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 2pbx_1_B DATA FIRST_RESID 5 DATA SEQUENCE IEKRPRTRLS PQKRKLQLME IALEVFAKRG IGRGGHADIA EIAQVSVATV DATA SEQUENCE FNYFPTREDL VDDVLNFVVR QYSNFLTDHI DLDLDVKTNL QTLCKEMVKL DATA SEQUENCE AMTDCHWLKV WFEWSASTRD EVWPLFVSTN RTNQLLIRNM FMKAMERGEL DATA SEQUENCE CEKHDVDNMA SLFHGIFYSI FLQVNRLGEQ EAVYKLADSY LNMLCIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.123 176.117 0.011 0.000 1.063 5 I CA 0.000 61.304 61.300 0.006 0.000 1.566 5 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 6 E N 4.509 124.718 120.200 0.016 0.000 2.360 6 E HA 0.225 4.574 4.350 -0.000 0.000 0.269 6 E C -0.322 176.286 176.600 0.014 0.000 1.022 6 E CA 0.006 56.416 56.400 0.015 0.000 0.887 6 E CB 0.870 30.582 29.700 0.019 0.000 0.990 6 E HN 0.403 nan 8.360 nan 0.000 0.426 7 K N 3.063 123.471 120.400 0.012 0.000 2.382 7 K HA 0.151 4.471 4.320 -0.000 0.000 0.275 7 K C -0.132 176.474 176.600 0.011 0.000 1.009 7 K CA -0.074 56.219 56.287 0.011 0.000 0.970 7 K CB 0.576 33.084 32.500 0.012 0.000 0.934 7 K HN 0.461 nan 8.250 nan 0.000 0.479 8 R N 3.957 124.462 120.500 0.009 0.000 2.349 8 R HA 0.208 4.548 4.340 -0.000 0.000 0.299 8 R C -2.319 173.986 176.300 0.008 0.000 1.027 8 R CA -2.026 54.078 56.100 0.007 0.000 0.958 8 R CB 0.755 31.056 30.300 0.002 0.000 1.047 8 R HN 0.435 nan 8.270 nan 0.000 0.468 9 P HA -0.092 nan 4.420 nan 0.000 0.261 9 P C -0.459 176.846 177.300 0.008 0.000 1.173 9 P CA 0.225 63.330 63.100 0.008 0.000 0.760 9 P CB 0.405 32.110 31.700 0.008 0.000 0.783 10 R N 2.557 123.064 120.500 0.010 0.000 2.585 10 R HA 0.331 4.671 4.340 -0.000 0.000 0.275 10 R C 0.117 176.423 176.300 0.010 0.000 1.018 10 R CA 0.740 56.847 56.100 0.012 0.000 1.072 10 R CB 0.038 30.346 30.300 0.014 0.000 0.953 10 R HN 0.486 nan 8.270 nan 0.000 0.419 11 T N 2.582 117.142 114.554 0.010 0.000 2.792 11 T HA 0.393 4.743 4.350 -0.000 0.000 0.303 11 T C -1.332 173.375 174.700 0.011 0.000 1.310 11 T CA -0.850 61.256 62.100 0.009 0.000 1.007 11 T CB 0.981 69.853 68.868 0.006 0.000 1.335 11 T HN 0.664 nan 8.240 nan 0.000 0.504 12 R N 1.714 122.220 120.500 0.011 0.000 2.265 12 R HA 0.750 5.089 4.340 -0.000 0.000 0.319 12 R C -0.903 175.403 176.300 0.011 0.000 1.006 12 R CA -0.454 55.654 56.100 0.013 0.000 0.880 12 R CB 0.754 31.061 30.300 0.012 0.000 1.077 12 R HN 0.436 nan 8.270 nan 0.000 0.454 13 L N 1.416 122.648 121.223 0.015 0.000 2.434 13 L HA 0.419 4.759 4.340 -0.000 0.000 0.260 13 L C 0.112 176.995 176.870 0.023 0.000 0.983 13 L CA -1.012 53.835 54.840 0.012 0.000 0.820 13 L CB 2.339 44.398 42.059 0.000 0.000 1.361 13 L HN 0.678 nan 8.230 nan 0.000 0.410 14 S N 0.516 116.228 115.700 0.021 0.000 2.608 14 S HA 0.275 4.745 4.470 -0.000 0.000 0.261 14 S C -2.063 172.569 174.600 0.053 0.000 1.314 14 S CA -0.927 57.291 58.200 0.030 0.000 0.992 14 S CB 0.656 63.870 63.200 0.023 0.000 0.935 14 S HN 0.435 nan 8.310 nan 0.000 0.564 15 P HA -0.140 nan 4.420 nan 0.000 0.215 15 P C 1.748 179.132 177.300 0.140 0.000 1.153 15 P CA 1.237 64.427 63.100 0.151 0.000 0.853 15 P CB 0.024 31.782 31.700 0.097 0.000 0.788 16 Q N 0.049 119.890 119.800 0.070 0.000 2.020 16 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 16 Q C 1.853 177.847 176.000 -0.011 0.000 0.982 16 Q CA 1.775 57.600 55.803 0.035 0.000 0.838 16 Q CB -0.219 28.534 28.738 0.025 0.000 0.899 16 Q HN 0.171 nan 8.270 nan 0.000 0.423 17 K N -0.349 120.045 120.400 -0.010 0.000 2.365 17 K HA -0.121 4.199 4.320 -0.000 0.000 0.199 17 K C 2.051 178.605 176.600 -0.077 0.000 1.045 17 K CA 0.671 56.938 56.287 -0.034 0.000 0.962 17 K CB 0.039 32.530 32.500 -0.015 0.000 0.759 17 K HN -0.016 nan 8.250 nan 0.000 0.469 18 R N 2.245 122.695 120.500 -0.084 0.000 2.062 18 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 18 R C 1.961 178.020 176.300 -0.402 0.000 1.128 18 R CA 1.648 57.651 56.100 -0.162 0.000 0.960 18 R CB -0.228 30.039 30.300 -0.054 0.000 0.855 18 R HN -0.000 nan 8.270 nan 0.000 0.432 19 K N 0.169 120.224 120.400 -0.576 0.000 2.074 19 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 19 K C 1.921 178.299 176.600 -0.370 0.000 1.048 19 K CA 1.893 57.733 56.287 -0.744 0.000 0.926 19 K CB -0.235 32.015 32.500 -0.416 0.000 0.713 19 K HN 0.255 nan 8.250 nan 0.000 0.444 20 L N 0.649 121.740 121.223 -0.221 0.000 2.056 20 L HA -0.179 4.160 4.340 -0.000 0.000 0.207 20 L C 2.935 179.705 176.870 -0.168 0.000 1.078 20 L CA 1.335 56.082 54.840 -0.155 0.000 0.749 20 L CB -0.517 41.498 42.059 -0.074 0.000 0.901 20 L HN 0.405 nan 8.230 nan 0.000 0.433 21 Q N 0.573 120.278 119.800 -0.158 0.000 2.084 21 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 21 Q C 2.355 178.266 176.000 -0.148 0.000 0.978 21 Q CA 1.465 57.192 55.803 -0.126 0.000 0.844 21 Q CB -0.016 28.664 28.738 -0.098 0.000 0.898 21 Q HN 0.542 nan 8.270 nan 0.000 0.426 22 L N 0.098 121.205 121.223 -0.194 0.000 2.083 22 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 22 L C 2.656 179.428 176.870 -0.163 0.000 1.083 22 L CA 0.971 55.720 54.840 -0.152 0.000 0.752 22 L CB -0.505 41.466 42.059 -0.147 0.000 0.899 22 L HN 0.347 nan 8.230 nan 0.000 0.433 23 M N 0.506 119.990 119.600 -0.193 0.000 2.086 23 M HA -0.188 4.291 4.480 -0.000 0.000 0.261 23 M C 2.114 178.211 176.300 -0.338 0.000 1.067 23 M CA 1.794 56.905 55.300 -0.314 0.000 1.116 23 M CB -0.379 31.954 32.600 -0.445 0.000 1.348 23 M HN 0.142 nan 8.290 nan 0.000 0.407 24 E N -0.155 119.895 120.200 -0.250 0.000 2.085 24 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 24 E C 2.149 178.702 176.600 -0.078 0.000 0.994 24 E CA 1.806 58.129 56.400 -0.128 0.000 0.801 24 E CB -0.508 29.156 29.700 -0.061 0.000 0.743 24 E HN 0.577 nan 8.360 nan 0.000 0.453 25 I N 1.473 121.976 120.570 -0.112 0.000 2.179 25 I HA -0.281 3.888 4.170 -0.000 0.000 0.242 25 I C 2.671 178.670 176.117 -0.196 0.000 1.088 25 I CA 1.004 62.241 61.300 -0.105 0.000 1.357 25 I CB -0.400 37.539 38.000 -0.101 0.000 1.051 25 I HN 0.074 nan 8.210 nan 0.000 0.409 26 A N 1.022 123.645 122.820 -0.327 0.000 1.865 26 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 26 A C 2.314 179.548 177.584 -0.584 0.000 1.191 26 A CA 1.546 53.222 52.037 -0.602 0.000 0.623 26 A CB -1.023 17.517 19.000 -0.767 0.000 0.826 26 A HN 0.382 nan 8.150 nan 0.000 0.444 27 L N -0.752 120.274 121.223 -0.328 0.000 2.081 27 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 27 L C 2.700 179.549 176.870 -0.034 0.000 1.080 27 L CA 2.035 56.827 54.840 -0.081 0.000 0.754 27 L CB -0.413 41.704 42.059 0.097 0.000 0.893 27 L HN 0.698 nan 8.230 nan 0.000 0.433 28 E N 0.008 120.175 120.200 -0.055 0.000 2.072 28 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 28 E C 2.177 178.680 176.600 -0.161 0.000 0.985 28 E CA 1.741 58.034 56.400 -0.178 0.000 0.801 28 E CB 0.061 29.753 29.700 -0.014 0.000 0.750 28 E HN 0.397 nan 8.360 nan 0.000 0.452 29 V N -1.030 118.816 119.914 -0.113 0.000 2.358 29 V HA -0.149 3.970 4.120 -0.000 0.000 0.246 29 V C 2.123 178.306 176.094 0.148 0.000 1.047 29 V CA 1.263 63.551 62.300 -0.020 0.000 1.035 29 V CB -0.882 30.919 31.823 -0.036 0.000 0.658 29 V HN 