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 2oq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQGPEIRRAA DNLEAAIKGK PLTDVWFAFP QLKTYQSQLI GQHVTHVETR DATA SEQUENCE GKALLTHFSN DLTLYSHNQL YGVWRVVDTG EEPQTTRVLR VKLQTADKTI DATA SEQUENCE LLYSASDIEM LRPEQLTTHP FLQRVGPDVL DPNLTPEVVK ERLLSPRFRN DATA SEQUENCE RQFAGLLLDQ AFLAGLGNYL RVEILWQVGL TGNHKAKDLN AAQLDALAHA DATA SEQUENCE LLEIPRFSYA TRGXXXXXXX XXXLFRFKVF HRDGEPCERC GSIIEKTTLS DATA SEQUENCE SRPFYWCPGC QH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.090 0.000 1.155 1 P CA 0.000 63.182 63.100 0.137 0.000 0.800 1 P CB 0.000 31.753 31.700 0.089 0.000 0.726 2 Q N -0.793 119.061 119.800 0.090 0.000 3.022 2 Q HA 0.623 4.963 4.340 0.000 0.000 0.313 2 Q C 1.309 177.301 176.000 -0.014 0.000 1.018 2 Q CA -0.541 55.270 55.803 0.013 0.000 0.799 2 Q CB 0.351 29.062 28.738 -0.044 0.000 1.498 2 Q HN 0.518 nan 8.270 nan 0.000 0.494 3 G N 0.824 109.593 108.800 -0.050 0.000 2.624 3 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 3 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 3 G C -1.215 173.642 174.900 -0.072 0.000 1.169 3 G CA 1.601 46.653 45.100 -0.080 0.000 0.771 3 G HN 0.420 nan 8.290 nan 0.000 0.598 4 P HA -0.081 nan 4.420 nan 0.000 0.213 4 P C 1.566 178.922 177.300 0.092 0.000 1.170 4 P CA 1.737 64.868 63.100 0.051 0.000 0.902 4 P CB -0.095 31.642 31.700 0.061 0.000 0.789 5 E N -1.274 118.961 120.200 0.058 0.000 2.268 5 E HA -0.109 4.241 4.350 0.000 0.000 0.195 5 E C 1.784 178.405 176.600 0.035 0.000 0.995 5 E CA 0.749 57.177 56.400 0.048 0.000 0.836 5 E CB -0.682 29.052 29.700 0.057 0.000 0.763 5 E HN 0.197 nan 8.360 nan 0.000 0.491 6 I N 0.076 120.645 120.570 -0.002 0.000 2.584 6 I HA -0.053 4.117 4.170 0.000 0.000 0.255 6 I C 2.124 178.202 176.117 -0.065 0.000 1.145 6 I CA 0.776 62.052 61.300 -0.039 0.000 1.462 6 I CB -0.530 37.415 38.000 -0.091 0.000 1.102 6 I HN 0.014 nan 8.210 nan 0.000 0.433 7 R N 1.363 121.825 120.500 -0.064 0.000 2.093 7 R HA 0.010 4.350 4.340 0.000 0.000 0.224 7 R C 2.320 178.663 176.300 0.072 0.000 1.101 7 R CA 1.166 57.214 56.100 -0.086 0.000 0.979 7 R CB -0.259 29.844 30.300 -0.329 0.000 0.877 7 R HN 0.151 nan 8.270 nan 0.000 0.441 8 R N -0.431 120.179 120.500 0.182 0.000 2.096 8 R HA -0.048 4.292 4.340 0.000 0.000 0.235 8 R C 2.108 178.428 176.300 0.032 0.000 1.127 8 R CA 1.523 57.710 56.100 0.144 0.000 0.968 8 R CB -0.328 30.017 30.300 0.075 0.000 0.861 8 R HN 0.281 nan 8.270 nan 0.000 0.440 9 A N 0.893 123.715 122.820 0.004 0.000 1.872 9 A HA -0.001 4.319 4.320 0.000 0.000 0.214 9 A C 2.341 179.836 177.584 -0.147 0.000 1.187 9 A CA 1.269 53.284 52.037 -0.036 0.000 0.614 9 A CB -0.627 18.383 19.000 