230 nan 0.000 0.433 294 R N -0.035 120.440 120.500 -0.040 0.000 2.092 294 R HA -0.069 4.272 4.340 0.001 0.000 0.231 294 R C 2.291 178.557 176.300 -0.057 0.000 1.119 294 R CA 1.151 57.209 56.100 -0.069 0.000 0.970 294 R CB -0.251 29.957 30.300 -0.153 0.000 0.864 294 R HN 0.303 nan 8.270 nan 0.000 0.440 295 I N 0.661 121.189 120.570 -0.071 0.000 2.286 295 I HA -0.300 3.870 4.170 0.001 0.000 0.248 295 I C 2.640 178.759 176.117 0.004 0.000 1.115 295 I CA 1.131 62.398 61.300 -0.054 0.000 1.392 295 I CB -0.182 37.764 38.000 -0.090 0.000 1.065 295 I HN 0.257 nan 8.210 nan 0.000 0.418 296 M N 0.813 120.443 119.600 0.050 0.000 2.080 296 M HA -0.265 4.216 4.480 0.001 0.000 0.260 296 M C 1.643 177.965 176.300 0.035 0.000 1.068 296 M CA 2.051 57.391 55.300 0.067 0.000 1.109 296 M CB -0.222 32.449 32.600 0.118 0.000 1.342 296 M HN 0.150 nan 8.290 nan 0.000 0.405 297 D N 0.556 120.981 120.400 0.040 0.000 2.144 297 D HA -0.107 4.534 4.640 0.001 0.000 0.199 297 D C 1.928 178.273 176.300 0.075 0.000 0.984 297 D CA 1.431 55.461 54.000 0.050 0.000 0.834 297 D CB -0.414 40.410 40.800 0.039 0.000 0.955 297 D HN 0.484 nan 8.370 nan 0.000 0.465 298 I N 0.425 121.038 120.570 0.072 0.000 2.226 298 I HA -0.269 3.902 4.170 0.001 0.000 0.245 298 I C 2.382 178.637 176.117 0.231 0.000 1.100 298 I CA 0.612 61.995 61.300 0.139 0.000 1.374 298 I CB -0.179 37.869 38.000 0.080 0.000 1.057 298 I HN 0.063 nan 8.210 nan 0.000 0.413 299 C N 0.406 119.781 119.300 0.124 0.000 2.429 299 C HA -0.174 4.286 4.460 0.001 0.000 0.277 299 C C 2.788 177.844 174.990 0.110 0.000 1.262 299 C CA 1.013 60.095 59.018 0.107 0.000 1.733 299 C CB -0.973 26.785 27.740 0.030 0.000 2.010 299 C HN 0.529 nan 8.230 nan 0.000 0.483 300 E N 0.058 120.300 120.200 0.070 0.000 2.097 300 E HA -0.327 4.023 4.350 0.001 0.000 0.196 300 E C 1.910 178.547 176.600 0.062 0.000 1.000 300 E CA 1.849 58.273 56.400 0.040 0.000 0.804 300 E CB -0.277 29.444 29.700 0.036 0.000 0.740 300 E HN 0.821 nan 8.360 nan 0.000 0.454 301 H N -0.731 118.346 119.070 0.012 0.000 2.387 301 H HA -0.110 4.444 4.556 -0.004 0.000 0.299 301 H C 1.308 176.541 175.328 -0.158 0.000 1.090 301 H CA 2.285 58.289 56.048 -0.072 0.000 1.332 301 H CB -0.130 29.572 29.762 -0.100 0.000 1.386 301 H HN 0.282 nan 8.280 nan 0.000 0.516 302 H N -0.787 118.229 119.070 -0.090 0.000 2.539 302 H HA 0.104 4.657 4.556 -0.004 0.000 0.267 302 H C 0.678 175.945 175.328 -0.102 0.000 0.982 302 H CA 0.564 56.535 56.048 -0.128 0.000 1.146 302 H CB -0.034 29.712 29.762 -0.026 0.000 1.382 302 H HN 0.392 nan 8.280 nan 0.000 0.577 303 N N -0.239 118.455 118.700 -0.009 0.000 2.721 303 N HA -0.212 4.528 4.740 0.001 0.000 0.249 303 N C -0.885 174.630 175.510 0.010 0.000 1.072 303 N CA 0.572 53.615 53.050 -0.012 0.000 0.710 303 N CB -0.883 37.582 38.487 -0.036 0.000 0.993 303 N HN 0.504 nan 8.380 nan 0.000 0.547 304 A N -0.104 122.736 122.820 0.034 0.000 2.294 304 A HA 0.674 4.994 4.320 0.001 0.000 0.330 304 A C 0.090 177.675 177.584 0.002 0.000 1.133 304 A CA -0.516 51.529 52.037 0.012 0.000 0.836 304 A CB 0.934 19.938 19.000 0.007 0.000 1.190 304 A HN 0.395 nan 8.150 nan 0.000 0.492 305 Q N -0.504 119.299 119.800 0.004 0.000 2.205 305 Q HA 0.533 4.873 4.340 0.001 0.000 0.249 305 Q C -1.355 