0.154 nan 8.190 nan 0.000 0.452 30 F N 1.711 121.610 119.950 -0.084 0.000 2.293 30 F HA 0.205 4.731 4.527 -0.000 0.000 0.300 30 F C 2.635 178.409 175.800 -0.043 0.000 1.086 30 F CA 0.689 58.648 58.000 -0.067 0.000 1.375 30 F CB -1.349 37.605 39.000 -0.077 0.000 1.045 30 F HN 0.314 nan 8.300 nan 0.000 0.516 31 A N 0.231 123.124 122.820 0.122 0.000 1.872 31 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 31 A C 2.178 179.771 177.584 0.015 0.000 1.187 31 A CA 1.210 53.275 52.037 0.046 0.000 0.614 31 A CB -0.400 18.538 19.000 -0.103 0.000 0.826 31 A HN 0.315 nan 8.150 nan 0.000 0.442 32 K N -1.012 119.366 120.400 -0.037 0.000 2.361 32 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 32 K C 1.647 178.253 176.600 0.009 0.000 1.039 32 K CA 0.619 56.892 56.287 -0.022 0.000 1.001 32 K CB 0.191 32.661 32.500 -0.050 0.000 0.795 32 K HN 0.323 nan 8.250 nan 0.000 0.495 33 R N -0.017 120.503 120.500 0.032 0.000 2.394 33 R HA 0.151 4.491 4.340 -0.000 0.000 0.220 33 R C 0.040 176.352 176.300 0.020 0.000 0.887 33 R CA 0.277 56.397 56.100 0.033 0.000 1.034 33 R CB 1.491 31.820 30.300 0.049 0.000 1.179 33 R HN 0.201 nan 8.270 nan 0.000 0.561 34 G N 1.617 110.431 108.800 0.024 0.000 2.617 34 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 34 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 34 G C -0.612 174.166 174.900 -0.204 0.000 1.214 34 G CA -1.120 43.955 45.100 -0.042 0.000 0.796 34 G HN -0.033 nan 8.290 nan 0.000 0.654 35 I N 1.662 122.048 120.570 -0.307 0.000 2.752 35 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 35 I C 2.003 177.672 176.117 -0.748 0.000 1.197 35 I CA 2.148 63.025 61.300 -0.706 0.000 1.432 35 I CB 0.020 37.761 38.000 -0.431 0.000 1.359 35 I HN 2.229 nan 8.210 nan 0.000 0.571 36 G N 5.954 113.998 108.800 -1.260 0.000 2.196 36 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.268 36 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.268 36 G C 0.956 175.690 174.900 -0.277 0.000 0.975 36 G CA 0.256 44.999 45.100 -0.594 0.000 0.648 36 G HN 0.543 nan 8.290 nan 0.000 0.538 37 R N 1.177 121.523 120.500 -0.256 0.000 3.732 37 R HA 0.527 4.867 4.340 -0.000 0.000 0.258 37 R C 0.868 177.202 176.300 0.057 0.000 1.661 37 R CA 0.599 56.661 56.100 -0.063 0.000 1.424 37 R CB -0.470 29.799 30.300 -0.051 0.000 1.308 37 R HN 1.142 nan 8.270 nan 0.000 0.634 38 G N -2.340 106.541 108.800 0.134 0.000 2.404 38 G HA2 0.465 4.424 3.960 -0.000 0.000 0.298 38 G HA3 0.465 4.424 3.960 -0.000 0.000 0.298 38 G C -0.900 174.150 174.900 0.250 0.000 1.577 38 G CA -0.230 44.994 45.100 0.208 0.000 0.847 38 G HN 0.295 nan 8.290 nan 0.000 0.598 39 G N -1.025 107.855 108.800 0.133 0.000 2.911 39 G HA2 0.538 4.498 3.960 -0.000 0.000 0.299 39 G HA3 0.538 4.498 3.960 -0.000 0.000 0.299 39 G C 0.560 175.478 174.900 0.030 0.000 1.283 39 G CA 0.074 45.237 45.100 0.105 0.000 0.805 39 G HN 0.663 nan 8.290 nan 0.000 0.548 40 H N 0.065 119.055 119.070 -0.133 0.000 2.297 40 H HA -0.208 4.347 4.556 -0.000 0.000 0.289 40 H C 2.894 178.225 175.328 0.005 0.000 1.105 40 H CA 2.972 58.928 56.048 -0.155 0.000 1.219 40 H CB -0.516 28.953 29.762 -0.488 0.000 1.351 40 H HN 0.520 nan 8.280 nan 0.000 0.481 41 A N 1.020 123.968 122.820 0.212 0.000 1.892 41 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 41 A C 2.078 179.717 177.584 0.091 0.000 1.188 41 A CA 2.122 54.255 52.037 0.159 0.000 0.631 41 A CB -0.531 18.557 19.000 0.146 0.000 0.822 41 A HN 0.500 nan 8.150 nan 0.000 0.447 42 D N -0.248 120.191 120.400 0.064 0.000 2.144 42 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 42 D C 1.959 178.261 176.300 0.002 0.000 0.984 42 D CA 1.343 55.362 54.000 0.031 0.000 0.834 42 D CB -0.218 40.597 40.800 0.026 0.000 0.955 42 D HN 0.545 nan 8.370 nan 0.000 0.465 43 I N 1.610 122.167 120.570 -0.022 0.000 2.133 43 I HA -0.230 3.939 4.170 -0.000 0.000 0.238 43 I C 2.756 178.872 176.117 -0.002 0.000 1.074 43 I CA 0.901 62.171 61.300 -0.050 0.000 1.342 43 I CB -0.347 37.590 38.000 -0.104 0.000 1.053 43 I HN -0.096 nan 8.210 nan 0.000 0.404 44 A N 0.403 123.247 122.820 0.040 0.000 1.917 44 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 44 A C 2.300 179.912 177.584 0.048 0.000 1.182 44 A CA 2.210 54.286 52.037 0.064 0.000 0.633 44 A CB -0.766 18.301 19.000 0.111 0.000 0.819 44 A HN 0.556 nan 8.150 nan 0.000 0.448 45 E N -0.430 119.796 120.200 0.044 0.000 2.150 45 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 45 E C 1.790 178.403 176.600 0.022 0.000 0.985 45 E CA 1.116 57.537 56.400 0.035 0.000 0.814 45 E CB -0.175 29.546 29.700 0.036 0.000 0.752 45 E HN 0.704 nan 8.360 nan 0.000 0.466 46 I N 0.468 121.045 120.570 0.011 0.000 2.400 46 I HA -0.092 4.077 4.170 -0.000 0.000 0.248 46 I C 2.356 178.474 176.117 0.002 0.000 1.109 46 I CA 0.800 62.101 61.300 0.003 0.000 1.425 46 I CB -0.101 37.892 38.000 -0.011 0.000 1.094 46 I HN 0.116 nan 8.210 nan 0.000 0.425 47 A N -0.510 122.310 122.820 -0.000 0.000 2.167 47 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 47 A C 1.240 178.832 177.584 0.013 0.000 1.151 47 A CA 0.242 52.278 52.037 -0.001 0.000 0.735 47 A CB -0.326 18.669 19.000 -0.009 0.000 0.802 47 A HN 0.549 nan 8.150 nan 0.000 0.467 48 Q N -1.172 118.641 119.800 0.020 0.000 2.468 48 Q HA -0.162 4.178 4.340 -0.000 0.000 0.289 48 Q C -0.044 175.976 176.000 0.033 0.000 1.299 48 Q CA 0.515 56.334 55.803 0.025 0.000 0.838 48 Q CB -2.080 26.669 28.738 0.019 0.000 1.195 48 Q HN 0.989 nan 8.270 nan 0.000 0.456 49 V N -4.134 115.806 119.914 0.044 0.000 3.221 49 V HA 0.838 4.958 4.120 -0.000 0.000 0.305 49 V C 0.419 176.555 176.094 0.070 0.000 1.263 49 V CA -0.274 62.060 62.300 0.056 0.000 1.048 49 V CB 1.870 33.733 31.823 0.068 0.000 1.203 49 V HN 0.291 nan 8.190 nan 0.000 0.476 50 S N -0.895 114.854 115.700 0.081 0.000 2.632 50 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 50 S C 0.816 175.499 174.600 0.137 0.000 1.260 50 S CA -0.008 58.246 58.200 0.091 0.000 1.010 50 S CB 1.330 64.574 63.200 0.073 0.000 0.965 50 S HN 0.953 nan 8.310 nan 0.000 0.534 51 V N 1.560 121.570 119.914 0.160 0.000 2.515 51 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 51 V C 2.904 179.205 176.094 0.344 0.000 1.058 51 V CA 1.994 64.457 62.300 0.272 0.000 1.064 51 V CB -1.814 30.173 31.823 0.274 0.000 0.675 51 V HN 1.018 nan 8.190 nan 0.000 0.461 52 A N 0.119 123.059 122.820 0.201 0.000 1.978 52 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 52 A C 2.394 180.081 177.584 0.171 0.000 1.170 52 A CA 2.481 54.615 52.037 0.163 0.000 0.636 52 A CB -0.860 18.178 19.000 0.064 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.448 53 T N -0.455 114.192 114.554 0.154 0.000 2.737 53 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 53 T C 1.900 176.736 174.700 0.228 0.000 1.038 53 T CA 1.582 63.764 62.100 0.136 0.000 1.144 53 T CB -0.401 68.561 68.868 0.156 0.000 0.866 53 T HN 0.181 nan 8.240 nan 0.000 0.434 54 V N 0.632 120.710 119.914 0.273 0.000 2.343 54 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 54 V C 2.044 178.315 176.094 0.296 0.000 1.051 54 V CA 1.510 63.978 62.300 0.279 