0.017 0.000 0.826 9 A HN 0.366 nan 8.150 nan 0.000 0.442 10 A N 0.617 123.332 122.820 -0.175 0.000 1.873 10 A HA -0.283 4.037 4.320 0.000 0.000 0.218 10 A C 1.794 179.278 177.584 -0.166 0.000 1.193 10 A CA 2.064 53.957 52.037 -0.241 0.000 0.629 10 A CB -0.830 18.055 19.000 -0.192 0.000 0.826 10 A HN 0.517 nan 8.150 nan 0.000 0.447 11 D N -0.004 120.350 120.400 -0.078 0.000 2.104 11 D HA -0.154 4.486 4.640 0.000 0.000 0.194 11 D C 1.601 177.870 176.300 -0.052 0.000 0.994 11 D CA 1.407 55.383 54.000 -0.039 0.000 0.830 11 D CB -0.506 40.307 40.800 0.021 0.000 0.959 11 D HN 0.392 nan 8.370 nan 0.000 0.452 12 N N 0.724 119.392 118.700 -0.054 0.000 2.205 12 N HA -0.101 4.639 4.740 0.000 0.000 0.186 12 N C 2.144 177.613 175.510 -0.068 0.000 1.015 12 N CA 0.409 53.432 53.050 -0.045 0.000 0.862 12 N CB -0.349 38.123 38.487 -0.025 0.000 0.986 12 N HN 0.301 nan 8.380 nan 0.000 0.429 13 L N 1.095 122.236 121.223 -0.138 0.000 2.027 13 L HA -0.096 4.244 4.340 0.000 0.000 0.206 13 L C 2.107 178.904 176.870 -0.123 0.000 1.074 13 L CA 1.116 55.843 54.840 -0.189 0.000 0.745 13 L CB -0.388 41.433 42.059 -0.396 0.000 0.898 13 L HN 0.148 nan 8.230 nan 0.000 0.433 14 E N 0.343 120.479 120.200 -0.106 0.000 2.106 14 E HA -0.177 4.173 4.350 0.000 0.000 0.192 14 E C 2.270 178.854 176.600 -0.026 0.000 0.984 14 E CA 1.042 57.409 56.400 -0.055 0.000 0.806 14 E CB -0.125 29.552 29.700 -0.039 0.000 0.750 14 E HN 0.483 nan 8.360 nan 0.000 0.458 15 A N 1.102 123.905 122.820 -0.028 0.000 2.015 15 A HA -0.003 4.317 4.320 0.000 0.000 0.219 15 A C 2.220 179.799 177.584 -0.009 0.000 1.163 15 A CA 1.489 53.517 52.037 -0.015 0.000 0.646 15 A CB -0.204 18.786 19.000 -0.016 0.000 0.806 15 A HN 0.275 nan 8.150 nan 0.000 0.448 16 A N -0.319 122.494 122.820 -0.012 0.000 1.956 16 A HA 0.344 4.664 4.320 0.000 0.000 0.212 16 A C 1.810 179.401 177.584 0.012 0.000 1.188 16 A CA 1.180 53.218 52.037 0.001 0.000 0.675 16 A CB -0.215 18.788 19.000 0.005 0.000 0.845 16 A HN 1.002 nan 8.150 nan 0.000 0.455 17 I N -4.347 116.230 120.570 0.012 0.000 4.557 17 I HA 0.330 4.500 4.170 0.000 0.000 0.333 17 I C 0.443 176.595 176.117 0.059 0.000 1.332 17 I CA -0.338 60.985 61.300 0.038 0.000 1.240 17 I CB 0.047 38.081 38.000 0.055 0.000 1.312 17 I HN -0.009 nan 8.210 nan 0.000 0.457 18 K N 2.520 122.946 120.400 0.043 0.000 2.559 18 K HA 0.111 4.431 4.320 0.000 0.000 0.279 18 K C 1.340 177.993 176.600 0.089 0.000 0.967 18 K CA 1.569 57.902 56.287 0.076 0.000 1.000 18 K CB 0.171 32.701 32.500 0.050 0.000 0.890 18 K HN 0.494 nan 8.250 nan 0.000 0.501 19 G N 2.376 111.275 108.800 0.165 0.000 2.238 19 G HA2 -0.272 3.688 3.960 0.000 0.000 0.270 19 G HA3 -0.272 3.688 