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 3izr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MATQTRPLVS VKALEGDMAT DNSSSLALAE VFRAPLRPDV VRFVHRLLSC DATA SEQUENCE NKRQPYAVSR RAGHQTSAES WGTGRAVSRI PRVPGGGTHR AGQGAFGNMC DATA SEQUENCE RGGRMFAPTK TWRKWHRRVN VHLRRVAVAS ALAATSVPSL VLARGHRIET DATA SEQUENCE VPELPLVISD SAESIEKTSQ AIKILKQVGA YADAEKAKDS VGIRPGKGKM DATA SEQUENCE RNRRYINRKG PLIVYGTEGS KIVKAFRNLP GVDVANVERL NLLDLAPGGH DATA SEQUENCE LGRFVIWTES AFKKLEEVYX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVQSVVKPL NKEVKRREKR KNPLKNVAAV LKLNPYFGTA RKMATLAEAA DATA SEQUENCE RIKARKEKLD SKRTKLSPEE AAKVKAAGKA WYKTMISDSD YAEFDNFSKW DATA SEQUENCE LGVTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 0.909 123.731 122.820 0.002 0.000 2.540 2 A HA 0.688 5.008 4.320 0.000 0.000 0.239 2 A C 1.147 178.733 177.584 0.003 0.000 1.061 2 A CA 2.182 54.221 52.037 0.003 0.000 0.758 2 A CB -0.813 nan 19.000 nan 0.000 0.991 2 A HN 3.032 nan 8.150 nan 0.000 0.502 3 T N -1.323 113.233 114.554 0.004 0.000 5.075 3 T HA 0.413 4.763 4.350 0.000 0.000 0.268 3 T C 0.959 175.664 174.700 0.008 0.000 2.128 3 T CA 1.312 63.415 62.100 0.005 0.000 3.428 3 T CB -1.625 nan 68.868 nan 0.000 0.464 3 T HN 2.087 nan 8.240 nan 0.000 0.786 4 Q N 1.297 121.101 119.800 0.007 0.000 2.428 4 Q HA 0.633 4.973 4.340 0.000 0.000 0.276 4 Q C 0.914 176.920 176.000 0.010 0.000 1.059 4 Q CA 1.408 57.215 55.803 0.007 0.000 0.923 4 Q CB -1.226 nan 28.738 nan 0.000 1.283 4 Q HN 1.826 nan 8.270 nan 0.000 0.447 5 T N 0.600 115.159 114.554 0.009 0.000 2.865 5 T HA 0.588 4.938 4.350 0.000 0.000 0.302 5 T C 0.165 174.872 174.700 0.012 0.000 1.078 5 T CA -0.254 61.850 62.100 0.008 0.000 0.942 5 T CB 0.411 nan 68.868 nan 0.000 1.387 5 T HN 0.536 nan 8.240 nan 0.000 0.557 6 R N 2.277 122.784 120.500 0.012 0.000 2.205 6 R HA 0.402 4.742 4.340 0.000 0.000 0.342 6 R C -1.878 174.426 176.300 0.007 0.000 1.058 6 R CA -1.472 54.639 56.100 0.017 0.000 0.904 6 R CB 0.478 30.789 30.300 0.018 0.000 1.089 6 R HN 0.548 nan 8.270 nan 0.000 0.471 7 P HA 0.079 nan 4.420 nan 0.000 0.271 7 P C -0.708 176.571 177.300 -0.034 0.000 1.233 7 P CA -0.279 62.813 63.100 -0.013 0.000 0.789 7 P CB 0.593 32.287 31.700 -0.011 0.000 0.951 8 L N -1.240 119.946 121.223 -0.062 0.000 2.323 8 L HA 0.724 5.065 4.340 0.000 0.000 0.265 8 L C -0.722 176.056 176.870 -0.153 0.000 1.012 8 L CA -1.286 53.492 54.840 -0.102 0.000 0.820 8 L CB 0.977 42.987 42.059 -0.081 0.000 1.334 8 L HN 0.065 nan 8.230 nan 0.000 0.427 9 V N 0.423 120.191 119.914 -0.244 0.000 2.680 9 V HA 0.538 4.658 4.120 0.000 0.000 0.309 9 V C 0.295 176.255 176.094 -0.224 0.000 1.052 9 V CA -0.407 61.730 62.300 -0.272 0.000 0.908 9 V CB 1.833 33.386 31.823 -0.449 0.000 1.001 9 V HN 0.907 nan 8.190 nan 0.000 0.431 10 S N 2.879 118.489 115.700 -0.151 0.000 2.410 10 S HA 0.419 4.889 4.470 0.000 0.000 0.304 10 S C -0.072 174.468 174.600 -0.100 0.000 1.095 10 S CA -0.460 57.675 58.200 -0.109 0.000 1.089 10 S CB 1.122 64.282 63.200 -0.067 0.000 0.968 10 S HN 0.493 nan 8.310 nan 0.000 0.480 11 V N 4.029 123.881 119.914 -0.104 0.000 2.763 11 V HA 0.132 4.252 4.120 0.000 0.000 0.306 11 V C 0.275 176.347 176.094 -0.037 0.000 1.059 11 V CA 0.103 62.356 62.300 -0.077 0.000 1.138 11 V CB 0.167 31.946 31.823 -0.073 0.000 0.940 11 V HN 0.568 nan 8.190 nan 0.000 0.489 12 K N 3.096 123.486 120.400 -0.016 0.000 2.292 12 K HA 0.731 5.051 4.320 0.000 0.000 0.257 12 K C -0.089 176.522 176.600 0.018 0.000 0.940 12 K CA -0.149 56.141 56.287 0.005 0.000 0.811 12 K CB 1.786 34.298 32.500 0.019 0.000 1.120 12 K HN 0.869 nan 8.250 nan 0.000 0.428 13 A N 2.698 125.529 122.820 0.019 0.000 2.304 13 A HA 0.526 4.846 4.320 0.000 0.000 0.271 13 A C -0.002 177.602 177.584 0.033 0.000 1.091 13 A CA -0.095 51.959 52.037 0.029 0.000 0.812 13 A CB 0.247 19.261 19.000 0.023 0.000 1.056 13 A HN 0.655 nan 8.150 nan 0.000 0.489 14 L N -0.932 120.316 121.223 0.041 0.000 2.713 14 L HA 0.372 4.712 4.340 0.000 0.000 0.223 14 L C 0.673 177.565 176.870 0.037 0.000 1.040 14 L CA 0.566 55.435 54.840 0.048 0.000 0.894 14 L CB -0.106 41.996 42.059 0.071 0.000 1.361 14 L HN 0.562 nan 8.230 nan 0.000 0.490 15 E N -0.426 119.794 120.200 0.034 0.000 2.410 15 E HA 0.542 4.892 4.350 0.000 0.000 0.269 15 E C -0.421 176.193 176.600 0.022 0.000 0.937 15 E CA -0.218 56.195 56.400 0.023 0.000 0.793 15 E CB 1.774 31.484 29.700 0.018 0.000 1.314 15 E HN 0.003 nan 8.360 nan 0.000 0.447 16 G N -0.436 108.373 108.800 0.015 0.000 2.527 16 G HA2 0.405 4.365 3.960 0.000 0.000 0.279 16 G HA3 0.405 4.365 3.960 0.000 0.000 0.279 16 G C -0.215 174.695 174.900 0.017 0.000 1.374 16 G CA 0.688 45.797 45.100 0.015 0.000 1.053 16 G HN 0.609 nan 8.290 nan 0.000 0.539 17 D N -4.562 115.847 120.400 0.015 0.000 2.652 17 D HA 0.792 5.432 4.640 0.000 0.000 0.285 17 D C 0.526 176.834 176.300 0.013 0.000 1.173 17 D CA 0.460 54.467 54.000 0.012 0.000 0.981 17 D CB 1.300 nan 40.800 nan 0.000 1.440 17 D HN 1.502 nan 8.370 nan 0.000 0.485 18 M N -1.691 117.915 119.600 0.011 0.000 1.681 18 M HA 0.732 5.213 4.480 0.000 0.000 0.257 18 M C 1.980 178.284 176.300 0.008 0.000 0.989 18 M CA 1.725 57.031 55.300 0.010 0.000 0.992 18 M CB -0.811 nan 32.600 nan 0.000 1.904 18 M HN 1.635 nan 8.290 nan 0.000 0.692 19 A N -0.442 122.382 122.820 0.007 0.000 1.855 19 A HA 0.398 4.718 4.320 0.000 0.000 0.213 19 A C 2.335 179.923 177.584 0.006 0.000 1.195 19 A CA 4.029 56.070 52.037 0.007 0.000 0.610 19 A CB -0.835 nan 19.000 nan 0.000 0.837 19 A HN 2.514 nan 8.150 nan 0.000 0.444 20 T N -2.771 111.786 114.554 0.005 0.000 9.357 20 T HA -0.021 4.329 4.350 0.000 0.000 0.329 20 T C 1.277 175.979 174.700 0.003 0.000 1.977 20 T CA 1.888 63.991 62.100 0.004 0.000 3.278 20 T CB -2.876 nan 68.868 nan 0.000 1.837 20 T HN 1.859 nan 8.240 nan 0.000 0.682 21 D N 1.772 122.174 120.400 0.002 0.000 2.563 21 D HA 0.449 5.089 4.640 0.000 0.000 0.229 21 D C 0.848 177.149 176.300 0.002 0.000 1.159 21 D CA 1.225 55.227 54.000 0.002 0.000 0.869 21 D CB -0.228 nan 40.800 nan 0.000 1.203 21 D HN 1.323 nan 8.370 nan 0.000 0.478 22 N N -0.534 118.167 118.700 0.002 0.000 1.785 22 N HA 0.538 5.278 4.740 0.000 0.000 0.230 22 N C 0.132 175.640 175.510 -0.002 0.000 1.188 22 N CA 0.313 53.364 53.050 0.001 0.000 0.977 22 N CB 1.001 39.491 38.487 0.004 0.000 1.309 22 N HN 0.629 nan 8.380 nan 0.000 0.396 23 S N -2.809 112.888 115.700 -0.004 0.000 2.627 23 S HA 0.618 5.088 4.470 0.000 0.000 0.268 23 S C -2.142 172.449 174.600 -0.015 0.000 1.130 23 S CA -0.280 57.914 58.200 -0.010 0.000 0.819 23 S CB 0.476 63.670 63.200 -0.010 0.000 1.100 23 S HN 1.117 nan 8.310 nan 0.000 0.465 24 S N 0.380 116.065 115.700 -0.026 0.000 2.643 24 S HA 0.763 5.233 4.470 0.000 0.000 0.266 24 S C -1.339 173.229 174.600 -0.053 0.000 1.130 24 S CA -0.209 57.970 58.200 -0.035 0.000 0.817 24 S CB 0.865 64.043 63.200 -0.036 0.000 1.107 24 S HN 1.700 nan 8.310 nan 0.000 0.471 25 S N 0.334 115.998 115.700 -0.060 0.000 2.542 25 S HA 0.873 5.343 4.470 0.000 0.000 0.293 25 S C -1.172 173.371 174.600 -0.095 0.000 1.089 25 S CA -0.745 57.403 58.200 -0.087 0.000 0.961 25 S CB 1.476 64.630 63.200 -0.077 0.000 1.062 25 S HN 1.428 nan 8.310 nan 0.000 0.483 26 L N 1.596 122.731 121.223 -0.146 0.000 2.333 26 L HA 0.889 5.229 4.340 0.000 0.000 0.263 26 L C 0.027 176.809 176.870 -0.148 0.000 1.014 26 L CA -0.646 54.112 54.840 -0.137 0.000 0.820 26 L CB 1.704 43.658 42.059 -0.175 0.000 1.352 26 L HN 1.102 nan 8.230 nan 0.000 0.421 27 A N 2.685 125.467 122.820 -0.064 0.000 2.531 27 A HA 0.317 4.638 4.320 0.000 0.000 0.236 27 A C -0.443 177.150 177.584 0.014 0.000 1.062 27 A CA -0.011 52.015 52.037 -0.018 0.000 0.760 27 A CB -0.262 18.758 19.000 0.034 0.000 0.995 27 A HN 0.775 nan 8.150 nan 0.000 0.501 28 L N 2.884 124.123 121.223 0.027 0.000 2.313 28 L HA 0.535 4.875 4.340 0.000 0.000 0.282 28 L C 0.795 177.839 176.870 0.290 0.000 1.092 28 L CA 0.289 55.226 54.840 0.162 0.000 0.831 28 L CB 0.565 42.628 42.059 0.007 0.000 1.159 28 L HN 0.865 nan 8.230 nan 0.000 0.442 29 A N 3.886 126.980 122.820 0.457 0.000 2.531 29 A HA 0.049 4.369 4.320 0.000 0.000 0.236 29 A C 1.145 178.837 177.584 0.179 0.000 1.062 29 A CA 0.189 52.355 52.037 0.215 0.000 0.760 29 A CB 0.134 19.110 19.000 -0.041 0.000 0.995 29 A HN 0.917 nan 8.150 nan 0.000 0.501 30 E N 1.277 121.510 120.200 0.054 0.000 2.160 30 E HA -0.180 4.171 4.350 0.000 0.000 0.195 30 E C 1.693 178.283 176.600 -0.016 0.000 0.991 30 E CA 1.949 58.363 56.400 0.024 0.000 0.810 30 E CB -0.354 29.340 29.700 -0.010 0.000 0.742 30 E HN 0.756 nan 8.360 nan 0.000 0.466 31 V N -1.568 118.282 119.914 -0.107 0.000 2.594 31 V HA -0.193 3.927 4.120 0.000 0.000 0.253 31 V C 1.905 177.858 176.094 -0.235 0.000 1.069 31 V CA 1.603 63.769 62.300 -0.225 0.000 1.082 31 V CB -1.012 30.585 31.823 -0.375 0.000 0.680 31 V HN 0.170 nan 8.190 nan 0.000 0.469 32 F N 0.133 120.022 119.950 -0.102 0.000 2.604 32 F HA 0.191 4.718 4.527 0.000 0.000 0.298 32 F C 2.423 178.213 175.800 -0.016 0.000 1.131 32 F CA 0.990 58.962 58.000 -0.048 0.000 1.457 32 F CB -0.075 38.922 39.000 -0.006 0.000 1.095 32 F HN 0.026 nan 8.300 nan 0.000 0.574 33 R N 0.936 121.516 120.500 0.134 0.000 2.426 33 R HA 0.327 4.667 4.340 0.000 0.000 0.263 33 R C 0.208 176.523 176.300 0.025 0.000 0.961 33 R CA -0.087 56.059 56.100 0.077 0.000 1.086 33 R CB -0.314 30.024 30.300 0.063 0.000 1.186 33 R HN 0.116 nan 8.270 nan 0.000 0.537 34 A N 2.579 125.395 122.820 -0.007 0.000 2.445 34 A HA 0.279 4.599 4.320 0.000 0.000 0.242 34 A C -2.081 175.500 177.584 -0.005 0.000 1.075 34 A CA -0.933 51.085 52.037 -0.032 0.000 0.777 34 A CB -0.036 18.916 19.000 -0.080 0.000 1.013 34 A HN 0.167 nan 8.150 nan 0.000 0.493 35 P HA 0.224 nan 4.420 nan 0.000 0.279 35 P C -0.859 176.448 177.300 0.011 0.000 1.239 35 P CA -0.400 62.704 63.100 0.007 0.000 0.789 35 P CB 0.604 32.304 31.700 0.001 0.000 0.933 36 L N 3.186 124.426 121.223 0.028 0.000 2.456 36 L HA 0.232 4.572 4.340 0.000 0.000 0.277 36 L C 1.013 177.902 176.870 0.032 0.000 1.124 36 L CA 0.401 55.264 54.840 0.038 0.000 0.880 36 L CB -1.276 40.816 42.059 0.056 0.000 1.192 36 L HN 0.495 nan 8.230 nan 0.000 0.463 37 R N 7.280 127.798 120.500 0.030 0.000 2.312 37 R HA 0.403 4.743 4.340 0.000 0.000 0.310 37 R C -1.869 174.458 176.300 0.044 0.000 1.064 37 R CA -1.364 54.754 56.100 0.030 0.000 0.983 37 R CB 1.027 31.338 30.300 0.017 0.000 1.139 37 R HN 0.263 nan 8.270 nan 0.000 0.536 38 P HA -0.037 nan 4.420 nan 0.000 0.235 38 P C -0.067 177.266 177.300 0.055 0.000 1.177 38 P CA 0.621 63.746 63.100 0.043 0.000 0.785 38 P CB 0.396 32.107 31.700 0.017 0.000 0.885 39 D N 0.362 120.809 120.400 0.078 0.000 2.103 39 D HA -0.085 4.555 4.640 0.000 0.000 0.199 39 D C 1.861 178.302 176.300 0.235 0.000 0.978 39 D CA 0.853 54.936 54.000 0.139 0.000 0.829 39 D CB -0.933 39.938 40.800 0.119 0.000 0.981 39 D HN -0.019 nan 8.370 nan 0.000 0.464 40 V N 1.890 121.906 119.914 0.171 0.000 2.427 40 V HA -0.224 3.896 4.120 0.000 0.000 0.248 40 V C 3.025 179.222 176.094 0.171 0.000 1.051 40 V CA 1.702 64.099 62.300 0.163 0.000 1.048 40 V CB -0.359 31.504 31.823 0.067 0.000 0.666 40 V HN 0.318 nan 8.190 nan 0.000 0.456 41 V N 1.264 121.253 119.914 0.125 0.000 2.332 41 V HA -0.292 3.828 4.120 0.000 0.000 0.248 41 V C 2.524 178.702 176.094 0.139 0.000 1.055 41 V CA 2.446 64.817 62.300 0.118 0.000 1.038 41 V CB -1.114 30.762 31.823 0.089 0.000 0.651 41 V HN 0.691 nan 8.190 nan 0.000 0.450 42 R N -1.005 119.563 120.500 0.113 0.000 2.090 42 R HA -0.037 4.304 4.340 0.000 0.000 0.228 42 R C 2.110 178.416 176.300 0.009 0.000 1.110 42 R CA 1.722 57.848 56.100 0.043 0.000 0.973 42 R CB -0.849 29.429 30.300 -0.037 0.000 0.869 42 R HN 0.431 nan 8.270 nan 0.000 0.440 43 F N 1.954 121.951 119.950 0.078 0.000 2.113 43 F HA -0.143 4.385 4.527 0.000 0.000 0.297 43 F C 2.430 178.275 175.800 0.076 0.000 1.103 43 F CA 1.869 59.911 58.000 0.069 0.000 1.248 43 F CB -0.080 38.946 39.000 0.043 0.000 0.999 43 F HN -0.019 nan 8.300 nan 0.000 0.475 44 V N -2.563 117.506 119.914 0.258 0.000 3.129 44 V HA -0.123 3.997 4.120 0.000 0.000 0.259 44 V C 2.129 178.304 176.094 0.136 0.000 1.116 44 V CA 1.709 64.117 62.300 0.179 0.000 1.127 44 V CB -1.086 30.819 31.823 0.136 0.000 0.742 44 V HN 0.402 nan 8.190 nan 0.000 0.474 45 H N 1.418 120.526 119.070 0.062 0.000 2.293 45 H HA -0.071 4.485 4.556 0.000 0.000 0.300 45 H C 2.456 177.795 175.328 0.018 0.000 1.082 45 H CA 2.557 58.627 56.048 0.037 0.000 1.308 45 H CB -0.076 29.700 29.762 0.024 0.000 1.375 45 H HN 0.339 nan 8.280 nan 0.000 0.495 46 R N -0.053 120.462 120.500 0.025 0.000 2.103 46 R HA -0.154 4.186 4.340 0.000 0.000 0.242 46 R C 2.538 178.816 176.300 -0.037 0.000 1.142 46 R CA 1.817 57.884 56.100 -0.054 0.000 0.960 46 R CB -0.443 29.780 30.300 -0.130 0.000 0.858 46 R HN 0.367 nan 8.270 nan 0.000 0.439 47 L N 0.149 121.392 121.223 0.033 0.000 2.012 47 L HA -0.215 