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 1ze1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKHGILVAYK PKGPTSHDVV DEVRKKLKTR KVGHGGTLDP FACGVLIIGV DATA SEQUENCE NQGTRILEFY KDLKKVYWVK MRLGLITETF DITGEVVEER EcNVTEEEIR DATA SEQUENCE EAIFSFVGEY DQVPPAXXXX XXXXXXXXXX XXXXXXXXXX PKRVKIFKIW DATA SEQUENCE DVNIEGRDVS FRVEVSPGTY IRSLCMDIGY KLGcGATAVE LVRESVGPHT DATA SEQUENCE IEESLNVFEA APEEIENRII PLEKCLEWLP RVVVHQESTK MILNGSQIHL DATA SEQUENCE EMLKEWDGFK KGEVVRVFNE EGRLLALAEA ERNSSFLETL RKHERQRRVL DATA SEQUENCE TLRKVFQT 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 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 K N 3.154 123.354 120.400 -0.333 0.000 2.156 2 K HA 0.622 4.941 4.320 -0.002 0.000 0.254 2 K C -1.390 174.866 176.600 -0.574 0.000 0.950 2 K CA -0.908 55.191 56.287 -0.312 0.000 0.849 2 K CB 1.456 33.858 32.500 -0.163 0.000 1.100 2 K HN 0.622 nan 8.250 nan 0.000 0.434 3 H N 0.278 119.309 119.070 -0.065 0.000 2.667 3 H HA 0.549 5.103 4.556 -0.002 0.000 0.353 3 H C 0.023 175.286 175.328 -0.108 0.000 1.072 3 H CA -0.618 55.382 56.048 -0.081 0.000 1.214 3 H CB 2.133 31.842 29.762 -0.088 0.000 1.600 3 H HN 0.944 nan 8.280 nan 0.000 0.527 4 G N 1.496 110.284 108.800 -0.019 0.000 2.344 4 G HA2 0.269 4.228 3.960 -0.002 0.000 0.282 4 G HA3 0.269 4.228 3.960 -0.002 0.000 0.282 4 G C -1.950 172.882 174.900 -0.113 0.000 1.281 4 G CA -0.768 44.288 45.100 -0.072 0.000 0.877 4 G HN 0.329 nan 8.290 nan 0.000 0.494 5 I N 0.805 121.284 120.570 -0.152 0.000 2.441 5 I HA 0.620 4.789 4.170 -0.002 0.000 0.295 5 I C -0.404 175.590 176.117 -0.206 0.000 0.994 5 I CA -0.890 60.260 61.300 -0.249 0.000 1.144 5 I CB 1.873 39.614 38.000 -0.432 0.000 1.314 5 I HN 0.464 nan 8.210 nan 0.000 0.445 6 L N 7.479 128.582 121.223 -0.201 0.000 2.333 6 L HA 0.545 4.883 4.340 -0.002 0.000 0.280 6 L C -1.038 175.737 176.870 -0.159 0.000 1.004 6 L CA -0.751 53.999 54.840 -0.150 0.000 0.820 6 L CB 1.898 43.888 42.059 -0.116 0.000 1.247 6 L HN 0.242 nan 8.230 nan 0.000 0.416 7 V N 5.770 125.605 119.914 -0.131 0.000 2.322 7 V HA 0.415 4.534 4.120 -0.002 0.000 0.258 7 V C 0.833 176.910 176.094 -0.029 0.000 1.074 7 V CA -0.376 61.869 62.300 -0.092 0.000 0.909 7 V CB 0.576 32.365 31.823 -0.056 0.000 1.090 7 V HN 0.872 nan 8.190 nan 0.000 0.486 8 A N 4.792 127.595 122.820 -0.028 0.000 2.295 8 A HA 0.731 5.049 4.320 -0.002 0.000 0.318 8 A C -1.024 176.601 177.584 0.070 0.000 1.134 8 A CA -0.524 51.515 52.037 0.003 0.000 0.827 8 A CB 0.800 19.769 19.000 -0.052 0.000 1.136 8 A HN 0.767 nan 8.150 nan 0.000 0.493 9 Y N 1.390 121.685 120.300 -0.009 0.000 2.331 9 Y HA 0.480 5.029 4.550 -0.002 0.000 0.338 9 Y C 0.131 176.066 175.900 0.059 0.000 0.976 9 Y CA -0.491 57.620 58.100 0.018 0.000 1.137 9 Y CB 1.095 39.568 38.460 0.022 0.000 1.172 9 Y HN 0.630 nan 8.280 nan 0.000 0.478 10 K N 9.002 129.030 120.400 -0.618 0.000 2.253 10 K HA 0.417 4.735 4.320 -0.002 0.000 0.277 10 K C -2.796 173.396 176.600 -0.681 0.000 1.053 10 K CA -2.010 54.033 56.287 -0.405 0.000 0.892 10 K CB 0.856 33.228 32.500 -0.213 0.000 1.102 10 K HN 0.440 nan 8.250 nan 0.000 0.469 11 P HA -0.010 nan 4.420 nan 0.000 0.272 11 P C -1.087 176.138 177.300 -0.125 0.000 1.230 11 P CA -0.413 62.609 63.100 -0.130 0.000 0.788 11 P CB 0.512 32.245 31.700 0.056 0.000 0.949 12 K N 1.688 122.056 120.400 -0.053 0.000 2.412 12 K HA 0.291 4.610 4.320 -0.002 0.000 0.281 12 K C 0.964 177.544 176.600 -0.033 0.000 1.027 12 K CA 1.069 57.331 56.287 -0.042 0.000 0.989 12 K CB -0.387 32.117 32.500 0.008 0.000 0.935 12 K HN 0.783 nan 8.250 nan 0.000 0.475 13 G N 5.296 114.082 108.800 -0.024 0.000 2.793 13 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.197 13 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.197 13 G C -2.395 172.483 174.900 -0.036 0.000 2.112 13 G CA -0.246 44.838 45.100 -0.026 0.000 1.556 13 G HN 0.639 nan 8.290 nan 0.000 0.534 14 P HA 0.383 nan 4.420 nan 0.000 0.272 14 P C 0.326 177.634 177.300 0.013 0.000 1.230 14 P CA 1.089 64.160 63.100 -0.048 0.000 0.788 14 P CB 0.850 32.472 31.700 -0.130 0.000 0.949 15 T N -2.309 112.273 114.554 0.047 0.000 2.824 15 T HA 0.197 4.546 4.350 -0.002 0.000 0.277 15 T C 1.423 176.162 174.700 0.066 0.000 0.975 15 T CA -0.446 61.685 62.100 0.051 0.000 0.966 15 T CB 0.009 68.907 68.868 0.050 0.000 1.054 15 T HN 0.254 nan 8.240 nan 0.000 0.533 16 S N -0.062 115.658 115.700 0.033 0.000 2.383 16 S HA -0.094 4.375 4.470 -0.002 0.000 0.227 16 S C 1.840 176.406 174.600 -0.057 0.000 1.026 16 S CA 1.091 59.256 58.200 -0.059 0.000 0.981 16 S CB -0.703 62.374 63.200 -0.205 0.000 0.818 16 S HN 0.811 nan 8.310 nan 0.000 0.472 17 H N 1.631 120.637 119.070 -0.107 0.000 2.421 17 H HA -0.017 4.537 4.556 -0.002 0.000 0.298 17 H C 1.760 177.103 175.328 0.025 0.000 1.087 17 H CA 1.362 57.394 56.048 -0.028 0.000 1.330 17 H CB -0.344 29.423 29.762 0.008 0.000 1.388 17 H HN 0.269 nan 8.280 nan 0.000 0.526 18 D N -0.389 120.115 120.400 0.174 0.000 2.117 18 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 18 D C 2.282 178.688 176.300 0.175 0.000 0.987 18 D CA 0.864 54.986 54.000 0.203 0.000 0.829 18 D CB -0.353 40.599 40.800 0.254 0.000 0.961 18 D HN 0.184 nan 8.370 nan 0.000 0.460 19 V N 0.558 120.533 119.914 0.103 0.000 2.343 19 V HA -0.191 3.927 4.120 -0.002 0.000 0.247 19 V C 2.634 178.639 176.094 -0.149 0.000 1.051 19 V CA 0.984 63.213 62.300 -0.119 0.000 1.036 19 V CB -0.455 31.315 31.823 -0.088 0.000 0.654 19 V HN 0.065 nan 8.190 nan 0.000 0.451 20 V N 0.103 119.968 119.914 -0.082 0.000 2.343 20 V HA -0.248 3.870 4.120 -0.002 0.000 0.247 20 V C 2.290 178.351 176.094 -0.056 0.000 1.051 20 V CA 2.120 64.379 62.300 -0.070 0.000 1.036 20 V CB -0.664 31.125 31.823 -0.056 0.000 0.654 20 V HN 0.562 nan 8.190 nan 0.000 0.451 21 D N -0.434 119.956 120.400 -0.017 0.000 2.144 21 D HA -0.169 4.470 4.640 -0.002 0.000 0.200 21 D C 2.195 178.480 176.300 -0.024 0.000 0.978 21 D CA 1.369 55.373 54.000 0.006 0.000 0.833 21 D CB 0.012 40.847 40.800 0.058 0.000 0.961 21 D HN 0.496 nan 8.370 nan 0.000 0.470 22 E N 0.634 120.788 120.200 -0.077 0.000 2.047 22 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 22 E C 2.088 178.599 176.600 -0.149 0.000 0.987 22 E CA 0.706 57.022 56.400 -0.141 0.000 0.799 22 E CB -0.169 29.269 29.700 -0.437 0.000 0.752 22 E HN 0.000 nan 8.360 nan 0.000 0.449 23 V N 0.857 120.668 119.914 -0.172 0.000 2.343 23 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 23 V C 2.615 178.657 176.094 -0.086 0.000 1.051 23 V CA 2.151 64.371 62.300 -0.133 0.000 1.036 23 V CB -0.618 31.127 31.823 -0.130 0.000 0.654 23 V HN 0.280 nan 8.190 nan 0.000 0.451 24 R N 0.363 120.822 120.500 -0.069 0.000 2.105 24 R HA -0.220 4.118 4.340 -0.002 0.000 0.239 24 R C 2.426 178.705 176.300 -0.036 0.000 1.135 24 R CA 1.997 58.069 56.100 -0.046 0.000 0.967 24 R CB -0.237 30.044 30.300 -0.031 0.000 0.861 24 R HN 0.510 nan 8.270 nan 0.000 0.442 25 K N 0.538 120.918 120.400 -0.033 0.000 2.057 25 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 25 K C 1.626 178.212 176.600 -0.024 0.000 1.050 25 K CA 1.504 57.780 56.287 -0.019 0.000 0.935 25 K CB 0.125 32.622 32.500 -0.006 0.000 0.715 25 K HN 0.138 nan 8.250 nan 0.000 0.439 26 K N 0.274 120.651 120.400 -0.038 0.000 2.186 26 K HA 0.021 4.340 4.320 -0.002 0.000 0.202 26 K C 2.071 178.648 176.600 -0.039 0.000 1.052 26 K CA 0.622 56.888 56.287 -0.036 0.000 0.965 26 K CB 0.115 32.589 32.500 -0.045 0.000 0.746 26 K HN 0.146 nan 8.250 nan 0.000 0.457 27 L N 0.670 121.864 121.223 -0.048 0.000 2.240 27 L HA -0.024 4.315 4.340 -0.002 0.000 0.211 27 L C 0.218 177.062 176.870 -0.043 0.000 1.106 27 L CA 0.388 55.197 54.840 -0.051 0.000 0.793 27 L CB -0.106 41.915 42.059 -0.064 0.000 0.927 27 L HN 0.051 nan 8.230 nan 0.000 0.446 28 K N 0.464 120.842 120.400 -0.036 0.000 3.035 28 K HA -0.161 4.158 4.320 -0.002 0.000 0.262 28 K C 0.292 176.872 176.600 -0.032 0.000 1.024 28 K CA 0.940 57.211 56.287 -0.028 0.000 0.748 28 K CB -2.056 30.430 32.500 -0.023 0.000 1.247 28 K HN 0.403 nan 8.250 nan 0.000 0.482 29 T N -1.371 113.159 114.554 -0.040 0.000 2.924 29 T HA 0.315 4.664 4.350 -0.002 0.000 0.301 29 T C 1.478 176.159 174.700 -0.031 0.000 1.120 29 T CA -0.145 61.927 62.100 -0.045 0.000 0.940 29 T CB 0.830 69.658 68.868 -0.066 0.000 1.591 29 T HN 0.472 nan 8.240 nan 0.000 0.578 30 R N -0.417 120.067 120.500 -0.028 0.000 2.279 30 R HA 0.431 4.770 4.340 -0.002 0.000 0.195 30 R C 0.148 176.444 176.300 -0.007 0.000 0.905 30 R CA 0.020 56.113 56.100 -0.011 0.000 1.044 30 R CB 0.246 30.547 30.300 0.002 0.000 1.056 30 R HN 0.296 nan 8.270 nan 0.000 0.535 31 K N 0.588 120.979 120.400 -0.014 0.000 2.550 31 K HA 0.427 4.746 4.320 -0.002 0.000 0.252 31 K C -1.975 174.610 176.600 -0.025 0.000 0.943 31 K CA -0.643 55.638 56.287 -0.010 0.000 0.806 31 K CB 2.625 35.130 32.500 0.009 0.000 1.289 31 K HN 0.010 nan 8.250 nan 0.000 0.435 32 V N 2.223 122.118 119.914 -0.031 0.000 2.808 32 V HA 0.920 5.038 4.120 -0.002 0.000 0.308 32 V C -0.089 175.975 176.094 -0.050 0.000 1.099 32 V CA -0.383 61.891 62.300 -0.044 0.000 0.920 32 V CB 1.959 33.754 31.823 -0.047 0.000 1.014 32 V HN 0.891 nan 8.190 nan 0.000 0.425 33 G N 1.666 110.429 108.800 -0.061 0.000 2.727 33 G HA2 0.804 4.762 3.960 -0.002 0.000 0.289 33 G HA3 0.804 4.762 3.960 -0.002 0.000 0.289 33 G C -1.606 173.255 174.900 -0.066 0.000 1.418 33 G CA -0.523 44.516 45.100 -0.100 0.000 0.818 33 G HN 1.151 nan 8.290 nan 0.000 0.486 34 H N -2.595 116.424 119.070 -0.085 0.000 2.949 34 H HA 0.823 5.378 4.556 -0.002 0.000 0.356 34 H C -0.238 175.076 175.328 -0.024 0.000 1.212 34 H CA -1.018 54.986 56.048 -0.073 0.000 1.136 34 H CB 2.046 31.750 29.762 -0.096 0.000 1.869 34 H HN 0.986 nan 8.280 nan 0.000 0.556 35 G N -0.732 108.181 108.800 0.187 0.000 2.719 35 G HA2 0.539 4.497 3.960 -0.002 0.000 0.284 35 G HA3 0.539 4.497 3.960 -0.002 0.000 0.284 35 G C -0.304 174.716 174.900 0.200 0.000 1.488 35 G CA -0.370 44.826 45.100 0.161 0.000 