3.960 0.000 0.000 0.270 19 G C -0.275 174.565 174.900 -0.099 0.000 0.977 19 G CA 0.694 45.821 45.100 0.045 0.000 0.639 19 G HN 0.555 nan 8.290 nan 0.000 0.544 20 K N 1.586 122.006 120.400 0.035 0.000 2.227 20 K HA 0.377 4.697 4.320 0.000 0.000 0.280 20 K C -2.325 174.329 176.600 0.091 0.000 1.041 20 K CA -2.269 54.030 56.287 0.021 0.000 0.905 20 K CB 1.610 34.132 32.500 0.037 0.000 1.068 20 K HN 0.174 nan 8.250 nan 0.000 0.470 21 P HA -0.013 nan 4.420 nan 0.000 0.262 21 P C -0.410 176.949 177.300 0.097 0.000 1.199 21 P CA -0.470 62.693 63.100 0.105 0.000 0.763 21 P CB 0.367 32.098 31.700 0.052 0.000 0.790 22 L N 4.703 125.997 121.223 0.119 0.000 2.410 22 L HA 0.092 4.432 4.340 0.000 0.000 0.273 22 L C 1.910 178.812 176.870 0.053 0.000 1.144 22 L CA 0.943 55.833 54.840 0.083 0.000 0.863 22 L CB -0.436 41.669 42.059 0.076 0.000 1.140 22 L HN 0.432 nan 8.230 nan 0.000 0.463 23 T N -2.005 112.574 114.554 0.042 0.000 3.107 23 T HA 0.243 4.593 4.350 0.000 0.000 0.249 23 T C 0.244 174.959 174.700 0.025 0.000 1.096 23 T CA -0.092 62.026 62.100 0.030 0.000 1.012 23 T CB 0.025 68.907 68.868 0.024 0.000 0.977 23 T HN 0.515 nan 8.240 nan 0.000 0.527 24 D N -0.653 119.762 120.400 0.026 0.000 2.720 24 D HA 0.476 5.116 4.640 0.000 0.000 0.239 24 D C -1.839 174.471 176.300 0.016 0.000 1.218 24 D CA -0.468 53.546 54.000 0.024 0.000 0.748 24 D CB 1.806 42.617 40.800 0.019 0.000 1.387 24 D HN -0.008 nan 8.370 nan 0.000 0.438 25 V N 2.070 121.995 119.914 0.019 0.000 2.925 25 V HA 0.819 4.939 4.120 0.000 0.000 0.311 25 V C -1.237 174.845 176.094 -0.020 0.000 1.104 25 V CA -0.702 61.570 62.300 -0.047 0.000 0.954 25 V CB 2.171 33.993 31.823 -0.003 0.000 1.022 25 V HN 0.702 nan 8.190 nan 0.000 0.427 26 W N 4.512 125.499 121.300 -0.521 0.000 3.573 26 W HA 0.777 5.437 4.660 0.000 0.000 0.306 26 W C -2.369 173.673 176.519 -0.795 0.000 1.227 26 W CA -0.862 56.222 57.345 -0.435 0.000 1.212 26 W CB 1.749 31.059 29.460 -0.250 0.000 1.331 26 W HN 0.389 nan 8.180 nan 0.000 0.524 27 F N 3.518 122.797 119.950 -1.117 0.000 2.588 27 F HA 0.594 5.122 4.527 0.000 0.000 0.310 27 F C 0.968 175.832 175.800 -1.560 0.000 1.082 27 F CA -0.402 56.945 58.000 -1.088 0.000 0.929 27 F CB 1.669 40.384 39.000 -0.475 0.000 1.254 27 F HN 0.456 nan 8.300 nan 0.000 0.455 28 A N 1.538 123.725 122.820 -1.055 0.000 1.897 28 A HA 0.056 4.376 4.320 0.000 0.000 0.215 28 A C 0.560 178.081 177.584 -0.105 0.000 1.181 28 A CA 0.909 52.580 52.037 -0.610 0.000 0.620 28 A CB -0.475 18.313 19.000 -0.353 0.000 0.821 28 A HN 0.422 nan 8.150 nan 0.000 0.443 29 F N 0.429 120.289 119.950 -0.149 0.000 2.533 29 F HA 0.266 4.793 4.527 0.000 0.000 0.378 29 F C -1.491 174.255 