4.125 4.340 0.000 0.000 0.210 47 L C 2.441 179.321 176.870 0.015 0.000 1.073 47 L CA 0.943 55.815 54.840 0.054 0.000 0.748 47 L CB -0.578 41.540 42.059 0.099 0.000 0.891 47 L HN 0.174 nan 8.230 nan 0.000 0.431 48 L N -0.729 120.474 121.223 -0.034 0.000 2.072 48 L HA -0.084 4.256 4.340 0.000 0.000 0.205 48 L C 2.587 179.399 176.870 -0.096 0.000 1.079 48 L CA 1.621 56.432 54.840 -0.048 0.000 0.752 48 L CB -0.389 41.644 42.059 -0.043 0.000 0.906 48 L HN 0.069 nan 8.230 nan 0.000 0.436 49 S N -1.547 114.014 115.700 -0.232 0.000 2.355 49 S HA -0.179 4.291 4.470 0.000 0.000 0.222 49 S C 2.053 176.605 174.600 -0.079 0.000 1.031 49 S CA 1.386 59.458 58.200 -0.214 0.000 0.993 49 S CB -0.624 62.325 63.200 -0.418 0.000 0.859 49 S HN 0.593 nan 8.310 nan 0.000 0.453 50 C N 2.312 121.584 119.300 -0.046 0.000 2.429 50 C HA -0.002 4.458 4.460 0.000 0.000 0.277 50 C C 2.397 177.440 174.990 0.090 0.000 1.262 50 C CA 0.487 59.528 59.018 0.037 0.000 1.733 50 C CB -1.552 26.220 27.740 0.052 0.000 2.010 50 C HN 0.552 nan 8.230 nan 0.000 0.483 51 N N 0.774 119.527 118.700 0.087 0.000 2.453 51 N HA -0.091 4.649 4.740 0.000 0.000 0.183 51 N C 1.337 176.910 175.510 0.105 0.000 1.041 51 N CA 0.845 53.978 53.050 0.138 0.000 0.900 51 N CB -0.345 38.230 38.487 0.147 0.000 0.961 51 N HN 0.610 nan 8.380 nan 0.000 0.443 52 K N 0.722 121.148 120.400 0.044 0.000 2.570 52 K HA 0.116 4.436 4.320 0.000 0.000 0.210 52 K C -0.597 175.994 176.600 -0.014 0.000 1.048 52 K CA -0.292 56.002 56.287 0.011 0.000 1.167 52 K CB 0.205 32.703 32.500 -0.004 0.000 0.892 52 K HN -0.129 nan 8.250 nan 0.000 0.480 53 R N 1.075 121.555 120.500 -0.032 0.000 2.750 53 R HA 0.144 4.484 4.340 0.000 0.000 0.281 53 R C -0.743 175.465 176.300 -0.153 0.000 0.972 53 R CA -0.874 55.165 56.100 -0.103 0.000 0.912 53 R CB 0.985 31.180 30.300 -0.175 0.000 1.187 53 R HN 0.292 nan 8.270 nan 0.000 0.464 54 Q N 2.532 122.245 119.800 -0.145 0.000 2.361 54 Q HA 0.266 4.607 4.340 0.000 0.000 0.276 54 Q C -1.897 173.922 176.000 -0.302 0.000 1.022 54 Q CA -1.175 54.544 55.803 -0.141 0.000 0.898 54 Q CB 0.217 28.918 28.738 -0.061 0.000 1.246 54 Q HN 0.237 nan 8.270 nan 0.000 0.410 55 P HA 0.061 nan 4.420 nan 0.000 0.275 55 P C -1.568 175.701 177.300 -0.052 0.000 1.227 55 P CA -0.028 62.930 63.100 -0.236 0.000 0.781 55 P CB 0.212 32.015 31.700 0.171 0.000 0.906 56 Y N 0.238 120.548 120.300 0.017 0.000 2.609 56 Y HA 0.881 5.431 4.550 0.000 0.000 0.342 56 Y C -1.181 174.836 175.900 0.195 0.000 1.058 56 Y CA -1.639 56.495 58.100 0.057 0.000 1.055 56 Y CB 1.053 39.480 38.460 -0.056 0.000 1.292 56 Y HN 0.735 nan 8.280 nan 0.000 0.476 57 A N 0.613 123.622 122.820 0.316 0.000 2.566 57 A HA 0.628 4.948 4.320 0.000 0.000 0.290 57 A C -1.421 176.294 177.584 0.218 0.000 1.071 57 A CA -0.659 51.539 52.037 0.268 0.000 0.658 57 A CB 0.506 19.620 19.000 0.190 0.000 1.285 57 A HN 0.874 nan 8.150 nan 0.000 0.427 58 V N 0.849 120.873 119.914 0.183 0.000 3.332 58 V HA 0.282 4.402 4.120 0.000 0.000 0.305 58 V C 1.515 177.667 176.094 0.097 0.000 1.114 58 V CA 0.578 62.955 62.300 0.128 0.000 1.194 58 V CB 1.263 33.160 31.823 0.123 0.000 1.027 58 V HN 1.092 nan 8.190 nan 0.000 0.492 59 S N 1.376 117.113 115.700 0.061 0.000 2.558 59 S HA 0.076 4.546 4.470 0.000 0.000 0.288 59 S C 0.997 175.592 174.600 -0.008 0.000 1.318 59 S CA -0.243 57.973 58.200 0.027 0.000 1.056 59 S CB 0.153 63.356 63.200 0.005 0.000 0.853 59 S HN 0.631 nan 8.310 nan 0.000 0.505 60 R N 2.287 122.773 120.500 -0.022 0.000 2.317 60 R HA 0.279 4.619 4.340 0.000 0.000 0.208 60 R C 1.539 177.749 176.300 -0.150 0.000 0.914 60 R CA 0.313 56.396 56.100 -0.028 0.000 1.060 60 R CB 0.007 30.317 30.300 0.017 0.000 1.015 60 R HN 0.404 nan 8.270 nan 0.000 0.498 61 R N -0.129 120.229 120.500 -0.236 0.000 2.437 61 R HA 0.378 4.718 4.340 0.000 0.000 0.257 61 R C 0.569 176.486 176.300 -0.637 0.000 0.927 61 R CA 0.540 56.359 56.100 -0.470 0.000 1.078 61 R CB 0.259 30.418 30.300 -0.236 0.000 1.161 61 R HN 0.191 nan 8.270 nan 0.000 0.529 62 A N -0.468 122.158 122.820 -0.323 0.000 5.446 62 A HA -0.314 4.006 4.320 0.000 0.000 0.400 62 A C 1.438 179.007 177.584 -0.024 0.000 1.618 62 A CA 1.718 53.697 52.037 -0.097 0.000 0.995 62 A CB -1.658 17.376 19.000 0.056 0.000 1.496 62 A HN 0.468 nan 8.150 nan 0.000 0.479 63 G N -2.289 106.566 108.800 0.091 0.000 3.262 63 G HA2 0.355 4.315 3.960 0.000 0.000 0.228 63 G HA3 0.355 4.315 3.960 0.000 0.000 0.228 63 G C 0.729 175.740 174.900 0.185 0.000 1.197 63 G CA 0.995 46.157 45.100 0.105 0.000 0.819 63 G HN 0.846 nan 8.290 nan 0.000 0.531 64 H N -0.238 118.847 119.070 0.025 0.000 2.363 64 H HA 0.038 4.594 4.556 0.000 0.000 0.301 64 H C 1.317 176.652 175.328 0.012 0.000 1.074 64 H CA 0.502 56.561 56.048 0.019 0.000 1.354 64 H CB 0.381 30.123 29.762 -0.034 0.000 1.397 64 H HN 0.327 nan 8.280 nan 0.000 0.516 65 Q N 2.211 122.067 119.800 0.094 0.000 2.938 65 Q HA 0.066 4.406 4.340 0.000 0.000 0.343 65 Q C -0.436 175.600 176.000 0.059 0.000 1.185 65 Q CA -0.051 55.773 55.803 0.035 0.000 0.939 65 Q CB 0.069 28.796 28.738 -0.017 0.000 1.480 65 Q HN 0.337 nan 8.270 nan 0.000 0.442 66 T N -2.365 112.262 114.554 0.121 0.000 2.786 66 T HA 0.343 4.694 4.350 0.000 0.000 0.283 66 T C 0.226 175.029 174.700 0.172 0.000 0.992 66 T CA -0.796 61.367 62.100 0.105 0.000 0.954 66 T CB 1.688 70.607 68.868 0.085 0.000 0.934 66 T HN -0.031 nan 8.240 nan 0.000 0.440 67 S N 2.575 118.342 115.700 0.112 0.000 2.589 67 S HA 0.454 4.925 4.470 0.000 0.000 0.306 67 S C 0.346 174.993 174.600 0.078 0.000 1.221 67 S CA -0.707 57.570 58.200 0.128 0.000 1.159 67 S CB -0.558 62.678 63.200 0.059 0.000 0.990 67 S HN 1.079 nan 8.310 nan 0.000 0.514 68 A N 4.375 127.255 122.820 0.100 0.000 2.385 68 A HA 0.688 5.008 4.320 0.000 0.000 0.290 68 A C -0.368 177.027 177.584 -0.314 0.000 1.094 68 A CA -0.798 51.139 52.037 -0.167 0.000 0.729 68 A CB 1.197 20.049 19.000 -0.248 0.000 1.194 68 A HN 0.707 nan 8.150 nan 0.000 0.442 69 E N 0.710 120.742 120.200 -0.279 0.000 2.408 69 E HA 0.528 4.878 4.350 0.000 0.000 0.275 69 E C -0.918 175.500 176.600 -0.304 0.000 0.935 69 E CA -0.735 55.522 56.400 -0.239 0.000 0.775 69 E CB 2.334 31.968 29.700 -0.110 0.000 1.277 69 E HN 0.508 nan 8.360 nan 0.000 0.455 70 S N 0.077 115.644 115.700 -0.222 0.000 2.617 70 S HA 0.244 4.714 4.470 0.000 0.000 0.283 70 S C -0.116 174.420 174.600 -0.108 0.000 1.189 70 S CA -0.536 57.535 58.200 -0.214 0.000 1.036 70 S CB 0.435 63.569 63.200 -0.111 0.000 1.014 70 S HN 0.608 nan 8.310 nan 0.000 0.522 71 W N 2.528 123.804 121.300 -0.040 0.000 2.800 71 W HA 0.190 4.850 4.660 0.000 0.000 0.249 71 W C 1.890 178.395 176.519 -0.024 0.000 1.294 71 W CA -0.189 57.140 57.345 -0.027 0.000 1.402 71 W CB -0.179 29.266 29.460 -0.025 0.000 1.126 71 W HN 1.106 nan 8.180 nan 0.000 0.652 72 G N 0.340 109.242 108.800 0.171 0.000 4.766 72 G HA2 -0.375 3.585 3.960 0.000 0.000 0.314 72 G HA3 -0.375 3.585 3.960 0.000 0.000 0.314 72 G C 0.321 175.274 174.900 0.089 0.000 1.427 72 G CA 1.053 46.211 45.100 0.097 0.000 1.024 72 G HN 0.285 nan 8.290 nan 0.000 0.754 73 T N -1.852 112.752 114.554 0.083 0.000 2.711 73 T HA 0.639 4.989 4.350 0.000 0.000 0.302 73 T C 0.955 175.674 174.700 0.032 0.000 1.373 73 T CA 1.603 63.733 62.100 0.050 0.000 1.000 73 T CB 0.715 69.601 68.868 0.030 0.000 1.483 73 T HN 2.620 nan 8.240 nan 0.000 0.499 74 G N 1.594 110.398 108.800 0.007 0.000 2.143 74 G HA2 -0.140 3.820 3.960 0.000 0.000 0.249 74 G HA3 -0.140 3.820 3.960 0.000 0.000 0.249 74 G C -0.081 174.791 174.900 -0.047 0.000 0.981 74 G CA 0.438 45.526 45.100 -0.020 0.000 0.665 74 G HN 0.698 nan 8.290 nan 0.000 0.528 75 R N -0.989 119.494 120.500 -0.028 0.000 2.740 75 R HA 0.711 5.051 4.340 0.000 0.000 0.273 75 R C 0.169 176.470 176.300 0.000 0.000 0.998 75 R CA -0.371 55.701 56.100 -0.046 0.000 0.900 75 R CB 1.208 31.467 30.300 -0.068 0.000 1.223 75 R HN 0.669 nan 8.270 nan 0.000 0.466 76 A N 1.395 124.214 122.820 -0.001 0.000 2.916 76 A HA 0.373 4.693 4.320 0.000 0.000 0.254 76 A C -0.267 177.337 177.584 0.033 0.000 1.544 76 A CA -0.148 51.896 52.037 0.012 0.000 1.224 76 A CB -0.395 18.606 19.000 0.003 0.000 1.012 76 A HN 0.219 nan 8.150 nan 0.000 0.636 77 V N 0.912 120.861 119.914 0.057 0.000 2.569 77 V HA 0.280 4.400 4.120 0.000 0.000 0.301 77 V C 0.457 176.590 176.094 0.064 0.000 1.044 77 V CA -0.591 61.755 62.300 0.077 0.000 0.874 77 V CB 1.525 33.435 31.823 0.145 0.000 1.002 77 V HN 0.640 nan 8.190 nan 0.000 0.424 78 S N 3.864 119.585 115.700 0.035 0.000 2.561 78 S HA 0.023 4.494 4.470 0.000 0.000 0.294 78 S C 0.467 175.073 174.600 0.009 0.000 1.294 78 S CA -0.221 57.988 58.200 0.016 0.000 1.055 78 S CB 0.268 63.468 63.200 0.000 0.000 0.819 78 S HN 0.776 nan 8.310 nan 0.000 0.503 79 R N 2.411 122.913 120.500 0.004 0.000 3.641 79 R HA 0.144 4.484 4.340 0.000 0.000 0.189 79 R C -0.483 175.796 176.300 -0.035 0.000 1.706 79 R CA -0.117 55.982 56.100 -0.002 0.000 1.311 79 R CB -0.758 29.543 30.300 0.002 0.000 1.330 79 R HN 0.566 nan 8.270 nan 0.000 0.727 80 I N 3.047 123.578 120.570 -0.065 0.000 2.648 80 I HA 0.437 4.607 4.170 0.000 0.000 0.304 80 I C -1.926 174.083 176.117 -0.180 0.000 1.009 80 I CA -3.350 57.877 61.300 -0.120 0.000 1.114 80 I CB 1.060 38.986 38.000 -0.124 0.000 1.293 80 I HN 0.222 nan 8.210 nan 0.000 0.449 81 P HA 0.046 nan 4.420 nan 0.000 0.270 81 P C -0.755 176.323 177.300 -0.369 0.000 1.216 81 P CA 0.081 62.955 63.100 -0.377 0.000 0.788 81 P CB 0.512 31.831 31.700 -0.634 0.000 0.883 82 R N -0.034 120.228 120.500 -0.396 0.000 2.548 82 R HA 0.355 4.696 4.340 0.000 0.000 0.280 82 R C -0.560 175.539 176.300 -0.334 0.000 1.061 82 R CA -1.144 54.722 56.100 -0.391 0.000 0.915 82 R CB 1.621 31.541 30.300 -0.634 0.000 1.210 82 R HN 0.365 nan 8.270 nan 0.000 0.442 83 V N 0.538 120.316 119.914 -0.226 0.000 2.763 83 V HA 0.098 4.218 4.120 0.000 0.000 0.306 83 V C -1.790 174.199 176.094 -0.174 0.000 1.059 83 V CA -0.775 61.432 62.300 -0.154 0.000 1.138 83 V CB 0.358 32.130 31.823 -0.084 0.000 0.940 83 V HN 0.584 nan 8.190 nan 0.000 0.489 84 P HA 0.232 nan 4.420 nan 0.000 0.208 84 P C 0.906 178.149 177.300 -0.095 0.000 1.203 84 P CA 1.800 64.818 63.100 -0.136 0.000 0.920 84 P CB -0.035 31.622 31.700 -0.071 0.000 0.769 85 G N -2.701 106.090 108.800 -0.014 0.000 2.598 85 G HA2 0.150 4.110 3.960 0.000 0.000 0.221 85 G HA3 0.150 4.110 3.960 0.000 0.000 0.221 85 G C 0.099 175.003 174.900 0.005 0.000 1.019 85 G CA -0.322 44.770 45.100 -0.014 0.000 0.912 85 G HN 0.540 nan 8.290 nan 0.000 0.574 86 G N -0.509 108.310 108.800 0.031 0.000 2.384 86 G HA2 0.669 4.629 3.960 0.000 0.000 0.316 86 G HA3 0.669 4.629 3.960 0.000 0.000 0.316 86 G C 0.604 175.516 174.900 0.020 0.000 1.160 86 G CA -0.334 44.794 45.100 0.048 0.000 0.936 86 G HN 1.493 nan 8.290 nan 0.000 0.455 87 G N 1.220 110.014 108.800 -0.010 0.000 4.398 87 G HA2 0.345 4.305 3.960 0.000 0.000 0.224 87 G HA3 0.345 4.305 3.960 0.000 0.000 0.224 87 G C -0.028 174.801 174.900 -0.119 0.000 0.991 87 G CA 0.278 45.349 45.100 -0.049 0.000 1.262 87 G HN 1.168 nan 8.290 nan 0.000 0.704 88 T N -2.540 111.945 114.554 -0.114 0.000 2.907 88 T HA 0.537 4.887 4.350 0.000 0.000 0.292 88 T C -0.300 174.317 174.700 -0.138 0.000 1.043 88 T CA -0.826 61.185 62.100 -0.147 0.000 1.003 88 T CB 1.772 70.609 68.868 -0.051 0.000 1.084 88 T HN 0.081 nan 8.240 nan 0.000 0.483 89 H N 3.304 122.383 119.070 0.015 0.000 3.268 89 H HA 0.401 4.958 4.556 0.000 0.000 0.213 89 H C 0.828 176.163 175.328 0.012 0.000 1.858 89 H CA 0.116 56.172 56.048 0.013 0.000 1.386 89 H CB -0.807 28.962 29.762 0.011 0.000 1.734 89 H HN 0.771 nan 8.280 nan 0.000 0.612 90 R N -1.327 119.235 120.500 0.102 0.000 3.698 90 R HA 0.249 4.589 4.340 0.000 0.000 0.245 90 R C -1.443 174.879 176.300 0.036 0.000 0.833 90 R CA 0.030 56.168 56.100 0.064 0.000 0.749 90 R CB -0.600 29.736 30.300 0.061 0.000 1.474 90 R HN 0.119 nan 8.270 nan 0.000 0.474 91 A N 0.376 123.208 122.820 0.020 0.000 2.710 91 A HA 0.761 5.081 4.320 0.000 0.000 0.253 91 A C 0.757 178.348 177.584 0.011 0.000 1.658 91 A CA -0.385 51.662 52.037 0.015 0.000 0.851 91 A CB -0.786 18.217 19.000 0.005 0.000 1.658 91 A HN 1.343 nan 8.150 nan 0.000 0.585 92 G N -0.663 108.138 108.800 0.001 0.000 2.365 92 G HA2 0.394 4.354 3.960 0.000 0.000 0.249 92 G HA3 0.394 4.354 3.960 0.000 0.000 0.249 92 G C -0.051 174.831 174.900 -0.029 0.000 1.288 92 G CA -0.227 44.868 45.100 -0.008 0.000 0.887 92 G HN 0.593 nan 8.290 nan 0.000 0.524 93 Q N 1.677 121.456 119.800 -0.034 0.000 2.641 93 Q HA 0.383 4.723 4.340 0.000 0.000 0.225 93 Q C 1.000 176.919 176.000 -0.136 0.000 1.309 93 Q CA 0.538 56.291 55.803 -0.083 0.000 0.935 93 Q CB -0.157 28.539 28.738 -0.071 0.000 1.557 93 Q HN 1.078 nan 8.270 nan 0.000 0.563 94 G N 2.157 110.876 108.800 -0.134 0.000 2.880 94 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 94 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 94 G C -0.081 174.725 174.900 -0.156 0.000 1.505 94 G CA -0.450 44.550 45.100 -0.167 0.000 1.057 94 G HN 1.173 nan 8.290 nan 0.000 0.599 95 A N 0.636 123.366 122.820 -0.151 0.000 2.876 95 A HA 0.237 4.557 4.320 0.000 0.000 0.871 95 A C 0.604 177.960 177.584 -0.379 0.000 2.032 95 A CA 1.699 53.634 52.037 -0.170 0.000 2.400 95 A CB -0.685 18.279 19.000 -0.060 0.000 1.413 95 A HN 2.296 nan 8.150 nan 0.000 0.632 96 F N -0.078 119.832 119.950 -0.067 0.000 2.494 96 F HA 0.565 5.092 4.527 0.000 0.000 0.351 96 F C 0.982 176.720 175.800 -0.102 0.000 1.205 96 F CA -0.515 57.451 58.000 -0.057 0.000 1.125 96 F CB -0.557 38.426 39.000 -0.028 0.000 1.268 96 F HN 0.856 nan 8.300 nan 0.000 0.593 97 G N 2.315 111.136 108.800 0.036 0.000 2.605 97 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 97 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 97 G C -0.340 174.486 174.900 -0.123 0.000 1.304 97 G CA -1.044 44.014 45.100 -0.071 0.000 0.941 97 G HN 0.395 nan 8.290 nan 0.000 0.475 98 N N -0.600 117.996 118.700 -0.175 0.000 2.205 98 N HA 0.134 4.874 4.740 0.000 0.000 0.201 98 N C 0.851 176.293 175.510 -0.114 0.000 1.128 98 N CA 0.052 52.979 53.050 -0.206 0.000 0.867 98 N CB 0.867 39.151 38.487 -0.337 0.000 0.996 98 N HN 0.357 nan 8.380 nan 0.000 0.503 99 M N -0.034 119.513 119.600 -0.089 0.000 2.625 99 M HA 0.355 4.835 4.480 0.000 0.000 0.396 99 M C -1.379 174.892 176.300 -0.048 0.000 1.174 99 M CA -0.355 54.910 55.300 -0.059 0.000 0.898 99 M CB 0.611 33.175 32.600 -0.060 0.000 1.450 99 M HN -0.017 nan 8.290 nan 0.000 0.522 100 C N 0.722 119.993 119.300 -0.047 0.000 2.626 100 C HA 0.618 5.078 4.460 0.000 0.000 0.310 100 C C -0.021 174.957 174.990 -0.019 0.000 1.191 100 C CA -0.957 58.040 59.018 -0.034 0.000 1.517 100 C CB 1.516 29.230 27.740 -0.043 0.000 2.102 100 C HN 0.650 nan 8.230 nan 0.000 0.479 101 R N 2.954 123.448 120.500 -0.011 0.000 2.480 101 R HA 0.379 4.719 4.340 0.000 0.000 0.303 101 R C 1.222 177.524 176.300 0.003 0.000 0.985 101 R CA 1.784 57.883 56.100 -0.001 0.000 1.051 101 R CB -0.131 30.170 30.300 0.002 0.000 0.935 101 R HN 1.628 nan 8.270 nan 0.000 0.410 102 G N 2.525 111.331 108.800 0.011 0.000 2.176 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 102 G C 0.376 175.293 174.900 0.028 0.000 0.979 102 G CA -0.091 45.019 45.100 0.018 0.000 0.641 102 G HN 0.983 nan 8.290 nan 0.000 0.530 103 G N -0.120 108.692 108.800 0.020 0.000 2.611 103 G HA2 0.591 4.551 3.960 0.000 0.000 0.273 103 G HA3 0.591 4.551 3.960 0.000 0.000 0.273 103 G C 0.617 175.547 174.900 0.050 0.000 1.305 103 G CA 0.043 45.158 45.100 0.026 0.000 1.010 103 G HN 1.069 nan 8.290 nan 0.000 0.509 104 R N -1.990 118.545 120.500 0.057 0.000 2.801 104 R HA 0.486 4.826 4.340 0.000 0.000 0.273 104 R C -0.687 175.607 176.300 -0.009 0.000 1.080 104 R CA -0.192 55.952 56.100 0.073 0.000 1.197 104 R CB 0.365 30.684 30.300 0.031 0.000 1.109 104 R HN 0.249 nan 8.270 nan 0.000 0.535 105 M N 0.937 120.559 119.600 0.037 0.000 2.465 105 M HA 0.282 4.762 4.480 0.000 0.000 0.316 105 M C -0.266 176.102 176.300 0.114 0.000 1.121 105 M CA -0.619 54.686 55.300 0.008 0.000 0.934 105 M CB 1.820 34.448 32.600 0.046 0.000 1.692 105 M HN 0.582 nan 8.290 nan 0.000 0.444 106 F N 1.003 120.974 119.950 0.035 0.000 2.259 106 F HA 0.292 4.819 4.527 -0.000 0.000 0.298 106 F C 1.187 177.009 175.800 0.037 0.000 1.088 106 F CA 0.500 58.515 58.000 0.026 0.000 1.358 106 F CB -0.132 38.867 39.000 -0.002 0.000 1.040 106 F HN 0.630 nan 8.300 nan 0.000 0.505 107 A N -0.046 122.920 122.820 0.243 0.000 3.399 107 A HA 0.456 4.776 4.320 0.000 0.000 0.262 107 A C -2.285 175.373 177.584 0.124 0.000 1.145 107 A CA -0.901 51.231 52.037 0.158 0.000 0.916 107 A CB -0.862 18.221 19.000 0.138 0.000 1.360 107 A HN -0.121 nan 8.150 nan 0.000 0.628 108 P HA 0.169 nan 4.420 nan 0.000 0.253 108 P C 0.943 178.337 177.300 0.157 0.000 1.159 108 P CA 1.727 64.909 63.100 0.136 0.000 0.779 108 P CB -0.195 31.579 31.700 0.124 0.000 0.745 109 T N 1.596 116.239 114.554 0.148 0.000 0.595 109 T HA -0.284 4.066 4.350 0.000 0.000 0.770 109 T C 0.056 174.841 174.700 0.142 0.000 0.990 109 T CA 0.870 63.056 62.100 0.144 0.000 4.051 109 T CB -0.979 68.002 68.868 0.188 0.000 2.290 109 T HN 0.753 nan 8.240 nan 0.000 0.399 110 K N -0.573 119.913 120.400 0.144 0.000 10.026 110 K HA 0.119 4.439 4.320 0.000 0.000 1.125 110 K C -0.178 176.512 176.600 0.150 0.000 1.754 110 K CA 0.469 56.839 56.287 0.139 0.000 0.906 110 K CB -0.701 31.869 32.500 0.117 0.000 1.693 110 K HN 1.270 nan 8.250 nan 0.000 0.422 111 T N 0.579 115.239 114.554 0.177 0.000 2.669 111 T HA -0.072 4.278 4.350 0.000 0.000 0.245 111 T C 0.457 175.405 174.700 0.414 0.000 1.053 111 T CA 0.446 62.694 62.100 0.247 0.000 1.387 111 T CB -0.323 68.684 68.868 0.232 0.000 1.045 111 T HN 0.572 nan 8.240 nan 0.000 0.531 112 W N 2.891 124.195 121.300 0.008 0.000 5.441 112 W HA 0.188 4.848 4.660 0.000 0.000 0.169 112 W C 0.723 177.225 176.519 -0.028 0.000 1.574 112 W CA -0.852 56.485 57.345 -0.013 0.000 2.017 112 W CB 0.433 29.872 29.460 -0.036 0.000 0.678 112 W HN 0.386 nan 8.180 nan 0.000 1.088 113 R N 3.633 124.153 120.500 0.034 0.000 3.752 113 R HA -0.205 4.136 4.340 0.000 0.000 0.227 113 R C -0.061 176.093 176.300 -0.243 0.000 0.592 113 R CA 0.835 56.779 56.100 -0.260 0.000 0.981 113 R CB -0.106 29.780 30.300 -0.690 0.000 0.973 113 R HN -0.003 nan 8.270 nan 0.000 0.330 114 K N 4.528 124.800 120.400 -0.214 0.000 2.361 114 K HA -0.070 4.250 4.320 0.000 0.000 0.283 114 K C -0.896 175.623 176.600 -0.135 0.000 1.078 114 K CA 0.223 56.461 56.287 -0.080 0.000 1.041 114 K CB 0.165 32.636 32.500 -0.049 0.000 0.932 114 K HN 0.407 nan 8.250 nan 0.000 0.462 115 W N 3.582 124.866 121.300 -0.026 0.000 2.666 115 W HA 0.148 4.808 4.660 0.000 0.000 0.445 115 W C -0.264 176.270 176.519 0.025 0.000 0.693 115 W CA -0.494 56.841 57.345 -0.017 0.000 2.192 115 W CB -0.909 28.543 29.460 -0.013 0.000 1.086 115 W HN 0.763 nan 8.180 nan 0.000 0.747 116 H N -1.018 118.116 119.070 0.106 0.000 2.877 116 H HA 0.670 5.227 4.556 0.000 0.000 0.347 116 H C -0.814 174.539 175.328 0.042 0.000 1.042 116 H CA -1.490 54.605 56.048 0.078 0.000 1.276 116 H CB 0.850 30.648 29.762 0.060 0.000 1.681 116 H HN -0.043 nan 8.280 nan 0.000 0.521 117 R N 2.860 123.246 120.500 -0.189 0.000 2.368 117 R HA 0.378 4.718 4.340 0.000 0.000 0.302 117 R C -0.022 176.249 176.300 -0.050 0.000 1.002 117 R CA -0.926 55.071 56.100 -0.171 0.000 0.929 117 R CB 1.144 31.437 30.300 -0.012 0.000 1.073 117 R HN 0.643 nan 8.270 nan 0.000 0.464 118 R N 1.862 122.329 120.500 -0.054 0.000 2.543 118 R HA 0.186 4.526 4.340 0.000 0.000 0.277 118 R C -0.524 175.824 176.300 0.080 0.000 1.074 118 R CA -0.216 55.935 56.100 0.086 0.000 1.076 118 R CB 0.839 31.170 30.300 0.052 0.000 0.993 118 R HN 0.412 nan 8.270 nan 0.000 0.459 119 V N 4.566 124.536 119.914 0.093 0.000 2.539 119 V HA 0.182 4.302 4.120 0.000 0.000 0.292 119 V C -0.463 175.667 176.094 0.060 0.000 1.045 119 V CA -0.731 61.616 62.300 0.078 0.000 0.945 119 V CB 1.526 33.399 31.823 0.082 0.000 0.993 119 V HN 0.851 nan 8.190 nan 0.000 0.464 120 N N 4.520 123.251 118.700 0.052 0.000 2.434 120 N HA 0.140 4.880 4.740 0.000 0.000 0.272 120 N C 0.930 176.484 175.510 0.074 0.000 1.040 120 N CA 0.203 53.282 53.050 0.048 0.000 0.956 120 N CB 1.995 40.501 38.487 0.031 0.000 1.108 120 N HN 0.623 nan 8.380 nan 0.000 0.481 121 V N 2.487 122.450 119.914 0.082 0.000 2.295 121 V HA -0.194 3.926 4.120 0.000 0.000 0.246 121 V C 1.898 178.114 176.094 0.204 0.000 1.049 121 V CA 1.451 63.826 62.300 0.125 0.000 1.024 121 V CB -1.115 30.776 31.823 0.113 0.000 0.648 121 V HN 0.714 nan 8.190 nan 0.000 0.447 122 H N -0.557 118.529 119.070 0.028 0.000 2.389 122 H HA -0.046 4.510 4.556 0.000 0.000 0.299 122 H C 2.289 177.607 175.328 -0.016 0.000 1.081 122 H CA 1.493 57.543 56.048 0.004 0.000 1.345 122 H CB 0.217 29.980 29.762 0.001 0.000 1.393 122 H HN 0.417 nan 8.280 nan 0.000 0.520 123 L N 1.287 122.561 121.223 0.085 0.000 2.017 123 L HA -0.170 4.170 4.340 0.000 0.000 0.208 123 L C 2.495 179.379 176.870 0.023 0.000 1.073 123 L CA 1.552 56.407 54.840 0.025 0.000 0.745 123 L CB -0.490 41.577 42.059 0.013 0.000 0.894 123 L HN 0.057 nan 8.230 nan 0.000 0.432 124 R N -0.804 119.725 120.500 0.048 0.000 2.092 124 R HA -0.156 4.184 4.340 0.000 0.000 0.231 124 R C 2.543 178.848 176.300 0.009 0.000 1.119 124 R CA 1.192 57.319 56.100 0.046 0.000 0.970 124 R CB -0.255 30.084 30.300 0.065 0.000 0.864 124 R HN 0.346 nan 8.270 nan 0.000 0.440 125 R N 0.263 120.758 120.500 -0.008 0.000 2.091 125 R HA -0.121 4.219 4.340 0.000 0.000 0.238 125 R C 2.054 178.254 176.300 -0.167 0.000 1.136 125 R CA 1.773 57.813 56.100 -0.101 0.000 0.959 125 R CB -0.228 29.978 30.300 -0.158 0.000 0.856 125 R HN 0.138 nan 8.270 nan 0.000 0.437 126 V N 0.898 120.723 119.914 -0.148 0.000 2.343 126 V HA -0.232 3.888 4.120 0.000 0.000 0.247 126 V C 2.525 178.571 176.094 -0.080 0.000 1.051 126 V CA 1.893 64.114 62.300 -0.132 0.000 1.036 126 V CB -0.755 31.001 31.823 -0.111 0.000 0.654 126 V HN 0.499 nan 8.190 nan 0.000 0.451 127 A N -0.213 122.586 122.820 -0.034 0.000 1.877 127 A HA -0.165 4.155 4.320 0.000 0.000 0.216 127 A C 2.397 179.976 177.584 -0.009 0.000 1.186 127 A CA 2.161 54.200 52.037 0.003 0.000 0.620 127 A CB -0.708 18.320 19.000 0.046 0.000 0.822 127 A HN 0.333 nan 8.150 nan 0.000 0.443 128 V N -0.175 119.723 119.914 -0.027 0.000 2.295 128 V HA -0.238 3.882 4.120 0.000 0.000 0.246 128 V C 3.068 179.103 176.094 -0.100 0.000 1.049 128 V CA 1.967 64.242 62.300 -0.040 0.000 1.024 128 V CB -1.268 30.533 31.823 -0.036 0.000 0.648 128 V HN 0.620 nan 8.190 nan 0.000 0.447 129 A N -0.849 121.880 122.820 -0.151 0.000 1.902 129 A HA -0.243 4.077 4.320 0.000 0.000 0.217 129 A C 2.548 180.030 177.584 -0.171 0.000 1.181 129 A CA 2.261 54.170 52.037 -0.213 0.000 0.623 129 A CB -0.797 18.063 19.000 -0.234 0.000 0.818 129 A HN 0.466 nan 8.150 nan 0.000 0.443 130 S N -0.619 115.021 115.700 -0.100 0.000 2.382 130 S HA -0.028 4.442 4.470 0.000 0.000 0.228 130 S C 2.167 176.759 174.600 -0.015 0.000 1.027 130 S CA 1.450 59.621 58.200 -0.049 0.000 0.991 130 S CB -0.435 62.752 63.200 -0.021 0.000 0.823 130 S HN 0.795 nan 8.310 nan 0.000 0.469 131 A N 1.728 124.544 122.820 -0.006 0.000 1.933 131 A HA 0.026 4.347 4.320 0.000 0.000 0.218 131 A C 2.081 179.686 177.584 0.036 0.000 1.175 131 A CA 1.125 53.182 52.037 0.033 0.000 0.628 131 A CB -0.651 18.377 19.000 0.047 0.000 0.814 131 A HN 0.501 nan 8.150 nan 0.000 0.444 132 L N -0.540 120.645 121.223 -0.063 0.000 2.012 132 L HA -0.200 4.140 4.340 0.000 0.000 0.210 132 L C 3.036 179.862 176.870 -0.072 0.000 1.073 132 L CA 2.175 56.910 54.840 -0.174 0.000 0.748 132 L CB -1.724 39.959 42.059 -0.626 0.000 0.891 132 L HN 0.464 nan 8.230 nan 0.000 0.431 133 A N -0.332 122.444 122.820 -0.074 0.000 1.972 133 A HA -0.128 4.192 4.320 0.000 0.000 0.219 133 A C 2.409 180.102 177.584 0.182 0.000 1.169 133 A CA 1.626 53.731 52.037 0.113 0.000 0.635 133 A CB -0.549 18.469 19.000 0.030 0.000 0.810 133 A HN 0.415 nan 8.150 nan 0.000 0.446 134 A N -1.283 121.616 122.820 0.132 0.000 2.121 134 A HA 0.026 4.346 4.320 0.000 0.000 0.218 134 A C 1.978 179.658 177.584 0.159 0.000 1.154 134 A CA 1.823 53.940 52.037 0.134 0.000 0.679 134 A CB -0.729 18.339 19.000 0.114 0.000 0.795 134 A HN 0.394 nan 8.150 nan 0.000 0.458 135 T N -0.022 114.667 114.554 0.225 0.000 3.081 135 T HA 0.024 4.374 4.350 0.000 0.000 0.250 135 T C 1.634 176.481 174.700 0.245 0.000 1.100 135 T CA 1.004 63.241 62.100 0.229 0.000 1.038 135 T CB -0.038 69.027 68.868 0.329 0.000 0.962 135 T HN 0.654 nan 8.240 nan 0.000 0.516 136 S N 0.421 116.289 115.700 0.279 0.000 2.556 136 S HA 0.280 4.750 4.470 0.000 0.000 0.216 136 S C 0.419 175.078 174.600 0.098 0.000 0.970 136 S CA -0.535 57.754 58.200 0.149 0.000 0.912 136 S CB 0.098 63.373 63.200 0.126 0.000 0.790 136 S HN 0.250 nan 8.310 nan 0.000 0.504 137 V N 4.075 124.054 119.914 0.108 0.000 2.313 137 V HA 0.415 4.535 4.120 0.000 0.000 0.278 137 V C -1.889 174.255 176.094 0.083 0.000 1.017 137 V CA -2.285 60.067 62.300 0.086 0.000 0.823 137 V CB 1.827 33.703 31.823 0.089 0.000 1.010 137 V HN 0.023 nan 8.190 nan 0.000 0.443 138 P HA -0.078 nan 4.420 nan 0.000 0.218 138 P C 1.576 178.927 177.300 0.086 0.000 1.149 138 P CA 1.243 64.394 63.100 0.085 0.000 0.817 138 P CB 0.378 32.123 31.700 0.074 0.000 0.785 139 S N 0.379 116.123 115.700 0.074 0.000 2.370 139 S HA -0.119 4.351 4.470 0.000 0.000 0.226 139 S C 2.023 176.674 174.600 0.085 0.000 1.033 139 S CA 0.909 59.151 58.200 0.070 0.000 1.011 139 S CB -1.167 62.069 63.200 0.059 0.000 0.852 139 S HN 0.127 nan 8.310 nan 0.000 0.457 140 L N 1.321 122.601 121.223 0.095 0.000 2.109 140 L HA -0.043 4.297 4.340 0.000 0.000 0.207 140 L C 2.179 179.124 176.870 0.126 0.000 1.086 140 L CA 0.815 55.723 54.840 0.114 0.000 0.760 140 L CB -0.265 41.864 42.059 