1.139 35 G HN 1.489 nan 8.290 nan 0.000 0.552 36 G N 1.747 110.674 108.800 0.211 0.000 2.940 36 G HA2 0.094 4.052 3.960 -0.002 0.000 0.273 36 G HA3 0.094 4.052 3.960 -0.002 0.000 0.273 36 G C 0.205 175.187 174.900 0.137 0.000 1.030 36 G CA -0.188 45.006 45.100 0.157 0.000 1.066 36 G HN 1.030 nan 8.290 nan 0.000 0.466 37 T N 2.030 116.658 114.554 0.124 0.000 2.855 37 T HA 0.480 4.829 4.350 -0.002 0.000 0.314 37 T C 0.870 175.602 174.700 0.053 0.000 1.077 37 T CA 0.087 62.216 62.100 0.048 0.000 1.095 37 T CB 1.140 70.046 68.868 0.063 0.000 0.987 37 T HN 0.557 nan 8.240 nan 0.000 0.546 38 L N 1.832 123.064 121.223 0.016 0.000 2.409 38 L HA 0.336 4.675 4.340 -0.002 0.000 0.272 38 L C -0.513 176.360 176.870 0.005 0.000 0.980 38 L CA -1.067 53.785 54.840 0.019 0.000 0.826 38 L CB 2.022 44.069 42.059 -0.021 0.000 1.268 38 L HN 0.615 nan 8.230 nan 0.000 0.407 39 D N 4.715 125.127 120.400 0.019 0.000 2.419 39 D HA 0.036 4.675 4.640 -0.002 0.000 0.236 39 D C -1.518 174.793 176.300 0.020 0.000 1.165 39 D CA -1.160 52.882 54.000 0.069 0.000 0.882 39 D CB 0.833 41.761 40.800 0.213 0.000 1.201 39 D HN 0.268 nan 8.370 nan 0.000 0.443 40 P HA -0.146 nan 4.420 nan 0.000 0.216 40 P C 1.267 178.612 177.300 0.075 0.000 1.150 40 P CA 1.069 64.209 63.100 0.066 0.000 0.843 40 P CB -0.041 31.711 31.700 0.087 0.000 0.787 41 F N -1.481 118.470 119.950 0.002 0.000 2.661 41 F HA 0.353 4.879 4.527 -0.002 0.000 0.298 41 F C 0.813 176.624 175.800 0.018 0.000 1.137 41 F CA -0.325 57.679 58.000 0.007 0.000 1.454 41 F CB -0.671 38.334 39.000 0.009 0.000 1.103 41 F HN -0.196 nan 8.300 nan 0.000 0.577 42 A N 0.337 122.680 122.820 -0.796 0.000 2.256 42 A HA 0.685 5.003 4.320 -0.002 0.000 0.318 42 A C -0.299 177.112 177.584 -0.289 0.000 1.103 42 A CA -0.059 51.574 52.037 -0.674 0.000 0.860 42 A CB 0.370 18.971 19.000 -0.664 0.000 1.182 42 A HN 0.729 nan 8.150 nan 0.000 0.501 43 C N -1.617 117.567 119.300 -0.194 0.000 3.090 43 C HA 1.057 5.516 4.460 -0.002 0.000 0.305 43 C C 0.352 175.251 174.990 -0.153 0.000 1.292 43 C CA 0.165 59.053 59.018 -0.217 0.000 1.482 43 C CB 0.938 28.601 27.740 -0.129 0.000 1.897 43 C HN 2.573 nan 8.230 nan 0.000 0.469 44 G N 0.331 108.939 108.800 -0.319 0.000 2.302 44 G HA2 0.395 4.354 3.960 -0.002 0.000 0.264 44 G HA3 0.395 4.354 3.960 -0.002 0.000 0.264 44 G C -1.324 173.548 174.900 -0.047 0.000 1.335 44 G CA -0.104 44.969 45.100 -0.045 0.000 0.982 44 G HN 1.599 nan 8.290 nan 0.000 0.473 45 V N 0.728 120.655 119.914 0.021 0.000 2.572 45 V HA 0.522 4.641 4.120 -0.002 0.000 0.291 45 V C 0.086 176.175 176.094 -0.009 0.000 1.039 45 V CA 0.188 62.506 62.300 0.029 0.000 1.055 45 V CB 1.018 32.868 31.823 0.046 0.000 0.969 45 V HN 0.975 nan 8.190 nan 0.000 0.482 46 L N 6.868 128.086 121.223 -0.009 0.000 2.446 46 L HA 0.602 4.941 4.340 -0.002 0.000 0.268 46 L C -0.640 176.218 176.870 -0.021 0.000 0.975 46 L CA -0.200 54.631 54.840 -0.015 0.000 0.848 46 L CB 1.386 43.417 42.059 -0.046 0.000 1.225 46 L HN 0.475 nan 8.230 nan 0.000 0.410 47 I N 6.136 126.702 120.570 -0.008 0.000 2.533 47 I HA 0.214 4.382 4.170 -0.002 0.000 0.284 47 I C -0.148 175.923 176.117 -0.077 0.000 1.109 47 I CA 0.501 61.755 61.300 -0.076 0.000 1.412 47 I CB 0.413 38.369 38.000 -0.074 0.000 1.396 47 I HN 0.344 nan 8.210 nan 0.000 0.543 48 I N 6.256 126.749 120.570 -0.130 0.000 2.389 48 I HA 0.392 4.561 4.170 -0.002 0.000 0.288 48 I C 0.614 176.646 176.117 -0.141 0.000 0.999 48 I CA -0.379 60.861 61.300 -0.102 0.000 1.129 48 I CB 1.152 39.097 38.000 -0.092 0.000 1.288 48 I HN 0.583 nan 8.210 nan 0.000 0.444 49 G N 5.592 114.325 108.800 -0.111 0.000 2.377 49 G HA2 0.550 4.509 3.960 -0.002 0.000 0.299 49 G HA3 0.550 4.509 3.960 -0.002 0.000 0.299 49 G C -0.784 174.071 174.900 -0.074 0.000 1.150 49 G CA -0.263 44.774 45.100 -0.104 0.000 0.847 49 G HN 0.332 nan 8.290 nan 0.000 0.501 50 V N 4.197 124.072 119.914 -0.065 0.000 2.407 50 V HA 0.348 4.467 4.120 -0.002 0.000 0.291 50 V C 0.365 176.448 176.094 -0.018 0.000 1.018 50 V CA -0.830 61.434 62.300 -0.060 0.000 0.842 50 V CB 0.661 32.429 31.823 -0.092 0.000 0.996 50 V HN 1.009 nan 8.190 nan 0.000 0.426 51 N N 3.235 121.937 118.700 0.003 0.000 1.293 51 N HA -0.284 4.455 4.740 -0.002 0.000 0.140 51 N C 1.310 176.927 175.510 0.178 0.000 0.753 51 N CA 1.623 54.727 53.050 0.088 0.000 0.979 51 N CB -0.581 37.939 38.487 0.055 0.000 1.228 51 N HN 0.701 nan 8.380 nan 0.000 0.509 52 Q N 1.150 121.183 119.800 0.387 0.000 2.291 52 Q HA -0.023 4.315 4.340 -0.002 0.000 0.206 52 Q C 1.952 178.051 176.000 0.166 0.000 0.976 52 Q CA 1.681 57.609 55.803 0.208 0.000 0.875 52 Q CB -0.649 28.087 28.738 -0.003 0.000 0.927 52 Q HN 0.733 nan 8.270 nan 0.000 0.450 53 G N 0.715 109.591 108.800 0.127 0.000 2.509 53 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 53 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 53 G C 1.503 176.433 174.900 0.049 0.000 1.124 53 G CA 1.390 46.515 45.100 0.042 0.000 0.776 53 G HN 0.501 nan 8.290 nan 0.000 0.547 54 T N -0.978 113.610 114.554 0.057 0.000 2.995 54 T HA -0.001 4.348 4.350 -0.002 0.000 0.269 54 T C 2.147 176.899 174.700 0.087 0.000 1.091 54 T CA 0.342 62.466 62.100 0.040 0.000 1.128 54 T CB -0.175 68.702 68.868 0.014 0.000 0.891 54 T HN 0.288 nan 8.240 nan 0.000 0.492 55 R N 1.498 122.075 120.500 0.128 0.000 2.285 55 R HA 0.143 4.481 4.340 -0.002 0.000 0.213 55 R C 1.885 178.328 176.300 0.238 0.000 1.068 55 R CA 1.064 57.257 56.100 0.155 0.000 1.004 55 R CB -0.699 29.697 30.300 0.160 0.000 0.873 55 R HN 0.705 nan 8.270 nan 0.000 0.467 56 I N -3.363 117.372 120.570 0.275 0.000 3.936 56 I HA 0.150 4.319 4.170 -0.002 0.000 0.330 56 I C 1.182 177.616 176.117 0.529 0.000 1.509 56 I CA -0.143 61.413 61.300 0.427 0.000 1.126 56 I CB 0.130 38.305 38.000 0.291 0.000 1.115 56 I HN -0.117 nan 8.210 nan 0.000 0.424 57 L N 0.767 122.188 121.223 0.330 0.000 2.141 57 L HA -0.051 4.287 4.340 -0.002 0.000 0.209 57 L C 2.528 179.601 176.870 0.340 0.000 1.094 57 L CA 1.070 56.090 54.840 0.301 0.000 0.763 57 L CB -0.334 41.789 42.059 0.107 0.000 0.908 57 L HN 0.309 nan 8.230 nan 0.000 0.437 58 E N -0.040 120.306 120.200 0.242 0.000 2.118 58 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 58 E C 2.093 178.743 176.600 0.083 0.000 0.992 58 E CA 1.403 57.858 56.400 0.093 0.000 0.804 58 E CB -0.311 29.357 29.700 -0.054 0.000 0.741 58 E HN 0.431 nan 8.360 nan 0.000 0.458 59 F N -0.268 119.788 119.950 0.176 0.000 2.171 59 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 59 F C 2.131 177.987 175.800 0.093 0.000 1.090 59 F CA 0.991 59.062 58.000 0.119 0.000 1.293 59 F CB -0.635 38.396 39.000 0.052 0.000 1.013 59 F HN 0.073 nan 8.300 nan 0.000 0.486 60 Y N 0.065 120.592 120.300 0.378 0.000 2.395 60 Y HA -0.063 4.485 4.550 -0.003 0.000 0.293 60 Y C 2.014 178.026 175.900 0.185 0.000 1.123 60 Y CA 0.850 59.128 58.100 0.297 0.000 1.227 60 Y CB -0.628 37.983 38.460 0.252 0.000 1.012 60 Y HN -0.052 nan 8.280 nan 0.000 0.552 61 K N -0.139 120.429 120.400 0.279 0.000 2.439 61 K HA -0.107 4.212 4.320 -0.002 0.000 0.197 61 K C 0.504 177.176 176.600 0.120 0.000 1.041 61 K CA 1.230 57.621 56.287 0.173 0.000 0.970 61 K CB -0.032 32.545 32.500 0.128 0.000 0.773 61 K HN 0.290 nan 8.250 nan 0.000 0.479 62 D N 0.482 120.948 120.400 0.109 0.000 2.327 62 D HA 0.062 4.700 4.640 -0.002 0.000 0.205 62 D C 0.595 176.934 176.300 0.064 0.000 0.989 62 D CA 0.257 54.299 54.000 0.070 0.000 0.873 62 D CB 0.179 41.002 40.800 0.039 0.000 0.955 62 D HN 0.018 nan 8.370 nan 0.000 0.515 63 L N 0.803 122.061 121.223 0.058 0.000 2.473 63 L HA 0.094 4.433 4.340 -0.002 0.000 0.265 63 L C 0.920 177.808 176.870 0.031 0.000 1.243 63 L CA 0.058 54.886 54.840 -0.020 0.000 0.822 63 L CB 0.319 42.346 42.059 -0.053 0.000 1.101 63 L HN -0.202 nan 8.230 nan 0.000 0.507 64 K N 0.741 121.138 120.400 -0.005 0.000 2.126 64 K HA 0.377 4.696 4.320 -0.002 0.000 0.257 64 K C -0.842 175.806 176.600 0.080 0.000 1.007 64 K CA -0.702 55.639 56.287 0.090 0.000 0.928 64 K CB 0.845 33.370 32.500 0.040 0.000 1.013 64 K HN 0.258 nan 8.250 nan 0.000 0.473 65 K N 0.685 121.166 120.400 0.135 0.000 2.316 65 K HA 0.407 4.725 4.320 -0.002 0.000 0.251 65 K C -1.322 175.310 176.600 0.054 0.000 0.934 65 K CA -0.617 55.685 56.287 0.025 0.000 0.802 65 K CB 2.125 34.624 32.500 -0.001 0.000 1.171 65 K HN 0.195 nan 8.250 nan 0.000 0.426 66 V N 4.110 123.976 119.914 -0.081 0.000 2.407 66 V HA 0.445 4.564 4.120 -0.002 0.000 0.291 66 V C -1.229 174.793 176.094 -0.119 0.000 1.018 66 V CA -0.809 61.527 62.300 0.061 0.000 0.842 66 V CB 0.497 32.435 31.823 0.192 0.000 0.996 66 V HN 0.594 nan 8.190 nan 0.000 0.426 67 Y N 2.360 122.702 120.300 0.070 0.000 2.549 67 Y HA 0.576 5.125 4.550 -0.002 0.000 0.339 67 Y C -0.553 175.320 175.900 -0.044 0.000 1.053 67 Y CA -0.883 57.225 58.100 0.015 0.000 1.105 67 Y CB 1.961 40.398 38.460 -0.039 0.000 1.258 67 Y HN 0.712 nan 8.280 nan 0.000 0.478 68 W N 3.584 124.865 121.300 -0.032 0.000 2.424 68 W HA 0.698 5.357 4.660 -0.002 0.000 0.318 68 W C -1.938 174.450 176.519 -0.219 0.000 1.016 68 W CA -0.971 56.260 57.345 -0.190 0.000 1.268 68 W CB 1.008 30.385 29.460 -0.139 0.000 1.297 68 W HN 0.414 nan 8.180 nan 0.000 0.428 69 V N 6.395 125.693 119.914 -1.026 0.000 3.019 69 V HA 0.648 4.766 4.120 -0.002 0.000 0.317 69 V C -1.185 174.167 176.094 -1.237 0.000 1.094 69 V CA -1.122 60.614 62.300 -0.939 0.000 1.000 69 V CB 2.128 33.480 31.823 -0.786 0.000 1.060 69 V HN 0.452 nan 8.190 nan 0.000 0.443 70 K N 5.372 125.348 120.400 -0.706 0.000 2.578 70 K HA 0.602 4.920 4.320 -0.002 0.000 0.250 70 K C -1.040 175.423 176.600 -0.230 0.000 0.955 70 K CA -0.604 55.388 56.287 -0.491 0.000 0.825 70 K CB 1.443 33.750 32.500 -0.322 0.000 1.151 70 K HN 0.820 nan 8.250 nan 0.000 0.432 71 M N 1.707 121.207 119.600 -0.166 0.000 2.528 71 M HA 0.559 5.037 4.480 -0.002 0.000 0.321 71 M C -0.661 175.604 176.300 -0.059 0.000 1.153 71 M CA -1.022 54.223 55.300 -0.091 0.000 0.951 71 M CB 2.114 34.673 