174.654 176.000 0.015 0.000 0.948 305 Q CA -0.753 55.064 55.803 0.023 0.000 0.895 305 Q CB 1.997 30.787 28.738 0.086 0.000 1.249 305 Q HN 0.547 nan 8.270 nan 0.000 0.458 306 L N 2.117 123.362 121.223 0.037 0.000 2.318 306 L HA 0.432 4.772 4.340 0.001 0.000 0.277 306 L C -1.320 175.605 176.870 0.092 0.000 1.008 306 L CA 0.172 55.035 54.840 0.039 0.000 0.846 306 L CB 0.969 43.072 42.059 0.073 0.000 1.220 306 L HN 0.641 nan 8.230 nan 0.000 0.423 307 M N 7.441 127.076 119.600 0.058 0.000 2.066 307 M HA 0.391 4.871 4.480 0.001 0.000 0.264 307 M C -2.461 173.849 176.300 0.017 0.000 0.886 307 M CA -1.479 53.895 55.300 0.123 0.000 0.810 307 M CB 1.356 34.131 32.600 0.292 0.000 1.451 307 M HN 0.355 nan 8.290 nan 0.000 0.373 308 P HA 0.017 nan 4.420 nan 0.000 0.271 308 P C -0.615 176.616 177.300 -0.115 0.000 1.216 308 P CA 0.052 62.954 63.100 -0.329 0.000 0.771 308 P CB 0.252 31.321 31.700 -1.052 0.000 0.864 309 H N 3.163 122.156 119.070 -0.127 0.000 3.094 309 H HA 0.056 4.613 4.556 0.000 0.000 0.320 309 H C -0.005 175.378 175.328 0.093 0.000 1.000 309 H CA 0.932 56.982 56.048 0.003 0.000 1.413 309 H CB 0.012 29.760 29.762 -0.023 0.000 1.405 309 H HN 0.204 nan 8.280 nan 0.000 0.586 310 N N 5.799 124.353 118.700 -0.243 0.000 2.640 310 N HA 0.095 4.836 4.740 0.001 0.000 0.262 310 N C -2.064 173.356 175.510 -0.151 0.000 1.174 310 N CA -0.629 52.390 53.050 -0.053 0.000 0.791 310 N CB 0.302 38.817 38.487 0.046 0.000 1.279 310 N HN 0.695 nan 8.380 nan 0.000 0.535 311 W N 6.281 127.388 121.300 -0.322 0.000 1.752 311 W HA 0.341 5.002 4.660 0.001 0.000 0.308 311 W C -1.029 175.415 176.519 -0.124 0.000 0.978 311 W CA -0.292 56.893 57.345 -0.268 0.000 1.401 311 W CB 0.429 29.695 29.460 -0.324 0.000 1.522 311 W HN 0.333 nan 8.180 nan 0.000 0.359 312 K N 0.489 120.778 120.400 -0.186 0.000 3.399 312 K HA 0.471 4.791 4.320 0.001 0.000 0.266 312 K C -0.167 176.324 176.600 -0.183 0.000 1.604 312 K CA 0.435 56.661 56.287 -0.101 0.000 1.249 312 K CB 0.810 33.286 32.500 -0.040 0.000 2.455 312 K HN -0.006 nan 8.250 nan 0.000 0.543 313 T N -1.254 113.202 114.554 -0.163 0.000 2.841 313 T HA 0.385 4.735 4.350 0.001 0.000 0.296 313 T C 0.614 175.207 174.700 -0.179 0.000 1.166 313 T CA -0.077 61.937 62.100 -0.144 0.000 1.007 313 T CB 1.636 70.459 68.868 -0.074 0.000 1.253 313 T HN 0.423 nan 8.240 nan 0.000 0.511 314 G N 0.472 109.175 108.800 -0.161 0.000 2.501 314 G HA2 -0.076 3.884 3.960 0.001 0.000 0.220 314 G HA3 -0.076 3.884 3.960 0.001 0.000 0.220 314 G C 1.341 176.172 174.900 -0.114 0.000 1.114 314 G CA 0.656 45.663 45.100 -0.155 0.000 0.757 314 G HN 0.709 nan 8.290 nan 0.000 0.559 315 I N 0.609 121.124 120.570 -0.092 0.000 2.202 315 I HA -0.141 4.029 4.170 0.001 0.000 0.242 315 I C 2.914 178.969 176.117 -0.104 0.000 1.091 315 I CA 1.420 62.683 61.300 -0.062 0.000 1.368 315 I CB -0.569 37.412 38.000 -0.031 0.000 1.058 315 I HN 0.054 nan 8.210 nan 0.000 0.410 316 T N 0.930 115.397 114.554 -0.144 0.000 2.833 316 T HA -0.132 4.219 4.350 0.001 0.000 0.269 316 T C 2.037 176.528 174.700 -0.348 0.000 1.054 316 T CA 1.334 63.293 62.100 -0.235 0.000 1.135 316 T CB -0.285 68.473 68.868 -0.183 0.000 0.869 316 T HN 0.467 nan 8.240 nan 0.000 0.466 317 A N 1.483 124.118 122.820 -0.308 0.000 1.933 