175.800 -0.091 0.000 1.070 29 F CA -2.477 55.472 58.000 -0.085 0.000 1.172 29 F CB -0.138 38.828 39.000 -0.057 0.000 1.085 29 F HN 0.072 nan 8.300 nan 0.000 0.552 30 P HA -0.252 nan 4.420 nan 0.000 0.216 30 P C 1.371 178.675 177.300 0.007 0.000 1.157 30 P CA 1.832 64.955 63.100 0.039 0.000 0.880 30 P CB 0.193 31.908 31.700 0.026 0.000 0.791 31 Q N -1.089 118.719 119.800 0.013 0.000 2.248 31 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 31 Q C 1.957 177.920 176.000 -0.060 0.000 0.984 31 Q CA 1.235 57.022 55.803 -0.026 0.000 0.875 31 Q CB -1.023 27.710 28.738 -0.008 0.000 0.910 31 Q HN 0.310 nan 8.270 nan 0.000 0.433 32 L N -0.290 120.919 121.223 -0.024 0.000 2.529 32 L HA 0.013 4.353 4.340 0.000 0.000 0.223 32 L C 1.694 178.504 176.870 -0.099 0.000 1.113 32 L CA 0.125 54.895 54.840 -0.115 0.000 0.861 32 L CB -0.044 41.792 42.059 -0.373 0.000 1.012 32 L HN 0.071 nan 8.230 nan 0.000 0.461 33 K N -0.500 119.877 120.400 -0.037 0.000 2.113 33 K HA -0.229 4.091 4.320 0.000 0.000 0.208 33 K C 2.028 178.609 176.600 -0.032 0.000 1.047 33 K CA 1.809 58.105 56.287 0.015 0.000 0.928 33 K CB -0.731 31.769 32.500 0.000 0.000 0.716 33 K HN 0.170 nan 8.250 nan 0.000 0.446 34 T N 0.173 114.615 114.554 -0.187 0.000 2.897 34 T HA -0.148 4.202 4.350 0.000 0.000 0.271 34 T C 1.233 175.758 174.700 -0.293 0.000 1.084 34 T CA 1.077 63.006 62.100 -0.285 0.000 1.123 34 T CB -0.119 68.479 68.868 -0.449 0.000 0.865 34 T HN 0.185 nan 8.240 nan 0.000 0.496 35 Y N 1.144 121.428 120.300 -0.026 0.000 2.500 35 Y HA 0.278 4.829 4.550 0.000 0.000 0.270 35 Y C 2.387 178.317 175.900 0.049 0.000 1.134 35 Y CA -0.451 57.634 58.100 -0.026 0.000 1.293 35 Y CB -0.328 38.063 38.460 -0.114 0.000 1.063 35 Y HN 0.327 nan 8.280 nan 0.000 0.534 36 Q N 0.248 120.189 119.800 0.234 0.000 1.891 36 Q HA -0.229 4.111 4.340 0.000 0.000 0.214 36 Q C 2.525 178.588 176.000 0.104 0.000 0.995 36 Q CA 2.273 58.200 55.803 0.207 0.000 0.866 36 Q CB -0.637 28.213 28.738 0.186 0.000 0.931 36 Q HN 0.493 nan 8.270 nan 0.000 0.422 37 S N 0.479 116.224 115.700 0.075 0.000 2.400 37 S HA -0.341 4.129 4.470 0.000 0.000 0.234 37 S C 1.986 176.610 174.600 0.040 0.000 1.049 37 S CA 1.895 60.124 58.200 0.048 0.000 1.039 37 S CB -0.441 62.780 63.200 0.036 0.000 0.856 37 S HN 0.372 nan 8.310 nan 0.000 0.465 38 Q N 0.229 120.059 119.800 0.050 0.000 2.135 38 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 38 Q C 2.139 178.145 176.000 0.010 0.000 0.981 38 Q CA 1.644 57.476 55.803 0.049 0.000 0.856 38 Q CB -0.168 28.631 28.738 0.102 0.000 0.902 38 Q HN 0.673 nan 8.270 nan 0.000 0.425 39 L N 0.139 121.351 121.223 -0.019 0.000 2.416 39 L HA 0.138 4.479 4.340 0.000 