32.600 -0.068 0.000 1.705 71 M HN 0.334 nan 8.290 nan 0.000 0.451 72 R N 2.443 122.912 120.500 -0.052 0.000 2.229 72 R HA 0.610 4.948 4.340 -0.002 0.000 0.332 72 R C -1.435 174.836 176.300 -0.048 0.000 0.989 72 R CA -0.259 55.817 56.100 -0.040 0.000 0.842 72 R CB 0.702 30.983 30.300 -0.032 0.000 1.119 72 R HN 0.888 nan 8.270 nan 0.000 0.456 73 L N 4.075 125.274 121.223 -0.041 0.000 2.380 73 L HA 0.302 4.640 4.340 -0.002 0.000 0.273 73 L C 1.176 178.023 176.870 -0.039 0.000 1.138 73 L CA 0.554 55.367 54.840 -0.045 0.000 0.832 73 L CB 1.267 43.303 42.059 -0.037 0.000 1.124 73 L HN 1.041 nan 8.230 nan 0.000 0.454 74 G N 2.926 111.700 108.800 -0.044 0.000 2.137 74 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.237 74 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.237 74 G C -0.810 174.069 174.900 -0.034 0.000 1.002 74 G CA 0.024 45.103 45.100 -0.036 0.000 0.702 74 G HN 0.440 nan 8.290 nan 0.000 0.515 75 L N 0.198 121.394 121.223 -0.045 0.000 2.436 75 L HA 0.869 5.208 4.340 -0.002 0.000 0.268 75 L C -0.736 176.102 176.870 -0.054 0.000 0.974 75 L CA -1.276 53.541 54.840 -0.040 0.000 0.826 75 L CB 1.680 43.717 42.059 -0.037 0.000 1.291 75 L HN 0.130 nan 8.230 nan 0.000 0.406 76 I N 4.359 124.911 120.570 -0.030 0.000 2.468 76 I HA 0.439 4.607 4.170 -0.002 0.000 0.285 76 I C -0.005 176.137 176.117 0.042 0.000 1.039 76 I CA -0.367 60.924 61.300 -0.015 0.000 1.074 76 I CB 2.178 40.174 38.000 -0.007 0.000 1.228 76 I HN 0.755 nan 8.210 nan 0.000 0.436 77 T N 0.159 114.766 114.554 0.089 0.000 2.922 77 T HA 0.362 4.711 4.350 -0.002 0.000 0.281 77 T C 0.806 175.585 174.700 0.133 0.000 1.005 77 T CA -0.404 61.742 62.100 0.077 0.000 0.982 77 T CB 2.203 71.085 68.868 0.023 0.000 1.158 77 T HN 0.534 nan 8.240 nan 0.000 0.566 78 E N 0.312 120.528 120.200 0.026 0.000 2.047 78 E HA -0.079 4.270 4.350 -0.002 0.000 0.191 78 E C 2.074 178.575 176.600 -0.164 0.000 0.987 78 E CA 2.158 58.531 56.400 -0.045 0.000 0.799 78 E CB -0.635 29.026 29.700 -0.065 0.000 0.752 78 E HN 0.879 nan 8.360 nan 0.000 0.449 79 T N -3.019 111.456 114.554 -0.133 0.000 3.107 79 T HA 0.131 4.480 4.350 -0.002 0.000 0.249 79 T C 0.754 175.392 174.700 -0.103 0.000 1.096 79 T CA 0.131 62.103 62.100 -0.214 0.000 1.012 79 T CB -0.488 68.282 68.868 -0.163 0.000 0.977 79 T HN 0.350 nan 8.240 nan 0.000 0.527 80 F N 1.585 121.455 119.950 -0.133 0.000 2.795 80 F HA -0.217 4.309 4.527 -0.002 0.000 0.297 80 F C -0.327 175.356 175.800 -0.194 0.000 0.699 80 F CA 0.239 58.161 58.000 -0.130 0.000 1.384 80 F CB -1.882 37.059 39.000 -0.098 0.000 1.672 80 F HN 0.548 nan 8.300 nan 0.000 0.345 81 D N -0.564 119.772 120.400 -0.108 0.000 2.596 81 D HA 0.497 5.135 4.640 -0.002 0.000 0.234 81 D C 0.650 176.783 176.300 -0.278 0.000 1.181 81 D CA -0.587 53.200 54.000 -0.355 0.000 0.856 81 D CB 0.301 40.513 40.800 -0.981 0.000 1.498 81 D HN -0.109 nan 8.370 nan 0.000 0.446 82 I N -0.896 119.526 120.570 -0.246 0.000 2.236 82 I HA -0.200 3.968 4.170 -0.002 0.000 0.249 82 I C 1.964 178.007 176.117 -0.123 0.000 1.102 82 I CA 2.078 63.300 61.300 -0.130 0.000 1.365 82 I CB -2.147 35.819 38.000 -0.058 0.000 1.051 82 I HN 0.662 nan 8.210 nan 0.000 0.420 83 T N -1.490 112.951 114.554 -0.188 0.000 3.163 83 T HA 0.255 4.604 4.350 -0.002 0.000 0.260 83 T C 1.015 175.650 174.700 -0.108 0.000 1.156 83 T CA 0.248 62.278 62.100 -0.117 0.000 1.072 83 T CB -1.292 67.517 68.868 -0.099 0.000 0.937 83 T HN 0.520 nan 8.240 nan 0.000 0.528 84 G N 0.368 109.093 108.800 -0.125 0.000 2.400 84 G HA2 0.432 4.390 3.960 -0.002 0.000 0.301 84 G HA3 0.432 4.390 3.960 -0.002 0.000 0.301 84 G C -0.854 174.014 174.900 -0.053 0.000 1.154 84 G CA -0.793 44.254 45.100 -0.088 0.000 0.852 84 G HN 0.459 nan 8.290 nan 0.000 0.511 85 E N 1.032 121.207 120.200 -0.042 0.000 2.351 85 E HA 0.113 4.462 4.350 -0.002 0.000 0.266 85 E C 0.168 176.758 176.600 -0.016 0.000 1.031 85 E CA -0.435 55.949 56.400 -0.027 0.000 0.911 85 E CB 0.630 30.315 29.700 -0.026 0.000 0.986 85 E HN 0.139 nan 8.360 nan 0.000 0.446 86 V N 6.326 126.233 119.914 -0.013 0.000 2.475 86 V HA -0.087 4.031 4.120 -0.002 0.000 0.292 86 V C 1.246 177.340 176.094 0.000 0.000 1.003 86 V CA 0.447 62.743 62.300 -0.005 0.000 1.120 86 V CB 0.447 32.266 31.823 -0.008 0.000 0.937 86 V HN 0.689 nan 8.190 nan 0.000 0.476 87 V N 1.351 121.271 119.914 0.011 0.000 3.645 87 V HA 0.486 4.605 4.120 -0.002 0.000 0.275 87 V C 0.381 176.483 176.094 0.014 0.000 1.356 87 V CA 0.505 62.813 62.300 0.013 0.000 1.051 87 V CB 0.018 31.855 31.823 0.023 0.000 0.828 87 V HN 0.889 nan 8.190 nan 0.000 0.441 88 E N 0.032 120.239 120.200 0.013 0.000 2.431 88 E HA 0.366 4.715 4.350 -0.002 0.000 0.287 88 E C -1.665 174.935 176.600 -0.000 0.000 1.032 88 E CA -0.393 56.012 56.400 0.008 0.000 0.839 88 E CB 1.907 31.616 29.700 0.016 0.000 1.218 88 E HN 0.368 nan 8.360 nan 0.000 0.424 89 E N 4.012 124.210 120.200 -0.004 0.000 2.502 89 E HA 0.295 4.643 4.350 -0.002 0.000 0.261 89 E C -0.577 176.017 176.600 -0.010 0.000 0.974 89 E CA -0.337 56.058 56.400 -0.009 0.000 0.795 89 E CB 0.872 30.567 29.700 -0.009 0.000 1.385 89 E HN 0.419 nan 8.360 nan 0.000 0.400 90 R N 1.291 121.783 120.500 -0.013 0.000 2.650 90 R HA 0.349 4.688 4.340 -0.002 0.000 0.232 90 R C -0.059 176.231 176.300 -0.016 0.000 1.247 90 R CA -0.675 55.417 56.100 -0.013 0.000 1.061 90 R CB 0.372 30.662 30.300 -0.016 0.000 1.279 90 R HN 0.296 nan 8.270 nan 0.000 0.549 91 E N 0.193 120.382 120.200 -0.017 0.000 2.199 91 E HA 0.268 4.617 4.350 -0.002 0.000 0.265 91 E C -1.626 174.961 176.600 -0.022 0.000 0.882 91 E CA -0.580 55.809 56.400 -0.017 0.000 0.759 91 E CB 1.836 31.528 29.700 -0.014 0.000 1.148 91 E HN 0.417 nan 8.360 nan 0.000 0.412 92 c N 3.969 122.556 118.600 -0.021 0.000 2.379 92 c HA 0.561 5.129 4.570 -0.002 0.000 0.323 92 c C -0.545 173.533 174.090 -0.019 0.000 1.262 92 c CA -0.640 55.674 56.329 -0.024 0.000 1.581 92 c CB -0.410 42.084 42.510 -0.028 0.000 2.221 92 c HN 0.755 nan 8.230 nan 0.000 0.497 93 N N 2.291 120.979 118.700 -0.020 0.000 2.673 93 N HA 0.323 5.062 4.740 -0.002 0.000 0.265 93 N C -0.896 174.605 175.510 -0.016 0.000 1.709 93 N CA -0.467 52.574 53.050 -0.015 0.000 0.792 93 N CB 0.060 38.539 38.487 -0.013 0.000 1.286 93 N HN 0.378 nan 8.380 nan 0.000 0.506 94 V N -2.087 117.817 119.914 -0.017 0.000 2.966 94 V HA 0.822 4.940 4.120 -0.002 0.000 0.317 94 V C 0.759 176.847 176.094 -0.010 0.000 1.070 94 V CA -0.671 61.619 62.300 -0.017 0.000 1.008 94 V CB 1.160 32.969 31.823 -0.023 0.000 1.070 94 V HN 0.432 nan 8.190 nan 0.000 0.457 95 T N -1.228 113.322 114.554 -0.007 0.000 2.899 95 T HA 0.364 4.713 4.350 -0.002 0.000 0.284 95 T C 0.761 175.464 174.700 0.005 0.000 1.004 95 T CA -0.071 62.030 62.100 0.000 0.000 1.043 95 T CB 1.132 70.001 68.868 0.002 0.000 1.013 95 T HN 0.795 nan 8.240 nan 0.000 0.518 96 E N 0.529 120.737 120.200 0.012 0.000 2.209 96 E HA -0.173 4.175 4.350 -0.002 0.000 0.196 96 E C 1.734 178.352 176.600 0.031 0.000 0.993 96 E CA 1.299 57.712 56.400 0.022 0.000 0.819 96 E CB 0.000 29.718 29.700 0.029 0.000 0.745 96 E HN 0.722 nan 8.360 nan 0.000 0.477 97 E N 0.688 120.903 120.200 0.025 0.000 2.216 97 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 97 E C 1.615 178.231 176.600 0.027 0.000 0.988 97 E CA 0.633 57.051 56.400 0.030 0.000 0.834 97 E CB 0.067 29.778 29.700 0.018 0.000 0.772 97 E HN 0.284 nan 8.360 nan 0.000 0.479 98 E N 0.079 120.287 120.200 0.012 0.000 2.158 98 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 98 E C 1.921 178.523 176.600 0.003 0.000 0.982 98 E CA 0.540 56.942 56.400 0.003 0.000 0.823 98 E CB 0.024 29.718 29.700 -0.009 0.000 0.766 98 E HN 0.274 nan 8.360 nan 0.000 0.468 99 I N 0.830 121.400 120.570 0.001 0.000 2.110 99 I HA -0.246 3.922 4.170 -0.002 0.000 0.236 99 I C 2.555 178.664 176.117 -0.014 0.000 1.068 99 I CA 1.012 62.301 61.300 -0.019 0.000 1.333 99 I CB -0.260 37.726 38.000 -0.024 0.000 1.054 99 I HN -0.005 nan 8.210 nan 0.000 0.402 100 R N 0.406 120.929 120.500 0.039 0.000 2.103 100 R HA -0.229 4.110 4.340 -0.002 0.000 0.242 100 R C 2.309 178.742 176.300 0.221 0.000 1.142 100 R CA 1.492 57.679 56.100 0.146 0.000 0.960 100 R CB -0.437 30.013 30.300 0.250 0.000 0.858 100 R HN 0.357 nan 8.270 nan 0.000 0.439 101 E N 0.765 121.044 120.200 0.132 0.000 2.085 101 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 101 E C 1.845 178.496 176.600 0.085 0.000 0.994 101 E CA 1.652 58.117 56.400 0.107 0.000 0.801 101 E CB -0.084 29.643 29.700 0.045 0.000 0.743 101 E HN 0.336 nan 8.360 nan 0.000 0.453 102 A N 1.322 124.169 122.820 0.044 0.000 1.873 102 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 102 A C 2.257 179.895 177.584 0.089 0.000 1.186 102 A CA 1.305 53.374 52.037 0.054 0.000 0.616 102 A CB -0.488 18.531 19.000 0.031 0.000 0.823 102 A HN 0.236 nan 8.150 nan 0.000 0.442 103 I N -0.804 119.718 120.570 -0.081 0.000 2.058 103 I HA -0.231 3.937 4.170 -0.002 0.000 0.235 103 I C 2.191 178.188 176.117 -0.200 0.000 1.053 103 I CA 1.602 62.704 61.300 -0.331 0.000 1.313 103 I CB -1.894 35.663 38.000 -0.738 0.000 1.039 103 I HN 0.343 nan 8.210 nan 0.000 0.396 104 F N 1.665 121.592 119.950 -0.038 0.000 2.664 104 F HA -0.118 4.407 4.527 -0.002 0.000 0.297 104 F C 2.569 178.386 175.800 0.029 0.000 1.164 104 F CA 0.853 58.860 58.000 0.011 0.000 1.472 104 F CB -0.788 38.218 39.000 0.011 0.000 1.108 104 F HN 0.187 nan 8.300 nan 0.000 0.596 105 S N -1.332 114.461 115.700 0.154 0.000 2.562 105 S HA -0.035 4.434 4.470 -0.002 0.000 0.221 105 S C 1.275 175.776 174.600 -0.165 0.000 0.975 105 S CA 0.231 58.421 58.200 -0.017 0.000 0.918 105 S CB -0.738 62.386 63.200 -0.127 0.000 0.772 105 S HN 0.303 nan 8.310 nan 0.000 0.531 106 F N 1.632 121.543 119.950 -0.065 0.000 2.727 106 F HA 0.395 4.921 4.527 -0.002 0.000 0.302 106 F C 0.509 176.331 175.800 0.036 0.000 1.097 106 F CA -0.527 57.423 58.000 -0.085 0.000 1.330 106 F CB 0.271 39.168 39.000 -0.172 0.000 1.084 106 F HN -0.028 nan 8.300 nan 0.000 