317 A HA 0.153 4.473 4.320 0.001 0.000 0.218 317 A C 2.656 180.164 177.584 -0.125 0.000 1.175 317 A CA 1.746 53.568 52.037 -0.358 0.000 0.628 317 A CB -1.060 17.677 19.000 -0.440 0.000 0.814 317 A HN 0.507 nan 8.150 nan 0.000 0.444 318 A N -0.195 122.588 122.820 -0.061 0.000 1.933 318 A HA 0.152 4.472 4.320 0.001 0.000 0.218 318 A C 2.462 180.089 177.584 0.071 0.000 1.175 318 A CA 2.059 54.133 52.037 0.063 0.000 0.628 318 A CB -0.877 18.159 19.000 0.061 0.000 0.814 318 A HN 1.009 nan 8.150 nan 0.000 0.444 319 A N -0.158 122.594 122.820 -0.114 0.000 1.898 319 A HA 0.226 4.546 4.320 0.001 0.000 0.216 319 A C 2.514 179.952 177.584 -0.243 0.000 1.181 319 A CA 1.865 53.796 52.037 -0.176 0.000 0.620 319 A CB -1.055 17.762 19.000 -0.304 0.000 0.819 319 A HN 1.062 nan 8.150 nan 0.000 0.442 320 A N 0.007 122.503 122.820 -0.538 0.000 1.917 320 A HA -0.219 4.101 4.320 0.001 0.000 0.219 320 A C 2.262 179.906 177.584 0.099 0.000 1.182 320 A CA 1.691 53.540 52.037 -0.313 0.000 0.633 320 A CB -0.503 18.338 19.000 -0.264 0.000 0.819 320 A HN 0.566 nan 8.150 nan 0.000 0.448 321 R N -1.461 119.107 120.500 0.114 0.000 2.073 321 R HA -0.101 4.240 4.340 0.001 0.000 0.234 321 R C 2.206 178.503 176.300 -0.005 0.000 1.134 321 R CA 1.468 57.616 56.100 0.080 0.000 0.952 321 R CB -0.603 29.739 30.300 0.072 0.000 0.850 321 R HN 0.693 nan 8.270 nan 0.000 0.433 322 H N -0.725 118.403 119.070 0.097 0.000 2.357 322 H HA -0.136 4.420 4.556 0.000 0.000 0.301 322 H C 2.002 177.407 175.328 0.127 0.000 1.082 322 H CA 1.549 57.680 56.048 0.139 0.000 1.342 322 H CB -0.220 29.636 29.762 0.156 0.000 1.389 322 H HN 0.143 nan 8.280 nan 0.000 0.511 323 F N 1.380 121.404 119.950 0.123 0.000 2.146 323 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 323 F C 2.588 178.436 175.800 0.079 0.000 1.096 323 F CA 1.343 59.404 58.000 0.102 0.000 1.275 323 F CB -0.541 38.581 39.000 0.204 0.000 1.008 323 F HN 0.051 nan 8.300 nan 0.000 0.480 324 G N 0.179 109.064 108.800 0.142 0.000 2.450 324 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 324 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 324 G C 1.594 176.431 174.900 -0.104 0.000 1.130 324 G CA 1.048 46.163 45.100 0.025 0.000 0.760 324 G HN 0.460 nan 8.290 nan 0.000 0.557 325 I N 0.058 120.549 120.570 -0.132 0.000 3.111 325 I HA 0.099 4.270 4.170 0.001 0.000 0.272 325 I C 2.094 178.105 176.117 -0.176 0.000 1.268 325 I CA 0.460 61.645 61.300 -0.191 0.000 1.467 325 I CB 0.477 38.285 38.000 -0.320 0.000 1.087 325 I HN 0.018 nan 8.210 nan 0.000 0.467 326 V N -0.942 118.859 119.914 -0.188 0.000 3.263 326 V HA 0.027 4.147 4.120 0.001 0.000 0.248 326 V C 1.038 177.005 176.094 -0.211 0.000 1.145 326 V CA 0.333 62.531 62.300 -0.169 0.000 1.107 326 V CB 0.296 32.014 31.823 -0.175 0.000 0.797 326 V HN 0.464 nan 8.190 nan 0.000 0.467 327 C N 3.145 122.225 119.300 -0.366 0.000 2.400 327 C HA 0.190 4.650 4.460 0.001 0.000 0.457 327 C C 2.129 176.995 174.990 -0.206 0.000 1.020 327 C CA -0.519 58.265 59.018 -0.389 0.000 1.258 327 C CB -1.887 25.530 27.740 -0.538 0.000 1.532 327 C HN 0.708 nan 8.230 nan 0.000 0.537 328 H N 3.087 122.070 119.070 -0.144 0.000 2.546 328 H HA -0.072 4.485 4.556 0.001 0.000 0.277 328 H C 1.647 176.936 175.328 -0.066 0.000 1.004 