0.116 0.000 0.910 140 L HN 0.175 nan 8.230 nan 0.000 0.437 141 V N 0.089 120.082 119.914 0.132 0.000 2.343 141 V HA -0.343 3.777 4.120 0.000 0.000 0.247 141 V C 2.330 178.587 176.094 0.272 0.000 1.051 141 V CA 1.977 64.388 62.300 0.184 0.000 1.036 141 V CB -0.413 31.483 31.823 0.121 0.000 0.654 141 V HN 0.427 nan 8.190 nan 0.000 0.451 142 L N 0.204 121.524 121.223 0.162 0.000 2.046 142 L HA -0.154 4.186 4.340 0.000 0.000 0.208 142 L C 2.538 179.451 176.870 0.072 0.000 1.077 142 L CA 1.876 56.783 54.840 0.111 0.000 0.747 142 L CB -0.506 41.597 42.059 0.074 0.000 0.896 142 L HN 0.301 nan 8.230 nan 0.000 0.432 143 A N -0.255 122.611 122.820 0.077 0.000 1.933 143 A HA -0.274 4.046 4.320 0.000 0.000 0.218 143 A C 2.408 180.010 177.584 0.029 0.000 1.175 143 A CA 1.814 53.895 52.037 0.073 0.000 0.628 143 A CB -0.668 18.400 19.000 0.114 0.000 0.814 143 A HN 0.517 nan 8.150 nan 0.000 0.444 144 R N -0.801 119.649 120.500 -0.082 0.000 2.237 144 R HA 0.048 4.388 4.340 0.000 0.000 0.219 144 R C 0.937 176.999 176.300 -0.397 0.000 1.080 144 R CA 0.918 56.744 56.100 -0.457 0.000 0.995 144 R CB -0.276 29.772 30.300 -0.421 0.000 0.875 144 R HN 0.829 nan 8.270 nan 0.000 0.462 145 G N 0.722 109.372 108.800 -0.250 0.000 2.288 145 G HA2 -0.183 3.777 3.960 0.000 0.000 0.205 145 G HA3 -0.183 3.777 3.960 0.000 0.000 0.205 145 G C -1.171 173.495 174.900 -0.390 0.000 1.071 145 G CA -0.169 44.782 45.100 -0.249 0.000 0.788 145 G HN 0.509 nan 8.290 nan 0.000 0.491 146 H N -0.371 118.669 119.070 -0.049 0.000 2.467 146 H HA 0.607 5.163 4.556 0.000 0.000 0.326 146 H C 0.595 175.862 175.328 -0.101 0.000 1.094 146 H CA -0.596 55.414 56.048 -0.063 0.000 1.253 146 H CB 1.121 30.880 29.762 -0.005 0.000 1.439 146 H HN 0.331 nan 8.280 nan 0.000 0.479 147 R N 4.002 124.470 120.500 -0.054 0.000 2.267 147 R HA 0.358 4.698 4.340 0.000 0.000 0.319 147 R C -0.996 175.195 176.300 -0.182 0.000 1.067 147 R CA -0.392 55.646 56.100 -0.104 0.000 0.936 147 R CB 0.006 30.231 30.300 -0.126 0.000 1.006 147 R HN 0.812 nan 8.270 nan 0.000 0.452 148 I N 1.652 122.136 120.570 -0.143 0.000 2.571 148 I HA 0.269 4.439 4.170 0.000 0.000 0.289 148 I C 0.010 176.074 176.117 -0.087 0.000 1.115 148 I CA -0.711 60.480 61.300 -0.182 0.000 1.045 148 I CB 2.379 40.288 38.000 -0.151 0.000 1.238 148 I HN 0.692 nan 8.210 nan 0.000 0.424 149 E N 2.870 123.022 120.200 -0.079 0.000 2.496 149 E HA 0.132 4.482 4.350 0.000 0.000 0.200 149 E C 0.065 176.659 176.600 -0.009 0.000 1.016 149 E CA -0.371 56.011 56.400 -0.031 0.000 0.962 149 E CB 0.249 29.935 29.700 -0.024 0.000 1.071 149 E HN 0.763 nan 8.360 nan 0.000 0.457 150 T N -0.633 113.916 114.554 -0.008 0.000 2.868 150 T HA 0.465 4.815 4.350 0.000 0.000 0.292 150 T C 0.482 175.217 174.700 0.057 0.000 1.028 150 T CA -0.023 62.106 62.100 0.049 0.000 1.059 150 T CB 1.565 70.504 68.868 0.118 0.000 0.991 150 T HN 0.355 nan 8.240 nan 0.000 0.531 151 V N -1.975 117.974 119.914 0.058 0.000 3.276 151 V HA 0.408 4.529 4.120 0.000 0.000 0.288 151 V C -2.664 173.450 176.094 0.035 0.000 1.727 151 V CA -1.720 60.610 62.300 0.050 0.000 1.022 151 V CB 0.539 32.401 31.823 0.066 0.000 1.162 151 V HN 0.515 nan 8.190 nan 0.000 0.483 152 P HA 0.122 nan 4.420 nan 0.000 0.236 152 P C -0.102 177.201 177.300 0.005 0.000 1.172 152 P CA 1.465 64.571 63.100 0.010 0.000 0.759 152 P CB -0.040 31.660 31.700 0.001 0.000 0.843 153 E N -1.774 118.432 120.200 0.010 0.000 2.456 153 E HA 0.464 4.814 4.350 0.000 0.000 0.278 153 E C -1.130 175.481 176.600 0.018 0.000 1.034 153 E CA -0.819 55.581 56.400 -0.002 0.000 0.846 153 E CB 1.175 30.853 29.700 -0.037 0.000 1.460 153 E HN -0.120 nan 8.360 nan 0.000 0.463 154 L N -0.193 121.031 121.223 0.002 0.000 2.397 154 L HA 0.514 4.854 4.340 0.000 0.000 0.251 154 L C -2.365 174.479 176.870 -0.043 0.000 1.064 154 L CA -2.384 52.454 54.840 -0.004 0.000 0.859 154 L CB 2.501 44.577 42.059 0.029 0.000 1.468 154 L HN 0.449 nan 8.230 nan 0.000 0.411 155 P HA -0.039 nan 4.420 nan 0.000 0.271 155 P C -0.792 176.467 177.300 -0.069 0.000 1.228 155 P CA -0.203 62.875 63.100 -0.037 0.000 0.797 155 P CB 0.538 32.375 31.700 0.228 0.000 0.914 156 L N 1.051 122.175 121.223 -0.166 0.000 2.371 156 L HA 0.288 4.629 4.340 0.000 0.000 0.272 156 L C -0.524 176.331 176.870 -0.027 0.000 1.124 156 L CA -0.243 54.548 54.840 -0.082 0.000 0.816 156 L CB 0.979 43.005 42.059 -0.055 0.000 1.129 156 L HN 0.077 nan 8.230 nan 0.000 0.448 157 V N 6.061 125.963 119.914 -0.021 0.000 2.495 157 V HA 0.526 4.646 4.120 0.000 0.000 0.298 157 V C -0.071 176.016 176.094 -0.012 0.000 1.031 157 V CA -0.590 61.712 62.300 0.003 0.000 0.871 157 V CB 1.529 33.258 31.823 -0.156 0.000 0.988 157 V HN 0.726 nan 8.190 nan 0.000 0.432 158 I N 1.498 122.079 120.570 0.019 0.000 2.892 158 I HA 0.797 4.967 4.170 0.000 0.000 0.306 158 I C 0.327 176.464 176.117 0.034 0.000 1.078 158 I CA -0.622 60.692 61.300 0.023 0.000 1.032 158 I CB 2.504 40.524 38.000 0.032 0.000 1.229 158 I HN 0.636 nan 8.210 nan 0.000 0.435 159 S N 1.604 117.329 115.700 0.042 0.000 2.568 159 S HA 0.070 4.540 4.470 0.000 0.000 0.282 159 S C 0.380 175.034 174.600 0.090 0.000 1.338 159 S CA -0.293 57.938 58.200 0.051 0.000 1.045 159 S CB 0.615 63.841 63.200 0.043 0.000 0.873 159 S HN 0.698 nan 8.310 nan 0.000 0.516 160 D N 1.385 121.837 120.400 0.087 0.000 2.420 160 D HA -0.032 4.608 4.640 0.000 0.000 0.233 160 D C 1.488 177.906 176.300 0.198 0.000 1.017 160 D CA 1.093 55.180 54.000 0.145 0.000 0.951 160 D CB -0.471 40.384 40.800 0.091 0.000 0.877 160 D HN 0.709 nan 8.370 nan 0.000 0.528 161 S N -1.093 114.692 115.700 0.142 0.000 2.556 161 S HA 0.272 4.742 4.470 0.000 0.000 0.216 161 S C 1.669 176.324 174.600 0.091 0.000 0.970 161 S CA -0.065 58.195 58.200 0.099 0.000 0.912 161 S CB 0.538 63.775 63.200 0.061 0.000 0.790 161 S HN 0.162 nan 8.310 nan 0.000 0.504 162 A N 1.172 124.088 122.820 0.160 0.000 2.278 162 A HA 0.294 4.614 4.320 0.000 0.000 0.212 162 A C 1.834 179.408 177.584 -0.018 0.000 1.213 162 A CA 0.635 52.752 52.037 0.134 0.000 0.840 162 A CB -0.432 18.670 19.000 0.171 0.000 0.866 162 A HN 0.526 nan 8.150 nan 0.000 0.489 163 E N 0.795 120.856 120.200 -0.232 0.000 2.046 163 E HA -0.072 4.278 4.350 0.000 0.000 0.190 163 E C 1.130 177.571 176.600 -0.265 0.000 0.982 163 E CA 1.728 57.739 56.400 -0.648 0.000 0.800 163 E CB -0.265 29.187 29.700 -0.414 0.000 0.756 163 E HN 0.337 nan 8.360 nan 0.000 0.449 164 S N 0.690 116.323 115.700 -0.112 0.000 2.767 164 S HA 0.190 4.660 4.470 0.000 0.000 0.253 164 S C 0.153 174.735 174.600 -0.030 0.000 1.082 164 S CA -0.264 57.902 58.200 -0.056 0.000 1.148 164 S CB -0.233 62.955 63.200 -0.020 0.000 0.808 164 S HN 0.293 nan 8.310 nan 0.000 0.466 165 I N 2.196 122.745 120.570 -0.035 0.000 2.382 165 I HA 0.370 4.540 4.170 0.000 0.000 0.285 165 I C 0.622 176.741 176.117 0.003 0.000 1.007 165 I CA -0.453 60.849 61.300 0.002 0.000 1.142 165 I CB 1.698 39.719 38.000 0.036 0.000 1.289 165 I HN 0.064 nan 8.210 nan 0.000 0.453 166 E N 6.824 127.026 120.200 0.004 0.000 2.060 166 E HA 0.079 4.429 4.350 0.000 0.000 0.189 166 E C 0.056 176.660 176.600 0.008 0.000 0.974 166 E CA 1.357 57.757 56.400 0.001 0.000 0.808 166 E CB 0.378 30.077 29.700 -0.002 0.000 0.768 166 E HN 0.374 nan 8.360 nan 0.000 0.453 167 K N 0.356 120.762 120.400 0.010 0.000 2.138 167 K HA 0.168 4.488 4.320 0.000 0.000 0.263 167 K C 0.992 177.597 176.600 0.008 0.000 0.965 167 K CA 0.400 56.690 56.287 0.004 0.000 0.868 167 K CB 1.498 33.996 32.500 -0.004 0.000 1.083 167 K HN 0.201 nan 8.250 nan 0.000 0.443 168 T N -1.548 113.003 114.554 -0.005 0.000 2.788 168 T HA -0.135 4.215 4.350 0.000 0.000 0.268 168 T C 1.725 176.402 174.700 -0.039 0.000 1.044 168 T CA 1.518 63.604 62.100 -0.024 0.000 1.139 168 T CB -0.065 68.781 68.868 -0.036 0.000 0.867 168 T HN 0.421 nan 8.240 nan 0.000 0.454 169 S N 2.080 117.761 115.700 -0.033 0.000 2.382 169 S HA -0.160 4.310 4.470 0.000 0.000 0.228 169 S C 2.253 176.830 174.600 -0.038 0.000 1.027 169 S CA 1.225 59.399 58.200 -0.044 0.000 0.991 169 S CB -0.440 62.738 63.200 -0.037 0.000 0.823 169 S HN 0.637 nan 8.310 nan 0.000 0.469 170 Q N 1.090 120.883 119.800 -0.012 0.000 2.084 170 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 170 Q C 2.571 178.588 176.000 0.027 0.000 0.978 170 Q CA 1.384 57.191 55.803 0.006 0.000 0.844 170 Q CB -0.440 28.311 28.738 0.022 0.000 0.898 170 Q HN 0.611 nan 8.270 nan 0.000 0.426 171 A N 1.590 124.435 122.820 0.041 0.000 1.902 171 A HA -0.188 4.132 4.320 0.000 0.000 0.217 171 A C 2.161 179.740 177.584 -0.007 0.000 1.181 171 A CA 1.566 53.650 52.037 0.078 0.000 0.623 171 A CB -0.911 18.120 19.000 0.053 0.000 0.818 171 A HN 0.555 nan 8.150 nan 0.000 0.443 172 I N -2.744 117.785 120.570 -0.068 0.000 2.315 172 I HA -0.149 4.021 4.170 0.000 0.000 0.248 172 I C 2.199 178.247 176.117 -0.116 0.000 1.117 172 I CA 2.189 63.434 61.300 -0.090 0.000 1.404 172 I CB -0.397 37.517 38.000 -0.142 0.000 1.071 172 I HN 0.164 nan 8.210 nan 0.000 0.419 173 K N 1.675 122.018 120.400 -0.095 0.000 2.057 173 K HA -0.115 4.205 4.320 0.000 0.000 0.207 173 K C 2.305 178.892 176.600 -0.021 0.000 1.049 173 K CA 2.094 58.330 56.287 -0.085 0.000 0.931 173 K CB -0.336 32.124 32.500 -0.067 0.000 0.714 173 K HN 0.662 nan 8.250 nan 0.000 0.440 174 I N -1.417 119.171 120.570 0.031 0.000 2.208 174 I HA -0.269 3.901 4.170 0.000 0.000 0.245 174 I C 1.837 178.019 176.117 0.109 0.000 1.097 174 I CA 1.415 62.762 61.300 0.077 0.000 1.363 174 I CB -0.502 37.567 38.000 0.115 0.000 1.051 174 I HN 0.040 nan 8.210 nan 0.000 0.413 175 L N 1.029 122.334 121.223 0.137 0.000 2.083 175 L HA -0.162 4.179 4.340 0.000 0.000 0.209 175 L C 2.852 179.810 176.870 0.147 0.000 1.083 175 L CA 1.422 56.368 54.840 0.176 0.000 0.752 175 L CB -0.751 41.427 42.059 0.198 0.000 0.899 175 L HN 0.343 nan 8.230 nan 0.000 0.433 176 K N 0.028 120.475 120.400 0.080 0.000 2.097 176 K HA -0.197 4.123 4.320 0.000 0.000 0.206 176 K C 2.022 178.648 176.600 0.043 0.000 1.049 176 K CA 1.358 57.673 56.287 0.048 0.000 0.933 176 K CB 0.024 32.446 32.500 -0.130 0.000 0.717 176 K HN 0.338 nan 8.250 nan 0.000 0.442 177 Q N 0.475 120.295 119.800 0.033 0.000 2.124 177 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 177 Q C 2.287 178.317 176.000 0.051 0.000 0.977 177 Q CA 1.115 56.939 55.803 0.035 0.000 0.850 177 Q CB -0.367 28.388 28.738 0.028 0.000 0.901 177 Q HN 0.179 nan 8.270 nan 0.000 0.429 178 V N -0.204 119.756 119.914 0.078 0.000 2.407 178 V HA -0.126 3.994 4.120 0.000 0.000 0.248 178 V C 1.661 177.798 176.094 0.072 0.000 1.055 178 V CA 1.759 64.115 62.300 0.092 0.000 1.049 178 V CB -0.840 31.071 31.823 0.147 0.000 0.662 178 V HN 0.610 nan 8.190 nan 0.000 0.455 179 G N -1.086 107.752 108.800 0.064 0.000 2.159 179 G HA2 -0.133 3.828 3.960 0.000 0.000 0.227 179 G HA3 -0.133 3.828 3.960 0.000 0.000 0.227 179 G C 0.653 175.533 174.900 -0.033 0.000 0.986 179 G CA 0.325 45.443 45.100 0.030 0.000 0.651 179 G HN 0.970 nan 8.290 nan 0.000 0.523 180 A N -0.768 122.043 122.820 -0.014 0.000 2.348 180 A HA 0.553 4.873 4.320 0.000 0.000 0.224 180 A C 1.483 178.986 177.584 -0.136 0.000 1.227 180 A CA 1.349 53.270 52.037 -0.194 0.000 0.885 180 A CB -0.155 18.853 19.000 0.014 0.000 0.933 180 A HN 1.135 nan 8.150 nan 0.000 0.506 181 Y N 1.235 121.474 120.300 -0.102 0.000 2.274 181 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 181 Y C 2.315 178.149 175.900 -0.111 0.000 1.145 181 Y CA 0.947 58.993 58.100 -0.090 0.000 1.203 181 Y CB -0.656 37.768 38.460 -0.061 0.000 0.984 181 Y HN 0.341 nan 8.280 nan 0.000 0.533 182 A N 0.291 122.853 122.820 -0.429 0.000 1.957 182 A HA -0.406 3.914 4.320 0.000 0.000 0.224 182 A C 1.996 179.364 177.584 -0.361 0.000 1.287 182 A CA 2.702 54.507 52.037 -0.386 0.000 0.682 182 A CB -1.345 17.506 19.000 -0.249 0.000 0.833 182 A HN 0.597 nan 8.150 nan 0.000 0.482 183 D N -1.651 118.555 120.400 -0.323 0.000 2.289 183 D HA 0.268 4.908 4.640 0.000 0.000 0.207 183 D C 1.995 178.184 176.300 -0.186 0.000 0.966 183 D CA 1.001 54.870 54.000 -0.219 0.000 0.868 183 D CB -0.148 40.544 40.800 -0.179 0.000 0.943 183 D HN 0.408 nan 8.370 nan 0.000 0.514 184 A N 0.554 123.227 122.820 -0.244 0.000 1.930 184 A HA -0.145 4.175 4.320 0.000 0.000 0.217 184 A C 1.929 179.359 177.584 -0.257 0.000 1.175 184 A CA 1.096 53.005 52.037 -0.213 0.000 0.627 184 A CB -0.444 18.454 19.000 -0.170 0.000 0.815 184 A HN 0.252 nan 8.150 nan 0.000 0.443 185 E N -0.313 119.638 120.200 -0.416 0.000 2.204 185 E HA -0.180 4.170 4.350 0.000 0.000 0.195 185 E C 1.703 178.191 176.600 -0.188 0.000 0.990 185 E CA 1.104 57.315 56.400 -0.316 0.000 0.821 185 E CB -0.101 29.364 29.700 -0.392 0.000 0.750 185 E HN 0.581 nan 8.360 nan 0.000 0.477 186 K N 0.131 120.425 120.400 -0.176 0.000 2.404 186 K HA 0.125 4.445 4.320 0.000 0.000 0.194 186 K C 0.827 177.369 176.600 -0.097 0.000 1.023 186 K CA 0.376 56.589 56.287 -0.123 0.000 1.094 