0.578 107 V N 1.272 121.310 119.914 0.206 0.000 2.425 107 V HA 0.438 4.557 4.120 -0.002 0.000 0.276 107 V C 0.784 176.965 176.094 0.145 0.000 1.017 107 V CA 1.016 63.432 62.300 0.194 0.000 1.062 107 V CB -0.284 31.665 31.823 0.211 0.000 0.997 107 V HN 0.565 nan 8.190 nan 0.000 0.476 108 G N 4.873 113.755 108.800 0.137 0.000 2.011 108 G HA2 0.133 4.091 3.960 -0.002 0.000 0.054 108 G HA3 0.133 4.091 3.960 -0.002 0.000 0.054 108 G C -0.582 174.366 174.900 0.081 0.000 0.853 108 G CA 0.055 45.214 45.100 0.098 0.000 1.135 108 G HN 0.862 nan 8.290 nan 0.000 0.372 109 E N -0.796 119.478 120.200 0.123 0.000 2.381 109 E HA 0.570 4.918 4.350 -0.002 0.000 0.286 109 E C -0.969 175.749 176.600 0.197 0.000 0.960 109 E CA -0.800 55.660 56.400 0.100 0.000 0.793 109 E CB 1.583 31.290 29.700 0.011 0.000 1.225 109 E HN 1.413 nan 8.360 nan 0.000 0.420 110 Y N 0.071 120.398 120.300 0.045 0.000 2.809 110 Y HA 0.320 4.868 4.550 -0.002 0.000 0.251 110 Y C -0.710 175.225 175.900 0.058 0.000 1.136 110 Y CA -0.799 57.332 58.100 0.052 0.000 1.185 110 Y CB 0.005 38.515 38.460 0.083 0.000 1.260 110 Y HN 0.499 nan 8.280 nan 0.000 0.576 111 D N 1.868 122.155 120.400 -0.188 0.000 2.812 111 D HA -0.263 4.375 4.640 -0.002 0.000 0.237 111 D C -0.021 176.173 176.300 -0.176 0.000 1.162 111 D CA 1.227 55.147 54.000 -0.134 0.000 0.740 111 D CB -0.319 40.475 40.800 -0.010 0.000 1.000 111 D HN 0.829 nan 8.370 nan 0.000 0.416 112 Q N 0.227 119.766 119.800 -0.436 0.000 2.394 112 Q HA 0.307 4.646 4.340 -0.002 0.000 0.248 112 Q C -0.035 175.954 176.000 -0.019 0.000 0.992 112 Q CA -0.428 55.232 55.803 -0.240 0.000 0.888 112 Q CB 1.381 29.911 28.738 -0.347 0.000 1.257 112 Q HN 0.281 nan 8.270 nan 0.000 0.462 113 V N 0.540 120.475 119.914 0.035 0.000 2.628 113 V HA 0.616 4.735 4.120 -0.002 0.000 0.306 113 V C -2.575 173.427 176.094 -0.154 0.000 1.045 113 V CA -2.590 59.696 62.300 -0.024 0.000 0.905 113 V CB 1.132 32.944 31.823 -0.019 0.000 0.997 113 V HN 0.780 nan 8.190 nan 0.000 0.436 114 P HA 0.154 nan 4.420 nan 0.000 0.263 114 P C -2.408 174.606 177.300 -0.476 0.000 1.175 114 P CA -0.168 62.478 63.100 -0.758 0.000 0.761 114 P CB -0.224 31.160 31.700 -0.526 0.000 0.794 115 P HA 0.101 nan 4.420 nan 0.000 0.269 115 P C -0.748 176.243 177.300 -0.516 0.000 1.209 115 P CA 0.097 62.917 63.100 -0.467 0.000 0.776 115 P CB 0.700 32.159 31.700 -0.403 0.000 0.876 142 K N 1.971 122.378 120.400 0.011 0.000 2.484 142 K HA 0.082 4.400 4.320 -0.002 0.000 0.280 142 K C 0.554 177.133 176.600 -0.036 0.000 1.013 142 K CA -0.214 56.080 56.287 0.013 0.000 1.029 142 K CB 0.583 33.126 32.500 0.072 0.000 0.902 142 K HN -0.023 nan 8.250 nan 0.000 0.481 143 R N 4.138 124.615 120.500 -0.037 0.000 2.413 143 R HA 0.032 4.371 4.340 -0.002 0.000 0.333 143 R C -0.486 175.754 176.300 -0.099 0.000 1.074 143 R CA 0.027 56.089 56.100 -0.064 0.000 0.982 143 R CB -0.264 30.017 30.300 -0.032 0.000 0.981 143 R HN 0.416 nan 8.270 nan 0.000 0.452 144 V N 3.830 123.631 119.914 -0.187 0.000 3.403 144 V HA 0.498 4.616 4.120 -0.002 0.000 0.305 144 V C -0.479 175.504 176.094 -0.185 0.000 1.060 144 V CA -0.567 61.604 62.300 -0.215 0.000 1.053 144 V CB 1.257 32.852 31.823 -0.380 0.000 1.198 144 V HN 0.870 nan 8.190 nan 0.000 0.447 145 K N 2.994 123.271 120.400 -0.205 0.000 2.707 145 K HA 0.384 4.702 4.320 -0.002 0.000 0.283 145 K C -1.596 174.731 176.600 -0.455 0.000 1.105 145 K CA -0.379 55.734 56.287 -0.289 0.000 1.018 145 K CB 0.827 33.116 32.500 -0.352 0.000 1.315 145 K HN 0.629 nan 8.250 nan 0.000 0.495 146 I N 5.892 126.343 120.570 -0.197 0.000 2.322 146 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 146 I C 0.581 176.645 176.117 -0.088 0.000 1.060 146 I CA -0.469 60.780 61.300 -0.086 0.000 1.309 146 I CB 0.379 38.473 38.000 0.157 0.000 1.415 146 I HN 0.614 nan 8.210 nan 0.000 0.492 147 F N 5.444 125.495 119.950 0.169 0.000 2.206 147 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 147 F C 1.163 177.056 175.800 0.155 0.000 1.090 147 F CA 0.602 58.684 58.000 0.137 0.000 1.323 147 F CB -0.206 38.858 39.000 0.105 0.000 1.028 147 F HN 0.412 nan 8.300 nan 0.000 0.492 148 K N -1.019 119.618 120.400 0.395 0.000 2.658 148 K HA 0.661 4.979 4.320 -0.002 0.000 0.293 148 K C -1.554 175.365 176.600 0.532 0.000 1.026 148 K CA -0.813 55.699 56.287 0.375 0.000 0.871 148 K CB 1.672 34.312 32.500 0.233 0.000 1.524 148 K HN -0.046 nan 8.250 nan 0.000 0.400 149 I N 0.272 121.205 120.570 0.604 0.000 2.752 149 I HA 0.640 4.809 4.170 -0.002 0.000 0.295 149 I C -1.469 175.151 176.117 0.838 0.000 1.219 149 I CA -0.407 61.266 61.300 0.621 0.000 1.030 149 I CB 1.814 39.916 38.000 0.169 0.000 1.259 149 I HN 1.012 nan 8.210 nan 0.000 0.423 150 W N 2.211 123.656 121.300 0.242 0.000 2.798 150 W HA 0.509 5.168 4.660 -0.002 0.000 0.434 150 W C -1.286 175.383 176.519 0.250 0.000 1.055 150 W CA -0.689 56.826 57.345 0.283 0.000 1.205 150 W CB 0.103 29.706 29.460 0.238 0.000 1.460 150 W HN 0.382 nan 8.180 nan 0.000 0.609 151 D N 0.845 121.437 120.400 0.320 0.000 2.720 151 D HA -0.119 4.520 4.640 -0.002 0.000 0.229 151 D C -0.295 176.082 176.300 0.129 0.000 1.198 151 D CA 0.947 55.043 54.000 0.159 0.000 0.639 151 D CB -0.918 39.883 40.800 0.003 0.000 1.003 151 D HN 0.418 nan 8.370 nan 0.000 0.411 152 V N 0.911 120.930 119.914 0.176 0.000 2.649 152 V HA 0.312 4.431 4.120 -0.002 0.000 0.292 152 V C 0.787 176.957 176.094 0.125 0.000 1.055 152 V CA -0.290 62.080 62.300 0.117 0.000 1.023 152 V CB 1.662 33.521 31.823 0.060 0.000 0.992 152 V HN 0.303 nan 8.190 nan 0.000 0.480 153 N N 3.817 122.577 118.700 0.100 0.000 2.558 153 N HA 0.410 5.149 4.740 -0.002 0.000 0.285 153 N C -1.139 174.412 175.510 0.068 0.000 1.112 153 N CA -0.354 52.755 53.050 0.098 0.000 0.857 153 N CB 1.520 40.084 38.487 0.129 0.000 1.376 153 N HN 0.557 nan 8.380 nan 0.000 0.526 154 I N 1.613 122.218 120.570 0.057 0.000 2.325 154 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 154 I C 0.157 176.297 176.117 0.039 0.000 1.019 154 I CA -0.262 61.060 61.300 0.038 0.000 1.302 154 I CB 1.030 39.048 38.000 0.030 0.000 1.401 154 I HN 0.277 nan 8.210 nan 0.000 0.485 155 E N 4.684 124.903 120.200 0.032 0.000 3.108 155 E HA 0.406 4.754 4.350 -0.002 0.000 0.228 155 E C 0.457 177.070 176.600 0.021 0.000 1.176 155 E CA 0.330 56.749 56.400 0.032 0.000 0.881 155 E CB 0.943 30.669 29.700 0.042 0.000 1.354 155 E HN 0.814 nan 8.360 nan 0.000 0.400 156 G N 3.250 112.059 108.800 0.016 0.000 3.181 156 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.322 156 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.322 156 G C 0.868 175.769 174.900 0.002 0.000 1.246 156 G CA 0.701 45.806 45.100 0.009 0.000 0.989 156 G HN 0.517 nan 8.290 nan 0.000 0.607 157 R N 0.707 121.207 120.500 0.000 0.000 2.543 157 R HA 0.501 4.839 4.340 -0.002 0.000 0.323 157 R C -0.558 175.737 176.300 -0.008 0.000 1.002 157 R CA 0.424 56.519 56.100 -0.008 0.000 1.106 157 R CB 0.421 30.715 30.300 -0.010 0.000 1.280 157 R HN 0.291 nan 8.270 nan 0.000 0.549 158 D N 2.144 122.545 120.400 0.001 0.000 2.514 158 D HA 0.105 4.743 4.640 -0.002 0.000 0.267 158 D C -0.526 175.776 176.300 0.002 0.000 1.165 158 D CA -0.281 53.721 54.000 0.003 0.000 0.958 158 D CB 1.653 42.466 40.800 0.021 0.000 0.992 158 D HN 0.188 nan 8.370 nan 0.000 0.506 159 V N -0.030 119.876 119.914 -0.014 0.000 2.481 159 V HA 0.840 4.958 4.120 -0.002 0.000 0.286 159 V C 0.095 176.151 176.094 -0.063 0.000 1.042 159 V CA -0.805 61.492 62.300 -0.005 0.000 0.928 159 V CB 1.605 33.435 31.823 0.013 0.000 0.986 159 V HN 0.308 nan 8.190 nan 0.000 0.462 160 S N 5.092 120.740 115.700 -0.087 0.000 2.571 160 S HA 0.901 5.370 4.470 -0.002 0.000 0.284 160 S C -0.905 173.534 174.600 -0.268 0.000 1.128 160 S CA -0.667 57.292 58.200 -0.400 0.000 0.970 160 S CB 1.452 64.368 63.200 -0.474 0.000 1.039 160 S HN 1.492 nan 8.310 nan 0.000 0.485 161 F N -0.036 119.548 119.950 -0.609 0.000 2.726 161 F HA 0.795 5.321 4.527 -0.002 0.000 0.324 161 F C -0.517 174.943 175.800 -0.566 0.000 1.140 161 F CA -1.486 56.235 58.000 -0.464 0.000 0.964 161 F CB 1.211 39.992 39.000 -0.365 0.000 1.399 161 F HN 0.632 nan 8.300 nan 0.000 0.491 162 R N 1.116 121.397 120.500 -0.366 0.000 2.562 162 R HA 0.809 5.148 4.340 -0.002 0.000 0.298 162 R C -1.664 174.345 176.300 -0.486 0.000 0.961 162 R CA -0.996 54.704 56.100 -0.666 0.000 0.881 162 R CB 2.266 31.752 30.300 -1.356 0.000 1.159 162 R HN 0.784 nan 8.270 nan 0.000 0.450 163 V N -0.714 119.094 119.914 -0.176 0.000 2.925 163 V HA 0.553 4.672 4.120 -0.002 0.000 0.311 163 V C -0.992 175.350 176.094 0.413 0.000 1.104 163 V CA -0.948 61.498 62.300 0.242 0.000 0.954 163 V CB 1.931 33.924 31.823 0.283 0.000 1.022 163 V HN 0.850 nan 8.190 nan 0.000 0.427 164 E N 1.921 122.455 120.200 0.556 0.000 2.182 164 E HA 0.716 5.065 4.350 -0.002 0.000 0.258 164 E C -1.883 174.993 176.600 0.460 0.000 0.879 164 E CA -0.543 56.162 56.400 0.508 0.000 0.754 164 E CB 2.269 32.275 29.700 0.510 0.000 1.162 164 E HN 0.815 nan 8.360 nan 0.000 0.419 165 V N 3.384 123.530 119.914 0.387 0.000 3.102 165 V HA 0.499 4.618 4.120 -0.002 0.000 0.312 165 V C -0.438 175.798 176.094 0.236 0.000 1.135 165 V CA -0.387 62.028 62.300 0.192 0.000 1.022 165 V CB 2.325 34.225 31.823 0.128 0.000 1.056 165 V HN 0.881 nan 8.190 nan 0.000 0.436 166 S N 5.491 121.196 115.700 0.008 0.000 2.573 166 S HA 0.384 4.853 4.470 -0.002 0.000 0.277 166 S C -2.410 172.260 174.600 0.116 0.000 1.346 166 S CA -0.631 57.667 58.200 0.164 0.000 1.034 166 S CB 0.715 63.916 63.200 0.001 0.000 0.879 166 S HN 0.786 nan 8.310 nan 0.000 0.528 167 P HA 0.233 nan 4.420 nan 0.000 0.269 167 P C 0.957 178.258 177.300 0.001 0.000 1.215 167 P CA 0.910 64.058 63.100 0.080 0.000 0.780 167 P CB 0.083 31.834 31.700 0.085 0.000 0.898 168 G N 0.573 109.338 108.800 -0.057 0.000 2.143 168 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.249 168 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.249 168 G C 0.132 174.811 174.900 -0.368 