328 H CA 1.506 57.496 56.048 -0.097 0.000 1.231 328 H CB -0.395 29.319 29.762 -0.080 0.000 1.382 328 H HN 0.810 nan 8.280 nan 0.000 0.580 329 I N -0.774 119.449 120.570 -0.578 0.000 3.111 329 I HA 0.109 4.279 4.170 0.001 0.000 0.272 329 I C -0.030 176.008 176.117 -0.133 0.000 1.268 329 I CA 0.019 61.121 61.300 -0.330 0.000 1.467 329 I CB 0.064 37.875 38.000 -0.314 0.000 1.087 329 I HN -0.080 nan 8.210 nan 0.000 0.467 330 S N 1.436 117.073 115.700 -0.106 0.000 2.433 330 S HA 0.177 4.647 4.470 0.001 0.000 0.310 330 S C 0.793 175.361 174.600 -0.053 0.000 1.097 330 S CA -0.553 57.635 58.200 -0.020 0.000 1.103 330 S CB 1.929 65.147 63.200 0.031 0.000 0.992 330 S HN 0.379 nan 8.310 nan 0.000 0.469 331 E N 2.616 122.771 120.200 -0.076 0.000 2.077 331 E HA -0.118 4.233 4.350 0.001 0.000 0.193 331 E C -0.672 175.651 176.600 -0.461 0.000 0.989 331 E CA 1.435 57.644 56.400 -0.319 0.000 0.800 331 E CB 0.156 29.593 29.700 -0.438 0.000 0.746 331 E HN 0.688 nan 8.360 nan 0.000 0.452 332 Y N -1.108 119.230 120.300 0.063 0.000 2.602 332 Y HA 0.443 4.993 4.550 0.000 0.000 0.342 332 Y C -0.179 175.764 175.900 0.073 0.000 1.029 332 Y CA -1.259 56.864 58.100 0.038 0.000 1.080 332 Y CB 1.821 40.334 38.460 0.087 0.000 1.284 332 Y HN -0.145 nan 8.280 nan 0.000 0.485 333 V N -2.200 117.801 119.914 0.146 0.000 3.040 333 V HA 0.571 4.691 4.120 0.001 0.000 0.312 333 V C -0.575 175.328 176.094 -0.319 0.000 1.115 333 V CA -1.356 60.983 62.300 0.065 0.000 0.998 333 V CB 1.809 33.728 31.823 0.161 0.000 1.042 333 V HN 0.833 nan 8.190 nan 0.000 0.433 334 E N 0.987 120.932 120.200 -0.426 0.000 2.414 334 E HA 0.246 4.596 4.350 0.001 0.000 0.263 334 E C -1.844 174.578 176.600 -0.296 0.000 1.000 334 E CA -0.071 55.856 56.400 -0.787 0.000 0.914 334 E CB 0.565 30.077 29.700 -0.312 0.000 0.948 334 E HN 0.756 nan 8.360 nan 0.000 0.444 335 Y N 4.178 124.193 120.300 -0.475 0.000 2.396 335 Y HA 0.294 4.844 4.550 0.000 0.000 0.332 335 Y C -1.448 174.467 175.900 0.025 0.000 1.034 335 Y CA -1.156 56.827 58.100 -0.195 0.000 1.057 335 Y CB 1.281 39.596 38.460 -0.241 0.000 1.220 335 Y HN 0.516 nan 8.280 nan 0.000 0.440 336 L N 6.786 127.906 121.223 -0.172 0.000 2.255 336 L HA 0.394 4.734 4.340 0.001 0.000 0.289 336 L C -1.128 175.746 176.870 0.007 0.000 1.046 336 L CA -0.004 54.773 54.840 -0.107 0.000 0.816 336 L CB 0.036 41.774 42.059 -0.535 0.000 1.197 336 L HN 0.685 nan 8.230 nan 0.000 0.427 337 H N 6.241 125.531 119.070 0.368 0.000 2.472 337 H HA 0.379 4.935 4.556 0.000 0.000 0.338 337 H C -2.071 173.321 175.328 0.107 0.000 1.133 337 H CA -1.852 54.396 56.048 0.334 0.000 1.216 337 H CB 2.308 32.327 29.762 0.429 0.000 1.497 337 H HN 0.445 nan 8.280 nan 0.000 0.500 338 P HA -0.149 nan 4.420 nan 0.000 0.218 338 P C 0.811 178.073 177.300 -0.063 0.000 1.146 338 P CA 1.115 64.123 63.100 -0.153 0.000 0.813 338 P CB 0.383 31.912 31.700 -0.286 0.000 0.778 339 D N -1.926 118.466 120.400 -0.013 0.000 2.221 339 D HA -0.117 4.523 4.640 0.001 0.000 0.204 339 D C 1.025 177.071 176.300 -0.423 0.000 0.982 339 D CA 1.144 54.911 54.000 -0.388 0.000 0.857 339 D CB -0.368 39.886 40.800 -0.910 0.000 0.934 339 D HN 0.267 nan 8.370 nan 0.000 0.475 340 F N -2.208 117.866 119.950 0.206 0.000 2.706 340 F HA 0.253 4.781 4.527 