0.000 0.216 39 L C 0.682 177.504 176.870 -0.080 0.000 1.098 39 L CA -0.281 54.476 54.840 -0.139 0.000 0.840 39 L CB 0.236 42.125 42.059 -0.285 0.000 0.981 39 L HN 0.164 nan 8.230 nan 0.000 0.462 40 I N 0.591 121.152 120.570 -0.016 0.000 2.752 40 I HA -0.030 4.140 4.170 0.000 0.000 0.289 40 I C 1.438 177.565 176.117 0.017 0.000 1.197 40 I CA 1.067 62.372 61.300 0.008 0.000 1.432 40 I CB 0.325 38.340 38.000 0.024 0.000 1.359 40 I HN 0.358 nan 8.210 nan 0.000 0.571 41 G N 3.813 112.634 108.800 0.035 0.000 2.175 41 G HA2 -0.178 3.782 3.960 0.000 0.000 0.244 41 G HA3 -0.178 3.782 3.960 0.000 0.000 0.244 41 G C 0.247 175.197 174.900 0.082 0.000 0.982 41 G CA -0.363 44.769 45.100 0.053 0.000 0.641 41 G HN 0.547 nan 8.290 nan 0.000 0.527 42 Q N 0.272 120.111 119.800 0.065 0.000 2.427 42 Q HA 0.643 4.984 4.340 0.000 0.000 0.232 42 Q C 0.192 176.297 176.000 0.175 0.000 1.018 42 Q CA -0.246 55.605 55.803 0.081 0.000 0.965 42 Q CB 1.526 30.248 28.738 -0.026 0.000 1.232 42 Q HN 0.871 nan 8.270 nan 0.000 0.510 43 H N -3.227 115.933 119.070 0.151 0.000 3.037 43 H HA 0.411 4.967 4.556 0.000 0.000 0.355 43 H C -1.062 174.441 175.328 0.292 0.000 1.263 43 H CA -0.820 55.342 56.048 0.190 0.000 1.129 43 H CB 0.352 30.183 29.762 0.116 0.000 1.861 43 H HN 0.236 nan 8.280 nan 0.000 0.546 44 V N 2.913 123.020 119.914 0.321 0.000 2.446 44 V HA -0.037 4.083 4.120 0.000 0.000 0.276 44 V C 1.771 177.971 176.094 0.178 0.000 1.030 44 V CA 0.954 63.348 62.300 0.156 0.000 1.033 44 V CB 0.712 32.572 31.823 0.061 0.000 0.993 44 V HN 1.013 nan 8.190 nan 0.000 0.477 45 T N 1.476 116.102 114.554 0.120 0.000 3.014 45 T HA 0.011 4.361 4.350 0.000 0.000 0.263 45 T C 0.515 175.372 174.700 0.263 0.000 1.078 45 T CA 1.019 63.240 62.100 0.202 0.000 1.135 45 T CB -0.071 68.890 68.868 0.154 0.000 0.895 45 T HN 0.918 nan 8.240 nan 0.000 0.480 46 H N -1.752 117.322 119.070 0.005 0.000 3.093 46 H HA 0.454 5.010 4.556 0.000 0.000 0.312 46 H C -2.349 172.979 175.328 -0.000 0.000 1.213 46 H CA -1.118 54.929 56.048 -0.002 0.000 1.366 46 H CB 0.678 30.433 29.762 -0.011 0.000 1.998 46 H HN 0.024 nan 8.280 nan 0.000 0.522 47 V N 2.810 122.662 119.914 -0.103 0.000 2.394 47 V HA 0.287 4.407 4.120 0.000 0.000 0.282 47 V C 0.483 176.468 176.094 -0.182 0.000 1.031 47 V CA -0.328 61.821 62.300 -0.252 0.000 0.881 47 V CB 1.360 33.021 31.823 -0.271 0.000 0.982 47 V HN 0.780 nan 8.190 nan 0.000 0.451 48 E N 2.856 122.917 120.200 -0.232 0.000 2.244 48 E HA 0.700 5.050 4.350 0.000 0.000 0.266 48 E C -0.762 175.746 176.600 -0.154 0.000 0.914 48 E CA -0.480 55.854 56.400 -0.109 0.000 0.794 48 E CB 2.274 31.991 29.700 0.029 0.000 1.210 48 E HN 0.801 nan 8.360 nan 0.000 