0.000 0.981 168 G CA 0.115 45.099 45.100 -0.193 0.000 0.665 168 G HN 0.686 nan 8.290 nan 0.000 0.528 169 T N 0.685 115.087 114.554 -0.254 0.000 2.845 169 T HA 0.515 4.864 4.350 -0.002 0.000 0.288 169 T C -0.306 174.211 174.700 -0.306 0.000 0.980 169 T CA -0.050 61.912 62.100 -0.229 0.000 1.071 169 T CB 0.670 69.499 68.868 -0.066 0.000 0.941 169 T HN 0.212 nan 8.240 nan 0.000 0.487 170 Y N 3.477 123.763 120.300 -0.024 0.000 2.594 170 Y HA 0.247 4.796 4.550 -0.002 0.000 0.342 170 Y C 1.514 177.386 175.900 -0.046 0.000 1.010 170 Y CA -1.214 56.869 58.100 -0.029 0.000 1.270 170 Y CB -0.553 37.913 38.460 0.010 0.000 1.125 170 Y HN 0.625 nan 8.280 nan 0.000 0.513 171 I N -0.779 119.753 120.570 -0.063 0.000 2.567 171 I HA -0.158 4.010 4.170 -0.002 0.000 0.257 171 I C 2.219 178.330 176.117 -0.010 0.000 1.184 171 I CA 1.272 62.504 61.300 -0.113 0.000 1.451 171 I CB -0.218 37.549 38.000 -0.389 0.000 1.089 171 I HN 0.398 nan 8.210 nan 0.000 0.441 172 R N 1.221 121.772 120.500 0.084 0.000 2.070 172 R HA -0.090 4.248 4.340 -0.002 0.000 0.232 172 R C 2.409 178.817 176.300 0.180 0.000 1.138 172 R CA 2.050 58.241 56.100 0.151 0.000 0.936 172 R CB -0.492 29.933 30.300 0.209 0.000 0.839 172 R HN 0.478 nan 8.270 nan 0.000 0.429 173 S N 0.769 116.618 115.700 0.248 0.000 2.383 173 S HA -0.162 4.306 4.470 -0.002 0.000 0.229 173 S C 1.710 176.374 174.600 0.107 0.000 1.030 173 S CA 1.214 59.576 58.200 0.271 0.000 1.002 173 S CB -0.360 62.975 63.200 0.225 0.000 0.829 173 S HN 0.282 nan 8.310 nan 0.000 0.467 174 L N 1.341 122.615 121.223 0.085 0.000 2.079 174 L HA -0.090 4.248 4.340 -0.002 0.000 0.210 174 L C 2.231 178.997 176.870 -0.172 0.000 1.081 174 L CA 1.581 56.400 54.840 -0.035 0.000 0.752 174 L CB -0.851 41.215 42.059 0.010 0.000 0.896 174 L HN 0.311 nan 8.230 nan 0.000 0.433 175 C N -0.819 118.424 119.300 -0.096 0.000 2.422 175 C HA -0.132 4.327 4.460 -0.002 0.000 0.279 175 C C 2.725 177.592 174.990 -0.204 0.000 1.305 175 C CA 0.921 59.868 59.018 -0.118 0.000 1.757 175 C CB -0.763 26.923 27.740 -0.089 0.000 1.962 175 C HN 0.588 nan 8.230 nan 0.000 0.499 176 M N -0.123 119.310 119.600 -0.278 0.000 2.325 176 M HA -0.030 4.449 4.480 -0.002 0.000 0.265 176 M C 1.792 177.969 176.300 -0.205 0.000 1.094 176 M CA 1.419 56.492 55.300 -0.377 0.000 1.161 176 M CB -1.230 30.869 32.600 -0.834 0.000 1.358 176 M HN 0.335 nan 8.290 nan 0.000 0.446 177 D N 0.746 121.044 120.400 -0.171 0.000 2.190 177 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 177 D C 1.991 178.246 176.300 -0.076 0.000 0.992 177 D CA 1.221 55.177 54.000 -0.074 0.000 0.854 177 D CB -0.133 40.601 40.800 -0.109 0.000 0.936 177 D HN 0.380 nan 8.370 nan 0.000 0.462 178 I N 0.881 121.215 120.570 -0.392 0.000 2.202 178 I HA -0.153 4.015 4.170 -0.002 0.000 0.242 178 I C 2.669 178.764 176.117 -0.037 0.000 1.091 178 I CA 1.314 62.442 61.300 -0.287 0.000 1.368 178 I CB -0.530 37.253 38.000 -0.363 0.000 1.058 178 I HN -0.004 nan 8.210 nan 0.000 0.410 179 G N -0.112 108.644 108.800 -0.073 0.000 2.422 179 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.218 179 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.218 179 G C 1.606 176.516 174.900 0.017 0.000 1.146 179 G CA 0.673 45.747 45.100 -0.043 0.000 0.769 179 G HN 0.314 nan 8.290 nan 0.000 0.547 180 Y N 1.476 121.744 120.300 -0.053 0.000 2.049 180 Y HA -0.154 4.395 4.550 -0.002 0.000 0.277 180 Y C 2.858 178.760 175.900 0.004 0.000 1.143 180 Y CA 2.294 60.383 58.100 -0.020 0.000 1.115 180 Y CB -0.293 38.169 38.460 0.003 0.000 0.975 180 Y HN 0.103 nan 8.280 nan 0.000 0.487 181 K N -0.105 120.335 120.400 0.066 0.000 2.152 181 K HA -0.200 4.118 4.320 -0.002 0.000 0.206 181 K C 2.182 178.726 176.600 -0.094 0.000 1.048 181 K CA 1.575 57.831 56.287 -0.052 0.000 0.933 181 K CB -0.386 32.148 32.500 0.057 0.000 0.721 181 K HN 0.387 nan 8.250 nan 0.000 0.447 182 L N -1.023 120.173 121.223 -0.045 0.000 2.005 182 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 182 L C 1.829 178.642 176.870 -0.095 0.000 1.072 182 L CA 1.743 56.549 54.840 -0.057 0.000 0.744 182 L CB -0.152 41.882 42.059 -0.042 0.000 0.895 182 L HN 0.548 nan 8.230 nan 0.000 0.433 183 G N -2.081 106.647 108.800 -0.120 0.000 3.714 183 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.146 183 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.146 183 G C 1.055 175.897 174.900 -0.096 0.000 2.286 183 G CA 0.131 45.151 45.100 -0.133 0.000 1.218 183 G HN 0.312 nan 8.290 nan 0.000 0.362 184 c N 1.374 119.936 118.600 -0.064 0.000 2.462 184 c HA 0.550 5.119 4.570 -0.002 0.000 0.278 184 c C 1.719 175.786 174.090 -0.039 0.000 1.253 184 c CA 0.883 57.184 56.329 -0.045 0.000 1.713 184 c CB -1.123 41.363 42.510 -0.040 0.000 2.049 184 c HN 2.590 nan 8.230 nan 0.000 0.477 185 G N -0.057 108.713 108.800 -0.050 0.000 2.742 185 G HA2 0.531 4.489 3.960 -0.002 0.000 0.686 185 G HA3 0.531 4.489 3.960 -0.002 0.000 0.686 185 G C -0.810 174.030 174.900 -0.099 0.000 1.220 185 G CA -0.172 44.885 45.100 -0.071 0.000 0.783 185 G HN 1.755 nan 8.290 nan 0.000 0.646 186 A N 0.701 123.437 122.820 -0.141 0.000 2.435 186 A HA 1.108 5.426 4.320 -0.002 0.000 0.296 186 A C 0.317 177.790 177.584 -0.185 0.000 1.147 186 A CA 0.339 52.298 52.037 -0.131 0.000 0.775 186 A CB 1.967 20.907 19.000 -0.100 0.000 1.340 186 A HN 2.356 nan 8.150 nan 0.000 0.427 187 T N -1.498 112.976 114.554 -0.133 0.000 2.906 187 T HA 0.740 5.089 4.350 -0.002 0.000 0.295 187 T C -0.083 174.565 174.700 -0.086 0.000 1.075 187 T CA -0.034 61.990 62.100 -0.126 0.000 1.005 187 T CB 1.429 70.244 68.868 -0.088 0.000 1.136 187 T HN 1.791 nan 8.240 nan 0.000 0.498 188 A N 1.067 123.843 122.820 -0.074 0.000 2.492 188 A HA 0.536 4.855 4.320 -0.002 0.000 0.254 188 A C 0.873 178.438 177.584 -0.031 0.000 1.091 188 A CA -0.465 51.551 52.037 -0.034 0.000 0.768 188 A CB -0.152 18.861 19.000 0.021 0.000 1.028 188 A HN 0.848 nan 8.150 nan 0.000 0.498 189 V N 2.118 122.050 119.914 0.030 0.000 3.455 189 V HA 0.233 4.351 4.120 -0.002 0.000 0.250 189 V C 0.702 176.894 176.094 0.163 0.000 1.230 189 V CA 0.978 63.312 62.300 0.056 0.000 1.105 189 V CB -0.073 31.763 31.823 0.022 0.000 0.850 189 V HN 0.904 nan 8.190 nan 0.000 0.461 190 E N -0.029 120.278 120.200 0.178 0.000 2.375 190 E HA 0.543 4.891 4.350 -0.002 0.000 0.280 190 E C -2.243 174.434 176.600 0.127 0.000 0.972 190 E CA -0.550 55.975 56.400 0.208 0.000 0.782 190 E CB 2.855 32.683 29.700 0.214 0.000 1.229 190 E HN 0.053 nan 8.360 nan 0.000 0.439 191 L N 2.983 124.233 121.223 0.045 0.000 2.493 191 L HA 0.570 4.908 4.340 -0.002 0.000 0.265 191 L C -2.037 174.845 176.870 0.019 0.000 0.954 191 L CA -0.638 54.167 54.840 -0.057 0.000 0.844 191 L CB 2.000 43.873 42.059 -0.310 0.000 1.302 191 L HN 0.339 nan 8.230 nan 0.000 0.405 192 V N 5.136 125.159 119.914 0.182 0.000 2.532 192 V HA 0.471 4.589 4.120 -0.002 0.000 0.294 192 V C -0.226 175.994 176.094 0.210 0.000 1.036 192 V CA -0.614 61.803 62.300 0.195 0.000 0.876 192 V CB 1.697 33.659 31.823 0.232 0.000 1.012 192 V HN 0.758 nan 8.190 nan 0.000 0.432 193 R N 3.105 123.669 120.500 0.107 0.000 2.248 193 R HA 0.287 4.626 4.340 -0.002 0.000 0.337 193 R C 0.881 177.133 176.300 -0.080 0.000 1.085 193 R CA -0.021 55.960 56.100 -0.199 0.000 0.934 193 R CB 0.602 30.675 30.300 -0.379 0.000 1.034 193 R HN 0.779 nan 8.270 nan 0.000 0.465 194 E N 1.441 121.613 120.200 -0.047 0.000 2.230 194 E HA -0.031 4.317 4.350 -0.002 0.000 0.192 194 E C -0.110 176.500 176.600 0.016 0.000 0.987 194 E CA 0.685 57.097 56.400 0.020 0.000 0.841 194 E CB 0.364 30.098 29.700 0.057 0.000 0.783 194 E HN 0.670 nan 8.360 nan 0.000 0.481 195 S N -0.885 114.796 115.700 -0.031 0.000 2.552 195 S HA 0.430 4.899 4.470 -0.002 0.000 0.272 195 S C -1.000 173.583 174.600 -0.027 0.000 1.150 195 S CA -1.008 57.195 58.200 0.005 0.000 0.849 195 S CB 2.162 65.385 63.200 0.039 0.000 1.113 195 S HN -0.111 nan 8.310 nan 0.000 0.458 196 V N 2.678 122.618 119.914 0.043 0.000 2.419 196 V HA 0.748 4.867 4.120 -0.002 0.000 0.287 196 V C 1.153 177.305 176.094 0.097 0.000 1.017 196 V CA 0.658 62.999 62.300 0.069 0.000 0.844 196 V CB 0.289 32.184 31.823 0.119 0.000 1.011 196 V HN 1.897 nan 8.190 nan 0.000 0.429 197 G N 7.481 116.270 108.800 -0.017 0.000 2.550 197 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.277 197 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.277 197 G C -1.151 173.635 174.900 -0.189 0.000 1.190 197 G CA 0.299 45.299 45.100 -0.166 0.000 0.971 197 G HN 0.602 nan 8.290 nan 0.000 0.559 198 P HA 0.145 nan 4.420 nan 0.000 0.253 198 P C -0.168 176.967 177.300 -0.276 0.000 1.260 198 P CA 0.569 63.485 63.100 -0.306 0.000 0.800 198 P CB -0.021 31.471 31.700 -0.346 0.000 1.162 199 H N 0.745 119.855 119.070 0.067 0.000 2.488 199 H HA 0.372 4.927 4.556 -0.002 0.000 0.322 199 H C 0.784 176.145 175.328 0.055 0.000 1.078 199 H CA 0.097 56.196 56.048 0.085 0.000 1.260 199 H CB 1.493 31.334 29.762 0.131 0.000 1.425 199 H HN 0.057 nan 8.280 nan 0.000 0.471 200 T N -1.084 113.566 114.554 0.160 0.000 2.916 200 T HA 0.378 4.727 4.350 -0.002 0.000 0.292 200 T C 1.593 176.348 174.700 0.092 0.000 1.064 200 T CA -0.894 61.266 62.100 0.101 0.000 1.011 200 T CB 1.190 70.099 68.868 0.068 0.000 1.152 200 T HN 0.407 nan 8.240 nan 0.000 0.510 201 I N 0.723 121.339 120.570 0.078 0.000 2.236 201 I HA -0.235 3.934 4.170 -0.002 0.000 0.249 201 I C 2.640 178.772 176.117 0.026 0.000 1.102 201 I CA 1.640 62.986 61.300 0.077 0.000 1.365 201 I CB -0.454 37.586 38.000 0.067 0.000 1.051 201 I HN 0.804 nan 8.210 nan 0.000 0.420 202 E N 0.876 121.088 120.200 0.019 0.000 2.130 202 E HA -0.282 4.067 4.350 -0.002 0.000 0.196 202 E C 1.786 178.392 176.600 0.010 0.000 0.998 202 E CA 1.840 58.241 56.400 0.002 0.000 0.806 202 E CB -0.188 29.519 29.700 0.011 0.000 0.738 202 E HN 0.721 nan 8.360 nan 0.000 0.459 203 E N 0.968 121.191 120.200 0.039 0.000 2.472 203 E HA 0.022 4.371 4.350 -0.002 0.000 0.196 203 E C 0.552 177.177 176.600 0.041 0.000 