0.001 0.000 0.313 340 F C 0.413 176.440 175.800 0.378 0.000 1.096 340 F CA -0.636 57.509 58.000 0.242 0.000 1.219 340 F CB 0.392 39.551 39.000 0.264 0.000 1.051 340 F HN -0.091 nan 8.300 nan 0.000 0.568 341 W N 0.882 122.275 121.300 0.154 0.000 3.042 341 W HA 0.256 4.917 4.660 0.002 0.000 0.337 341 W C -0.735 175.786 176.519 0.003 0.000 1.086 341 W CA -0.545 56.855 57.345 0.091 0.000 1.236 341 W CB 1.491 30.931 29.460 -0.035 0.000 1.381 341 W HN -0.245 nan 8.180 nan 0.000 0.472 342 N N 2.504 120.840 118.700 -0.607 0.000 2.279 342 N HA 0.152 4.893 4.740 0.001 0.000 0.226 342 N C 0.792 175.908 175.510 -0.658 0.000 1.126 342 N CA -0.020 52.716 53.050 -0.523 0.000 0.846 342 N CB 0.558 38.838 38.487 -0.345 0.000 1.050 342 N HN 0.434 nan 8.380 nan 0.000 0.502 343 G N -0.736 107.435 108.800 -1.048 0.000 2.391 343 G HA2 -0.098 3.862 3.960 0.001 0.000 0.234 343 G HA3 -0.098 3.862 3.960 0.001 0.000 0.234 343 G C 0.978 175.757 174.900 -0.201 0.000 1.284 343 G CA -0.085 44.754 45.100 -0.435 0.000 0.873 343 G HN 0.129 nan 8.290 nan 0.000 0.549 344 T N 2.324 116.814 114.554 -0.107 0.000 2.746 344 T HA -0.117 4.233 4.350 0.001 0.000 0.267 344 T C 2.510 177.125 174.700 -0.143 0.000 1.039 344 T CA 1.003 63.046 62.100 -0.095 0.000 1.142 344 T CB -0.179 68.697 68.868 0.014 0.000 0.866 344 T HN 0.329 nan 8.240 nan 0.000 0.444 345 L N 0.609 121.800 121.223 -0.054 0.000 2.056 345 L HA -0.087 4.254 4.340 0.001 0.000 0.207 345 L C 2.894 179.680 176.870 -0.140 0.000 1.078 345 L CA 1.209 56.004 54.840 -0.075 0.000 0.749 345 L CB -1.124 40.951 42.059 0.027 0.000 0.901 345 L HN 0.291 nan 8.230 nan 0.000 0.433 346 T N -0.847 113.649 114.554 -0.097 0.000 2.759 346 T HA -0.204 4.147 4.350 0.001 0.000 0.269 346 T C 1.877 176.473 174.700 -0.173 0.000 1.042 346 T CA 1.190 63.219 62.100 -0.119 0.000 1.140 346 T CB -0.074 68.786 68.868 -0.013 0.000 0.864 346 T HN 0.318 nan 8.240 nan 0.000 0.455 347 Q N 0.149 119.830 119.800 -0.199 0.000 2.302 347 Q HA 0.140 4.480 4.340 0.001 0.000 0.202 347 Q C 1.972 177.806 176.000 -0.276 0.000 0.936 347 Q CA 0.865 56.538 55.803 -0.217 0.000 0.886 347 Q CB 0.198 28.816 28.738 -0.201 0.000 0.986 347 Q HN 0.630 nan 8.270 nan 0.000 0.487 348 Q N -0.937 118.621 119.800 -0.404 0.000 2.404 348 Q HA 0.103 4.443 4.340 0.001 0.000 0.262 348 Q C 1.774 177.374 176.000 -0.666 0.000 0.846 348 Q CA -0.163 55.269 55.803 -0.620 0.000 0.978 348 Q CB 0.342 28.470 28.738 -1.016 0.000 1.156 348 Q HN 0.090 nan 8.270 nan 0.000 0.548 349 L N 1.724 122.629 121.223 -0.529 0.000 2.083 349 L HA -0.050 4.291 4.340 0.001 0.000 0.209 349 L C 0.896 177.676 176.870 -0.151 0.000 1.083 349 L CA 1.556 56.242 54.840 -0.256 0.000 0.752 349 L CB -0.150 41.856 42.059 -0.088 0.000 0.899 349 L HN 0.165 nan 8.230 nan 0.000 0.433 350 T N -2.353 112.105 114.554 -0.161 0.000 2.932 350 T HA 0.633 4.984 4.350 0.001 0.000 0.289 350 T C -0.435 174.197 174.700 -0.114 0.000 1.039 350 T CA -0.807 61.228 62.100 -0.109 0.000 1.024 350 T CB 1.831 70.645 68.868 -0.091 0.000 1.090 350 T HN 0.035 nan 8.240 nan 0.000 0.496 351 L N 1.169 122.346 121.223 -0.076 0.000 2.319 351 L HA 0.568 4.908 4.340 0.001 0.000 0.267 351 L C 0.932 177.775 176.870 -0.045 0.000 1.011 351 L CA -1.138 53.662 54.840 -0.067 0.000 0.818 351 