0.000 1.036 54 V CB -0.797 31.140 31.823 0.190 0.000 0.654 54 V HN 0.398 nan 8.190 nan 0.000 0.451 55 F N 0.688 120.830 119.950 0.320 0.000 2.451 55 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 55 F C 2.120 178.000 175.800 0.134 0.000 1.101 55 F CA 1.472 59.665 58.000 0.322 0.000 1.436 55 F CB -0.492 38.596 39.000 0.147 0.000 1.074 55 F HN 0.200 nan 8.300 nan 0.000 0.553 56 N N -1.175 117.619 118.700 0.157 0.000 2.135 56 N HA -0.177 4.562 4.740 -0.000 0.000 0.186 56 N C 1.511 176.884 175.510 -0.229 0.000 1.027 56 N CA 1.291 54.291 53.050 -0.083 0.000 0.849 56 N CB -0.264 38.064 38.487 -0.264 0.000 1.002 56 N HN 0.196 nan 8.380 nan 0.000 0.425 57 Y N -1.141 119.011 120.300 -0.246 0.000 2.314 57 Y HA 0.086 4.635 4.550 -0.000 0.000 0.293 57 Y C -0.025 175.437 175.900 -0.731 0.000 1.129 57 Y CA 0.611 58.350 58.100 -0.601 0.000 1.201 57 Y CB 0.160 38.034 38.460 -0.977 0.000 0.999 57 Y HN -0.059 nan 8.280 nan 0.000 0.541 58 F N -0.377 119.650 119.950 0.129 0.000 2.564 58 F HA 0.340 4.866 4.527 -0.000 0.000 0.368 58 F C -2.017 173.897 175.800 0.190 0.000 1.127 58 F CA -2.595 55.449 58.000 0.073 0.000 1.170 58 F CB 1.113 40.038 39.000 -0.124 0.000 1.397 58 F HN -0.173 nan 8.300 nan 0.000 0.493 59 P HA -0.168 nan 4.420 nan 0.000 0.214 59 P C 0.767 178.281 177.300 0.358 0.000 1.172 59 P CA 1.829 65.106 63.100 0.296 0.000 0.925 59 P CB 0.002 31.811 31.700 0.181 0.000 0.793 60 T N -4.776 109.943 114.554 0.276 0.000 2.937 60 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 60 T C 1.004 175.850 174.700 0.244 0.000 1.012 60 T CA -0.788 61.449 62.100 0.228 0.000 0.997 60 T CB 1.655 70.616 68.868 0.155 0.000 1.136 60 T HN -0.219 nan 8.240 nan 0.000 0.551 61 R N 0.280 120.896 120.500 0.192 0.000 2.189 61 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 61 R C 1.946 178.316 176.300 0.117 0.000 1.092 61 R CA 1.573 57.800 56.100 0.212 0.000 0.989 61 R CB -0.775 29.607 30.300 0.138 0.000 0.876 61 R HN 0.868 nan 8.270 nan 0.000 0.457 62 E N 0.003 120.261 120.200 0.097 0.000 2.046 62 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 62 E C 1.348 177.983 176.600 0.058 0.000 0.982 62 E CA 1.180 57.617 56.400 0.062 0.000 0.800 62 E CB -0.117 29.620 29.700 0.063 0.000 0.756 62 E HN 0.398 nan 8.360 nan 0.000 0.449 63 D N 1.118 121.580 120.400 0.104 0.000 2.116 63 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 63 D C 2.121 178.451 176.300 0.049 0.000 0.998 63 D CA 0.914 54.995 54.000 0.136 0.000 0.836 63 D CB -0.213 40.728 40.800 0.235 0.000 0.951 63 D HN 0.059 nan 8.370 nan 0.000 0.449 64 L N 1.021 122.183 121.223 -0.102 0.000 1.989 64 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 64 L C 2.407 179.067 176.870 -0.349 0.000 1.071 64 L CA 1.457 55.930 54.840 -0.611 0.000 0.749 64 L CB -0.698 40.941 42.059 -0.700 0.000 0.890 64 L HN -0.137 nan 8.230 nan 0.000 0.431 65 V N 0.172 120.018 119.914 -0.114 0.000 2.255 65 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 65 V C 2.496 178.537 176.094 -0.089 0.000 1.051 65 V CA 2.210 64.487 62.300 -0.037 0.000 1.018 65 V CB -0.860 30.932 31.823 -0.053 0.000 0.641 65 V HN 0.615 nan 8.190 nan 0.000 0.445 66 D N -0.320 120.052 120.400 -0.046 0.000 2.104 66 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 66 D C 1.821 178.127 176.300 0.011 0.000 0.994 66 D CA 1.700 55.699 54.000 -0.002 0.000 0.830 66 D CB -0.039 40.789 40.800 0.047 0.000 0.959 66 D HN 0.444 nan 8.370 nan 0.000 0.452 67 D N 0.102 120.507 120.400 0.009 0.000 2.078 67 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 67 D C 2.384 178.703 176.300 0.031 0.000 0.990 67 D CA 0.633 54.671 54.000 0.063 0.000 0.827 67 D CB -0.512 40.380 40.800 0.154 0.000 0.975 67 D HN 0.120 nan 8.370 nan 0.000 0.451 68 V N 1.675 121.526 119.914 -0.104 0.000 2.250 68 V HA -0.269 3.850 4.120 -0.000 0.000 0.250 68 V C 2.725 178.843 176.094 0.040 0.000 1.060 68 V CA 1.467 63.725 62.300 -0.070 0.000 1.030 68 V CB -0.705 31.037 31.823 -0.135 0.000 0.643 68 V HN 0.218 nan 8.190 nan 0.000 0.445 69 L N -0.278 120.862 121.223 -0.138 0.000 2.131 69 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 69 L C 2.263 179.190 176.870 0.094 0.000 1.092 69 L CA 1.879 56.499 54.840 -0.367 0.000 0.759 69 L CB -0.854 40.480 42.059 -1.207 0.000 0.903 69 L HN 0.462 nan 8.230 nan 0.000 0.435 70 N N -0.501 118.286 118.700 0.145 0.000 2.309 70 N HA -0.177 4.563 4.740 -0.000 0.000 0.182 70 N C 1.811 177.444 175.510 0.205 0.000 1.018 70 N CA 0.620 53.795 53.050 0.209 0.000 0.876 70 N CB 0.036 38.619 38.487 0.160 0.000 0.972 70 N HN 0.172 nan 8.380 nan 0.000 0.434 71 F N 1.713 121.700 119.950 0.062 0.000 2.113 71 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 71 F C 2.262 178.072 175.800 0.017 0.000 1.103 71 F CA 0.992 59.005 58.000 0.023 0.000 1.248 71 F CB -0.475 38.533 39.000 0.013 0.000 0.999 71 F HN -0.159 nan 8.300 nan 0.000 0.475 72 V N -2.039 118.053 119.914 0.297 0.000 2.626 72 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 72 V C 1.986 178.208 176.094 0.213 0.000 1.067 72 V CA 1.689 64.171 62.300 0.304 0.000 1.081 72 V CB -1.503 30.713 31.823 0.656 0.000 0.686 72 V HN 0.200 nan 8.190 nan 0.000 0.468 73 V N 0.206 120.316 119.914 0.327 0.000 2.548 73 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 73 V C 2.896 178.994 176.094 0.007 0.000 1.055 73 V CA 2.157 64.630 62.300 0.288 0.000 1.065 73 V CB -0.895 31.131 31.823 0.338 0.000 0.681 73 V HN 0.538 nan 8.190 nan 0.000 0.462 74 R N -0.101 120.318 120.500 -0.135 0.000 2.073 74 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 74 R C 2.331 178.366 176.300 -0.442 0.000 1.120 74 R CA 1.180 57.130 56.100 -0.250 0.000 0.967 74 R CB -0.143 29.995 30.300 -0.271 0.000 0.862 74 R HN 0.457 nan 8.270 nan 0.000 0.436 75 Q N -0.351 119.000 119.800 -0.748 0.000 2.061 75 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 75 Q C 1.868 177.254 176.000 -1.024 0.000 0.984 75 Q CA 1.542 56.624 55.803 -1.201 0.000 0.846 75 Q CB -0.767 26.612 28.738 -2.266 0.000 0.902 75 Q HN 0.406 nan 8.270 nan 0.000 0.421 76 Y N 1.111 120.865 120.300 -0.910 0.000 2.242 76 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 76 Y C 2.670 178.461 175.900 -0.181 0.000 1.137 76 Y CA 1.567 59.386 58.100 -0.468 0.000 1.181 76 Y CB -0.337 37.592 38.460 -0.885 0.000 0.989 76 Y HN 0.100 nan 8.280 nan 0.000 0.527 77 S N 0.068 115.647 115.700 -0.202 0.000 2.399 77 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 77 S C 1.749 176.228 174.600 -0.201 0.000 1.022 77 S CA 1.718 59.823 58.200 -0.158 0.000 0.983 77 S CB -0.360 62.789 63.200 -0.085 0.000 0.803 77 S HN 0.602 nan 8.310 nan 0.000 0.480 78 N N 0.268 118.830 118.700 -0.230 0.000 2.333 78 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 78 N C 1.317 176.710 175.510 -0.196 0.000 1.018 78 N CA 0.696 53.622 53.050 -0.206 0.000 0.882 78 N CB -0.635 37.723 38.487 -0.215 0.000 0.984 78 N HN 0.514 nan 8.380 nan 0.000 0.434 79 F N 1.712 121.487 119.950 -0.291 0.000 2.171 79 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 79 F C 1.891 177.558 175.800 -0.221 0.000 1.090 79 F CA 1.107 59.013 58.000 -0.157 