0.414 49 T N 0.403 114.889 114.554 -0.112 0.000 2.930 49 T HA 0.632 4.982 4.350 0.000 0.000 0.290 49 T C 0.044 174.692 174.700 -0.086 0.000 1.052 49 T CA -0.936 61.087 62.100 -0.128 0.000 1.017 49 T CB 1.499 70.280 68.868 -0.145 0.000 1.137 49 T HN 0.527 nan 8.240 nan 0.000 0.511 50 R N 0.548 121.005 120.500 -0.071 0.000 2.499 50 R HA 0.485 4.825 4.340 0.000 0.000 0.252 50 R C 0.511 176.806 176.300 -0.008 0.000 1.309 50 R CA -0.041 56.036 56.100 -0.038 0.000 1.425 50 R CB 0.578 30.874 30.300 -0.006 0.000 1.392 50 R HN 1.295 nan 8.270 nan 0.000 0.766 51 G N 1.225 110.003 108.800 -0.037 0.000 2.456 51 G HA2 -0.249 3.711 3.960 0.000 0.000 0.204 51 G HA3 -0.249 3.711 3.960 0.000 0.000 0.204 51 G C -0.231 174.645 174.900 -0.041 0.000 1.193 51 G CA -0.620 44.479 45.100 -0.001 0.000 1.220 51 G HN 0.181 nan 8.290 nan 0.000 0.565 52 K N 1.242 121.627 120.400 -0.025 0.000 2.387 52 K HA 0.617 4.937 4.320 0.000 0.000 0.198 52 K C 0.751 177.080 176.600 -0.451 0.000 1.022 52 K CA 0.667 56.803 56.287 -0.251 0.000 1.128 52 K CB 0.882 33.194 32.500 -0.315 0.000 0.853 52 K HN 0.785 nan 8.250 nan 0.000 0.523 53 A N 1.396 124.099 122.820 -0.195 0.000 2.289 53 A HA 0.405 4.725 4.320 0.000 0.000 0.298 53 A C -0.917 176.468 177.584 -0.331 0.000 1.208 53 A CA -0.498 51.365 52.037 -0.290 0.000 0.845 53 A CB 0.252 19.296 19.000 0.073 0.000 1.125 53 A HN 0.274 nan 8.150 nan 0.000 0.517 54 L N 4.211 125.165 121.223 -0.449 0.000 2.280 54 L HA 0.470 4.810 4.340 0.000 0.000 0.287 54 L C -1.145 175.493 176.870 -0.387 0.000 1.023 54 L CA -0.360 54.279 54.840 -0.334 0.000 0.819 54 L CB 1.099 43.043 42.059 -0.192 0.000 1.212 54 L HN 0.519 nan 8.230 nan 0.000 0.420 55 L N 4.799 125.797 121.223 -0.374 0.000 2.283 55 L HA 0.341 4.681 4.340 0.000 0.000 0.281 55 L C 0.323 176.787 176.870 -0.677 0.000 1.033 55 L CA -0.131 54.416 54.840 -0.487 0.000 0.848 55 L CB 0.753 42.535 42.059 -0.463 0.000 1.226 55 L HN 0.597 nan 8.230 nan 0.000 0.429 56 T N 2.901 117.084 114.554 -0.619 0.000 2.832 56 T HA 0.312 4.662 4.350 0.000 0.000 0.313 56 T C 0.201 174.297 174.700 -1.008 0.000 1.035 56 T CA -0.392 61.291 62.100 -0.695 0.000 0.950 56 T CB -0.128 68.440 68.868 -0.501 0.000 0.984 56 T HN 0.393 nan 8.240 nan 0.000 0.486 57 H N 3.931 122.564 119.070 -0.728 0.000 2.615 57 H HA 0.349 4.905 4.556 0.000 0.000 0.363 57 H C -0.368 174.532 175.328 -0.713 0.000 1.148 57 H CA 0.099 55.764 56.048 -0.638 0.000 1.401 57 H CB 0.493 29.974 29.762 -0.467 0.000 1.461 57 H HN 0.489 nan 8.280 nan 0.000 0.588 58 F N -0.861 119.119 119.950 0.049 0.000 2.618 58 F HA 0.100 4.627 4.527 0.000 0.000 0.332 58 F C 1.688 177.443 175.800 -0.074 0.000 1.061 58 F CA -0.899 57.082 