L CB 1.266 43.294 42.059 -0.051 0.000 1.316 351 L HN 1.038 nan 8.230 nan 0.000 0.432 352 N N 1.006 119.680 118.700 -0.042 0.000 2.740 352 N HA -0.152 4.589 4.740 0.001 0.000 0.248 352 N C -0.469 175.032 175.510 -0.014 0.000 1.062 352 N CA -0.086 52.951 53.050 -0.022 0.000 0.704 352 N CB -0.129 38.353 38.487 -0.007 0.000 0.968 352 N HN 0.607 nan 8.380 nan 0.000 0.547 353 E N 1.336 121.513 120.200 -0.037 0.000 2.417 353 E HA 0.071 4.422 4.350 0.001 0.000 0.261 353 E C -1.838 174.780 176.600 0.030 0.000 1.000 353 E CA -0.806 55.577 56.400 -0.027 0.000 0.919 353 E CB 0.337 29.961 29.700 -0.128 0.000 0.955 353 E HN 0.332 nan 8.360 nan 0.000 0.455 354 P HA -0.036 nan 4.420 nan 0.000 0.264 354 P C -0.114 177.284 177.300 0.164 0.000 1.183 354 P CA 0.093 63.247 63.100 0.091 0.000 0.763 354 P CB 0.496 32.244 31.700 0.080 0.000 0.807 355 K N 3.210 123.664 120.400 0.091 0.000 2.202 355 K HA 0.245 4.565 4.320 0.001 0.000 0.264 355 K C -0.152 176.433 176.600 -0.026 0.000 1.010 355 K CA -0.305 56.018 56.287 0.060 0.000 0.940 355 K CB 0.031 32.532 32.500 0.002 0.000 0.983 355 K HN 0.337 nan 8.250 nan 0.000 0.475 356 I N 5.230 125.687 120.570 -0.189 0.000 2.379 356 I HA 0.179 4.350 4.170 0.001 0.000 0.290 356 I C -0.279 175.759 176.117 -0.132 0.000 1.063 356 I CA 0.029 61.193 61.300 -0.226 0.000 1.351 356 I CB 0.279 37.986 38.000 -0.489 0.000 1.410 356 I HN 0.413 nan 8.210 nan 0.000 0.505 357 I N 6.287 126.817 120.570 -0.067 0.000 2.448 357 I HA 0.186 4.356 4.170 0.001 0.000 0.281 357 I C -0.188 175.915 176.117 -0.024 0.000 1.027 357 I CA -0.319 60.954 61.300 -0.045 0.000 1.111 357 I CB 1.241 39.221 38.000 -0.033 0.000 1.236 357 I HN 0.589 nan 8.210 nan 0.000 0.452 358 D N 5.181 125.569 120.400 -0.020 0.000 2.772 358 D HA -0.187 4.453 4.640 0.001 0.000 0.233 358 D C 1.138 177.453 176.300 0.024 0.000 1.143 358 D CA 1.687 55.687 54.000 -0.001 0.000 0.700 358 D CB -0.696 40.103 40.800 -0.002 0.000 1.076 358 D HN 1.108 nan 8.370 nan 0.000 0.430 359 G N -2.217 106.606 108.800 0.038 0.000 2.162 359 G HA2 -0.004 3.957 3.960 0.001 0.000 0.260 359 G HA3 -0.004 3.957 3.960 0.001 0.000 0.260 359 G C 0.422 175.406 174.900 0.140 0.000 0.976 359 G CA 0.833 46.010 45.100 0.129 0.000 0.655 359 G HN 1.405 nan 8.290 nan 0.000 0.533 360 A N -0.112 122.743 122.820 0.057 0.000 2.356 360 A HA 0.897 5.217 4.320 0.001 0.000 0.323 360 A C 0.017 177.594 177.584 -0.012 0.000 1.119 360 A CA -0.329 51.718 52.037 0.016 0.000 0.790 360 A CB 1.155 20.149 19.000 -0.011 0.000 1.273 360 A HN 1.614 nan 8.150 nan 0.000 0.452 361 I N -1.086 119.451 120.570 -0.054 0.000 2.498 361 I HA 0.552 4.722 4.170 0.001 0.000 0.290 361 I C -0.683 175.391 176.117 -0.072 0.000 1.032 361 I CA -0.679 60.580 61.300 -0.069 0.000 1.073 361 I CB 1.893 39.814 38.000 -0.132 0.000 1.251 361 I HN 0.436 nan 8.210 nan 0.000 0.426 362 E N 4.871 125.043 120.200 -0.046 0.000 2.414 362 E HA 0.156 4.506 4.350 0.001 0.000 0.263 362 E C -0.625 175.936 176.600 -0.065 0.000 1.000 362 E CA -0.066 56.303 56.400 -0.051 0.000 0.914 362 E CB 1.803 31.488 29.700 -0.024 0.000 0.948 362 E HN 0.497 nan 8.360 nan 0.000 0.444 363 V N 3.679 123.525 119.914 -0.114 0.000 2.333 363 V HA 0.092 4.212 4.120 0.001 0.000 0.274 363 V C 0.683 176.736 176.094 -0.068 