0.000 1.293 79 F CB -0.018 38.952 39.000 -0.051 0.000 1.013 79 F HN -0.077 nan 8.300 nan 0.000 0.486 80 L N -0.566 120.498 121.223 -0.265 0.000 2.102 80 L HA -0.116 4.224 4.340 -0.000 0.000 0.202 80 L C 2.525 179.249 176.870 -0.243 0.000 1.076 80 L CA 1.471 56.159 54.840 -0.255 0.000 0.761 80 L CB -1.232 40.691 42.059 -0.228 0.000 0.921 80 L HN 0.202 nan 8.230 nan 0.000 0.444 81 T N -4.088 110.332 114.554 -0.223 0.000 2.977 81 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 81 T C 1.205 175.753 174.700 -0.254 0.000 1.105 81 T CA 1.432 63.416 62.100 -0.193 0.000 1.116 81 T CB -0.247 68.527 68.868 -0.157 0.000 0.878 81 T HN 0.199 nan 8.240 nan 0.000 0.509 82 D N 0.659 120.822 120.400 -0.395 0.000 2.202 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 82 D C 1.875 177.795 176.300 -0.633 0.000 0.967 82 D CA 0.775 54.432 54.000 -0.572 0.000 0.871 82 D CB -0.001 40.288 40.800 -0.852 0.000 1.020 82 D HN 0.495 nan 8.370 nan 0.000 0.474 83 H N -0.659 118.214 119.070 -0.329 0.000 2.551 83 H HA 0.292 4.848 4.556 -0.000 0.000 0.271 83 H C 0.089 175.304 175.328 -0.189 0.000 0.984 83 H CA 0.075 55.956 56.048 -0.278 0.000 1.164 83 H CB 0.797 30.314 29.762 -0.407 0.000 1.437 83 H HN 0.158 nan 8.280 nan 0.000 0.550 84 I N 2.158 122.657 120.570 -0.118 0.000 2.330 84 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 84 I C -0.212 175.846 176.117 -0.099 0.000 1.001 84 I CA -0.505 60.735 61.300 -0.099 0.000 1.193 84 I CB 1.411 39.348 38.000 -0.105 0.000 1.345 84 I HN -0.116 nan 8.210 nan 0.000 0.461 85 D N 7.264 127.612 120.400 -0.086 0.000 2.460 85 D HA 0.246 4.886 4.640 -0.000 0.000 0.232 85 D C 0.919 177.174 176.300 -0.076 0.000 1.079 85 D CA -0.327 53.627 54.000 -0.076 0.000 0.864 85 D CB 1.228 41.990 40.800 -0.063 0.000 1.048 85 D HN 0.426 nan 8.370 nan 0.000 0.523 86 L N 2.315 123.495 121.223 -0.072 0.000 2.187 86 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 86 L C 1.306 178.144 176.870 -0.054 0.000 1.100 86 L CA 0.975 55.775 54.840 -0.066 0.000 0.765 86 L CB -0.059 41.968 42.059 -0.054 0.000 0.904 86 L HN 0.340 nan 8.230 nan 0.000 0.437 87 D N -0.366 120.005 120.400 -0.048 0.000 2.264 87 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 87 D C 1.010 177.285 176.300 -0.042 0.000 0.966 87 D CA 0.624 54.601 54.000 -0.040 0.000 0.864 87 D CB 0.128 40.906 40.800 -0.037 0.000 0.933 87 D HN 0.144 nan 8.370 nan 0.000 0.499 88 L N 0.086 121.278 121.223 -0.051 0.000 2.479 88 L HA 0.168 4.508 4.340 -0.000 0.000 0.249 88 L C 0.399 177.234 176.870 -0.059 0.000 1.178 88 L CA -0.849 53.959 54.840 -0.053 0.000 0.811 88 L CB 0.485 42.510 42.059 -0.057 0.000 1.187 88 L HN -0.090 nan 8.230 nan 0.000 0.480 89 D N -0.357 120.008 120.400 -0.058 0.000 2.383 89 D HA 0.007 4.647 4.640 -0.000 0.000 0.252 89 D C 0.749 177.002 176.300 -0.078 0.000 1.166 89 D CA 0.048 54.011 54.000 -0.061 0.000 0.879 89 D CB 1.458 42.218 40.800 -0.066 0.000 1.164 89 D HN 0.250 nan 8.370 nan 0.000 0.462 90 V N 4.650 124.521 119.914 -0.070 0.000 2.392 90 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 90 V C 2.192 178.238 176.094 -0.079 0.000 1.059 90 V CA 2.229 64.465 62.300 -0.108 0.000 1.051 90 V CB -0.468 31.317 31.823 -0.064 0.000 0.658 90 V HN 0.740 nan 8.190 nan 0.000 0.455 91 K N -1.231 119.136 120.400 -0.055 0.000 2.211 91 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 91 K C 1.972 178.536 176.600 -0.060 0.000 1.050 91 K CA 1.828 58.072 56.287 -0.072 0.000 0.945 91 K CB -0.153 32.169 32.500 -0.297 0.000 0.732 91 K HN 0.557 nan 8.250 nan 0.000 0.451 92 T N 0.988 115.498 114.554 -0.073 0.000 2.809 92 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 92 T C 1.519 176.190 174.700 -0.049 0.000 1.039 92 T CA 0.899 62.966 62.100 -0.055 0.000 1.141 92 T CB -0.238 68.595 68.868 -0.057 0.000 0.869 92 T HN 0.270 nan 8.240 nan 0.000 0.437 93 N N 1.470 120.120 118.700 -0.083 0.000 2.094 93 N HA -0.049 4.691 4.740 -0.000 0.000 0.191 93 N C 1.868 177.329 175.510 -0.082 0.000 1.023 93 N CA 1.061 54.052 53.050 -0.099 0.000 0.857 93 N CB -0.475 37.908 38.487 -0.173 0.000 1.013 93 N HN 0.363 nan 8.380 nan 0.000 0.426 94 L N 0.890 122.038 121.223 -0.124 0.000 2.093 94 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 94 L C 2.369 179.325 176.870 0.144 0.000 1.085 94 L CA 0.916 55.705 54.840 -0.085 0.000 0.755 94 L CB -0.403 41.576 42.059 -0.133 0.000 0.904 94 L HN 0.135 nan 8.230 nan 0.000 0.435 95 Q N -0.440 119.416 119.800 0.093 0.000 2.167 95 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 95 Q C 2.191 178.250 176.000 0.099 0.000 0.970 95 Q CA 1.786 57.652 55.803 0.105 0.000 0.855 95 Q CB -0.309 28.452 28.738 0.039 0.000 0.911 95 Q HN 0.501 nan 8.270 nan 0.000 0.438 96 T N 1.516 116.112 114.554 0.069 0.000 2.735 96 T HA 0.014 4.364 4.350 -0.000 0.000 0.256 96 T C 2.122 176.895 174.700 0.122 0.000 1.042 96 T CA 0.404 62.532 62.100 0.048 0.000 1.147 96 T CB -0.264 68.612 68.868 0.013 0.000 0.865 96 T HN 0.134 nan 8.240 nan 0.000 0.421 97 L N 0.767 122.110 121.223 0.201 0.000 2.021 97 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 97 L C 2.863 180.155 176.870 0.704 0.000 1.074 97 L CA 1.279 56.374 54.840 0.424 0.000 0.760 97 L CB -0.789 41.531 42.059 0.435 0.000 0.889 97 L HN 0.429 nan 8.230 nan 0.000 0.433 98 C N -0.852 118.827 119.300 0.631 0.000 2.446 98 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 98 C C 2.833 178.057 174.990 0.391 0.000 1.275 98 C CA 0.529 59.904 59.018 0.595 0.000 1.727 98 C CB -0.592 27.446 27.740 0.496 0.000 2.010 98 C HN 0.412 nan 8.230 nan 0.000 0.486 99 K N 0.621 121.193 120.400 0.287 0.000 2.025 99 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 99 K C 2.147 178.920 176.600 0.288 0.000 1.049 99 K CA 1.113 57.558 56.287 0.262 0.000 0.933 99 K CB -0.058 32.440 32.500 -0.004 0.000 0.714 99 K HN 0.365 nan 8.250 nan 0.000 0.438 100 E N 0.461 120.760 120.200 0.166 0.000 2.077 100 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 100 E C 1.846 178.670 176.600 0.374 0.000 0.989 100 E CA 0.926 57.376 56.400 0.084 0.000 0.800 100 E CB -0.171 29.203 29.700 -0.544 0.000 0.746 100 E HN 0.307 nan 8.360 nan 0.000 0.452 101 M N 0.839 120.760 119.600 0.535 0.000 2.117 101 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 101 M C 2.116 178.508 176.300 0.154 0.000 1.065 101 M CA 1.130 56.609 55.300 0.299 0.000 1.114 101 M CB -0.416 32.279 32.600 0.159 0.000 1.361 101 M HN -0.071 nan 8.290 nan 0.000 0.408 102 V N 0.903 120.918 119.914 0.168 0.000 2.343 102 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 102 V C 2.344 178.445 176.094 0.013 0.000 1.051 102 V CA 1.817 64.151 62.300 0.057 0.000 1.036 102 V CB -0.765 31.087 31.823 0.048 0.000 0.654 102 V HN 0.479 nan 8.190 nan 0.000 0.451 103 K N -0.364 120.099 120.400 0.105 0.000 1.978 103 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 103 K C 2.139 178.775 176.600 0.061 0.000 1.049 103 K CA 1.758 58.091 56.287 0.077 0.000 0.939 103 K CB -0.625 31.967 32.500 0.153 0.000 0.721 103 K HN 0.225 nan 8.250 nan 0.000 0.441 104 L N 1.332 122.621 121.223 0.111 0.000 2.051 104 L HA -0.240 4.099 4.340 -0.000 0.000 0.214 104 L C 2.196 179.072 176.870 0.011 0.000 1.076 104 L CA 2.070 56.956 54.840 0.076 0.000 0.758 104 L CB -0.790 41.332 42.059 0.104 0.000 0.890 104 L HN 0.241 nan 8.230 nan 0.000 0.433 105 A N -1.538 121.301 122.820 0.031 0.000 2.019 105 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 105 A C 2.092 179.657 177.584 -0.032 0.000 1.164 105 A CA 1.725 53.795 52.037 0.056 0.000 0.644 105 A CB -0.488 18.568 19.000 0.093 0.000 0.805 105 A HN 0.476 nan 8.150 nan 0.000 0.449 106 M N 0.264 119.833 119.600 -0.052 0.000 2.659 106 M HA -0.033 4.447 4.480 -0.000 0.000 0.243 106 M C 1.748 178.024 176.300 -0.041 0.000 1.111 106 M CA 1.641 56.895 55.300 -0.077 0.000 1.070 106 M CB -0.970 31.566 32.600 -0.108 0.000 1.525 106 M HN 0.655 nan 8.290 nan 0.000 0.517 107 T N -4.145 110.399 114.554 -0.016 0.000 3.069 107 T HA 0.088 4.438 4.350 -0.000 0.000 0.252 107 T C 0.427 175.121 174.700 -0.010 0.000 1.053 107 T CA 0.186 62.282 62.100 -0.006 0.000 0.964 107 T CB -0.014 68.862 68.868 0.013 0.000 1.005 107 T HN 0.305 nan 8.240 nan 0.000 0.532 108 D N 0.005 120.407 120.400 0.003 0.000 2.716 108 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 108 D C -0.064 176.278 176.300 0.070 0.000 1.125 108 D CA 0.460 54.493 54.000 0.055 0.000 0.681 108 D CB -2.035 38.807 40.800 0.070 0.000 1.070 108 D HN 0.680 nan 8.370 nan 0.000 0.432 109 C N 1.724 121.034 119.300 0.016 0.000 2.648 109 C HA 0.111 4.570 4.460 -0.000 0.000 0.406 109 C C 2.045 177.085 174.990 0.083 0.000 1.406 109 C CA -0.369 58.606 59.018 -0.071 0.000 1.610 109 C CB -0.513 27.061 27.740 -0.278 0.000 2.451 109 C HN 0.413 nan 8.230 nan 0.000 0.608 110 H N 4.895 123.994 119.070 0.049 0.000 2.357 110 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 110 H C 1.975 177.417 175.328 0.190 0.000 1.082 110 H CA 2.262 58.384 56.048 0.124 0.000 1.342 110 H CB -0.431 29.416 29.762 0.142 0.000 1.389 110 H HN 0.984 nan 8.280 nan 0.000 0.511 111 W N 0.761 122.250 121.300 0.316 0.000 2.519 111 W HA -0.020 4.640 4.660 -0.000 0.000 0.266 111 W C 1.273 177.929 176.519 0.229 0.000 1.253 111 W CA 0.199 57.718 57.345 0.290 0.000 1.274 111 W CB -0.923 28.713 29.460 0.293 0.000 1.114 111 W HN 0.097 nan 8.180 nan 0.000 0.596 112 L N 2.166 123.038 121.223 -0.586 0.000 2.072 112 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 112 L C 2.807 179.564 176.870 -0.189 0.000 1.079 112 L CA 2.177 56.585 54.840 -0.720 0.000 0.752 112 L CB -0.975 40.573 42.059 -0.851 0.000 0.906 112 L HN -0.132 nan 8.230 nan 0.000 0.436 113 K N -1.113 119.322 120.400 0.057 0.000 2.026 113 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 113 K C 1.930 178.668 176.600 0.230 0.000 1.048 113 K CA 1.805 58.243 56.287 0.251 0.000 0.929 113 K CB -0.156 32.583 32.500 0.399 0.000 0.713 113 K HN 0.246 nan 8.250 nan 0.000 0.439 114 V N -0.004 120.072 119.914 0.270 0.000 2.407 114 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 114 V C 1.798 178.114 176.094 0.369 0.000 1.055 114 V CA 1.846 64.324 62.300 0.297 0.000 1.049 114 V CB -0.463 31.565 31.823 0.343 0.000 0.662 114 V HN 0.551 nan 8.190 nan 0.000 0.455 115 W N -0.381 121.045 121.300 0.210 0.000 2.436 115 W HA -0.109 4.551 4.660 -0.000 0.000 0.284 115 W C 2.110 178.613 176.519 -0.026 0.000 1.225 115 W CA 1.172 58.659 57.345 0.237 0.000 1.271 115 W CB -0.265 29.317 29.460 0.204 0.000 1.114 115 W HN 0.234 nan 8.180 nan 0.000 0.559 116 F N 0.610 120.540 119.950 -0.033 0.000 2.098 116 F HA -0.152 4.375 4.527 -0.000 0.000 0.294 116 F C 2.678 178.163 175.800 -0.525 0.000 1.107 116 F CA 1.794 59.549 58.000 -0.408 0.000 1.234 116 F CB -0.665 38.055 39.000 -0.466 0.000 1.002 116 F HN -0.126 nan 8.300 nan 0.000 0.472 117 E N -0.338 119.864 120.200 0.004 0.000 2.085 117 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 117 E C 2.070 178.608 176.600 -0.104 0.000 0.994 117 E CA 1.691 58.082 56.400 -0.016 0.000 0.801 117 E CB -0.463 29.297 29.700 0.100 0.000 0.743 117 E HN 0.512 nan 8.360 nan 0.000 0.453 118 W N 1.596 122.703 121.300 -0.322 0.000 2.425 118 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 118 W C 2.382 178.341 176.519 -0.932 0.000 1.231 118 W CA 1.808 58.907 57.345 -0.409 0.000 1.248 118 W CB -0.467 28.875 29.460 -0.196 0.000 1.117 118 W HN 0.185 nan 8.180 nan 0.000 0.568 119 S N -0.098 114.800 115.700 -1.338 0.000 2.436 119 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 119 S C 1.548 175.488 174.600 -1.100 0.000 1.014 119 S CA 0.736 57.629 58.200 -2.178 0.000 0.950 119 S CB -0.474 61.660 63.200 -1.776 0.000 0.784 119 S HN 0.183 nan 8.310 nan 0.000 0.504 120 A N 0.910 123.301 122.820 -0.716 0.000 2.708 120 A HA 0.635 4.955 4.320 -0.000 0.000 0.293 120 A C 0.488 177.918 177.584 -0.256 0.000 1.303 120 A CA -0.391 51.373 52.037 -0.456 0.000 0.949 120 A CB -0.185 18.494 19.000 -0.535 0.000 1.121 120 A HN 0.365 nan 8.150 nan 0.000 0.542 121 S N -0.245 115.322 115.700 -0.223 0.000 2.508 121 S HA 0.397 4.867 4.470 -0.000 0.000 0.284 121 S C 1.425 176.045 174.600 0.034 0.000 1.192 121 S CA 0.307 58.483 58.200 -0.040 0.000 1.070 121 S CB 0.848 64.087 63.200 0.064 0.000 1.004 121 S HN 0.631 nan 8.310 nan 0.000 0.493 122 T N 1.671 116.261 114.554 0.060 0.000 3.060 122 T HA 0.253 4.603 4.350 -0.000 0.000 0.249 122 T C 0.570 175.454 174.700 0.307 0.000 1.079 122 T CA -0.248 61.906 62.100 0.090 0.000 1.013 122 T CB -0.062 68.808 68.868 0.002 0.000 0.975 122 T HN 0.524 nan 8.240 nan 0.000 0.518 123 R N 2.482 123.135 120.500 0.254 0.000 2.537 123 R HA 0.040 4.380 4.340 -0.000 0.000 0.281 123 R C 0.149 176.569 176.300 0.199 0.000 0.988 123 R CA 0.059 56.271 56.100 0.187 0.000 1.077 123 R CB 0.267 30.628 30.300 0.102 0.000 0.932 123 R HN 0.327 nan 8.270 nan 0.000 0.409 124 D N 2.322 122.791 120.400 0.115 0.000 2.392 124 D HA -0.102 4.538 4.640 -0.000 0.000 0.228 124 D C 0.858 177.032 176.300 -0.210 0.000 1.003 124 D CA 1.129 55.121 54.000 -0.012 0.000 0.917 124 D CB 0.411 41.243 40.800 0.053 0.000 0.890 124 D HN 0.557 nan 8.370 nan 0.000 0.532 125 E N -0.073 120.041 120.200 -0.143 0.000 3.105 125 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 125 E C 0.564 177.117 176.600 -0.078 0.000 0.976 125 E CA -0.063 56.254 56.400 -0.137 0.000 1.219 125 E CB -0.115 29.546 29.700 -0.065 0.000 1.081 125 E HN -0.007 nan 8.360 nan 0.000 0.464 126 V N -0.209 119.653 119.914 -0.087 0.000 3.889 126 V HA 0.037 4.157 4.120 -0.000 0.000 0.184 126 V C 2.037 178.209 176.094 0.129 0.000 1.311 126 V CA 0.595 62.961 62.300 0.111 0.000 1.277 126 V CB -0.696 31.231 31.823 0.173 0.000 1.364 126 V HN 0.497 nan 8.190 nan 0.000 0.567 127 W N 1.875 123.205 121.300 0.049 0.000 2.350 127 W HA -0.062 4.597 4.660 -0.000 0.000 0.289 127 W C -1.039 175.475 176.519 -0.007 0.000 1.215 127 W CA 1.649 58.966 57.345 -0.047 0.000 1.236 127 W CB -2.349 27.052 29.460 -0.098 0.000 1.130 127 W HN 0.373 nan 8.180 nan 0.000 0.541 128 P HA -0.156 nan 4.420 nan 0.000 0.219 128 P C 2.096 179.284 177.300 -0.187 0.000 1.150 128 P CA 1.356 64.072 63.100 -0.640 0.000 0.814 128 P CB -0.282 30.891 31.700 -0.878 0.000 0.787 129 L N -1.666 119.514 