186 K CB 0.497 32.924 32.500 -0.122 0.000 0.841 186 K HN 0.048 nan 8.250 nan 0.000 0.523 187 A N 1.018 123.778 122.820 -0.099 0.000 2.600 187 A HA 0.064 4.384 4.320 0.000 0.000 0.252 187 A C 1.071 178.607 177.584 -0.080 0.000 1.200 187 A CA -0.327 51.667 52.037 -0.073 0.000 0.981 187 A CB 0.158 19.126 19.000 -0.054 0.000 1.207 187 A HN 0.277 nan 8.150 nan 0.000 0.577 188 K N -0.167 120.178 120.400 -0.091 0.000 2.458 188 K HA 0.254 4.574 4.320 0.000 0.000 0.194 188 K C -0.145 176.405 176.600 -0.084 0.000 1.024 188 K CA 0.347 56.582 56.287 -0.086 0.000 1.108 188 K CB 0.312 32.769 32.500 -0.072 0.000 0.846 188 K HN 0.179 nan 8.250 nan 0.000 0.518 189 D N -1.056 119.298 120.400 -0.077 0.000 2.692 189 D HA 0.125 4.765 4.640 0.000 0.000 0.303 189 D C -0.949 175.321 176.300 -0.050 0.000 1.278 189 D CA -0.440 53.523 54.000 -0.060 0.000 0.852 189 D CB 1.855 42.621 40.800 -0.057 0.000 1.375 189 D HN -0.085 nan 8.370 nan 0.000 0.453 190 S N -0.321 115.361 115.700 -0.031 0.000 3.749 190 S HA -0.152 4.318 4.470 0.000 0.000 0.348 190 S C -0.418 174.179 174.600 -0.006 0.000 1.045 190 S CA 0.587 58.775 58.200 -0.020 0.000 1.051 190 S CB -1.056 62.123 63.200 -0.034 0.000 0.898 190 S HN 0.381 nan 8.310 nan 0.000 0.472 191 V N 1.804 121.725 119.914 0.011 0.000 2.350 191 V HA 0.736 4.856 4.120 0.000 0.000 0.276 191 V C 0.728 176.886 176.094 0.106 0.000 1.028 191 V CA 0.356 62.683 62.300 0.045 0.000 0.860 191 V CB 1.106 32.928 31.823 -0.002 0.000 0.990 191 V HN 0.550 nan 8.190 nan 0.000 0.453 192 G N 7.433 116.293 108.800 0.100 0.000 2.327 192 G HA2 0.429 4.389 3.960 0.000 0.000 0.302 192 G HA3 0.429 4.389 3.960 0.000 0.000 0.302 192 G C -0.096 174.853 174.900 0.082 0.000 1.113 192 G CA -0.668 44.477 45.100 0.076 0.000 0.921 192 G HN 0.658 nan 8.290 nan 0.000 0.425 193 I N 2.629 123.231 120.570 0.054 0.000 2.691 193 I HA 0.026 4.196 4.170 0.000 0.000 0.288 193 I C 1.238 177.340 176.117 -0.024 0.000 1.143 193 I CA 0.254 61.541 61.300 -0.021 0.000 1.364 193 I CB -0.526 37.450 38.000 -0.041 0.000 1.435 193 I HN 0.463 nan 8.210 nan 0.000 0.551 194 R N 8.352 128.832 120.500 -0.034 0.000 2.490 194 R HA 0.332 4.672 4.340 0.000 0.000 0.280 194 R C -2.060 174.225 176.300 -0.024 0.000 1.077 194 R CA -1.175 54.914 56.100 -0.017 0.000 1.065 194 R CB 0.722 31.017 30.300 -0.008 0.000 1.003 194 R HN 0.309 nan 8.270 nan 0.000 0.470 195 P HA 0.161 nan 4.420 nan 0.000 0.271 195 P C -0.182 177.106 177.300 -0.021 0.000 1.244 195 P CA 0.177 63.267 63.100 -0.017 0.000 0.793 195 P CB 0.426 32.120 31.700 -0.009 0.000 0.984 196 G N 0.591 109.378 108.800 -0.022 0.000 2.685 196 G HA2 -0.214 3.746 3.960 0.000 0.000 0.387 196 G HA3 -0.214 3.746 3.960 0.000 0.000 0.387 196 G C 0.391 175.272 174.900 -0.031 0.000 1.324 196 G CA -0.066 45.020 45.100 -0.023 0.000 0.878 196 G HN 0.456 nan 8.290 nan 0.000 0.527 197 K N 0.487 120.867 120.400 -0.033 0.000 2.439 197 K HA 0.116 4.436 4.320 0.000 0.000 0.197 197 K C 2.627 179.200 176.600 -0.045 0.000 1.041 197 K CA 1.010 57.274 56.287 -0.039 0.000 0.970 197 K CB -0.199 32.276 32.500 -0.041 0.000 0.773 197 K HN 0.737 nan 8.250 nan 0.000 0.479 198 G N 2.631 111.405 108.800 -0.044 0.000 2.450 198 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 198 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 198 G C 1.144 176.012 174.900 -0.052 0.000 1.130 198 G CA 0.754 45.827 45.100 -0.046 0.000 0.760 198 G HN 0.330 nan 8.290 nan 0.000 0.557 199 K N -0.416 119.948 120.400 -0.061 0.000 2.209 199 K HA 0.085 4.406 4.320 0.000 0.000 0.204 199 K C 1.946 178.511 176.600 -0.060 0.000 1.048 199 K CA 0.776 57.019 56.287 -0.074 0.000 0.940 199 K CB -0.136 32.315 32.500 -0.083 0.000 0.729 199 K HN 0.257 nan 8.250 nan 0.000 0.451 200 M N 0.981 120.551 119.600 -0.050 0.000 2.493 200 M HA 0.091 4.571 4.480 0.000 0.000 0.244 200 M C 0.345 176.620 176.300 -0.042 0.000 1.182 200 M CA 0.469 55.743 55.300 -0.043 0.000 0.981 200 M CB -0.098 32.479 32.600 -0.039 0.000 1.551 200 M HN 0.072 nan 8.290 nan 0.000 0.476 201 R N 0.738 121.211 120.500 -0.044 0.000 2.215 201 R HA 0.265 4.605 4.340 0.000 0.000 0.190 201 R C 0.585 176.865 176.300 -0.034 0.000 0.968 201 R CA 1.105 57.180 56.100 -0.042 0.000 1.122 201 R CB -0.051 30.220 30.300 -0.048 0.000 1.151 201 R HN 0.486 nan 8.270 nan 0.000 0.582 202 N N -0.916 117.762 118.700 -0.036 0.000 2.226 202 N HA -0.055 4.685 4.740 0.000 0.000 0.244 202 N C -0.240 175.250 175.510 -0.033 0.000 1.449 202 N CA -0.111 52.922 53.050 -0.027 0.000 1.568 202 N CB -0.507 37.974 38.487 -0.010 0.000 1.272 202 N HN -0.023 nan 8.380 nan 0.000 0.782 203 R N 1.001 121.473 120.500 -0.046 0.000 4.048 203 R HA 0.338 4.679 4.340 0.000 0.000 0.290 203 R C 1.224 177.473 176.300 -0.084 0.000 1.519 203 R CA -0.373 55.705 56.100 -0.038 0.000 1.446 203 R CB 0.535 30.821 30.300 -0.024 0.000 1.455 203 R HN 0.206 nan 8.270 nan 0.000 0.706 204 R N 0.311 120.711 120.500 -0.166 0.000 2.075 204 R HA -0.052 4.288 4.340 0.000 0.000 0.232 204 R C -0.213 175.839 176.300 -0.413 0.000 1.126 204 R CA 1.356 57.230 56.100 -0.378 0.000 0.963 204 R CB 0.263 30.194 30.300 -0.615 0.000 0.858 204 R HN 0.262 nan 8.270 nan 0.000 0.435 205 Y N -0.087 120.210 120.300 -0.004 0.000 2.364 205 Y HA 0.375 4.925 4.550 0.000 0.000 0.340 205 Y C -0.675 175.224 175.900 -0.001 0.000 0.975 205 Y CA -1.423 56.675 58.100 -0.004 0.000 1.089 205 Y CB 1.770 40.228 38.460 -0.003 0.000 1.192 205 Y HN -0.083 nan 8.280 nan 0.000 0.454 206 I N 4.376 125.041 120.570 0.158 0.000 2.312 206 I HA 0.161 4.331 4.170 0.000 0.000 0.290 206 I C -0.838 175.334 176.117 0.092 0.000 1.008 206 I CA -1.019 60.342 61.300 0.102 0.000 1.226 206 I CB 0.721 38.757 38.000 0.061 0.000 1.371 206 I HN 0.512 nan 8.210 nan 0.000 0.468 207 N N 6.927 125.668 118.700 0.068 0.000 2.420 207 N HA 0.332 5.072 4.740 0.000 0.000 0.249 207 N C -0.145 175.376 175.510 0.019 0.000 1.033 207 N CA -0.757 52.309 53.050 0.027 0.000 0.944 207 N CB 0.559 39.046 38.487 0.000 0.000 1.113 207 N HN 0.330 nan 8.380 nan 0.000 0.502 208 R N 1.330 121.832 120.500 0.004 0.000 2.686 208 R HA -0.089 4.251 4.340 0.000 0.000 0.279 208 R C -0.186 176.119 176.300 0.009 0.000 0.972 208 R CA 0.350 56.447 56.100 -0.005 0.000 1.103 208 R CB 0.101 30.383 30.300 -0.030 0.000 0.959 208 R HN 0.537 nan 8.270 nan 0.000 0.441 209 K N 0.851 121.262 120.400 0.018 0.000 2.535 209 K HA 0.301 4.621 4.320 0.000 0.000 0.253 209 K C 0.104 176.763 176.600 0.097 0.000 0.953 209 K CA -0.254 56.067 56.287 0.056 0.000 0.863 209 K CB 2.153 34.694 32.500 0.068 0.000 1.111 209 K HN 0.814 nan 8.250 nan 0.000 0.431 210 G N 2.875 111.746 108.800 0.118 0.000 3.227 210 G HA2 0.349 4.309 3.960 0.000 0.000 0.171 210 G HA3 0.349 4.309 3.960 0.000 0.000 0.171 210 G C -2.412 172.640 174.900 0.253 0.000 1.463 210 G CA -0.913 44.299 45.100 0.186 0.000 1.016 210 G HN 0.251 nan 8.290 nan 0.000 0.594 211 P HA 0.177 nan 4.420 nan 0.000 0.266 211 P C -0.679 176.741 177.300 0.201 0.000 1.186 211 P CA 0.225 63.523 63.100 0.330 0.000 0.767 211 P CB 0.590 32.558 31.700 0.447 0.000 0.820 212 L N 4.507 125.762 121.223 0.055 0.000 2.346 212 L HA 0.648 4.988 4.340 0.000 0.000 0.276 212 L C -0.972 175.794 176.870 -0.172 0.000 1.006 212 L CA -0.611 54.208 54.840 -0.034 0.000 0.817 212 L CB 1.297 43.281 42.059 -0.127 0.000 1.272 212 L HN 0.271 nan 8.230 nan 0.000 0.421 213 I N 5.103 125.567 120.570 -0.177 0.000 2.433 213 I HA 0.616 4.786 4.170 0.000 0.000 0.292 213 I C -1.311 174.674 176.117 -0.220 0.000 1.001 213 I CA -0.685 60.380 61.300 -0.392 0.000 1.119 213 I CB 1.725 39.228 38.000 -0.828 0.000 1.289 213 I HN 0.425 nan 8.210 nan 0.000 0.438 214 V N 7.903 127.684 119.914 -0.222 0.000 2.444 214 V HA 0.375 4.495 4.120 0.000 0.000 0.294 214 V C -0.815 175.287 176.094 0.014 0.000 1.022 214 V CA -0.599 61.685 62.300 -0.026 0.000 0.850 214 V CB 1.245 33.129 31.823 0.100 0.000 0.992 214 V HN 0.589 nan 8.190 nan 0.000 0.426 215 Y N 2.294 122.618 120.300 0.040 0.000 2.568 215 Y HA 0.750 5.300 4.550 0.000 0.000 0.327 215 Y C 0.996 176.938 175.900 0.071 0.000 1.163 215 Y CA -0.224 57.903 58.100 0.044 0.000 1.219 215 Y CB 2.406 40.871 38.460 0.008 0.000 1.308 215 Y HN 0.609 nan 8.280 nan 0.000 0.503 216 G N 0.890 109.454 108.800 -0.393 0.000 4.683 216 G HA2 0.143 4.103 3.960 0.000 0.000 0.273 216 G HA3 0.143 4.103 3.960 0.000 0.000 0.273 216 G C -0.974 173.980 174.900 0.090 0.000 1.065 216 G CA -0.254 44.799 45.100 -0.078 0.000 0.837 216 G HN 0.494 nan 8.290 nan 0.000 0.526 217 T N 0.961 115.701 114.554 0.310 0.000 2.743 217 T HA 0.185 4.535 4.350 0.000 0.000 0.293 217 T C 1.247 176.031 174.700 0.139 0.000 0.945 217 T CA -0.175 62.070 62.100 0.242 0.000 1.030 217 T CB 1.769 70.778 68.868 0.235 0.000 0.912 217 T HN 0.355 nan 8.240 nan 0.000 0.483 218 E N 2.658 122.912 120.200 0.090 0.000 2.160 218 E HA -0.099 4.251 4.350 0.000 0.000 0.195 218 E C 1.874 178.504 176.600 0.050 0.000 0.991 218 E CA 0.600 57.036 56.400 0.059 0.000 0.810 218 E CB -0.038 29.688 29.700 0.043 0.000 0.742 218 E HN 0.747 nan 8.360 nan 0.000 0.466 219 G N 1.008 109.838 108.800 0.050 0.000 3.352 219 G HA2 -0.028 3.932 3.960 0.000 0.000 0.236 219 G HA3 -0.028 3.932 3.960 0.000 0.000 0.236 219 G C 0.211 175.135 174.900 0.040 0.000 1.324 219 G CA 0.272 45.394 45.100 0.038 0.000 1.404 219 G HN 0.087 nan 8.290 nan 0.000 0.542 220 S N -0.860 114.870 115.700 0.051 0.000 3.614 220 S HA -0.148 4.322 4.470 0.000 0.000 0.360 220 S C 0.785 175.418 174.600 0.056 0.000 1.023 220 S CA 0.503 58.734 58.200 0.052 0.000 1.114 220 S CB -0.794 62.429 63.200 0.038 0.000 0.907 220 S HN 0.477 nan 8.310 nan 0.000 0.470 221 K N 2.153 122.598 120.400 0.075 0.000 2.150 221 K HA 0.247 4.568 4.320 0.000 0.000 0.261 221 K C 0.569 177.218 176.600 0.083 0.000 1.127 221 K CA -0.255 56.061 56.287 0.049 0.000 0.989 221 K CB -0.292 32.205 32.500 -0.005 0.000 1.475 221 K HN 0.725 nan 8.250 nan 0.000 0.391 222 I N -0.465 120.145 120.570 0.066 0.000 2.505 222 I HA 0.058 4.228 4.170 0.000 0.000 0.287 222 I C 0.602 176.742 176.117 0.040 0.000 1.104 222 I CA -0.686 60.657 61.300 0.072 0.000 1.387 222 I CB 0.662 38.701 38.000 0.066 0.000 1.404 222 I HN -0.017 nan 8.210 nan 0.000 0.528 223 V N 8.054 127.988 119.914 0.034 0.000 2.409 223 V HA -0.024 4.096 4.120 0.000 0.000 0.270 223 V C 1.522 177.647 176.094 0.052 0.000 1.019 223 V CA 0.157 62.447 62.300 -0.017 0.000 1.066 223 V CB 0.085 31.836 31.823 -0.121 0.000 1.021 223 V HN 1.034 nan 8.190 nan 0.000 0.476 224 K N 6.131 126.543 120.400 0.020 0.000 2.147 224 K HA -0.024 4.296 4.320 0.000 0.000 0.205 224 K C 1.788 178.423 176.600 0.059 0.000 1.049 224 K CA 1.964 58.273 56.287 0.037 0.000 0.936 224 K CB -0.596 31.910 32.500 0.010 0.000 0.722 224 K HN 0.623 nan 8.250 nan 0.000 0.446 225 A N 0.324 123.184 122.820 0.067 0.000 1.902 225 A HA -0.030 4.290 4.320 0.000 0.000 0.217 225 A C 2.054 179.707 177.584 0.114 0.000 1.181 225 A CA 1.272 53.353 52.037 0.074 0.000 0.623 225 A CB -0.807 18.239 19.000 0.077 0.000 0.818 225 A HN 0.434 nan 8.150 nan 0.000 0.443 226 F N -0.013 119.943 119.950 0.010 0.000 2.615 226 F HA 0.024 4.551 4.527 0.000 0.000 0.297 226 F C 2.324 178.139 175.800 0.025 0.000 1.124 226 F CA 0.977 58.992 58.000 0.026 0.000 1.451 226 F CB 0.110 39.132 39.000 0.036 0.000 1.103 226 F HN 0.165 nan 8.300 nan 0.000 0.569 227 R N 0.713 121.338 120.500 0.207 0.000 2.189 227 R HA -0.135 4.205 4.340 0.000 0.000 0.223 227 R C 0.641 176.977 176.300 0.060 0.000 1.092 227 R CA 1.437 57.617 56.100 0.134 0.000 0.989 227 R CB -0.822 29.538 30.300 0.099 0.000 0.876 227 R HN 0.222 nan 8.270 nan 0.000 0.457 228 N N 0.084 118.797 118.700 0.021 0.000 2.235 228 N HA 0.193 4.933 4.740 0.000 0.000 0.209 228 N C -0.503 174.977 175.510 -0.050 0.000 1.122 228 N CA -0.095 52.949 53.050 -0.010 0.000 0.845 228 N CB 0.260 38.742 38.487 -0.009 0.000 1.004 228 N HN 0.102 nan 8.380 nan 0.000 0.499 229 L N 2.013 123.180 121.223 -0.093 0.000 2.416 229 L HA 0.261 4.601 4.340 0.000 0.000 0.272 229 L C -1.772 175.047 176.870 -0.084 0.000 1.161 229 L CA -1.611 53.146 54.840 -0.139 0.000 0.845 229 L CB 0.129 41.995 42.059 -0.322 0.000 1.119 229 L HN -0.008 nan 8.230 nan 0.000 0.464 230 P HA -0.004 nan 4.420 nan 0.000 0.262 230 P C 0.787 178.058 177.300 -0.048 0.000 1.199 230 P CA 0.594 63.656 63.100 -0.064 0.000 0.763 230 P CB 0.780 32.436 31.700 -0.073 0.000 0.790 231 G N 1.811 110.596 108.800 -0.025 0.000 2.162 231 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 231 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 231 G C 0.177 175.100 174.900 0.039 0.000 0.976 231 G CA 0.052 45.154 45.100 0.003 0.000 0.655 231 G HN 0.649 nan 8.290 nan 0.000 0.533 232 V N 0.664 120.602 119.914 0.041 0.000 3.051 232 V HA 0.524 4.644 4.120 0.000 0.000 0.306 232 V C 0.115 176.271 176.094 0.104 0.000 1.083 232 V CA 0.018 62.377 62.300 0.099 0.000 1.104 232 V CB 1.373 33.255 31.823 0.098 0.000 1.027 232 V HN 0.331 nan 