0.000 1.028 363 V CA -0.644 61.558 62.300 -0.164 0.000 0.851 363 V CB 0.878 32.499 31.823 -0.336 0.000 1.000 363 V HN 0.674 nan 8.190 nan 0.000 0.456 364 S N 2.767 118.479 115.700 0.021 0.000 2.593 364 S HA 0.121 4.591 4.470 0.001 0.000 0.269 364 S C 0.710 175.437 174.600 0.212 0.000 1.334 364 S CA -0.133 58.127 58.200 0.099 0.000 1.015 364 S CB 0.811 64.070 63.200 0.097 0.000 0.912 364 S HN 0.876 nan 8.310 nan 0.000 0.541 365 D N -0.271 120.239 120.400 0.184 0.000 2.336 365 D HA 0.071 4.712 4.640 0.001 0.000 0.228 365 D C -0.184 176.186 176.300 0.117 0.000 1.120 365 D CA -0.320 53.796 54.000 0.193 0.000 0.839 365 D CB -0.052 40.837 40.800 0.149 0.000 0.932 365 D HN 0.422 nan 8.370 nan 0.000 0.509 366 K N 1.584 122.058 120.400 0.123 0.000 2.355 366 K HA 0.196 4.516 4.320 0.001 0.000 0.270 366 K C -2.381 174.256 176.600 0.061 0.000 1.003 366 K CA -1.311 55.024 56.287 0.080 0.000 0.957 366 K CB 0.493 33.040 32.500 0.077 0.000 0.939 366 K HN 0.044 nan 8.250 nan 0.000 0.482 367 P HA -0.008 nan 4.420 nan 0.000 0.269 367 P C 0.383 177.666 177.300 -0.028 0.000 1.215 367 P CA 0.333 63.425 63.100 -0.012 0.000 0.780 367 P CB 0.715 32.404 31.700 -0.019 0.000 0.898 368 G N 1.307 110.071 108.800 -0.059 0.000 2.547 368 G HA2 -0.299 3.662 3.960 0.001 0.000 0.271 368 G HA3 -0.299 3.662 3.960 0.001 0.000 0.271 368 G C 0.634 175.392 174.900 -0.237 0.000 1.209 368 G CA 0.130 45.176 45.100 -0.089 0.000 0.959 368 G HN 0.488 nan 8.290 nan 0.000 0.563 369 L N 2.072 123.178 121.223 -0.196 0.000 2.554 369 L HA 0.346 4.687 4.340 0.001 0.000 0.226 369 L C 2.251 179.128 176.870 0.011 0.000 1.137 369 L CA 0.921 55.607 54.840 -0.257 0.000 0.863 369 L CB -0.583 41.420 42.059 -0.093 0.000 0.985 369 L HN 2.042 nan 8.230 nan 0.000 0.451 370 G N 1.539 110.360 108.800 0.035 0.000 2.295 370 G HA2 -0.291 3.670 3.960 0.001 0.000 0.287 370 G HA3 -0.291 3.670 3.960 0.001 0.000 0.287 370 G C 0.070 175.017 174.900 0.078 0.000 1.055 370 G CA -0.066 45.089 45.100 0.092 0.000 0.922 370 G HN 0.305 nan 8.290 nan 0.000 0.503 371 I N -0.455 120.146 120.570 0.052 0.000 2.474 371 I HA 0.349 4.520 4.170 0.001 0.000 0.287 371 I C 0.680 176.821 176.117 0.040 0.000 1.048 371 I CA -0.232 61.096 61.300 0.046 0.000 1.383 371 I CB 1.411 39.441 38.000 0.049 0.000 1.412 371 I HN 0.139 nan 8.210 nan 0.000 0.531 372 E N 5.562 125.776 120.200 0.023 0.000 2.546 372 E HA 0.279 4.629 4.350 0.001 0.000 0.227 372 E C -1.006 175.591 176.600 -0.004 0.000 1.009 372 E CA -0.650 55.758 56.400 0.014 0.000 0.813 372 E CB 0.639 30.341 29.700 0.003 0.000 1.269 372 E HN 0.338 nan 8.360 nan 0.000 0.432 373 L N 2.843 124.070 121.223 0.007 0.000 2.426 373 L HA 0.246 4.586 4.340 0.001 0.000 0.271 373 L C -0.048 176.784 176.870 -0.064 0.000 1.169 373 L CA 0.096 54.916 54.840 -0.034 0.000 0.836 373 L CB 0.670 42.702 42.059 -0.044 0.000 1.112 373 L HN 0.297 nan 8.230 nan 0.000 0.465 374 N N 4.725 123.383 118.700 -0.070 0.000 2.663 374 N HA 0.102 4.843 4.740 0.001 0.000 0.250 374 N C 0.970 176.442 175.510 -0.063 0.000 1.129 374 N CA 0.188 53.211 53.050 -0.045 0.000 0.995 374 N CB 0.000 38.467 38.487 -0.033 0.000 1.324 374 N HN 0.743 nan 8.380 nan 0.000 0.512 375 I N 1.004 121.488 120.570 -0.143 0.000 2.226 375 I HA -0.203 3.968 4.170 