58.000 -0.032 0.000 0.974 58 F CB 1.129 40.111 39.000 -0.030 0.000 1.310 58 F HN 0.463 nan 8.300 nan 0.000 0.491 59 S N -0.239 115.460 115.700 -0.002 0.000 2.442 59 S HA -0.176 4.294 4.470 0.000 0.000 0.236 59 S C 0.934 175.536 174.600 0.002 0.000 1.007 59 S CA 1.161 59.278 58.200 -0.138 0.000 0.965 59 S CB -0.698 62.234 63.200 -0.446 0.000 0.773 59 S HN 0.709 nan 8.310 nan 0.000 0.504 60 N N 1.042 119.780 118.700 0.063 0.000 2.327 60 N HA 0.047 4.787 4.740 0.000 0.000 0.231 60 N C -0.520 175.042 175.510 0.085 0.000 1.130 60 N CA 0.383 53.471 53.050 0.065 0.000 0.845 60 N CB -0.542 37.977 38.487 0.054 0.000 1.073 60 N HN 0.167 nan 8.380 nan 0.000 0.496 61 D N -0.478 119.980 120.400 0.095 0.000 2.978 61 D HA -0.168 4.472 4.640 0.000 0.000 0.205 61 D C -0.273 176.097 176.300 0.116 0.000 1.093 61 D CA 0.597 54.653 54.000 0.093 0.000 1.006 61 D CB -1.026 39.812 40.800 0.063 0.000 1.116 61 D HN 0.418 nan 8.370 nan 0.000 0.419 62 L N 0.300 121.620 121.223 0.161 0.000 2.439 62 L HA 0.366 4.706 4.340 0.000 0.000 0.261 62 L C 0.728 177.703 176.870 0.175 0.000 1.153 62 L CA 0.331 55.265 54.840 0.157 0.000 0.808 62 L CB 1.384 43.542 42.059 0.165 0.000 1.126 62 L HN -0.169 nan 8.230 nan 0.000 0.460 63 T N 2.624 117.207 114.554 0.049 0.000 2.928 63 T HA 0.349 4.699 4.350 0.000 0.000 0.296 63 T C -0.812 173.812 174.700 -0.127 0.000 1.000 63 T CA -0.462 61.545 62.100 -0.156 0.000 0.989 63 T CB 1.818 70.581 68.868 -0.176 0.000 1.005 63 T HN 0.216 nan 8.240 nan 0.000 0.442 64 L N 4.593 125.694 121.223 -0.202 0.000 2.281 64 L HA 0.575 4.915 4.340 0.000 0.000 0.285 64 L C -0.962 175.876 176.870 -0.053 0.000 1.074 64 L CA -0.490 54.345 54.840 -0.008 0.000 0.817 64 L CB 0.048 42.210 42.059 0.171 0.000 1.168 64 L HN 0.685 nan 8.230 nan 0.000 0.434 65 Y N 5.009 125.249 120.300 -0.101 0.000 2.387 65 Y HA 0.765 5.315 4.550 0.000 0.000 0.330 65 Y C -0.532 175.364 175.900 -0.007 0.000 1.133 65 Y CA -0.461 57.569 58.100 -0.118 0.000 1.152 65 Y CB 1.551 39.886 38.460 -0.209 0.000 1.215 65 Y HN 0.755 nan 8.280 nan 0.000 0.466 66 S N 4.816 120.208 115.700 -0.513 0.000 2.548 66 S HA 0.275 4.746 4.470 0.000 0.000 0.278 66 S C -2.105 172.276 174.600 -0.365 0.000 1.150 66 S CA -0.940 57.150 58.200 -0.183 0.000 0.907 66 S CB 1.245 64.496 63.200 0.086 0.000 1.108 66 S HN 0.947 nan 8.310 nan 0.000 0.459 67 H N 1.685 120.642 119.070 -0.187 0.000 2.505 67 H HA 0.481 5.037 4.556 0.000 0.000 0.338 67 H C 0.057 175.311 175.328 -0.123 0.000 1.057 67 H CA -0.543 55.384 56.048 -0.202 0.000 1.202 67 H CB 1.480 31.112 29.762 -0.217 0.000 1.466 67 H HN 0.889 nan 8.280 nan 0.000 0.499 68 N N 3.389 122.008 118.700 -0.135 0.000 2.467 68 N HA -0.080 