8.190 nan 0.000 0.483 233 D N 1.928 122.404 120.400 0.127 0.000 2.477 233 D HA 0.600 5.240 4.640 0.000 0.000 0.234 233 D C -1.152 175.216 176.300 0.113 0.000 1.048 233 D CA -0.049 54.013 54.000 0.102 0.000 0.959 233 D CB 2.284 43.131 40.800 0.077 0.000 1.408 233 D HN 0.537 nan 8.370 nan 0.000 0.496 234 V N -2.098 117.871 119.914 0.092 0.000 2.638 234 V HA 0.966 5.087 4.120 0.000 0.000 0.306 234 V C -0.675 175.457 176.094 0.064 0.000 1.052 234 V CA -0.693 61.656 62.300 0.082 0.000 0.885 234 V CB 1.185 33.071 31.823 0.104 0.000 0.999 234 V HN 0.759 nan 8.190 nan 0.000 0.424 235 A N 3.615 126.469 122.820 0.056 0.000 2.569 235 A HA 0.937 5.257 4.320 0.000 0.000 0.290 235 A C -0.893 176.748 177.584 0.094 0.000 1.136 235 A CA -0.924 51.154 52.037 0.069 0.000 0.710 235 A CB 1.765 20.803 19.000 0.064 0.000 1.303 235 A HN 0.944 nan 8.150 nan 0.000 0.413 236 N N -0.966 117.790 118.700 0.095 0.000 2.443 236 N HA 0.494 5.235 4.740 0.000 0.000 0.293 236 N C 0.951 176.515 175.510 0.091 0.000 1.159 236 N CA -0.720 52.390 53.050 0.100 0.000 0.904 236 N CB 1.651 40.192 38.487 0.089 0.000 1.214 236 N HN 0.216 nan 8.380 nan 0.000 0.513 237 V N 0.822 120.782 119.914 0.076 0.000 2.343 237 V HA -0.207 3.913 4.120 0.000 0.000 0.247 237 V C 1.151 177.264 176.094 0.032 0.000 1.051 237 V CA 1.729 64.062 62.300 0.054 0.000 1.036 237 V CB -0.610 31.212 31.823 -0.001 0.000 0.654 237 V HN 0.666 nan 8.190 nan 0.000 0.451 238 E N 0.638 120.855 120.200 0.030 0.000 2.510 238 E HA -0.135 4.215 4.350 0.000 0.000 0.202 238 E C 1.412 178.031 176.600 0.033 0.000 1.072 238 E CA 0.622 57.037 56.400 0.026 0.000 0.883 238 E CB -0.182 29.533 29.700 0.025 0.000 0.818 238 E HN 0.829 nan 8.360 nan 0.000 0.548 239 R N -1.076 119.450 120.500 0.043 0.000 2.534 239 R HA 0.246 4.587 4.340 0.000 0.000 0.438 239 R C -0.535 175.797 176.300 0.053 0.000 0.913 239 R CA -0.345 55.782 56.100 0.044 0.000 1.130 239 R CB -0.519 29.807 30.300 0.044 0.000 1.611 239 R HN -0.068 nan 8.270 nan 0.000 0.571 240 L N 2.331 123.589 121.223 0.059 0.000 2.506 240 L HA 0.145 4.485 4.340 0.000 0.000 0.281 240 L C 0.141 177.045 176.870 0.058 0.000 1.228 240 L CA 0.389 55.271 54.840 0.070 0.000 0.850 240 L CB 0.394 42.502 42.059 0.081 0.000 1.110 240 L HN 0.589 nan 8.230 nan 0.000 0.496 241 N N 1.102 119.840 118.700 0.064 0.000 2.831 241 N HA 0.225 4.965 4.740 0.000 0.000 0.276 241 N C 0.351 175.904 175.510 0.070 0.000 1.416 241 N CA -0.932 52.154 53.050 0.060 0.000 0.799 241 N CB 0.559 39.081 38.487 0.057 0.000 1.554 241 N HN 0.388 nan 8.380 nan 0.000 0.541 242 L N 0.239 121.507 121.223 0.075 0.000 2.046 242 L HA 0.008 4.348 4.340 0.000 0.000 0.208 242 L C 1.390 178.332 176.870 0.120 0.000 1.077 242 L CA 1.730 56.626 54.840 0.093 0.000 0.747 242 L CB -1.015 41.107 42.059 0.104 0.000 0.896 242 L HN 0.727 nan 8.230 nan 0.000 0.432 243 L N 0.147 121.448 121.223 0.129 0.000 2.191 243 L HA -0.204 4.136 4.340 0.000 0.000 0.212 243 L C 2.369 179.310 176.870 0.117 0.000 1.103 243 L CA 1.368 56.301 54.840 0.155 0.000 0.769 243 L CB -0.845 41.294 42.059 0.133 0.000 0.908 243 L HN 0.282 nan 8.230 nan 0.000 0.438 244 D N -0.444 120.011 120.400 0.092 0.000 2.084 244 D HA -0.155 4.485 4.640 0.000 0.000 0.194 244 D C 2.040 178.382 176.300 0.070 0.000 0.990 244 D CA 1.163 55.208 54.000 0.075 0.000 0.826 244 D CB 0.067 40.909 40.800 0.070 0.000 0.971 244 D HN 0.186 nan 8.370 nan 0.000 0.453 245 L N -0.206 121.068 121.223 0.084 0.000 2.418 245 L HA 0.148 4.488 4.340 0.000 0.000 0.218 245 L C 0.982 177.906 176.870 0.091 0.000 1.125 245 L CA 0.490 55.381 54.840 0.085 0.000 0.835 245 L CB -0.504 41.620 42.059 0.109 0.000 0.953 245 L HN -0.126 nan 8.230 nan 0.000 0.454 246 A N 0.643 123.524 122.820 0.102 0.000 3.410 246 A HA 0.478 4.798 4.320 0.000 0.000 0.276 246 A C -2.457 175.186 177.584 0.098 0.000 0.995 246 A CA -0.801 51.298 52.037 0.103 0.000 0.934 246 A CB -0.037 19.025 19.000 0.104 0.000 1.191 246 A HN -0.100 nan 8.150 nan 0.000 0.511 247 P HA 0.240 nan 4.420 nan 0.000 0.263 247 P C 1.102 178.404 177.300 0.004 0.000 1.195 247 P CA 2.058 65.217 63.100 0.099 0.000 0.762 247 P CB 0.774 32.534 31.700 0.100 0.000 0.799 248 G N 3.091 111.815 108.800 -0.127 0.000 2.179 248 G HA2 -0.169 3.791 3.960 0.000 0.000 0.260 248 G HA3 -0.169 3.791 3.960 0.000 0.000 0.260 248 G C 0.849 175.231 174.900 -0.864 0.000 0.977 248 G CA 0.318 45.125 45.100 -0.487 0.000 0.641 248 G HN 1.021 nan 8.290 nan 0.000 0.533 249 G N -1.231 107.169 108.800 -0.667 0.000 2.179 249 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 249 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 249 G C 0.115 174.980 174.900 -0.057 0.000 0.977 249 G CA 1.340 46.267 45.100 -0.288 0.000 0.641 249 G HN 1.743 nan 8.290 nan 0.000 0.533 250 H N 1.121 120.118 119.070 -0.121 0.000 2.761 250 H HA 0.529 5.085 4.556 0.000 0.000 0.284 250 H C 1.467 176.806 175.328 0.017 0.000 1.105 250 H CA -0.696 55.328 56.048 -0.040 0.000 1.352 250 H CB 0.104 29.843 29.762 -0.039 0.000 1.423 250 H HN 0.528 nan 8.280 nan 0.000 0.464 251 L N 2.476 123.872 121.223 0.287 0.000 2.483 251 L HA 0.381 4.721 4.340 0.000 0.000 0.275 251 L C 0.693 177.669 176.870 0.177 0.000 1.220 251 L CA 0.338 55.293 54.840 0.193 0.000 0.833 251 L CB 0.527 42.674 42.059 0.147 0.000 1.102 251 L HN 0.909 nan 8.230 nan 0.000 0.490 252 G N 1.341 110.218 108.800 0.129 0.000 2.288 252 G HA2 -0.215 3.745 3.960 0.000 0.000 0.205 252 G HA3 -0.215 3.745 3.960 0.000 0.000 0.205 252 G C 0.126 175.087 174.900 0.102 0.000 1.071 252 G CA 0.073 45.241 45.100 0.113 0.000 0.788 252 G HN 1.009 nan 8.290 nan 0.000 0.491 253 R N -0.777 119.755 120.500 0.052 0.000 2.643 253 R HA 0.445 4.785 4.340 0.000 0.000 0.270 253 R C 0.264 176.326 176.300 -0.396 0.000 1.061 253 R CA -0.596 55.454 56.100 -0.084 0.000 1.107 253 R CB 0.171 30.477 30.300 0.009 0.000 0.999 253 R HN 0.256 nan 8.270 nan 0.000 0.460 254 F N 4.763 124.113 119.950 -1.001 0.000 2.504 254 F HA 0.222 4.749 4.527 0.000 0.000 0.369 254 F C -0.457 175.164 175.800 -0.298 0.000 1.082 254 F CA 0.258 57.938 58.000 -0.533 0.000 1.216 254 F CB 0.675 39.357 39.000 -0.530 0.000 1.108 254 F HN 0.131 nan 8.300 nan 0.000 0.554 255 V N 7.476 126.740 119.914 -1.084 0.000 2.914 255 V HA 0.562 4.682 4.120 0.000 0.000 0.314 255 V C -0.992 174.502 176.094 -0.999 0.000 1.084 255 V CA -0.908 60.856 62.300 -0.893 0.000 0.963 255 V CB 2.162 33.438 31.823 -0.913 0.000 1.025 255 V HN 0.520 nan 8.190 nan 0.000 0.432 256 I N 4.144 124.254 120.570 -0.767 0.000 2.389 256 I HA 0.387 4.557 4.170 0.000 0.000 0.288 256 I C -0.939 174.811 176.117 -0.611 0.000 0.999 256 I CA -0.465 60.499 61.300 -0.560 0.000 1.129 256 I CB 1.252 39.027 38.000 -0.375 0.000 1.288 256 I HN 0.688 nan 8.210 nan 0.000 0.444 257 W N 4.769 126.018 121.300 -0.086 0.000 2.433 257 W HA 0.418 5.078 4.660 0.000 0.000 0.315 257 W C 0.703 177.185 176.519 -0.062 0.000 1.087 257 W CA -0.611 56.719 57.345 -0.024 0.000 1.205 257 W CB 1.223 30.787 29.460 0.174 0.000 1.288 257 W HN 0.355 nan 8.180 nan 0.000 0.504 258 T N 1.923 116.534 114.554 0.096 0.000 2.932 258 T HA -0.096 4.254 4.350 0.000 0.000 0.312 258 T C 1.278 176.020 174.700 0.070 0.000 1.071 258 T CA -0.134 61.942 62.100 -0.040 0.000 1.128 258 T CB 1.053 69.637 68.868 -0.473 0.000 0.984 258 T HN 0.566 nan 8.240 nan 0.000 0.549 259 E N 1.357 121.580 120.200 0.038 0.000 2.085 259 E HA -0.137 4.213 4.350 0.000 0.000 0.194 259 E C 1.947 178.590 176.600 0.072 0.000 0.994 259 E CA 1.105 57.542 56.400 0.062 0.000 0.801 259 E CB -0.003 29.705 29.700 0.014 0.000 0.743 259 E HN 0.552 nan 8.360 nan 0.000 0.453 260 S N -0.174 115.525 115.700 -0.003 0.000 2.515 260 S HA -0.004 4.466 4.470 0.000 0.000 0.231 260 S C 1.633 176.195 174.600 -0.063 0.000 0.987 260 S CA 0.537 58.721 58.200 -0.027 0.000 0.936 260 S CB 0.153 63.332 63.200 -0.034 0.000 0.766 260 S HN 0.391 nan 8.310 nan 0.000 0.528 261 A N 0.705 123.474 122.820 -0.084 0.000 1.872 261 A HA 0.051 4.371 4.320 0.000 0.000 0.214 261 A C 1.769 179.325 177.584 -0.046 0.000 1.187 261 A CA 0.848 52.865 52.037 -0.033 0.000 0.614 261 A CB -0.790 18.249 19.000 0.066 0.000 0.826 261 A HN 0.495 nan 8.150 nan 0.000 0.442 262 F N 1.551 121.440 119.950 -0.102 0.000 2.126 262 F HA -0.178 4.349 4.527 0.000 0.000 0.299 262 F C 2.164 177.865 175.800 -0.165 0.000 1.096 262 F CA 2.114 59.980 58.000 -0.223 0.000 1.255 262 F CB 0.116 39.023 39.000 -0.155 0.000 0.997 262 F HN 0.295 nan 8.300 nan 0.000 0.479 263 K N -0.220 120.198 120.400 0.030 0.000 2.469 263 K HA 0.084 4.404 4.320 0.000 0.000 0.201 263 K C 0.920 177.479 176.600 -0.068 0.000 1.028 263 K CA 0.223 56.506 56.287 -0.006 0.000 1.170 263 K CB -0.015 32.531 32.500 0.076 0.000 0.874 263 K HN 0.275 nan 8.250 nan 0.000 0.507 264 K N 0.505 120.837 120.400 -0.113 0.000 2.360 264 K HA 0.170 4.490 4.320 0.000 0.000 0.196 264 K C 1.511 178.012 176.600 -0.165 0.000 1.049 264 K CA -0.092 56.132 56.287 -0.104 0.000 1.049 264 K CB 0.332 32.791 32.500 -0.067 0.000 0.881 264 K HN 0.115 nan 8.250 nan 0.000 0.542 265 L N 1.534 122.577 121.223 -0.301 0.000 2.395 265 L HA -0.061 4.279 4.340 0.000 0.000 0.218 265 L C 1.687 178.320 176.870 -0.396 0.000 1.130 265 L CA 1.097 55.686 54.840 -0.419 0.000 0.826 265 L CB 0.066 41.663 42.059 -0.770 0.000 0.941 265 L HN 0.165 nan 8.230 nan 0.000 0.451 266 E N -0.058 119.950 120.200 -0.321 0.000 2.085 266 E HA -0.206 4.144 4.350 0.000 0.000 0.194 266 E C 0.839 177.340 176.600 -0.165 0.000 0.994 266 E CA 0.898 57.152 56.400 -0.244 0.000 0.801 266 E CB -0.062 29.548 29.700 -0.150 0.000 0.743 266 E HN 0.503 nan 8.360 nan 0.000 0.453 267 E N 1.562 121.709 120.200 -0.088 0.000 2.311 267 E HA 0.052 4.402 4.350 0.000 0.000 0.198 267 E C -0.026 176.631 176.600 0.095 0.000 1.115 267 E CA -0.083 56.338 56.400 0.034 0.000 1.140 267 E CB 0.210 29.947 29.700 0.062 0.000 1.204 267 E HN 0.100 nan 8.360 nan 0.000 0.446 268 V N -1.140 118.745 119.914 -0.048 0.000 2.740 268 V HA 0.191 4.311 4.120 0.000 0.000 0.303 268 V C -0.115 175.954 176.094 -0.042 0.000 1.054 268 V CA -0.171 62.115 62.300 -0.023 0.000 1.106 268 V CB 0.074 31.822 31.823 -0.125 0.000 0.957 268 V HN 0.001 nan 8.190 nan 0.000 0.486 304 Q N -0.671 119.131 119.800 0.003 0.000 2.686 304 Q HA 0.406 4.746 4.340 0.000 0.000 0.266 304 Q C 0.047 176.049 176.000 0.004 0.000 0.965 304 Q CA 0.453 56.258 55.803 0.004 0.000 0.894 304 Q CB 2.076 30.815 28.738 0.001 0.000 1.583 304 Q HN 0.604 nan 8.270 nan 0.000 0.405 305 S N -0.544 115.158 115.700 0.005 0.000 2.398 305 S HA 0.371 4.841 4.470 0.000 0.000 0.220 305 S C 0.620 175.225 174.600 0.008 0.000 1.046 305 S CA 0.475 58.678 58.200 0.005 0.000 0.953 305 S CB 0.490 63.693 63.200 0.005 0.000 0.856 305 S HN 0.333 nan 8.310 nan 0.000 0.506 306 V N -0.028 119.892 119.914 0.009 0.000 3.264 306 V HA 0.257 4.377 4.120 0.000 0.000 0.294 306 V C 0.922 177.024 176.094 0.013 0.000 1.429 306 V CA -0.762 61.545 62.300 0.012 0.000 1.053 306 V CB 1.926 33.757 31.823 0.013 0.000 1.128 306 V HN 0.105 nan 8.190 nan 0.000 0.452 307 V N 1.176 121.099 119.914 0.016 0.000 2.343 307 V HA -0.200 3.920 4.120 0.000 0.000 0.247 307 V C 2.246 178.348 176.094 0.014 0.000 1.051 307 V CA 2.356 64.665 62.300 0.016 0.000 1.036 307 V CB -0.650 31.184 31.823 0.019 0.000 0.654 307 V HN 0.919 nan 8.190 nan 0.000 0.451 308 K N -0.014 120.395 120.400 0.014 0.000 2.097 308 K HA -0.123 4.197 4.320 0.000 0.000 0.206 308 K C -0.125 176.481 176.600 0.011 0.000 1.049 308 K CA 1.763 58.058 56.287 0.013 0.000 0.933 308 K CB -1.246 31.262 32.500 0.013 0.000 0.717 308 K HN 0.495 nan 8.250 nan 0.000 0.442 309 P HA -0.115 nan 4.420 nan 0.000 0.217 309 P C 1.233 178.538 177.300 0.009 0.000 1.151 309 P CA 1.003 64.108 63.100 0.008 0.000 0.828 309 P CB 0.064 31.769 31.700 0.008 0.000 0.788 310 L N -0.769 120.459 121.223 0.009 0.000 2.083 310 L HA -0.161 4.179 4.340 0.000 0.000 0.209 310 L C 2.155 179.031 176.870 0.009 0.000 1.083 310 L CA 1.329 56.175 54.840 0.009 0.000 0.752 310 L CB -0.866 41.199 42.059 0.010 0.000 0.899 310 L HN -0.023 nan 8.230 nan 0.000 0.433 311 N N 0.137 118.843 118.700 0.010 0.000 2.166 311 N HA -0.154 4.586 4.740 0.000 0.000 0.186 311 N C 1.397 176.912 175.510 0.009 0.000 1.019 311 N CA 1.192 54.248 53.050 0.010 0.000 0.856 311 N CB -0.079 38.415 38.487 0.011 0.000 0.993 311 N HN 0.272 nan 8.380 nan 0.000 0.426 312 K N 0.578 120.983 120.400 0.008 0.000 2.387 312 K HA 0.103 4.423 4.320 0.000 0.000 0.198 312 K C 0.084 176.688 176.600 0.007 0.000 1.022 312 K CA 0.327 56.618 56.287 0.007 0.000 1.128 312 K CB 0.770 33.274 32.500 0.007 0.000 0.853 312 K HN 0.091 nan 8.250 nan 0.000 0.523 313 E N -0.317 119.887 120.200 0.007 0.000 2.641 313 E HA 0.079 4.429 4.350 0.000 0.000 0.224 313 E C 0.882 177.486 176.600 0.006 0.000 0.951 313 E CA 0.063 56.467 56.400 0.006 0.000 1.102 313 E CB 0.739 30.443 29.700 0.006 0.000 1.091 313 E HN -0.142 nan 8.360 nan 0.000 0.507 314 V N 