1.033 203 E CA 0.051 56.477 56.400 0.043 0.000 0.886 203 E CB 0.191 29.935 29.700 0.073 0.000 0.944 203 E HN 0.017 nan 8.360 nan 0.000 0.492 204 S N 0.843 116.575 115.700 0.054 0.000 2.569 204 S HA 0.177 4.646 4.470 -0.002 0.000 0.274 204 S C -0.034 174.600 174.600 0.058 0.000 1.353 204 S CA -0.747 57.499 58.200 0.076 0.000 1.023 204 S CB 1.053 64.346 63.200 0.155 0.000 0.876 204 S HN 0.392 nan 8.310 nan 0.000 0.540 205 L N 1.365 122.633 121.223 0.074 0.000 2.354 205 L HA 0.542 4.880 4.340 -0.002 0.000 0.264 205 L C -0.713 176.223 176.870 0.111 0.000 1.008 205 L CA -0.762 54.111 54.840 0.054 0.000 0.819 205 L CB 1.919 43.985 42.059 0.011 0.000 1.339 205 L HN 0.829 nan 8.230 nan 0.000 0.420 206 N N 2.755 121.521 118.700 0.111 0.000 2.678 206 N HA 0.112 4.850 4.740 -0.002 0.000 0.231 206 N C 0.771 176.323 175.510 0.069 0.000 1.038 206 N CA -0.223 52.937 53.050 0.183 0.000 0.932 206 N CB 1.387 40.013 38.487 0.231 0.000 1.176 206 N HN 0.612 nan 8.380 nan 0.000 0.511 207 V N 1.503 121.377 119.914 -0.068 0.000 2.828 207 V HA -0.121 3.998 4.120 -0.002 0.000 0.260 207 V C 1.485 177.448 176.094 -0.217 0.000 1.101 207 V CA 1.141 63.325 62.300 -0.194 0.000 1.123 207 V CB -1.197 30.432 31.823 -0.323 0.000 0.704 207 V HN 0.327 nan 8.190 nan 0.000 0.493 208 F N 0.684 120.652 119.950 0.030 0.000 2.367 208 F HA 0.175 4.701 4.527 -0.002 0.000 0.298 208 F C 2.229 178.042 175.800 0.022 0.000 1.094 208 F CA 1.288 59.303 58.000 0.024 0.000 1.409 208 F CB -0.183 38.835 39.000 0.030 0.000 1.064 208 F HN 0.218 nan 8.300 nan 0.000 0.528 209 E N -0.116 120.201 120.200 0.195 0.000 2.501 209 E HA 0.357 4.706 4.350 -0.002 0.000 0.200 209 E C -0.154 176.481 176.600 0.059 0.000 1.016 209 E CA -0.142 56.326 56.400 0.113 0.000 0.921 209 E CB 0.300 30.061 29.700 0.102 0.000 1.034 209 E HN 0.131 nan 8.360 nan 0.000 0.468 210 A N 0.446 123.288 122.820 0.037 0.000 2.330 210 A HA 0.806 5.125 4.320 -0.002 0.000 0.327 210 A C 0.101 177.683 177.584 -0.003 0.000 1.155 210 A CA -0.415 51.626 52.037 0.007 0.000 0.803 210 A CB 0.938 19.932 19.000 -0.010 0.000 1.208 210 A HN 0.204 nan 8.150 nan 0.000 0.477 211 A N 3.421 126.239 122.820 -0.003 0.000 2.366 211 A HA 0.566 4.884 4.320 -0.002 0.000 0.249 211 A C -1.521 176.052 177.584 -0.018 0.000 1.084 211 A CA -1.097 50.937 52.037 -0.007 0.000 0.794 211 A CB -0.307 18.691 19.000 -0.005 0.000 1.034 211 A HN 0.570 nan 8.150 nan 0.000 0.491 212 P HA -0.201 nan 4.420 nan 0.000 0.215 212 P C 0.827 178.110 177.300 -0.029 0.000 1.157 212 P CA 1.955 65.038 63.100 -0.028 0.000 0.874 212 P CB 0.091 31.776 31.700 -0.024 0.000 0.790 213 E N -0.420 119.766 120.200 -0.023 0.000 2.085 213 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 213 E C 2.005 178.591 176.600 -0.024 0.000 0.994 213 E CA 1.045 57.431 56.400 -0.023 0.000 0.801 213 E CB -1.192 28.498 29.700 -0.017 0.000 0.743 213 E HN 0.263 nan 8.360 nan 0.000 0.453 214 E N 0.499 120.687 120.200 -0.021 0.000 2.097 214 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 214 E C 2.048 178.630 176.600 -0.029 0.000 1.000 214 E CA 1.013 57.400 56.400 -0.021 0.000 0.804 214 E CB -0.118 29.573 29.700 -0.016 0.000 0.740 214 E HN 0.368 nan 8.360 nan 0.000 0.454 215 I N 0.236 120.783 120.570 -0.037 0.000 2.233 215 I HA -0.207 3.961 4.170 -0.002 0.000 0.243 215 I C 2.632 178.718 176.117 -0.052 0.000 1.093 215 I CA 0.953 62.223 61.300 -0.050 0.000 1.380 215 I CB -0.427 37.535 38.000 -0.063 0.000 1.067 215 I HN 0.118 nan 8.210 nan 0.000 0.413 216 E N 1.621 121.792 120.200 -0.049 0.000 2.017 216 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 216 E C 1.292 177.866 176.600 -0.044 0.000 0.997 216 E CA 1.142 57.511 56.400 -0.052 0.000 0.804 216 E CB 0.029 29.701 29.700 -0.048 0.000 0.757 216 E HN 0.412 nan 8.360 nan 0.000 0.448 217 N N 0.641 119.321 118.700 -0.034 0.000 2.586 217 N HA -0.082 4.657 4.740 -0.002 0.000 0.206 217 N C 0.751 176.246 175.510 -0.024 0.000 1.377 217 N CA 0.464 53.498 53.050 -0.026 0.000 0.871 217 N CB 0.264 38.739 38.487 -0.020 0.000 1.107 217 N HN 0.032 nan 8.380 nan 0.000 0.462 218 R N -0.116 120.365 120.500 -0.031 0.000 2.539 218 R HA 0.343 4.682 4.340 -0.002 0.000 0.342 218 R C -0.185 176.091 176.300 -0.039 0.000 0.941 218 R CA -0.093 55.990 56.100 -0.028 0.000 1.146 218 R CB 0.403 30.687 30.300 -0.028 0.000 1.541 218 R HN 0.013 nan 8.270 nan 0.000 0.525 219 I N 1.677 122.218 120.570 -0.049 0.000 2.529 219 I HA 0.189 4.358 4.170 -0.002 0.000 0.284 219 I C 0.179 176.266 176.117 -0.049 0.000 1.082 219 I CA -0.242 61.020 61.300 -0.063 0.000 1.406 219 I CB 1.080 39.037 38.000 -0.073 0.000 1.405 219 I HN -0.035 nan 8.210 nan 0.000 0.548 220 I N 8.464 129.000 120.570 -0.056 0.000 2.301 220 I HA 0.204 4.373 4.170 -0.002 0.000 0.292 220 I C -1.852 174.243 176.117 -0.038 0.000 1.046 220 I CA -1.855 59.428 61.300 -0.029 0.000 1.282 220 I CB 0.549 38.544 38.000 -0.009 0.000 1.409 220 I HN 0.311 nan 8.210 nan 0.000 0.484 221 P HA -0.012 nan 4.420 nan 0.000 0.269 221 P C 0.980 178.239 177.300 -0.069 0.000 1.217 221 P CA -0.062 63.015 63.100 -0.040 0.000 0.783 221 P CB 1.125 32.812 31.700 -0.021 0.000 0.898 222 L N 1.001 122.146 121.223 -0.130 0.000 2.051 222 L HA -0.263 4.076 4.340 -0.002 0.000 0.214 222 L C 2.314 179.067 176.870 -0.196 0.000 1.076 222 L CA 1.908 56.592 54.840 -0.260 0.000 0.758 222 L CB -1.000 40.763 42.059 -0.493 0.000 0.890 222 L HN 0.342 nan 8.230 nan 0.000 0.433 223 E N 0.221 120.371 120.200 -0.085 0.000 2.273 223 E HA -0.202 4.146 4.350 -0.002 0.000 0.198 223 E C 1.329 178.006 176.600 0.129 0.000 1.002 223 E CA 1.221 57.686 56.400 0.109 0.000 0.828 223 E CB -0.117 29.667 29.700 0.140 0.000 0.747 223 E HN 0.419 nan 8.360 nan 0.000 0.491 224 K N -0.858 119.564 120.400 0.038 0.000 2.478 224 K HA 0.250 4.568 4.320 -0.002 0.000 0.205 224 K C -0.712 175.912 176.600 0.041 0.000 1.033 224 K CA -0.250 56.064 56.287 0.045 0.000 1.091 224 K CB 0.687 33.215 32.500 0.047 0.000 0.844 224 K HN 0.007 nan 8.250 nan 0.000 0.507 225 C N 0.762 120.051 119.300 -0.018 0.000 2.365 225 C HA 0.367 4.826 4.460 -0.002 0.000 0.349 225 C C 1.044 175.895 174.990 -0.232 0.000 1.191 225 C CA -0.859 58.155 59.018 -0.006 0.000 2.114 225 C CB 0.024 27.761 27.740 -0.006 0.000 2.367 225 C HN 0.624 nan 8.230 nan 0.000 0.530 226 L N 1.062 122.002 121.223 -0.471 0.000 3.634 226 L HA -0.212 4.127 4.340 -0.002 0.000 0.423 226 L C 1.501 177.700 176.870 -1.119 0.000 1.253 226 L CA 0.162 54.129 54.840 -1.455 0.000 0.885 226 L CB -1.453 39.971 42.059 -1.059 0.000 1.789 226 L HN 0.833 nan 8.230 nan 0.000 0.904 227 E N 0.837 120.750 120.200 -0.477 0.000 2.169 227 E HA -0.194 4.155 4.350 -0.002 0.000 0.202 227 E C 1.102 177.698 176.600 -0.008 0.000 1.016 227 E CA 2.458 58.816 56.400 -0.071 0.000 0.817 227 E CB 0.012 29.807 29.700 0.158 0.000 0.736 227 E HN 0.681 nan 8.360 nan 0.000 0.462 228 W N -0.850 120.443 121.300 -0.013 0.000 1.711 228 W HA 0.440 5.099 4.660 -0.002 0.000 0.463 228 W C -0.131 176.389 176.519 0.002 0.000 2.053 228 W CA -1.026 56.313 57.345 -0.010 0.000 2.290 228 W CB -0.120 29.325 29.460 -0.026 0.000 1.607 228 W HN -0.123 nan 8.180 nan 0.000 0.789 229 L N -0.502 120.795 121.223 0.123 0.000 1.152 229 L HA -0.175 4.164 4.340 -0.002 0.000 0.395 229 L C -2.274 174.601 176.870 0.008 0.000 1.003 229 L CA -0.786 54.047 54.840 -0.013 0.000 1.222 229 L CB -1.101 40.792 42.059 -0.276 0.000 0.742 229 L HN 0.307 nan 8.230 nan 0.000 0.402 230 P HA 0.140 nan 4.420 nan 0.000 0.268 230 P C -1.006 176.320 177.300 0.042 0.000 1.208 230 P CA -0.045 63.110 63.100 0.091 0.000 0.777 230 P CB 0.473 32.278 31.700 0.175 0.000 0.875 231 R N 0.919 121.468 120.500 0.083 0.000 2.561 231 R HA 0.690 5.029 4.340 -0.002 0.000 0.297 231 R C -1.075 175.282 176.300 0.095 0.000 0.969 231 R CA -1.090 55.077 56.100 0.112 0.000 0.879 231 R CB 1.175 31.555 30.300 0.134 0.000 1.178 231 R HN 0.276 nan 8.270 nan 0.000 0.445 232 V N 0.159 120.107 119.914 0.056 0.000 2.715 232 V HA 0.763 4.882 4.120 -0.002 0.000 0.310 232 V C -0.292 175.823 176.094 0.034 0.000 1.054 232 V CA -0.891 61.410 62.300 0.001 0.000 0.928 232 V CB 1.704 33.435 31.823 -0.154 0.000 1.007 232 V HN 0.669 nan 8.190 nan 0.000 0.437 233 V N 5.504 125.416 119.914 -0.003 0.000 2.540 233 V HA 0.869 4.987 4.120 -0.002 0.000 0.302 233 V C -0.166 175.871 176.094 -0.094 0.000 1.035 233 V CA 0.008 62.312 62.300 0.006 0.000 0.873 233 V CB 1.745 33.578 31.823 0.017 0.000 0.992 233 V HN 1.732 nan 8.190 nan 0.000 0.428 234 V N 3.981 123.847 119.914 -0.079 0.000 2.834 234 V HA 0.630 4.749 4.120 -0.002 0.000 0.313 234 V C 0.336 176.366 176.094 -0.108 0.000 1.060 234 V CA -0.718 61.506 62.300 -0.125 0.000 0.989 234 V CB 1.317 33.108 31.823 -0.053 0.000 1.041 234 V HN 0.973 nan 8.190 nan 0.000 0.459 235 H N 2.751 121.828 119.070 0.011 0.000 3.001 235 H HA 0.049 4.605 4.556 -0.000 0.000 0.334 235 H C 1.018 176.354 175.328 0.014 0.000 1.034 235 H CA 0.399 56.458 56.048 0.018 0.000 1.420 235 H CB 1.022 30.793 29.762 0.016 0.000 1.405 235 H HN 0.777 nan 8.280 nan 0.000 0.593 236 Q N 2.760 122.637 119.800 0.128 0.000 2.103 236 Q HA -0.263 4.076 4.340 -0.002 0.000 0.213 236 Q C 1.923 177.961 176.000 0.063 0.000 1.008 236 Q CA 1.794 57.643 55.803 0.077 0.000 0.879 236 Q CB -0.353 28.423 28.738 0.064 0.000 0.946 236 Q HN 0.780 nan 8.270 nan 0.000 0.413 237 E N -0.474 119.768 120.200 0.070 0.000 2.233 237 E HA -0.161 4.188 4.350 -0.002 0.000 0.199 237 E C 1.078 177.697 176.600 0.031 0.000 1.004 237 E CA 1.249 57.673 56.400 0.039 0.000 0.819 237 E CB 0.049 29.764 29.700 0.025 0.000 0.738 237 E HN 0.135 nan 8.360 nan 0.000 0.478 238 S N -0.471 115.258 115.700 0.047 0.000 2.631 238 S HA 0.019 4.488 4.470 -0.002 0.000 0.217 238 S C 1.329 175.935 174.600 0.011 0.000 0.958 238 S CA 0.257 58.472 58.200 0.026 0.000 0.920 238 S CB 0.276 63.498 63.200 0.037 0.000 0.776 238 S HN 0.285 nan 8.310 nan 0.000 0.517 239 T N 2.396 116.959 114.554 0.015 0.000 2.652 239 T HA -0.151 4.197 4.350 -0.002 0.000 