0.001 0.000 0.245 375 I C 2.155 178.191 176.117 -0.134 0.000 1.100 375 I CA 0.813 61.948 61.300 -0.274 0.000 1.374 375 I CB 0.097 37.956 38.000 -0.235 0.000 1.057 375 I HN 0.447 nan 8.210 nan 0.000 0.413 376 E N 0.450 120.628 120.200 -0.036 0.000 2.085 376 E HA -0.256 4.094 4.350 0.001 0.000 0.194 376 E C 2.073 178.686 176.600 0.022 0.000 0.994 376 E CA 1.436 57.836 56.400 0.001 0.000 0.801 376 E CB -0.290 29.424 29.700 0.023 0.000 0.743 376 E HN 0.416 nan 8.360 nan 0.000 0.453 377 F N 1.092 120.993 119.950 -0.083 0.000 2.095 377 F HA -0.232 4.296 4.527 0.000 0.000 0.298 377 F C 2.266 178.022 175.800 -0.074 0.000 1.104 377 F CA 1.185 59.142 58.000 -0.071 0.000 1.232 377 F CB -0.344 38.611 39.000 -0.074 0.000 0.987 377 F HN -0.184 nan 8.300 nan 0.000 0.475 378 V N 0.442 120.311 119.914 -0.074 0.000 2.295 378 V HA -0.310 3.810 4.120 0.001 0.000 0.246 378 V C 2.201 178.209 176.094 -0.144 0.000 1.049 378 V CA 2.332 64.539 62.300 -0.155 0.000 1.024 378 V CB -0.824 30.884 31.823 -0.191 0.000 0.648 378 V HN 0.350 nan 8.190 nan 0.000 0.447 379 E N -0.375 119.765 120.200 -0.101 0.000 2.204 379 E HA -0.240 4.111 4.350 0.001 0.000 0.195 379 E C 2.311 178.864 176.600 -0.080 0.000 0.990 379 E CA 1.076 57.451 56.400 -0.042 0.000 0.821 379 E CB -0.088 29.611 29.700 -0.002 0.000 0.750 379 E HN 0.706 nan 8.360 nan 0.000 0.477 380 Q N 0.047 119.758 119.800 -0.148 0.000 2.008 380 Q HA -0.103 4.238 4.340 0.001 0.000 0.196 380 Q C 2.608 178.495 176.000 -0.188 0.000 0.973 380 Q CA 1.648 57.357 55.803 -0.157 0.000 0.826 380 Q CB -0.108 28.517 28.738 -0.188 0.000 0.894 380 Q HN 0.306 nan 8.270 nan 0.000 0.439 381 V N -0.940 118.785 119.914 -0.315 0.000 2.626 381 V HA -0.154 3.966 4.120 0.001 0.000 0.252 381 V C 2.198 178.206 176.094 -0.144 0.000 1.067 381 V CA 1.945 64.081 62.300 -0.274 0.000 1.081 381 V CB -1.245 30.322 31.823 -0.426 0.000 0.686 381 V HN 0.482 nan 8.190 nan 0.000 0.468 382 T N -3.219 111.268 114.554 -0.111 0.000 3.044 382 T HA 0.368 4.718 4.350 0.001 0.000 0.255 382 T C 1.888 176.572 174.700 -0.027 0.000 1.073 382 T CA 1.263 63.337 62.100 -0.043 0.000 1.125 382 T CB 0.222 69.088 68.868 -0.003 0.000 0.908 382 T HN 1.578 nan 8.240 nan 0.000 0.480 383 G N 0.375 109.153 108.800 -0.038 0.000 2.205 383 G HA2 -0.177 3.783 3.960 0.001 0.000 0.261 383 G HA3 -0.177 3.783 3.960 0.001 0.000 0.261 383 G C 0.148 175.046 174.900 -0.004 0.000 0.980 383 G CA 0.890 45.976 45.100 -0.023 0.000 0.632 383 G HN 1.288 nan 8.290 nan 0.000 0.533 384 H N 0.721 119.797 119.070 0.009 0.000 2.595 384 H HA 0.838 5.394 4.556 0.001 0.000 0.346 384 H C 0.620 175.975 175.328 0.046 0.000 1.181 384 H CA 0.038 56.100 56.048 0.022 0.000 1.242 384 H CB 0.840 30.616 29.762 0.022 0.000 1.652 384 H HN 0.540 nan 8.280 nan 0.000 0.548 385 K N 0.779 121.205 120.400 0.043 0.000 2.126 385 K HA 0.465 4.785 4.320 0.001 0.000 0.257 385 K C -1.179 175.482 176.600 0.100 0.000 1.007 385 K CA -0.442 55.887 56.287 0.070 0.000 0.928 385 K CB 1.229 33.754 32.500 0.042 0.000 1.013 385 K HN 0.557 nan 8.250 nan 0.000 0.473 386 F N 0.000 119.927 119.950 -0.038 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 -0.069 0.000 1.383 386 F CB 0.000 38.960 39.000 -0.067 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574