0.010 119.929 119.914 0.007 0.000 3.427 314 V HA 0.300 4.420 4.120 0.000 0.000 0.305 314 V C 0.579 176.677 176.094 0.007 0.000 1.412 314 V CA 0.406 62.710 62.300 0.007 0.000 1.086 314 V CB 0.327 32.155 31.823 0.008 0.000 0.964 314 V HN -0.023 nan 8.190 nan 0.000 0.439 315 K N -0.993 119.411 120.400 0.007 0.000 1.893 315 K HA 0.642 4.962 4.320 0.000 0.000 0.252 315 K C 0.396 177.000 176.600 0.006 0.000 0.877 315 K CA -0.864 55.427 56.287 0.007 0.000 0.735 315 K CB 1.572 34.076 32.500 0.007 0.000 1.814 315 K HN -0.082 nan 8.250 nan 0.000 0.602 316 R N -0.111 120.393 120.500 0.006 0.000 3.772 316 R HA -0.317 4.023 4.340 0.000 0.000 0.480 316 R C 1.236 177.539 176.300 0.005 0.000 0.241 316 R CA 2.137 58.240 56.100 0.005 0.000 1.508 316 R CB -1.019 29.284 30.300 0.005 0.000 0.956 316 R HN 0.534 nan 8.270 nan 0.000 0.583 317 R N 1.114 121.617 120.500 0.005 0.000 2.276 317 R HA -0.007 4.333 4.340 0.000 0.000 0.203 317 R C 1.600 177.903 176.300 0.005 0.000 1.017 317 R CA 0.657 56.759 56.100 0.005 0.000 1.010 317 R CB -0.014 30.288 30.300 0.004 0.000 0.900 317 R HN 0.362 nan 8.270 nan 0.000 0.469 318 E N 0.538 120.741 120.200 0.005 0.000 2.285 318 E HA -0.079 4.272 4.350 0.000 0.000 0.194 318 E C 1.351 177.954 176.600 0.005 0.000 0.997 318 E CA 0.733 57.136 56.400 0.005 0.000 0.845 318 E CB 0.228 29.931 29.700 0.006 0.000 0.782 318 E HN 0.098 nan 8.360 nan 0.000 0.491 319 K N 0.574 120.977 120.400 0.006 0.000 2.358 319 K HA 0.096 4.416 4.320 0.000 0.000 0.197 319 K C 1.736 178.339 176.600 0.006 0.000 1.025 319 K CA -0.196 56.095 56.287 0.006 0.000 1.104 319 K CB 0.460 32.964 32.500 0.006 0.000 0.855 319 K HN -0.110 nan 8.250 nan 0.000 0.531 320 R N 1.508 122.011 120.500 0.005 0.000 2.073 320 R HA -0.060 4.280 4.340 0.000 0.000 0.229 320 R C 1.463 177.766 176.300 0.005 0.000 1.120 320 R CA 1.437 57.540 56.100 0.005 0.000 0.967 320 R CB 0.179 30.481 30.300 0.005 0.000 0.862 320 R HN 0.034 nan 8.270 nan 0.000 0.436 321 K N 0.262 120.665 120.400 0.005 0.000 2.025 321 K HA -0.076 4.244 4.320 0.000 0.000 0.207 321 K C 1.846 178.449 176.600 0.006 0.000 1.049 321 K CA 1.977 58.267 56.287 0.005 0.000 0.933 321 K CB -0.250 32.253 32.500 0.005 0.000 0.714 321 K HN 0.422 nan 8.250 nan 0.000 0.438 322 N N 0.845 119.549 118.700 0.006 0.000 2.188 322 N HA -0.096 4.644 4.740 0.000 0.000 0.184 322 N C -1.323 174.191 175.510 0.008 0.000 1.018 322 N CA 0.737 53.791 53.050 0.007 0.000 0.858 322 N CB -0.799 37.693 38.487 0.007 0.000 0.989 322 N HN 0.183 nan 8.380 nan 0.000 0.426 323 P HA -0.126 nan 4.420 nan 0.000 0.216 323 P C 1.483 178.788 177.300 0.007 0.000 1.153 323 P CA 1.075 64.180 63.100 0.008 0.000 0.848 323 P CB -0.064 31.640 31.700 0.008 0.000 0.787 324 L N -0.633 120.594 121.223 0.007 0.000 2.131 324 L HA -0.111 4.229 4.340 0.000 0.000 0.210 324 L C 2.212 179.087 176.870 0.007 0.000 1.092 324 L CA 1.595 56.439 54.840 0.006 0.000 0.759 324 L CB -0.720 41.343 42.059 0.006 0.000 0.903 324 L HN -0.021 nan 8.230 nan 0.000 0.435 325 K N -0.833 119.571 120.400 0.007 0.000 2.358 325 K HA 0.160 4.480 4.320 0.000 0.000 0.197 325 K C 0.059 176.664 176.600 0.009 0.000 1.025 325 K CA -0.040 56.251 56.287 0.007 0.000 1.104 325 K CB 0.308 32.812 32.500 0.007 0.000 0.855 325 K HN 0.232 nan 8.250 nan 0.000 0.531 326 N N -0.076 118.630 118.700 0.009 0.000 2.745 326 N HA 0.219 4.960 4.740 0.000 0.000 0.256 326 N C -1.719 173.798 175.510 0.012 0.000 1.268 326 N CA -0.352 52.705 53.050 0.011 0.000 0.887 326 N CB 2.182 40.676 38.487 0.011 0.000 1.575 326 N HN -0.266 nan 8.380 nan 0.000 0.496 327 V N 0.331 120.253 119.914 0.014 0.000 3.119 327 V HA 0.945 5.065 4.120 0.000 0.000 0.311 327 V C -0.875 175.230 176.094 0.018 0.000 1.259 327 V CA -0.628 61.681 62.300 0.015 0.000 1.067 327 V CB 1.761 33.593 31.823 0.015 0.000 1.123 327 V HN 0.849 nan 8.190 nan 0.000 0.463 328 A N 0.071 122.903 122.820 0.020 0.000 2.520 328 A HA 0.830 5.151 4.320 0.000 0.000 0.298 328 A C 0.098 177.698 177.584 0.027 0.000 1.051 328 A CA -0.076 51.976 52.037 0.024 0.000 0.690 328 A CB 1.432 20.446 19.000 0.023 0.000 1.281 328 A HN 2.447 nan 8.150 nan 0.000 0.402 329 A N 1.012 123.853 122.820 0.035 0.000 2.800 329 A HA 0.191 4.511 4.320 0.000 0.000 0.292 329 A C 0.844 178.454 177.584 0.044 0.000 1.474 329 A CA 0.613 52.676 52.037 0.043 0.000 0.744 329 A CB -2.908 16.117 19.000 0.042 0.000 1.044 329 A HN 2.548 nan 8.150 nan 0.000 0.489 330 V N -2.244 117.695 119.914 0.043 0.000 2.905 330 V HA -0.371 3.749 4.120 0.000 0.000 0.242 330 V C 2.041 178.177 176.094 0.070 0.000 2.576 330 V CA 2.010 64.339 62.300 0.049 0.000 2.208 330 V CB -0.845 31.001 31.823 0.038 0.000 1.391 330 V HN 2.060 nan 8.190 nan 0.000 0.489 331 L N -2.467 118.798 121.223 0.071 0.000 3.730 331 L HA -0.413 3.927 4.340 0.000 0.000 0.053 331 L C 2.071 179.022 176.870 0.134 0.000 4.266 331 L CA 2.318 57.206 54.840 0.081 0.000 0.726 331 L CB -1.429 40.667 42.059 0.062 0.000 3.467 331 L HN 0.851 nan 8.230 nan 0.000 0.870 332 K N 0.107 120.607 120.400 0.167 0.000 2.152 332 K HA -0.106 4.214 4.320 0.000 0.000 0.206 332 K C 1.870 178.727 176.600 0.429 0.000 1.048 332 K CA 1.749 58.198 56.287 0.271 0.000 0.933 332 K CB -0.204 32.501 32.500 0.341 0.000 0.721 332 K HN 0.381 nan 8.250 nan 0.000 0.447 333 L N 1.184 122.625 121.223 0.364 0.000 2.079 333 L HA -0.232 4.108 4.340 0.000 0.000 0.210 333 L C 1.928 179.269 176.870 0.784 0.000 1.081 333 L CA 0.989 56.139 54.840 0.516 0.000 0.752 333 L CB -0.568 41.844 42.059 0.589 0.000 0.896 333 L HN 0.235 nan 8.230 nan 0.000 0.433 334 N N -0.351 118.609 118.700 0.433 0.000 2.142 334 N HA -0.094 4.646 4.740 0.000 0.000 0.186 334 N C -0.728 174.931 175.510 0.248 0.000 1.023 334 N CA 1.350 54.597 53.050 0.328 0.000 0.852 334 N CB -1.393 37.179 38.487 0.143 0.000 0.998 334 N HN 0.318 nan 8.380 nan 0.000 0.424 335 P HA -0.095 nan 4.420 nan 0.000 0.216 335 P C 1.133 178.372 177.300 -0.101 0.000 1.153 335 P CA 1.289 64.359 63.100 -0.050 0.000 0.848 335 P CB -0.225 31.363 31.700 -0.186 0.000 0.787 336 Y N -1.407 118.877 120.300 -0.027 0.000 2.242 336 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 336 Y C 2.363 178.154 175.900 -0.182 0.000 1.137 336 Y CA 1.171 59.177 58.100 -0.157 0.000 1.181 336 Y CB -1.382 36.888 38.460 -0.316 0.000 0.989 336 Y HN -0.173 nan 8.280 nan 0.000 0.527 337 F N -0.744 119.298 119.950 0.152 0.000 2.146 337 F HA -0.076 4.451 4.527 0.000 0.000 0.298 337 F C 2.523 178.351 175.800 0.048 0.000 1.096 337 F CA 1.300 59.352 58.000 0.086 0.000 1.275 337 F CB -1.112 37.927 39.000 0.065 0.000 1.008 337 F HN 0.003 nan 8.300 nan 0.000 0.480 338 G N -0.342 108.580 108.800 0.204 0.000 2.422 338 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 338 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 338 G C 1.750 176.687 174.900 0.062 0.000 1.146 338 G CA 1.529 46.693 45.100 0.107 0.000 0.769 338 G HN 0.415 nan 8.290 nan 0.000 0.547 339 T N -0.274 114.302 114.554 0.036 0.000 2.708 339 T HA 0.050 4.400 4.350 0.000 0.000 0.266 339 T C 2.581 177.295 174.700 0.023 0.000 1.037 339 T CA 1.974 64.079 62.100 0.008 0.000 1.146 339 T CB -0.561 68.287 68.868 -0.033 0.000 0.865 339 T HN 0.359 nan 8.240 nan 0.000 0.435 340 A N 1.833 124.677 122.820 0.040 0.000 1.972 340 A HA 0.054 4.374 4.320 0.000 0.000 0.219 340 A C 2.454 180.071 177.584 0.054 0.000 1.169 340 A CA 1.112 53.175 52.037 0.043 0.000 0.635 340 A CB -0.486 18.541 19.000 0.046 0.000 0.810 340 A HN 0.577 nan 8.150 nan 0.000 0.446 341 R N -0.576 119.965 120.500 0.068 0.000 2.359 341 R HA 0.152 4.492 4.340 0.000 0.000 0.231 341 R C -0.436 175.888 176.300 0.040 0.000 0.913 341 R CA 0.021 56.157 56.100 0.060 0.000 1.075 341 R CB 0.252 30.597 30.300 0.074 0.000 1.087 341 R HN 0.313 nan 8.270 nan 0.000 0.515 342 K N 0.626 121.045 120.400 0.032 0.000 2.185 342 K HA 0.314 4.634 4.320 0.000 0.000 0.269 342 K C 0.383 176.992 176.600 0.015 0.000 0.987 342 K CA -0.185 56.114 56.287 0.021 0.000 0.865 342 K CB 1.353 33.861 32.500 0.014 0.000 1.090 342 K HN -0.133 nan 8.250 nan 0.000 0.450 343 M N 0.596 120.204 119.600 0.012 0.000 2.156 343 M HA 0.091 4.571 4.480 0.000 0.000 0.435 343 M C -0.262 176.043 176.300 0.009 0.000 0.936 343 M CA -0.193 55.114 55.300 0.011 0.000 1.097 343 M CB 0.137 32.746 32.600 0.014 0.000 2.265 343 M HN 0.578 nan 8.290 nan 0.000 0.772 344 A N 2.691 125.515 122.820 0.008 0.000 2.488 344 A HA 0.584 4.904 4.320 0.000 0.000 0.249 344 A C 0.448 178.035 177.584 0.005 0.000 1.083 344 A CA 1.136 53.176 52.037 0.006 0.000 0.768 344 A CB -0.340 18.664 19.000 0.006 0.000 1.017 344 A HN 0.624 nan 8.150 nan 0.000 0.496 345 T N -0.136 114.420 114.554 0.005 0.000 3.067 345 T HA -0.021 4.329 4.350 0.000 0.000 0.423 345 T C -0.097 174.606 174.700 0.005 0.000 1.445 345 T CA -0.246 61.856 62.100 0.004 0.000 0.989 345 T CB -1.189 67.681 68.868 0.003 0.000 1.608 345 T HN 0.650 nan 8.240 nan 0.000 0.442 346 L N 1.166 122.392 121.223 0.004 0.000 2.515 346 L HA 0.410 4.750 4.340 0.000 0.000 0.223 346 L C 2.869 179.742 176.870 0.004 0.000 1.079 346 L CA 0.640 55.483 54.840 0.004 0.000 0.857 346 L CB -0.579 41.482 42.059 0.004 0.000 1.050 346 L HN 0.928 nan 8.230 nan 0.000 0.476 347 A N 0.881 123.704 122.820 0.004 0.000 1.873 347 A HA -0.137 4.183 4.320 0.000 0.000 0.215 347 A C 1.105 178.692 177.584 0.004 0.000 1.186 347 A CA 1.113 53.152 52.037 0.004 0.000 0.616 347 A CB -0.376 18.627 19.000 0.004 0.000 0.823 347 A HN 0.607 nan 8.150 nan 0.000 0.442 348 E N -2.121 118.082 120.200 0.004 0.000 3.901 348 E HA -0.184 4.166 4.350 0.000 0.000 0.244 348 E C 0.394 176.997 176.600 0.003 0.000 1.541 348 E CA 0.723 57.125 56.400 0.004 0.000 2.460 348 E CB -1.190 28.512 29.700 0.003 0.000 2.111 348 E HN 1.654 nan 8.360 nan 0.000 0.428 349 A N -1.128 121.694 122.820 0.003 0.000 2.399 349 A HA 0.540 4.860 4.320 0.000 0.000 0.218 349 A C 0.796 178.382 177.584 0.002 0.000 2.864 349 A CA 0.911 52.950 52.037 0.003 0.000 1.547 349 A CB -0.512 18.490 19.000 0.003 0.000 0.283 349 A HN 1.423 nan 8.150 nan 0.000 0.542 350 A N -0.276 122.545 122.820 0.002 0.000 2.150 350 A HA 0.329 4.649 4.320 0.000 0.000 0.191 350 A C 1.493 179.078 177.584 0.001 0.000 1.591 350 A CA 0.720 52.758 52.037 0.002 0.000 1.142 350 A CB 0.040 19.041 19.000 0.002 0.000 1.326 350 A HN 0.210 nan 8.150 nan 0.000 0.470 351 R N 0.097 120.598 120.500 0.002 0.000 2.280 351 R HA 0.157 4.497 4.340 0.000 0.000 0.207 351 R C 1.505 177.806 176.300 0.001 0.000 1.043 351 R CA 0.696 56.796 56.100 0.001 0.000 1.006 351 R CB -0.097 30.205 30.300 0.002 0.000 0.885 351 R HN 0.433 nan 8.270 nan 0.000 0.467 352 I N 1.001 121.572 120.570 0.002 0.000 2.676 352 I HA -0.182 3.988 4.170 0.000 0.000 0.259 352 I C 1.558 177.676 176.117 0.001 0.000 1.194 352 I CA 1.414 62.715 61.300 0.002 0.000 1.473 352 I CB -0.005 37.996 38.000 0.002 0.000 1.096 352 I HN 0.081 nan 8.210 nan 0.000 0.443 353 K N 0.179 120.580 120.400 0.001 0.000 2.334 353 K HA 0.180 4.500 4.320 0.000 0.000 0.195 353 K C 1.653 178.252 176.600 -0.001 0.000 1.045 353 K CA 0.772 57.059 56.287 0.000 0.000 1.004 353 K CB 0.596 33.096 32.500 0.000 0.000 0.837 353 K HN 0.242 nan 8.250 nan 0.000 0.510 354 A N 1.055 123.875 122.820 -0.001 0.000 2.220 354 A HA 0.021 4.341 4.320 0.000 0.000 0.211 354 A C 1.536 179.118 177.584 -0.004 0.000 1.176 354 A CA 0.078 52.113 52.037 -0.002 0.000 0.834 354 A CB 0.036 19.034 19.000 -0.002 0.000 0.868 354 A HN 0.143 nan 8.150 nan 0.000 0.488 355 R N -0.428 120.070 120.500 -0.003 0.000 2.317 355 R HA 0.226 4.566 4.340 0.000 0.000 0.208 355 R C 0.644 176.942 176.300 -0.003 0.000 0.914 355 R CA 0.441 56.539 56.100 -0.004 0.000 1.060 355 R CB 0.191 30.489 30.300 -0.004 0.000 1.015 355 R HN 0.352 nan 8.270 nan 0.000 0.498 356 K N 0.610 121.009 120.400 -0.002 0.000 4.450 356 K HA 0.168 4.488 4.320 0.000 0.000 0.247 356 K C 0.125 176.724 176.600 -0.001 0.000 1.242 356 K CA -0.145 56.142 56.287 -0.001 0.000 1.820 356 K CB 0.559 33.059 32.500 -0.000 0.000 2.701 356 K HN -0.213 nan 8.250 nan 0.000 0.569 357 E N -0.196 120.004 120.200 -0.000 0.000 4.363 357 E HA -0.294 4.056 4.350 0.000 0.000 0.168 357 E C 1.160 177.760 176.600 0.001 0.000 1.142 357 E CA 2.091 58.492 56.400 0.000 0.000 2.522 357 E CB -1.010 28.690 29.700 -0.000 0.000 1.706 357 E HN 0.227 nan 8.360 nan 0.000 0.510 358 K N 0.382 120.782 120.400 0.001 0.000 2.063 358 K HA -0.066 4.254 4.320 0.000 0.000 0.208 358 K C 1.981 178.582 176.600 0.002 0.000 1.048 358 K CA 1.506 57.794 56.287 0.002 0.000 0.928 358 K CB -0.137 32.364 32.500 0.002 0.000 0.713 358 K HN 0.086 nan 8.250 nan 0.000 0.442 359 L N 1.348 122.572 121.223 0.002 0.000 2.027 359 L HA -0.194 4.146 4.340 0.000 0.000 0.206 359 L C 1.868 178.740 176.870 0.003 0.000 1.074 359 L CA 1.908 56.750 54.840 0.003 0.000 0.745 359 L CB -0.779 41.282 42.059 0.002 0.000 0.898 359 L HN 0.208 nan 8.230 nan 0.000 0.433 360 D N -0.828 119.573 120.400 0.002 0.000 2.117 360 