0.267 239 T C 1.858 176.555 174.700 -0.006 0.000 1.039 239 T CA 1.454 63.557 62.100 0.005 0.000 1.153 239 T CB -0.158 68.717 68.868 0.012 0.000 0.863 239 T HN 0.439 nan 8.240 nan 0.000 0.428 240 K N 1.179 121.575 120.400 -0.005 0.000 1.991 240 K HA -0.155 4.164 4.320 -0.002 0.000 0.212 240 K C 2.477 179.065 176.600 -0.019 0.000 1.049 240 K CA 1.921 58.200 56.287 -0.012 0.000 0.932 240 K CB -0.331 32.163 32.500 -0.010 0.000 0.717 240 K HN 0.492 nan 8.250 nan 0.000 0.441 241 M N -0.419 119.169 119.600 -0.021 0.000 2.267 241 M HA -0.116 4.363 4.480 -0.002 0.000 0.263 241 M C 1.736 178.016 176.300 -0.034 0.000 1.063 241 M CA 1.649 56.932 55.300 -0.028 0.000 1.090 241 M CB -0.399 32.182 32.600 -0.033 0.000 1.392 241 M HN 0.124 nan 8.290 nan 0.000 0.422 242 I N 0.343 120.894 120.570 -0.032 0.000 2.333 242 I HA -0.181 3.988 4.170 -0.002 0.000 0.246 242 I C 2.100 178.186 176.117 -0.051 0.000 1.106 242 I CA 0.568 61.844 61.300 -0.041 0.000 1.411 242 I CB -0.311 37.665 38.000 -0.039 0.000 1.082 242 I HN 0.281 nan 8.210 nan 0.000 0.420 243 L N 0.627 121.824 121.223 -0.042 0.000 2.187 243 L HA -0.149 4.189 4.340 -0.002 0.000 0.213 243 L C 1.534 178.373 176.870 -0.052 0.000 1.100 243 L CA 1.519 56.331 54.840 -0.047 0.000 0.765 243 L CB -1.289 40.751 42.059 -0.031 0.000 0.904 243 L HN 0.303 nan 8.230 nan 0.000 0.437 244 N N -1.158 117.515 118.700 -0.044 0.000 2.592 244 N HA 0.192 4.930 4.740 -0.002 0.000 0.290 244 N C 0.896 176.377 175.510 -0.049 0.000 1.364 244 N CA 0.430 53.455 53.050 -0.043 0.000 0.878 244 N CB -0.750 37.717 38.487 -0.033 0.000 1.104 244 N HN 0.095 nan 8.380 nan 0.000 0.485 245 G N -0.329 108.446 108.800 -0.042 0.000 2.913 245 G HA2 0.160 4.118 3.960 -0.002 0.000 0.145 245 G HA3 0.160 4.118 3.960 -0.002 0.000 0.145 245 G C -0.376 174.501 174.900 -0.039 0.000 1.801 245 G CA 0.787 45.862 45.100 -0.041 0.000 1.033 245 G HN 0.702 nan 8.290 nan 0.000 0.495 246 S N -1.408 114.274 115.700 -0.031 0.000 3.179 246 S HA -0.117 4.352 4.470 -0.002 0.000 0.739 246 S C 0.056 174.647 174.600 -0.015 0.000 0.754 246 S CA 0.286 58.468 58.200 -0.030 0.000 1.436 246 S CB -0.828 62.346 63.200 -0.044 0.000 1.035 246 S HN 0.674 nan 8.310 nan 0.000 0.743 247 Q N 3.156 122.970 119.800 0.023 0.000 2.396 247 Q HA 0.505 4.843 4.340 -0.002 0.000 0.221 247 Q C 0.815 176.883 176.000 0.112 0.000 1.025 247 Q CA -0.059 55.782 55.803 0.064 0.000 0.946 247 Q CB 0.449 29.256 28.738 0.113 0.000 1.224 247 Q HN 0.778 nan 8.270 nan 0.000 0.539 248 I N 1.520 122.155 120.570 0.109 0.000 2.336 248 I HA 0.214 4.383 4.170 -0.002 0.000 0.292 248 I C 0.464 176.708 176.117 0.210 0.000 0.991 248 I CA -0.222 61.142 61.300 0.107 0.000 1.227 248 I CB 0.603 38.598 38.000 -0.007 0.000 1.366 248 I HN 0.316 nan 8.210 nan 0.000 0.466 249 H N 4.761 123.816 119.070 -0.025 0.000 2.615 249 H HA 0.302 4.857 4.556 -0.001 0.000 0.346 249 H C 0.837 176.156 175.328 -0.015 0.000 1.200 249 H CA -1.040 55.002 56.048 -0.010 0.000 1.264 249 H CB 2.658 32.422 29.762 0.004 0.000 1.699 249 H HN 0.560 nan 8.280 nan 0.000 0.567 250 L N 0.743 122.029 121.223 0.104 0.000 1.978 250 L HA -0.256 4.082 4.340 -0.002 0.000 0.218 250 L C 1.721 178.640 176.870 0.082 0.000 1.075 250 L CA 1.850 56.727 54.840 0.061 0.000 0.767 250 L CB -0.330 41.771 42.059 0.070 0.000 0.890 250 L HN 0.739 nan 8.230 nan 0.000 0.434 251 E N -0.846 119.422 120.200 0.114 0.000 2.333 251 E HA -0.233 4.115 4.350 -0.002 0.000 0.198 251 E C 2.050 178.738 176.600 0.146 0.000 1.007 251 E CA 0.974 57.446 56.400 0.119 0.000 0.845 251 E CB -0.052 29.701 29.700 0.089 0.000 0.766 251 E HN 0.595 nan 8.360 nan 0.000 0.507 252 M N 0.314 119.985 119.600 0.118 0.000 2.419 252 M HA 0.021 4.500 4.480 -0.002 0.000 0.264 252 M C 0.600 176.953 176.300 0.088 0.000 1.082 252 M CA 0.482 55.859 55.300 0.130 0.000 1.119 252 M CB 0.242 32.880 32.600 0.064 0.000 1.398 252 M HN 0.010 nan 8.290 nan 0.000 0.453 253 L N 0.208 121.410 121.223 -0.034 0.000 2.436 253 L HA 0.066 4.404 4.340 -0.002 0.000 0.265 253 L C 1.166 177.876 176.870 -0.267 0.000 1.168 253 L CA 0.288 54.992 54.840 -0.227 0.000 0.815 253 L CB 0.584 42.373 42.059 -0.449 0.000 1.109 253 L HN 0.085 nan 8.230 nan 0.000 0.462 254 K N 0.374 120.568 120.400 -0.343 0.000 2.504 254 K HA 0.268 4.587 4.320 -0.002 0.000 0.203 254 K C -0.239 176.423 176.600 0.103 0.000 1.350 254 K CA 0.054 56.186 56.287 -0.259 0.000 0.953 254 K CB 0.869 33.013 32.500 -0.595 0.000 1.243 254 K HN 0.609 nan 8.250 nan 0.000 0.534 255 E N 0.012 120.258 120.200 0.076 0.000 2.291 255 E HA 0.209 4.558 4.350 -0.002 0.000 0.276 255 E C -1.200 175.603 176.600 0.337 0.000 0.896 255 E CA -0.761 55.842 56.400 0.338 0.000 0.774 255 E CB 1.232 31.033 29.700 0.168 0.000 1.227 255 E HN 0.109 nan 8.360 nan 0.000 0.413 256 W N 1.378 122.727 121.300 0.083 0.000 1.779 256 W HA 0.255 4.913 4.660 -0.003 0.000 0.531 256 W C 0.547 177.156 176.519 0.149 0.000 2.111 256 W CA 0.065 57.513 57.345 0.171 0.000 2.396 256 W CB 0.448 29.980 29.460 0.120 0.000 1.997 256 W HN 0.610 nan 8.180 nan 0.000 0.791 257 D N -2.377 118.326 120.400 0.505 0.000 2.649 257 D HA 0.157 4.796 4.640 -0.002 0.000 0.507 257 D C -0.407 176.071 176.300 0.297 0.000 1.091 257 D CA 0.845 55.029 54.000 0.307 0.000 1.076 257 D CB -0.138 40.806 40.800 0.239 0.000 1.647 257 D HN 0.602 nan 8.370 nan 0.000 0.356 258 G N 1.219 110.218 108.800 0.332 0.000 3.396 258 G HA2 0.184 4.143 3.960 -0.002 0.000 0.682 258 G HA3 0.184 4.143 3.960 -0.002 0.000 0.682 258 G C -0.364 174.684 174.900 0.246 0.000 0.924 258 G CA -0.072 45.109 45.100 0.134 0.000 0.770 258 G HN 0.586 nan 8.290 nan 0.000 0.484 259 F N -0.126 119.899 119.950 0.126 0.000 2.693 259 F HA 0.864 5.390 4.527 -0.003 0.000 0.309 259 F C -0.357 175.493 175.800 0.083 0.000 1.129 259 F CA -1.739 56.316 58.000 0.092 0.000 0.948 259 F CB 0.994 40.040 39.000 0.076 0.000 1.315 259 F HN 0.420 nan 8.300 nan 0.000 0.447 260 K N 1.140 121.700 120.400 0.266 0.000 2.399 260 K HA 0.394 4.713 4.320 -0.002 0.000 0.247 260 K C 0.770 177.500 176.600 0.216 0.000 1.036 260 K CA -0.673 55.713 56.287 0.164 0.000 0.977 260 K CB 0.863 33.431 32.500 0.113 0.000 1.272 260 K HN 0.672 nan 8.250 nan 0.000 0.501 261 K N 0.390 120.867 120.400 0.128 0.000 1.992 261 K HA -0.109 4.209 4.320 -0.002 0.000 0.225 261 K C 1.862 178.526 176.600 0.107 0.000 1.020 261 K CA 1.831 58.185 56.287 0.112 0.000 1.042 261 K CB -1.045 31.487 32.500 0.053 0.000 0.772 261 K HN 0.844 nan 8.250 nan 0.000 0.444 262 G N 1.698 110.541 108.800 0.071 0.000 2.537 262 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.220 262 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.220 262 G C 0.651 175.592 174.900 0.068 0.000 1.111 262 G CA 0.414 45.549 45.100 0.058 0.000 0.748 262 G HN 0.532 nan 8.290 nan 0.000 0.564 263 E N -0.346 119.911 120.200 0.096 0.000 2.459 263 E HA 0.189 4.538 4.350 -0.002 0.000 0.264 263 E C -0.497 176.138 176.600 0.058 0.000 1.055 263 E CA -0.305 56.156 56.400 0.102 0.000 0.957 263 E CB 0.589 30.380 29.700 0.151 0.000 0.952 263 E HN -0.052 nan 8.360 nan 0.000 0.448 264 V N 5.118 125.072 119.914 0.067 0.000 2.398 264 V HA 0.339 4.457 4.120 -0.002 0.000 0.286 264 V C -0.216 175.851 176.094 -0.044 0.000 1.026 264 V CA -0.491 61.828 62.300 0.032 0.000 0.868 264 V CB 1.205 33.118 31.823 0.149 0.000 0.982 264 V HN 0.551 nan 8.190 nan 0.000 0.443 265 V N 3.085 122.916 119.914 -0.139 0.000 2.864 265 V HA 0.689 4.808 4.120 -0.002 0.000 0.314 265 V C -0.297 175.693 176.094 -0.174 0.000 1.073 265 V CA -1.253 60.936 62.300 -0.185 0.000 0.956 265 V CB 1.948 33.560 31.823 -0.352 0.000 1.023 265 V HN 0.797 nan 8.190 nan 0.000 0.435 266 R N 1.859 122.276 120.500 -0.137 0.000 2.340 266 R HA 0.633 4.972 4.340 -0.002 0.000 0.300 266 R C -1.042 175.189 176.300 -0.114 0.000 1.069 266 R CA -0.530 55.478 56.100 -0.153 0.000 0.984 266 R CB 1.640 31.889 30.300 -0.084 0.000 1.003 266 R HN 0.665 nan 8.270 nan 0.000 0.459 267 V N 5.432 125.222 119.914 -0.207 0.000 2.311 267 V HA 0.288 4.407 4.120 -0.002 0.000 0.275 267 V C -0.431 175.551 176.094 -0.187 0.000 1.022 267 V CA -0.368 61.850 62.300 -0.137 0.000 0.830 267 V CB 0.025 31.770 31.823 -0.130 0.000 1.012 267 V HN 0.532 nan 8.190 nan 0.000 0.452 268 F N 3.596 123.506 119.950 -0.065 0.000 2.457 268 F HA 0.594 5.119 4.527 -0.003 0.000 0.330 268 F C 0.713 176.484 175.800 -0.048 0.000 1.069 268 F CA -0.589 57.380 58.000 -0.050 0.000 1.009 268 F CB 1.369 40.338 39.000 -0.052 0.000 1.276 268 F HN 0.592 nan 8.300 nan 0.000 0.492 269 N N -0.661 118.149 118.700 0.183 0.000 2.671 269 N HA 0.232 4.970 4.740 -0.002 0.000 0.303 269 N C -0.007 175.553 175.510 0.083 0.000 1.277 269 N CA -0.683 52.420 53.050 0.089 0.000 0.933 269 N CB 0.219 38.741 38.487 0.059 0.000 1.190 269 N HN 0.605 nan 8.380 nan 0.000 0.600 270 E N -0.491 119.739 120.200 0.051 0.000 2.274 270 E HA -0.093 4.256 4.350 -0.002 0.000 0.194 270 E C 0.462 177.083 176.600 0.035 0.000 0.996 270 E CA 0.844 57.266 56.400 0.036 0.000 0.840 270 E CB -0.084 29.641 29.700 0.041 0.000 0.772 270 E HN 0.644 nan 8.360 nan 0.000 0.491 271 E N -0.146 120.081 120.200 0.046 0.000 2.511 271 E HA -0.001 4.347 4.350 -0.002 0.000 0.196 271 E C 0.935 177.565 176.600 0.050 0.000 1.066 271 E CA 0.304 56.728 56.400 0.040 0.000 0.871 271 E CB 0.275 29.997 29.700 0.037 0.000 0.863 271 E HN 0.374 nan 8.360 nan 0.000 0.520 272 G N 2.465 111.313 108.800 0.080 0.000 2.141 272 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.242 272 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.242 272 G C 0.225 175.282 174.900 0.263 0.000 0.982 272 G CA 0.244 45.412 45.100 0.114 0.000 0.662 272 G HN 0.288 nan 8.290 nan 0.000 0.527 273 R N -0.068 120.553 120.500 0.201 0.000 2.349 273 R HA 0.617 4.955 4.340 -0.002 0.000 0.299 273 R C 0.076 176.393 176.300 0.028 0.000 1.027 273 R CA -0.905 55.266 56.100 0.119 0.000 0.958 273 R CB 0.528 30.854 30.300 0.043 0.000 1.047 273 R HN 0.296 nan 8.270 nan 0.000 0.468 274 L N 5.580 126.681 121.223 -0.204 0.000 2.407 274 L HA 0.109 4.447 4.340 -0.002 0.000 0.282 274 L C 0.049 176.795 176.870 -0.207 0.000 1.110 274 L CA 0.124 54.617 54.840 -0.578 0.000 0.863 274 L CB 0.807 42.424 42.059 -0.736 0.000 1.207 274 L HN 0.838 nan 8.230 nan 0.000 0.454 275 L N 5.137 126.277 121.223 -0.138 0.000 2.127 275 L HA 0.474 4.812 4.340 -0.002 0.000 0.203 275 L C 0.922 177.832 176.870 0.067 0.000 1.080 275 L CA 1.324 56.161 54.840 -0.005 0.000 0.768 275 L CB -0.824 41.208 42.059 -0.045 0.000 0.924 275 L HN 0.811 nan 8.230 nan 0.000 0.444 276 A N -1.920 120.907 122.820 0.011 0.000 2.438 276 A HA 0.630 4.949 4.320 -0.002 0.000 0.301 276 A C -1.859 175.672 177.584 -0.089 0.000 1.101 276 A CA -0.560 51.401 52.037 -0.127 0.000 0.621 276 A CB 0.562 19.430 19.000 -0.220 0.000 1.350 276 A HN -0.106 nan 8.150 nan 0.000 0.496 277 L N -0.041 121.073 121.223 -0.181 0.000 2.362 277 L HA 0.776 5.115 4.340 -0.002 0.000 0.275 277 L C 0.162 176.959 176.870 -0.122 0.000 0.998 277 L CA -0.512 54.249 54.840 -0.130 0.000 0.820 277 L CB 1.766 43.761 42.059 -0.107 0.000 1.270 277 L HN 1.104 nan 8.230 nan 0.000 0.415 278 A N 2.670 125.420 122.820 -0.116 0.000 2.532 278 A HA 0.676 4.995 4.320 -0.002 0.000 0.290 278 A C -1.288 176.242 177.584 -0.090 0.000 1.143 278 A CA -0.565 51.411 52.037 -0.101 0.000 0.728 278 A CB 2.119 21.046 19.000 -0.123 0.000 1.317 278 A HN 0.697 nan 8.150 nan 0.000 0.414 279 E N 0.751 120.913 120.200 -0.064 0.000 2.166 279 E HA 0.590 4.938 4.350 -0.002 0.000 0.275 279 E C -0.204 176.363 176.600 -0.055 0.000 0.941 279 E CA -0.760 55.615 56.400 -0.041 0.000 0.784 279 E CB 1.530 31.226 29.700 -0.006 0.000 1.115 279 E HN 0.896 nan 8.360 nan 0.000 0.399 280 A N 4.005 126.799 122.820 -0.043 0.000 2.451 280 A HA 0.064 4.383 4.320 -0.002 0.000 0.266 280 A C 0.552 178.181 177.584 0.074 0.000 1.119 280 A CA -0.120 51.929 52.037 0.021 0.000 0.786 280 A CB 0.400 19.506 19.000 0.177 0.000 1.061 280 A HN 0.825 nan 8.150 nan 0.000 0.503 281 E N 1.323 121.561 120.200 0.064 0.000 2.502 281 E HA 0.131 4.479 4.350 -0.002 0.000 0.194 281 E C 0.693 177.341 176.600 0.081 0.000 1.062 281 E CA 0.738 57.168 56.400 0.050 0.000 0.867 281 E CB 0.003 29.714 29.700 0.017 0.000 0.888 281 E HN 0.718 nan 8.360 nan 0.000 0.510 282 R N -1.748 118.841 120.500 0.149 0.000 2.826 282 R HA 0.345 4.684 4.340 -0.002 0.000 0.269 282 R C -1.373 175.046 176.300 0.199 0.000 1.031 282 R CA -0.821 55.372 56.100 0.155 0.000 0.900 282 R CB 0.693 31.120 30.300 0.211 0.000 1.318 282 R HN -0.100 nan 8.270 nan 0.000 0.447 283 N N -0.908 117.866 118.700 0.123 0.000 2.498 283 N HA 0.095 4.833 4.740 -0.002 0.000 0.287 283 N C 0.619 176.079 175.510 -0.084 0.000 1.097 283 N CA 0.059 53.125 53.050 0.027 0.000 0.973 283 N CB 1.389 39.884 38.487 0.013 0.000 1.153 283 N HN 0.544 nan 8.380 nan 0.000 0.472 284 S N 0.529 115.929 115.700 -0.500 0.000 2.419 284 S HA -0.206 4.263 4.470 -0.002 0.000 0.233 284 S C 1.897 176.459 174.600 -0.062 0.000 1.016 284 S CA 1.277 59.156 58.200 -0.535 0.000 0.974 284 S CB -0.641 62.023 63.200 -0.893 0.000 0.786 284 S HN 0.647 nan 8.310 nan 0.000 0.492 285 S N 1.787 117.451 115.700 -0.059 0.000 2.356 285 S HA -0.101 4.367 4.470 -0.002 0.000 0.223 285 S C 1.528 176.182 174.600 0.089 0.000 1.032 285 S CA 0.918 59.118 58.200 -0.001 0.000 1.005 285 S CB -1.161 62.047 63.200 0.014 0.000 0.867 285 S HN 0.426 nan 8.310 nan 0.000 0.449 286 F N 2.257 122.186 119.950 -0.035 0.000 2.583 286 F HA 0.143 4.669 4.527 -0.002 0.000 0.297 286 F C 1.849 177.662 175.800 0.021 0.000 1.131 286 F CA -0.138 57.852 58.000 -0.018 0.000 1.467 286 F CB -0.371 38.618 39.000 -0.018 0.000 1.097 286 F HN 0.151 nan 8.300 nan 0.000 0.586 287 L N -0.250 121.032 121.223 0.100 0.000 2.046 287 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 287 L C 2.508 179.394 176.870 0.026 0.000 1.077 287 L CA 1.644 56.577 54.840 0.155 0.000 0.747 287 L CB -1.142 41.278 42.059 0.601 0.000 0.896 287 L HN 0.118 nan 8.230 nan 0.000 0.432 288 E N -0.181 119.994 120.200 -0.041 0.000 2.085 288 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 288 E C 2.041 178.559 176.600 -0.136 0.000 0.994 288 E CA 1.770 58.119 56.400 -0.084 0.000 0.801 288 E CB 0.004 29.645 29.700 -0.099 0.000 0.743 288 E HN 0.421 nan 8.360 nan 0.000 0.453 289 T N 1.409 115.800 114.554 -0.272 0.000 2.746 289 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 289 T C 1.964 176.305 174.700 -0.598 0.000 1.039 289 T CA 0.862 62.694 62.100 -0.447 0.000 1.142 289 T CB -0.285 68.179 68.868 -0.673 0.000 0.866 289 T HN 0.038 nan 8.240 nan 0.000 0.444 290 L N 0.639 121.474 121.223 -0.647 0.000 2.081 290 L HA -0.017 4.322 4.340 -0.002 0.000 0.212 290 L C 1.840 178.609 176.870 -0.168 0.000 1.080 290 L CA 1.538 56.122 54.840 -0.426 0.000 0.754 290 L CB -0.443 41.463 42.059 -0.256 0.000 0.893 290 L HN 0.133 nan 8.230 nan 0.000 0.433 291 R N -0.979 119.468 120.500 -0.087 0.000 2.900 291 R HA 0.007 4.345 4.340 -0.002 0.000 0.198 291 R C 1.476 177.811 176.300 0.058 0.000 1.053 291 R CA 0.425 56.535 56.100 0.015 0.000 1.132 291 R CB 0.158 30.483 30.300 0.041 0.000 1.041 291 R HN 0.043 nan 8.270 nan 0.000 0.499 292 K N -1.249 119.199 120.400 0.079 0.000 10.660 292 K HA -0.316 4.003 4.320 -0.002 0.000 0.523 292 K C 0.077 176.768 176.600 0.151 0.000 0.379 292 K CA 2.241 58.602 56.287 0.124 0.000 1.947 292 K CB -1.437 31.189 32.500 0.209 0.000 0.758 292 K HN 0.657 nan 8.250 nan 0.000 1.189 293 H N 0.540 119.585 119.070 -0.041 0.000 2.548 293 H HA 0.212 4.766 4.556 -0.003 0.000 0.366 293 H C 0.205 175.523 175.328 -0.017 0.000 1.433 293 H CA 0.320 56.352 56.048 -0.027 0.000 1.443 293 H CB 0.444 30.184 29.762 -0.037 0.000 1.594 293 H HN 0.199 nan 8.280 nan 0.000 0.608 294 E N 1.092 121.371 120.200 0.132 0.000 3.269 294 E HA 0.175 4.524 4.350 -0.002 0.000 0.221 294 E C -0.463 176.180 176.600 0.070 0.000 1.113 294 E CA -0.312 56.134 56.400 0.077 0.000 1.385 294 E CB 0.065 29.797 29.700 0.052 0.000 1.345 294 E HN 0.389 nan 8.360 nan 0.000 0.435 295 R N 1.314 121.851 120.500 0.062 0.000 2.280 295 R HA 0.198 4.537 4.340 -0.002 0.000 0.326 295 R C 0.465 176.788 176.300 0.038 0.000 1.080 295 R CA -0.430 55.695 56.100 0.042 0.000 1.002 295 R CB 0.985 31.294 30.300 0.015 0.000 1.136 295 R HN -0.031 nan 8.270 nan 0.000 0.509 296 Q N 3.542 123.382 119.800 0.066 0.000 2.639 296 Q HA 0.045 4.384 4.340 -0.002 0.000 0.301 296 Q C -0.013 176.045 176.000 0.096 0.000 1.029 296 Q CA 0.168 56.034 55.803 0.105 0.000 0.936 296 Q CB -0.084 28.738 28.738 0.139 0.000 1.354 296 Q HN 0.377 nan 8.270 nan 0.000 0.417 297 R N 0.160 120.654 120.500 -0.010 0.000 2.801 297 R HA 0.153 4.492 4.340 -0.002 0.000 0.273 297 R C 0.614 176.667 176.300 -0.413 0.000 1.080 297 R CA -0.328 55.692 56.100 -0.134 0.000 1.197 297 R CB 0.605 30.873 30.300 -0.053 0.000 1.109 297 R HN 0.149 nan 8.270 nan 0.000 0.535 298 R N 0.620 120.780 120.500 -0.566 0.000 2.490 298 R HA 0.101 4.440 4.340 -0.002 0.000 0.280 298 R C 0.324 176.498 176.300 -0.210 0.000 1.077 298 R CA -0.114 55.609 56.100 -0.630 0.000 1.065 298 R CB 0.766 30.827 30.300 -0.398 0.000 1.003 298 R HN 0.418 nan 8.270 nan 0.000 0.470 299 V N 4.882 124.725 119.914 -0.117 0.000 3.307 299 V HA 0.173 4.292 4.120 -0.002 0.000 0.244 299 V C 0.237 176.325 176.094 -0.009 0.000 1.196 299 V CA 0.301 62.595 62.300 -0.010 0.000 1.132 299 V CB 0.347 32.178 31.823 0.014 0.000 0.875 299 V HN 0.588 nan 8.190 nan 0.000 0.468 300 L N 0.372 121.564 121.223 -0.051 0.000 2.409 300 L HA 0.532 4.870 4.340 -0.002 0.000 0.272 300 L C -0.635 176.203 176.870 -0.052 0.000 0.980 300 L CA -0.134 54.660 54.840 -0.076 0.000 0.826 300 L CB 2.373 44.352 42.059 -0.132 0.000 1.268 300 L HN 0.016 nan 8.230 nan 0.000 0.407 301 T N 3.689 118.213 114.554 -0.050 0.000 2.767 301 T HA 0.445 4.793 4.350 -0.002 0.000 0.284 301 T C 0.192 174.861 174.700 -0.051 0.000 0.973 301 T CA -0.582 61.496 62.100 -0.037 0.000 0.996 301 T CB 0.979 69.833 68.868 -0.024 0.000 0.927 301 T HN 0.287 nan 8.240 nan 0.000 0.456 302 L N 3.533 124.724 121.223 -0.053 0.000 2.559 302 L HA 0.203 4.541 4.340 -0.002 0.000 0.274 302 L C 1.570 178.396 176.870 -0.074 0.000 1.205 302 L CA 0.219 55.013 54.840 -0.077 0.000 0.907 302 L CB 0.377 42.389 42.059 -0.080 0.000 1.153 302 L HN 0.724 nan 8.230 nan 0.000 0.490 303 R N 1.911 122.358 120.500 -0.088 0.000 2.435 303 R HA 0.234 4.572 4.340 -0.002 0.000 0.221 303 R C -0.288 175.954 176.300 -0.096 0.000 0.885 303 R CA 0.116 56.179 56.100 -0.061 0.000 1.018 303 R CB 0.717 31.009 30.300 -0.013 0.000 1.259 303 R HN 0.534 nan 8.270 nan 0.000 0.597 304 K N 0.445 120.730 120.400 -0.192 0.000 2.635 304 K HA 0.247 4.566 4.320 -0.002 0.000 0.266 304 K C -1.853 174.364 176.600 -0.637 0.000 1.033 304 K CA -0.408 55.671 56.287 -0.348 0.000 0.919 304 K CB 2.594 34.919 32.500 -0.292 0.000 1.289 304 K HN -0.151 nan 8.250 nan 0.000 0.463 305 V N 4.372 123.944 119.914 -0.570 0.000 2.427 305 V HA 0.433 4.552 4.120 -0.002 0.000 0.286 305 V C -0.496 175.210 176.094 -0.646 0.000 1.034 305 V CA -0.516 61.456 62.300 -0.546 0.000 0.893 305 V CB 0.916 32.579 31.823 -0.267 0.000 0.982 305 V HN 0.563 nan 8.190 nan 0.000 0.452 306 F N 2.879 122.749 119.950 -0.134 0.000 2.509 306 F HA 0.362 4.887 4.527 -0.003 0.000 0.344 306 F C 0.869 176.573 175.800 -0.159 0.000 1.197 306 F CA -0.628 57.275 58.000 -0.162 0.000 1.294 306 F CB 0.212 39.094 39.000 -0.196 0.000 1.643 306 F HN 0.492 nan 8.300 nan 0.000 0.596 307 Q N 1.339 121.115 119.800 -0.041 0.000 2.613 307 Q HA 0.117 4.456 4.340 -0.002 0.000 0.228 307 Q C 0.473 176.438 176.000 -0.058 0.000 1.318 307 Q CA 0.087 55.864 55.803 -0.044 0.000 0.907 307 Q CB -0.108 28.600 28.738 -0.051 0.000 1.593 307 Q HN 0.408 nan 8.270 nan 0.000 0.559 308 T N 0.000 114.509 114.554 -0.075 0.000 3.816 308 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 308 T CA 0.000 62.028 62.100 -0.121 0.000 1.349 308 T CB 0.000 68.746 68.868 -0.203 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658