121.223 -0.072 0.000 2.109 129 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 129 L C 2.136 179.044 176.870 0.062 0.000 1.086 129 L CA 1.519 56.407 54.840 0.079 0.000 0.760 129 L CB -1.394 40.805 42.059 0.234 0.000 0.910 129 L HN -0.120 nan 8.230 nan 0.000 0.437 130 F N -0.892 118.896 119.950 -0.270 0.000 2.134 130 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 130 F C 2.179 177.699 175.800 -0.467 0.000 1.097 130 F CA 1.827 59.278 58.000 -0.915 0.000 1.264 130 F CB -0.467 37.712 39.000 -1.369 0.000 1.001 130 F HN -0.107 nan 8.300 nan 0.000 0.479 131 V N -0.495 119.303 119.914 -0.194 0.000 2.343 131 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 131 V C 2.665 178.646 176.094 -0.187 0.000 1.051 131 V CA 1.938 64.144 62.300 -0.157 0.000 1.036 131 V CB -1.043 30.842 31.823 0.103 0.000 0.654 131 V HN 0.540 nan 8.190 nan 0.000 0.451 132 S N 0.143 115.766 115.700 -0.128 0.000 2.343 132 S HA -0.230 4.240 4.470 -0.000 0.000 0.219 132 S C 2.086 176.628 174.600 -0.096 0.000 1.033 132 S CA 2.501 60.654 58.200 -0.079 0.000 1.014 132 S CB -0.500 62.680 63.200 -0.034 0.000 0.915 132 S HN 0.688 nan 8.310 nan 0.000 0.435 133 T N 1.749 116.238 114.554 -0.108 0.000 2.915 133 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 133 T C 1.613 176.222 174.700 -0.151 0.000 1.071 133 T CA 0.990 63.053 62.100 -0.061 0.000 1.132 133 T CB -0.409 68.513 68.868 0.089 0.000 0.878 133 T HN 0.418 nan 8.240 nan 0.000 0.479 134 N N 1.276 119.743 118.700 -0.387 0.000 2.322 134 N HA 0.005 4.745 4.740 -0.000 0.000 0.194 134 N C 1.813 177.208 175.510 -0.192 0.000 1.126 134 N CA -0.130 52.695 53.050 -0.375 0.000 0.845 134 N CB 0.172 38.075 38.487 -0.972 0.000 0.976 134 N HN 0.547 nan 8.380 nan 0.000 0.475 135 R N -0.955 119.462 120.500 -0.138 0.000 2.193 135 R HA 0.013 4.352 4.340 -0.000 0.000 0.229 135 R C 1.332 177.624 176.300 -0.014 0.000 1.110 135 R CA 1.302 57.365 56.100 -0.062 0.000 0.988 135 R CB -0.480 29.794 30.300 -0.043 0.000 0.871 135 R HN -0.112 nan 8.270 nan 0.000 0.458 136 T N 1.059 115.609 114.554 -0.007 0.000 2.894 136 T HA 0.027 4.377 4.350 -0.000 0.000 0.258 136 T C 1.315 176.042 174.700 0.044 0.000 1.043 136 T CA 0.961 63.070 62.100 0.014 0.000 1.141 136 T CB -0.163 68.709 68.868 0.007 0.000 0.873 136 T HN 0.303 nan 8.240 nan 0.000 0.449 137 N N 1.234 119.979 118.700 0.075 0.000 2.289 137 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 137 N C 1.918 177.537 175.510 0.182 0.000 1.016 137 N CA 0.812 53.956 53.050 0.157 0.000 0.872 137 N CB -0.247 38.430 38.487 0.317 0.000 0.973 137 N HN 0.260 nan 8.380 nan 0.000 0.433 138 Q N 0.532 120.408 119.800 0.127 0.000 2.096 138 Q HA 0.143 4.483 4.340 -0.000 0.000 0.197 138 Q C 1.992 178.063 176.000 0.119 0.000 0.964 138 Q CA 0.702 56.585 55.803 0.134 0.000 0.838 138 Q CB -0.377 28.402 28.738 0.069 0.000 0.906 138 Q HN 0.236 nan 8.270 nan 0.000 0.444 139 L N -0.209 121.061 121.223 0.078 0.000 2.079 139 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 139 L C 2.088 179.002 176.870 0.073 0.000 1.081 139 L CA 0.945 55.825 54.840 0.067 0.000 0.752 139 L CB -0.527 41.556 42.059 0.041 0.000 0.896 139 L HN 0.324 nan 8.230 nan 0.000 0.433 140 L N -0.540 120.726 121.223 0.071 0.000 1.970 140 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 140 L C 2.502 179.412 176.870 0.067 0.000 1.071 140 L CA 2.012 56.882 54.840 0.051 0.000 0.751 140 L CB -0.787 41.298 42.059 0.045 0.000 0.889 140 L HN 0.205 nan 8.230 nan 0.000 0.432 141 I N -0.498 120.154 120.570 0.135 0.000 2.179 141 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 141 I C 2.721 179.003 176.117 0.275 0.000 1.088 141 I CA 1.109 62.524 61.300 0.191 0.000 1.357 141 I CB -1.098 37.112 38.000 0.350 0.000 1.051 141 I HN 0.398 nan 8.210 nan 0.000 0.409 142 R N 1.173 121.829 120.500 0.261 0.000 2.082 142 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 142 R C 1.976 178.400 176.300 0.205 0.000 1.136 142 R CA 2.281 58.535 56.100 0.257 0.000 0.935 142 R CB -0.276 30.114 30.300 0.150 0.000 0.842 142 R HN 0.333 nan 8.270 nan 0.000 0.430 143 N N 0.300 119.071 118.700 0.117 0.000 2.364 143 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 143 N C 1.597 177.135 175.510 0.046 0.000 1.022 143 N CA 1.390 54.484 53.050 0.073 0.000 0.883 143 N CB -0.128 38.384 38.487 0.041 0.000 0.965 143 N HN 0.315 nan 8.380 nan 0.000 0.438 144 M N -0.665 118.940 119.600 0.009 0.000 2.077 144 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 144 M C 1.172 177.413 176.300 -0.098 0.000 1.070 144 M CA 1.619 56.852 55.300 -0.112 0.000 1.125 144 M CB -0.191 32.246 32.600 -0.272 0.000 1.339 144 M HN 0.051 nan 8.290 nan 0.000 0.409 145 F N 0.198 120.149 119.950 0.001 0.000 2.171 145 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 145 F C 2.499 178.312 175.800 0.021 0.000 1.090 145 F CA 1.545 59.550 58.000 0.008 0.000 1.293 145 F CB -0.531 38.475 39.000 0.011 0.000 1.013 145 F HN 0.274 nan 8.300 nan 0.000 0.486 146 M N 0.836 120.560 119.600 0.207 0.000 2.108 146 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 146 M C 2.072 178.422 176.300 0.083 0.000 1.066 146 M CA 1.802 57.177 55.300 0.124 0.000 1.107 146 M CB -0.395 32.261 32.600 0.093 0.000 1.356 146 M HN -0.011 nan 8.290 nan 0.000 0.406 147 K N -0.449 119.985 120.400 0.058 0.000 2.025 147 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 147 K C 1.828 178.451 176.600 0.037 0.000 1.049 147 K CA 1.530 57.835 56.287 0.031 0.000 0.933 147 K CB -0.375 32.127 32.500 0.004 0.000 0.714 147 K HN 0.412 nan 8.250 nan 0.000 0.438 148 A N 0.581 123.428 122.820 0.045 0.000 2.070 148 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 148 A C 2.012 179.651 177.584 0.091 0.000 1.159 148 A CA 1.686 53.760 52.037 0.062 0.000 0.656 148 A CB -0.494 18.550 19.000 0.074 0.000 0.800 148 A HN 0.501 nan 8.150 nan 0.000 0.453 149 M N 0.264 119.924 119.600 0.100 0.000 2.123 149 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 149 M C 1.577 177.915 176.300 0.063 0.000 1.069 149 M CA 2.077 57.433 55.300 0.092 0.000 1.133 149 M CB -0.484 32.173 32.600 0.094 0.000 1.356 149 M HN 0.459 nan 8.290 nan 0.000 0.415 150 E N -0.604 119.627 120.200 0.051 0.000 2.338 150 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 150 E C 1.820 178.439 176.600 0.031 0.000 1.007 150 E CA 0.708 57.129 56.400 0.036 0.000 0.849 150 E CB -0.177 29.541 29.700 0.029 0.000 0.774 150 E HN 0.535 nan 8.360 nan 0.000 0.506 151 R N -0.485 120.037 120.500 0.037 0.000 2.280 151 R HA 0.074 4.414 4.340 -0.000 0.000 0.195 151 R C 0.976 177.297 176.300 0.036 0.000 0.935 151 R CA 0.528 56.646 56.100 0.030 0.000 1.033 151 R CB 0.583 30.899 30.300 0.026 0.000 0.964 151 R HN 0.225 nan 8.270 nan 0.000 0.489 152 G N 1.113 109.942 108.800 0.048 0.000 2.132 152 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 152 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 152 G C 0.393 175.336 174.900 0.073 0.000 1.000 152 G CA 0.277 45.409 45.100 0.052 0.000 0.693 152 G HN 0.405 nan 8.290 nan 0.000 0.515 153 E N -1.013 119.244 120.200 0.095 0.000 2.216 153 E HA 0.257 4.607 4.350 -0.000 