D HA -0.170 4.470 4.640 0.000 0.000 0.197 360 D C 2.320 178.622 176.300 0.003 0.000 0.987 360 D CA 1.530 55.531 54.000 0.003 0.000 0.829 360 D CB 0.338 41.139 40.800 0.002 0.000 0.961 360 D HN 0.381 nan 8.370 nan 0.000 0.460 361 S N -0.549 115.153 115.700 0.003 0.000 2.387 361 S HA -0.072 4.398 4.470 0.000 0.000 0.226 361 S C 1.792 176.395 174.600 0.004 0.000 1.026 361 S CA 0.538 58.740 58.200 0.003 0.000 0.972 361 S CB -0.234 62.968 63.200 0.003 0.000 0.814 361 S HN 0.162 nan 8.310 nan 0.000 0.477 362 K N 0.451 120.854 120.400 0.004 0.000 2.296 362 K HA 0.175 4.495 4.320 0.000 0.000 0.200 362 K C 2.300 178.903 176.600 0.006 0.000 1.048 362 K CA 0.594 56.884 56.287 0.005 0.000 0.966 362 K CB -0.033 32.469 32.500 0.005 0.000 0.754 362 K HN 0.201 nan 8.250 nan 0.000 0.466 363 R N 1.010 121.514 120.500 0.006 0.000 2.173 363 R HA -0.046 4.294 4.340 0.000 0.000 0.208 363 R C 2.055 178.359 176.300 0.006 0.000 1.035 363 R CA 1.697 57.800 56.100 0.006 0.000 1.004 363 R CB -0.552 29.751 30.300 0.005 0.000 0.917 363 R HN 0.236 nan 8.270 nan 0.000 0.462 364 T N -1.356 113.201 114.554 0.006 0.000 2.777 364 T HA -0.078 4.272 4.350 0.000 0.000 0.266 364 T C 1.715 176.419 174.700 0.007 0.000 1.040 364 T CA 1.150 63.254 62.100 0.006 0.000 1.141 364 T CB -0.180 68.691 68.868 0.005 0.000 0.868 364 T HN 0.193 nan 8.240 nan 0.000 0.444 365 K N 0.833 121.237 120.400 0.007 0.000 2.026 365 K HA 0.102 4.423 4.320 0.000 0.000 0.208 365 K C 2.400 179.007 176.600 0.010 0.000 1.048 365 K CA 1.291 57.583 56.287 0.008 0.000 0.929 365 K CB -0.445 32.060 32.500 0.007 0.000 0.713 365 K HN 0.345 nan 8.250 nan 0.000 0.439 366 L N 0.895 122.124 121.223 0.010 0.000 2.046 366 L HA -0.199 4.141 4.340 0.000 0.000 0.208 366 L C 2.733 179.611 176.870 0.013 0.000 1.077 366 L CA 1.483 56.330 54.840 0.012 0.000 0.747 366 L CB -0.636 41.429 42.059 0.011 0.000 0.896 366 L HN 0.286 nan 8.230 nan 0.000 0.432 367 S N -0.371 115.336 115.700 0.011 0.000 2.371 367 S HA -0.004 4.466 4.470 0.000 0.000 0.224 367 S C -0.625 173.983 174.600 0.013 0.000 1.029 367 S CA 0.682 58.889 58.200 0.012 0.000 0.978 367 S CB -1.116 62.090 63.200 0.009 0.000 0.833 367 S HN 0.162 nan 8.310 nan 0.000 0.466 368 P HA 0.293 nan 4.420 nan 0.000 0.259 368 P C 0.548 177.857 177.300 0.015 0.000 1.233 368 P CA 0.536 63.644 63.100 0.013 0.000 0.827 368 P CB 0.285 31.991 31.700 0.010 0.000 1.154 369 E N -0.716 119.494 120.200 0.016 0.000 2.472 369 E HA 0.023 4.373 4.350 0.000 0.000 0.196 369 E C 1.189 177.802 176.600 0.023 0.000 1.033 369 E CA 0.202 56.613 56.400 0.018 0.000 0.886 369 E CB 0.070 29.779 29.700 0.015 0.000 0.944 369 E HN 0.361 nan 8.360 nan 0.000 0.492 370 E N 1.477 121.691 120.200 0.023 0.000 2.072 370 E HA -0.155 4.195 4.350 0.000 0.000 0.191 370 E C 2.153 178.773 176.600 0.033 0.000 0.985 370 E CA 1.054 57.471 56.400 0.028 0.000 0.801 370 E CB -0.056 29.658 29.700 0.023 0.000 0.750 370 E HN 0.222 nan 8.360 nan 0.000 0.452 371 A N 1.587 124.423 122.820 0.028 0.000 1.877 371 A HA -0.100 4.220 4.320 0.000 0.000 0.216 371 A C 2.406 180.010 177.584 0.034 0.000 1.186 371 A CA 1.729 53.783 52.037 0.029 0.000 0.620 371 A CB -0.707 18.306 19.000 0.021 0.000 0.822 371 A HN 0.287 nan 8.150 nan 0.000 0.443 372 A N -0.313 122.524 122.820 0.029 0.000 1.933 372 A HA -0.141 4.179 4.320 0.000 0.000 0.218 372 A C 2.115 179.725 177.584 0.043 0.000 1.175 372 A CA 1.796 53.851 52.037 0.031 0.000 0.628 372 A CB -0.395 18.619 19.000 0.022 0.000 0.814 372 A HN 0.549 nan 8.150 nan 0.000 0.444 373 K N -0.489 119.938 120.400 0.046 0.000 2.103 373 K HA -0.017 4.303 4.320 0.000 0.000 0.204 373 K C 1.831 178.483 176.600 0.086 0.000 1.052 373 K CA 1.258 57.580 56.287 0.057 0.000 0.945 373 K CB -0.257 32.272 32.500 0.049 0.000 0.722 373 K HN 0.305 nan 8.250 nan 0.000 0.443 374 V N 1.953 121.915 119.914 0.080 0.000 2.358 374 V HA -0.229 3.891 4.120 0.000 0.000 0.246 374 V C 1.974 178.142 176.094 0.123 0.000 1.047 374 V CA 1.664 64.022 62.300 0.097 0.000 1.035 374 V CB -0.362 31.500 31.823 0.066 0.000 0.658 374 V HN 0.272 nan 8.190 nan 0.000 0.452 375 K N 0.442 120.898 120.400 0.093 0.000 2.097 375 K HA -0.090 4.230 4.320 0.000 0.000 0.206 375 K C 2.310 178.980 176.600 0.116 0.000 1.049 375 K CA 1.427 57.770 56.287 0.093 0.000 0.933 375 K CB -0.395 32.135 32.500 0.050 0.000 0.717 375 K HN 0.467 nan 8.250 nan 0.000 0.442 376 A N 1.546 124.425 122.820 0.099 0.000 1.898 376 A HA -0.085 4.236 4.320 0.000 0.000 0.216 376 A C 2.372 180.039 177.584 0.138 0.000 1.181 376 A CA 1.750 53.842 52.037 0.092 0.000 0.620 376 A CB -0.614 18.420 19.000 0.056 0.000 0.819 376 A HN 0.321 nan 8.150 nan 0.000 0.442 377 A N -0.507 122.436 122.820 0.205 0.000 1.898 377 A HA 0.166 4.487 4.320 0.000 0.000 0.216 377 A C 2.381 180.393 177.584 0.713 0.000 1.181 377 A CA 1.862 54.118 52.037 0.365 0.000 0.620 377 A CB -1.286 17.966 19.000 0.420 0.000 0.819 377 A HN 0.666 nan 8.150 nan 0.000 0.442 378 G N -0.280 108.828 108.800 0.512 0.000 2.404 378 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 378 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 378 G C 1.674 177.039 174.900 0.775 0.000 1.174 378 G CA 1.002 46.447 45.100 0.576 0.000 0.780 378 G HN 0.552 nan 8.290 nan 0.000 0.537 379 K N 0.658 121.321 120.400 0.438 0.000 2.063 379 K HA 0.003 4.324 4.320 0.000 0.000 0.208 379 K C 2.946 179.704 176.600 0.263 0.000 1.048 379 K CA 1.043 57.506 56.287 0.294 0.000 0.928 379 K CB -0.260 32.310 32.500 0.117 0.000 0.713 379 K HN 0.258 nan 8.250 nan 0.000 0.442 380 A N 0.909 123.825 122.820 0.160 0.000 1.883 380 A HA -0.187 4.133 4.320 0.000 0.000 0.217 380 A C 1.868 179.425 177.584 -0.045 0.000 1.186 380 A CA 1.508 53.539 52.037 -0.009 0.000 0.624 380 A CB -1.020 17.892 19.000 -0.147 0.000 0.822 380 A HN 0.442 nan 8.150 nan 0.000 0.444 381 W N -1.429 119.887 121.300 0.025 0.000 2.335 381 W HA -0.167 4.493 4.660 0.000 0.000 0.311 381 W C 2.210 178.669 176.519 -0.101 0.000 1.213 381 W CA 1.379 58.679 57.345 -0.075 0.000 1.274 381 W CB -0.816 28.528 29.460 -0.193 0.000 1.148 381 W HN 0.469 nan 8.180 nan 0.000 0.498 382 Y N 0.627 121.065 120.300 0.231 0.000 2.145 382 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 382 Y C 2.306 178.253 175.900 0.078 0.000 1.145 382 Y CA 1.766 59.942 58.100 0.127 0.000 1.148 382 Y CB -0.921 37.595 38.460 0.094 0.000 0.981 382 Y HN -0.104 nan 8.280 nan 0.000 0.507 383 K N -0.321 120.208 120.400 0.216 0.000 2.063 383 K HA -0.196 4.124 4.320 0.000 0.000 0.208 383 K C 2.183 178.812 176.600 0.048 0.000 1.048 383 K CA 2.129 58.476 56.287 0.100 0.000 0.928 383 K CB -0.662 31.873 32.500 0.058 0.000 0.713 383 K HN 0.497 nan 8.250 nan 0.000 0.442 384 T N -0.154 114.413 114.554 0.021 0.000 2.684 384 T HA -0.124 4.227 4.350 0.000 0.000 0.267 384 T C 1.088 175.779 174.700 -0.015 0.000 1.036 384 T CA 0.818 62.894 62.100 -0.039 0.000 1.148 384 T CB -0.090 68.724 68.868 -0.090 0.000 0.863 384 T HN -0.073 nan 8.240 nan 0.000 0.436 385 M N 1.532 121.139 119.600 0.012 0.000 2.156 385 M HA 0.436 4.916 4.480 0.000 0.000 0.345 385 M C 0.290 176.601 176.300 0.020 0.000 1.398 385 M CA -0.245 55.065 55.300 0.015 0.000 1.148 385 M CB 0.307 32.921 32.600 0.024 0.000 1.663 385 M HN 0.376 nan 8.290 nan 0.000 0.464 386 I N 0.276 120.853 120.570 0.011 0.000 5.242 386 I HA 0.030 4.200 4.170 0.000 0.000 0.360 386 I C 0.024 176.147 176.117 0.010 0.000 1.201 386 I CA 0.068 61.374 61.300 0.011 0.000 1.527 386 I CB 0.877 38.880 38.000 0.004 0.000 1.769 386 I HN 0.682 nan 8.210 nan 0.000 0.603 387 S N -1.001 114.705 115.700 0.010 0.000 2.588 387 S HA 0.493 4.963 4.470 0.000 0.000 0.269 387 S C -1.245 173.373 174.600 0.029 0.000 1.157 387 S CA -0.699 57.514 58.200 0.021 0.000 0.824 387 S CB 2.605 65.819 63.200 0.022 0.000 1.126 387 S HN 0.048 nan 8.310 nan 0.000 0.464 388 D N 0.865 121.289 120.400 0.041 0.000 2.740 388 D HA 0.206 4.846 4.640 0.000 0.000 0.305 388 D C 0.793 177.124 176.300 0.051 0.000 1.583 388 D CA 0.078 54.100 54.000 0.037 0.000 0.790 388 D CB 0.871 41.682 40.800 0.018 0.000 1.187 388 D HN 0.590 nan 8.370 nan 0.000 0.447 389 S N 0.097 115.852 115.700 0.092 0.000 2.207 389 S HA 0.071 4.541 4.470 0.000 0.000 0.226 389 S C 1.265 175.952 174.600 0.145 0.000 1.286 389 S CA 0.086 58.356 58.200 0.116 0.000 1.004 389 S CB 0.701 63.989 63.200 0.147 0.000 0.907 389 S HN -0.196 nan 8.310 nan 0.000 0.443 390 D N 0.805 121.324 120.400 0.197 0.000 2.095 390 D HA -0.085 4.555 4.640 0.000 0.000 0.192 390 D C 1.946 178.472 176.300 0.376 0.000 0.990 390 D CA 1.878 56.000 54.000 0.202 0.000 0.836 390 D CB -1.162 39.701 40.800 0.105 0.000 0.979 390 D HN 0.592 nan 8.370 nan 0.000 0.447 391 Y N 1.424 121.946 120.300 0.370 0.000 2.100 391 Y HA -0.351 4.199 4.550 0.000 0.000 0.267 391 Y C 2.562 178.612 175.900 0.249 0.000 1.250 391 Y CA 1.752 60.015 58.100 0.273 0.000 1.105 391 Y CB -0.953 37.565 38.460 0.095 0.000 0.924 391 Y HN 0.010 nan 8.280 nan 0.000 0.508 392 A N -0.234 122.763 122.820 0.295 0.000 1.902 392 A HA -0.223 4.098 4.320 0.000 0.000 0.217 392 A C 2.071 179.674 177.584 0.030 0.000 1.181 392 A CA 1.881 53.998 52.037 0.134 0.000 0.623 392 A CB -0.672 18.373 19.000 0.076 0.000 0.818 392 A HN 0.595 nan 8.150 nan 0.000 0.443 393 E N -0.994 119.170 120.200 -0.060 0.000 2.077 393 E HA -0.164 4.186 4.350 0.000 0.000 0.193 393 E C 1.659 178.059 176.600 -0.332 0.000 0.989 393 E CA 1.366 57.557 56.400 -0.348 0.000 0.800 393 E CB -0.322 29.121 29.700 -0.429 0.000 0.746 393 E HN 0.701 nan 8.360 nan 0.000 0.452 394 F N 1.692 121.669 119.950 0.045 0.000 2.095 394 F HA -0.212 4.315 4.527 0.000 0.000 0.298 394 F C 2.126 177.967 175.800 0.067 0.000 1.104 394 F CA 1.206 59.274 58.000 0.115 0.000 1.232 394 F CB -0.427 38.598 39.000 0.042 0.000 0.987 394 F HN -0.052 nan 8.300 nan 0.000 0.475 395 D N 0.084 120.614 120.400 0.217 0.000 2.092 395 D HA -0.180 4.460 4.640 0.000 0.000 0.193 395 D C 2.014 178.355 176.300 0.069 0.000 0.994 395 D CA 1.283 55.359 54.000 0.126 0.000 0.828 395 D CB -0.656 40.210 40.800 0.109 0.000 0.963 395 D HN 0.160 nan 8.370 nan 0.000 0.450 396 N N 0.090 118.789 118.700 -0.003 0.000 2.043 396 N HA -0.140 4.600 4.740 0.000 0.000 0.193 396 N C 1.882 177.340 175.510 -0.087 0.000 1.037 396 N CA 0.708 53.752 53.050 -0.010 0.000 0.851 396 N CB -0.639 37.791 38.487 -0.094 0.000 1.027 396 N HN 0.143 nan 8.380 nan 0.000 0.422 397 F N 1.744 121.475 119.950 -0.365 0.000 2.095 397 F HA -0.198 4.329 4.527 0.000 0.000 0.298 397 F C 2.797 178.390 175.800 -0.344 0.000 1.104 397 F CA 1.417 58.984 58.000 -0.722 0.000 1.232 397 F CB -1.159 37.489 39.000 -0.587 0.000 0.987 397 F HN 0.099 nan 8.300 nan 0.000 0.475 398 S N 0.129 115.881 115.700 0.086 0.000 2.359 398 S HA -0.284 4.186 4.470 0.000 0.000 0.224 398 S C 2.169 176.824 174.600 0.091 0.000 1.035 398 S CA 1.483 59.732 58.200 0.082 0.000 1.018 398 S CB -0.731 62.528 63.200 0.098 0.000 0.876 398 S HN 0.421 nan 8.310 nan 0.000 0.448 399 K N 0.193 120.661 120.400 0.114 0.000 2.026 399 K HA -0.136 4.184 4.320 0.000 0.000 0.208 399 K C 1.847 178.586 176.600 0.231 0.000 1.048 399 K CA 1.562 57.935 56.287 0.144 0.000 0.929 399 K CB -0.432 32.154 32.500 0.145 0.000 0.713 399 K HN 0.546 nan 8.250 nan 0.000 0.439 400 W N 1.731 123.073 121.300 0.070 0.000 2.335 400 W HA -0.110 4.550 4.660 0.000 0.000 0.311 400 W C 2.223 178.785 176.519 0.071 0.000 1.213 400 W CA 0.583 57.971 57.345 0.072 0.000 1.274 400 W CB -1.161 28.365 29.460 0.111 0.000 1.148 400 W HN 0.044 nan 8.180 nan 0.000 0.498 401 L N -0.152 121.218 121.223 0.244 0.000 2.012 401 L HA -0.125 4.215 4.340 0.000 0.000 0.210 401 L C 2.624 179.561 176.870 0.111 0.000 1.073 401 L CA 1.713 56.634 54.840 0.136 0.000 0.748 401 L CB -1.526 40.569 42.059 0.060 0.000 0.891 401 L HN 0.128 nan 8.230 nan 0.000 0.431 402 G N -1.382 107.479 108.800 0.102 0.000 2.509 402 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 402 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 402 G C 1.343 176.292 174.900 0.081 0.000 1.124 402 G CA 0.528 45.675 45.100 0.080 0.000 0.776 402 G HN 0.243 nan 8.290 nan 0.000 0.547 403 V N 1.275 121.253 119.914 0.107 0.000 3.578 403 V HA 0.028 4.148 4.120 0.000 0.000 0.290 403 V C 2.710 178.857 176.094 0.089 0.000 1.376 403 V CA 1.448 63.802 62.300 0.090 0.000 1.083 403 V CB -0.062 31.816 31.823 0.092 0.000 0.911 403 V HN 0.547 nan 8.190 nan 0.000 0.433 404 T N -1.165 113.455 114.554 0.111 0.000 2.759 404 T HA -0.094 4.256 4.350 0.000 0.000 0.269 404 T C 0.795 175.532 174.700 0.062 0.000 1.042 404 T CA 1.176 63.334 62.100 0.096 0.000 1.140 404 T CB 0.055 68.991 68.868 0.114 0.000 0.864 404 T HN 0.569 nan 8.240 nan 0.000 0.455 405 Q N 0.000 119.832 119.800 0.053 0.000 2.315 405 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 405 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 405 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 405 Q HN 0.000 nan 8.270 nan 0.000 0.481