0.000 0.192 153 E C 0.989 177.718 176.600 0.216 0.000 0.973 153 E CA 0.386 56.870 56.400 0.139 0.000 0.851 153 E CB 0.168 29.950 29.700 0.136 0.000 0.804 153 E HN 0.590 nan 8.360 nan 0.000 0.477 154 L N 0.471 121.800 121.223 0.176 0.000 2.346 154 L HA 0.341 4.681 4.340 -0.000 0.000 0.276 154 L C -0.298 176.648 176.870 0.126 0.000 1.006 154 L CA -1.044 53.902 54.840 0.176 0.000 0.817 154 L CB 1.793 43.959 42.059 0.179 0.000 1.272 154 L HN 0.005 nan 8.230 nan 0.000 0.421 155 C N 2.489 121.860 119.300 0.119 0.000 2.592 155 C HA 0.016 4.476 4.460 -0.000 0.000 0.408 155 C C 1.584 176.545 174.990 -0.047 0.000 1.436 155 C CA -0.431 58.594 59.018 0.011 0.000 1.595 155 C CB -0.664 27.040 27.740 -0.060 0.000 2.487 155 C HN 0.958 nan 8.230 nan 0.000 0.610 156 E N 2.966 123.142 120.200 -0.039 0.000 2.501 156 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 156 E C 1.765 178.309 176.600 -0.092 0.000 1.072 156 E CA 1.102 57.480 56.400 -0.036 0.000 0.885 156 E CB -0.118 29.572 29.700 -0.017 0.000 0.813 156 E HN 0.877 nan 8.360 nan 0.000 0.556 157 K N 0.252 120.522 120.400 -0.217 0.000 2.217 157 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 157 K C 0.392 176.859 176.600 -0.222 0.000 1.051 157 K CA 0.709 56.846 56.287 -0.250 0.000 0.952 157 K CB -0.184 32.114 32.500 -0.337 0.000 0.736 157 K HN 0.190 nan 8.250 nan 0.000 0.453 158 H N 1.875 120.927 119.070 -0.029 0.000 2.652 158 H HA 0.056 4.612 4.556 -0.000 0.000 0.349 158 H C -0.545 174.758 175.328 -0.042 0.000 1.099 158 H CA -0.460 55.560 56.048 -0.046 0.000 1.417 158 H CB 0.698 30.418 29.762 -0.070 0.000 1.457 158 H HN 0.250 nan 8.280 nan 0.000 0.568 159 D N 2.450 122.901 120.400 0.086 0.000 2.312 159 D HA -0.012 4.628 4.640 -0.000 0.000 0.252 159 D C 1.076 177.372 176.300 -0.006 0.000 1.150 159 D CA -0.242 53.774 54.000 0.027 0.000 0.870 159 D CB 1.808 42.614 40.800 0.010 0.000 1.153 159 D HN 0.247 nan 8.370 nan 0.000 0.457 160 V N 4.667 124.581 119.914 -0.001 0.000 2.295 160 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 160 V C 1.606 177.662 176.094 -0.064 0.000 1.049 160 V CA 1.869 64.153 62.300 -0.027 0.000 1.024 160 V CB -0.231 31.620 31.823 0.046 0.000 0.648 160 V HN 0.624 nan 8.190 nan 0.000 0.447 161 D N -0.179 120.210 120.400 -0.019 0.000 2.149 161 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 161 D C 1.864 178.141 176.300 -0.039 0.000 0.990 161 D CA 1.923 55.916 54.000 -0.012 0.000 0.839 161 D CB -0.347 40.455 40.800 0.003 0.000 0.948 161 D HN 0.663 nan 8.370 nan 0.000 0.460 162 N N 0.121 118.788 118.700 -0.055 0.000 2.300 162 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 162 N C 1.985 177.423 175.510 -0.120 0.000 1.016 162 N CA 0.189 53.201 53.050 -0.062 0.000 0.876 162 N CB 0.013 38.472 38.487 -0.047 0.000 0.979 162 N HN 0.077 nan 8.380 nan 0.000 0.432 163 M N 1.144 120.612 119.600 -0.219 0.000 2.117 163 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 163 M C 2.171 178.186 176.300 -0.474 0.000 1.065 163 M CA 1.282 56.319 55.300 -0.438 0.000 1.114 163 M CB -0.026 32.163 32.600 -0.684 0.000 1.361 163 M HN 0.199 nan 8.290 nan 0.000 0.408 164 A N 0.062 122.678 122.820 -0.340 0.000 1.858 164 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 164 A C 2.201 179.887 177.584 0.171 0.000 1.190 164 A CA 2.483 54.524 52.037 0.007 0.000 0.617 164 A CB -1.241 17.829 19.000 0.117 0.000 0.827 164 A HN 0.691 nan 8.150 nan 0.000 0.443 165 S N -0.285 115.465 115.700 0.083 0.000 2.368 165 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 165 S C 1.902 176.584 174.600 0.137 0.000 1.030 165 S CA 1.457 59.722 58.200 0.109 0.000 0.999 165 S CB -0.751 62.468 63.200 0.031 0.000 0.844 165 S HN 0.501 nan 8.310 nan 0.000 0.459 166 L N 0.873 122.137 121.223 0.069 0.000 2.012 166 L HA 0.035 4.374 4.340 -0.000 0.000 0.210 166 L C 2.176 179.143 176.870 0.162 0.000 1.073 166 L CA 1.907 56.789 54.840 0.070 0.000 0.748 166 L CB -1.225 40.830 42.059 -0.006 0.000 0.891 166 L HN 0.347 nan 8.230 nan 0.000 0.431 167 F N -0.108 119.897 119.950 0.093 0.000 2.095 167 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 167 F C 2.725 178.714 175.800 0.316 0.000 1.104 167 F CA 2.281 60.414 58.000 0.222 0.000 1.232 167 F CB -0.923 38.270 39.000 0.323 0.000 0.987 167 F HN 0.429 nan 8.300 nan 0.000 0.475 168 H N -0.100 118.976 119.070 0.010 0.000 2.387 168 H HA -0.120 4.435 4.556 -0.000 0.000 0.299 168 H C 2.290 177.702 175.328 0.140 0.000 1.099 168 H CA 1.630 57.704 56.048 0.044 0.000 1.315 168 H CB -0.732 29.115 29.762 0.142 0.000 1.380 168 H HN 0.431 nan 8.280 nan 0.000 0.513 169 G N 1.129 109.980 108.800 0.086 0.000 2.446 169 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 169 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 169 G C 2.026 176.962 174.900 0.060 0.000 1.168 169 G CA 0.956 46.102 45.100 0.078 0.000 0.771 169 G HN 0.422 nan 8.290 nan 0.000 0.551 170 I N -0.510 120.104 120.570 0.074 0.000 2.179 170 I HA -0.117 4.052 4.170 -0.000 0.000 0.242 170 I C 2.420 178.620 176.117 0.139 0.000 1.088 170 I CA 0.774 62.179 61.300 0.175 0.000 1.357 170 I CB -0.331 37.827 38.000 0.264 0.000 1.051 170 I HN 0.083 nan 8.210 nan 0.000 0.409 171 F N 1.308 121.104 119.950 -0.258 0.000 2.027 171 F HA -0.367 4.160 4.527 -0.000 0.000 0.297 171 F C 2.615 178.346 175.800 -0.114 0.000 1.129 171 F CA 2.027 59.912 58.000 -0.191 0.000 1.195 171 F CB -1.098 37.743 39.000 -0.264 0.000 0.960 171 F HN 0.076 nan 8.300 nan 0.000 0.485 172 Y N 0.304 120.410 120.300 -0.323 0.000 2.114 172 Y HA -0.274 4.275 4.550 -0.000 0.000 0.282 172 Y C 2.862 178.511 175.900 -0.417 0.000 1.165 172 Y CA 1.801 59.479 58.100 -0.704 0.000 1.148 172 Y CB -1.310 36.872 38.460 -0.463 0.000 0.972 172 Y HN 0.169 nan 8.280 nan 0.000 0.504 173 S N -0.364 115.222 115.700 -0.190 0.000 2.399 173 S HA -0.163 4.306 4.470 -0.000 0.000 0.231 173 S C 2.090 176.569 174.600 -0.202 0.000 1.022 173 S CA 1.477 59.582 58.200 -0.159 0.000 0.983 173 S CB -0.537 62.760 63.200 0.162 0.000 0.803 173 S HN 0.496 nan 8.310 nan 0.000 0.480 174 I N 0.196 120.633 120.570 -0.221 0.000 2.252 174 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 174 I C 2.000 177.929 176.117 -0.313 0.000 1.102 174 I CA 1.084 62.185 61.300 -0.333 0.000 1.385 174 I CB -0.368 37.490 38.000 -0.237 0.000 1.064 174 I HN 0.322 nan 8.210 nan 0.000 0.414 175 F N 1.554 121.185 119.950 -0.532 0.000 2.120 175 F HA -0.255 4.271 4.527 -0.000 0.000 0.300 175 F C 2.146 177.674 175.800 -0.453 0.000 1.095 175 F CA 1.761 59.433 58.000 -0.546 0.000 1.249 175 F CB -0.300 38.106 39.000 -0.990 0.000 0.995 175 F HN -0.091 nan 8.300 nan 0.000 0.480 176 L N -0.328 120.597 121.223 -0.498 0.000 2.131 176 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 176 L C 2.399 179.033 176.870 -0.393 0.000 1.092 176 L CA 0.855 55.403 54.840 -0.487 0.000 0.759 176 L CB -0.824 40.936 42.059 -0.498 0.000 0.903 176 L HN 0.190 nan 8.230 nan 0.000 0.435 177 Q N -0.428 119.164 119.800 -0.346 0.000 2.245 177 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 177 Q C 2.318 178.143 176.000 -0.292 0.000 0.955 177 Q CA 0.789 56.428 55.803 -0.273 0.000 0.870 177 Q CB -0.470 28.119 28.738 -0.249 0.000 0.945 177 Q HN 0.320 nan 8.270 nan 0.000 0.461 178 V N 2.287 121.981 119.914 -0.367 0.000 3.099 178 V HA -0.209 3.911 4.120 -0.000 0.000 0.269 178 V C 1.601 177.496 176.094 -0.332 0.000 1.150 178 V CA 1.612 63.697 62.300 -0.358 0.000 1.165 178 V CB -0.313 31.243 31.823 -0.446 0.000 0.756 178 V HN 0.340 nan 8.190 nan 0.000 0.527 179 N N -0.509 117.996 118.700 -0.324 0.000 2.503 179 N HA 0.045 4.785 4.740 -0.000 0.000 0.210 179 N C 1.772 177.173 175.510 -0.182 0.000 1.077 179 N CA 0.241 53.138 53.050 -0.254 0.000 0.855 179 N CB 0.186 38.504 38.487 -0.282 0.000 1.323 179 N HN 0.261 nan 8.380 nan 0.000 0.452 180 R N 0.278 120.672 120.500 -0.177 0.000 2.148 180 R HA 0.119 4.459 4.340 -0.000 0.000 0.227 180 R C 1.367 177.597 176.300 -0.116 0.000 1.103 180 R CA 0.746 56.768 56.100 -0.130 0.000 0.983 180 R CB -0.311 29.916 30.300 -0.122 0.000 0.874 180 R HN 0.207 nan 8.270 nan 0.000 0.451 181 L N -2.548 118.592 121.223 -0.137 0.000 2.296 181 L HA 0.373 4.713 4.340 -0.000 0.000 0.193 181 L C 1.895 178.691 176.870 -0.124 0.000 1.123 181 L CA 1.811 56.578 54.840 -0.121 0.000 0.805 181 L CB -1.052 40.929 42.059 -0.131 0.000 1.004 181 L HN 0.358 nan 8.230 nan 0.000 0.478 182 G N -0.829 107.879 108.800 -0.153 0.000 2.347 182 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.247 182 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.247 182 G C 0.583 175.398 174.900 -0.141 0.000 1.037 182 G CA 0.473 45.485 45.100 -0.145 0.000 0.622 182 G HN 0.366 nan 8.290 nan 0.000 0.521 183 E N 1.265 121.388 120.200 -0.128 0.000 2.238 183 E HA 0.439 4.789 4.350 -0.000 0.000 0.264 183 E C 1.517 178.015 176.600 -0.171 0.000 1.136 183 E CA 0.557 56.885 56.400 -0.119 0.000 0.929 183 E CB 0.385 30.032 29.700 -0.087 0.000 1.010 183 E HN 0.509 nan 8.360 nan 0.000 0.440 184 Q N 3.150 122.823 119.800 -0.211 0.000 2.152 184 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 184 Q C 0.866 176.615 176.000 -0.418 0.000 0.985 184 Q CA 2.124 57.697 55.803 -0.384 0.000 0.863 184 Q CB 0.236 28.759 28.738 -0.359 0.000 0.904 184 Q HN 0.596 nan 8.270 nan 0.000 0.422 185 E N 0.206 120.312 120.200 -0.156 0.000 2.028 185 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 185 E C 1.854 178.460 176.600 0.011 0.000 0.988 185 E CA 1.301 57.705 56.400 0.007 0.000 0.799 185 E CB -0.452 29.268 29.700 0.033 0.000 0.755 185 E HN 0.491 nan 8.360 nan 0.000 0.447 186 A N 0.605 123.400 122.820 -0.042 0.000 1.908 186 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 186 A C 2.464 180.015 177.584 -0.054 0.000 1.181 186 A CA 1.691 53.705 52.037 -0.038 0.000 0.627 186 A CB -0.796 18.169 19.000 -0.058 0.000 0.818 186 A HN 0.156 nan 8.150 nan 0.000 0.445 187 V N -1.572 118.273 119.914 -0.115 0.000 2.427 187 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 187 V C 2.368 178.443 176.094 -0.031 0.000 1.051 187 V CA 1.619 63.836 62.300 -0.139 0.000 1.048 187 V CB -1.086 30.605 31.823 -0.221 0.000 0.666 187 V HN 0.595 nan 8.190 nan 0.000 0.456 188 Y N 0.961 121.230 120.300 -0.052 0.000 2.165 188 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 188 Y C 2.556 178.446 175.900 -0.016 0.000 1.155 188 Y CA 1.641 59.727 58.100 -0.022 0.000 1.164 188 Y CB -0.633 37.823 38.460 -0.006 0.000 0.978 188 Y HN 0.224 nan 8.280 nan 0.000 0.513 189 K N 0.257 120.753 120.400 0.160 0.000 2.148 189 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 189 K C 2.135 178.768 176.600 0.056 0.000 1.050 189 K CA 1.014 57.355 56.287 0.089 0.000 0.942 189 K CB -0.394 32.144 32.500 0.065 0.000 0.724 189 K HN 0.347 nan 8.250 nan 0.000 0.446 190 L N 0.079 121.301 121.223 -0.000 0.000 2.156 190 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 190 L C 2.157 178.950 176.870 -0.129 0.000 1.095 190 L CA 1.317 56.109 54.840 -0.079 0.000 0.770 190 L CB -0.223 41.708 42.059 -0.213 0.000 0.914 190 L HN 0.188 nan 8.230 nan 0.000 0.439 191 A N -0.772 122.010 122.820 -0.064 0.000 1.898 191 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 191 A C 2.036 179.711 177.584 0.151 0.000 1.181 191 A CA 1.739 53.787 52.037 0.019 0.000 0.620 191 A CB -0.624 18.441 19.000 0.108 0.000 0.819 191 A HN 0.478 nan 8.150 nan 0.000 0.442 192 D N -0.599 119.879 120.400 0.130 0.000 2.144 192 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 192 D C 2.307 178.703 176.300 0.160 0.000 0.978 192 D CA 1.464 55.545 54.000 0.134 0.000 0.833 192 D CB 0.021 40.873 40.800 0.087 0.000 0.961 192 D HN 0.441 nan 8.370 nan 0.000 0.470 193 S N -0.524 115.275 115.700 0.166 0.000 2.356 193 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 193 S C 2.059 176.828 174.600 0.282 0.000 1.032 193 S CA 0.852 59.168 58.200 0.194 0.000 1.005 193 S CB -0.381 62.933 63.200 0.190 0.000 0.867 193 S HN 0.153 nan 8.310 nan 0.000 0.449 194 Y N 1.813 122.168 120.300 0.092 0.000 2.097 194 Y HA 0.012 4.561 4.550 -0.000 0.000 0.282 194 Y C 2.294 178.279 175.900 0.141 0.000 1.152 194 Y CA 1.105 59.268 58.100 0.104 0.000 1.136 194 Y CB -0.890 37.638 38.460 0.113 0.000 0.975 194 Y HN 0.243 nan 8.280 nan 0.000 0.498 195 L N -0.136 121.299 121.223 0.354 0.000 2.265 195 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 195 L C 1.798 178.820 176.870 0.253 0.000 1.117 195 L CA 0.971 55.996 54.840 0.307 0.000 0.782 195 L CB -0.438 41.799 42.059 0.297 0.000 0.914 195 L HN 0.258 nan 8.230 nan 0.000 0.441 196 N N -0.336 118.487 118.700 0.205 0.000 2.446 196 N HA 0.021 4.760 4.740 -0.000 0.000 0.179 196 N C 1.494 177.089 175.510 0.143 0.000 1.054 196 N CA 0.790 53.942 53.050 0.170 0.000 0.905 196 N CB 0.192 38.756 38.487 0.128 0.000 0.973 196 N HN 0.396 nan 8.380 nan 0.000 0.448 197 M N 0.175 119.847 119.600 0.120 0.000 2.563 197 M HA 0.112 4.592 4.480 -0.000 0.000 0.231 197 M C -0.055 176.272 176.300 0.046 0.000 1.136 197 M CA 0.039 55.376 55.300 0.062 0.000 1.026 197 M CB 0.242 32.850 32.600 0.013 0.000 1.597 197 M HN -0.094 nan 8.290 nan 0.000 0.495 198 L N 0.855 122.131 121.223 0.088 0.000 2.360 198 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 198 L C -0.850 175.994 176.870 -0.043 0.000 1.066 198 L CA -0.006 54.852 54.840 0.029 0.000 0.929 198 L CB 0.510 42.632 42.059 0.105 0.000 1.306 198 L HN 0.128 nan 8.230 nan 0.000 0.434 199 C N 5.637 124.890 119.300 -0.078 0.000 2.138 199 C HA 0.308 4.768 4.460 -0.000 0.000 0.398 199 C C 1.718 176.577 174.990 -0.217 0.000 1.029 199 C CA -0.563 58.402 59.018 -0.087 0.000 1.426 199 C CB -1.479 26.280 27.740 0.032 0.000 1.652 199 C HN 0.842 nan 8.230 nan 0.000 0.486 200 I N -1.985 118.254 120.570 -0.553 0.000 4.181 200 I HA 0.286 4.456 4.170 -0.000 0.000 0.331 200 I C 0.310 176.284 176.117 -0.239 0.000 1.312 200 I CA -0.113 60.907 61.300 -0.466 0.000 1.146 200 I CB -0.286 37.357 38.000 -0.595 0.000 1.074 200 I HN 0.332 nan 8.210 nan 0.000 0.402 201 Y N 0.000 120.371 120.300 0.119 0.000 2.660 201 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 201 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 201 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 201 Y HN 0.000 nan 8.280 nan 0.000 0.758