4.661 4.740 0.000 0.000 0.184 68 N C 0.528 175.972 175.510 -0.109 0.000 1.106 68 N CA 0.119 53.127 53.050 -0.071 0.000 0.892 68 N CB 0.517 38.959 38.487 -0.075 0.000 0.969 68 N HN 0.675 nan 8.380 nan 0.000 0.454 69 Q N -0.527 119.437 119.800 0.274 0.000 2.341 69 Q HA -0.295 4.045 4.340 0.000 0.000 0.431 69 Q C 0.620 176.525 176.000 -0.158 0.000 0.591 69 Q CA 1.901 57.693 55.803 -0.018 0.000 0.966 69 Q CB -0.872 27.635 28.738 -0.385 0.000 2.454 69 Q HN 0.282 nan 8.270 nan 0.000 0.956 70 L N -0.999 119.965 121.223 -0.432 0.000 2.966 70 L HA 0.193 4.533 4.340 0.000 0.000 0.262 70 L C 0.969 177.791 176.870 -0.079 0.000 1.165 70 L CA 0.001 54.749 54.840 -0.153 0.000 0.978 70 L CB 0.546 42.614 42.059 0.015 0.000 1.337 70 L HN 0.531 nan 8.230 nan 0.000 0.563 71 Y N -2.378 117.976 120.300 0.089 0.000 2.441 71 Y HA 0.523 5.073 4.550 0.000 0.000 0.266 71 Y C 1.175 177.106 175.900 0.052 0.000 1.093 71 Y CA -0.784 57.358 58.100 0.069 0.000 1.246 71 Y CB -0.822 37.677 38.460 0.064 0.000 1.262 71 Y HN -0.131 nan 8.280 nan 0.000 0.518 72 G N 1.983 110.835 108.800 0.086 0.000 2.406 72 G HA2 0.422 4.382 3.960 0.000 0.000 0.251 72 G HA3 0.422 4.382 3.960 0.000 0.000 0.251 72 G C -1.094 173.815 174.900 0.014 0.000 1.271 72 G CA 0.065 45.208 45.100 0.071 0.000 0.859 72 G HN 0.278 nan 8.290 nan 0.000 0.540 73 V N 3.256 123.164 119.914 -0.009 0.000 3.012 73 V HA 0.716 4.836 4.120 0.000 0.000 0.307 73 V C -1.646 174.441 176.094 -0.011 0.000 1.166 73 V CA -1.314 61.008 62.300 0.035 0.000 0.974 73 V CB 1.929 33.798 31.823 0.077 0.000 1.040 73 V HN 0.776 nan 8.190 nan 0.000 0.428 74 W N 5.017 126.364 121.300 0.078 0.000 2.417 74 W HA 0.805 5.465 4.660 0.000 0.000 0.317 74 W C 0.236 176.810 176.519 0.092 0.000 1.121 74 W CA -0.186 57.207 57.345 0.081 0.000 1.208 74 W CB 1.577 31.054 29.460 0.028 0.000 1.253 74 W HN 0.440 nan 8.180 nan 0.000 0.533 75 R N 1.018 121.745 120.500 0.379 0.000 2.828 75 R HA 0.793 5.133 4.340 0.000 0.000 0.264 75 R C -1.461 174.988 176.300 0.248 0.000 1.022 75 R CA -1.221 55.039 56.100 0.267 0.000 1.021 75 R CB 1.673 32.135 30.300 0.270 0.000 1.163 75 R HN 0.268 nan 8.270 nan 0.000 0.494 76 V N 2.669 122.679 119.914 0.159 0.000 2.532 76 V HA 0.466 4.586 4.120 0.000 0.000 0.294 76 V C -0.708 175.437 176.094 0.086 0.000 1.036 76 V CA -0.659 61.712 62.300 0.117 0.000 0.876 76 V CB 1.590 33.460 31.823 0.078 0.000 1.012 76 V HN 0.613 nan 8.190 nan 0.000 0.432 77 V N 0.773 120.735 119.914 0.081 0.000 3.155 77 V HA 0.746 4.867 4.120 0.000 0.000 0.313 77 V C -0.572 175.548 176.094 0.042 0.000 1.162 77 V CA -0.928 61.406 62.300 0.057 0.000 1.048 77 V CB 2.373 34.233 31.823 0.062 0.000 1.092 77 V HN 0.619 nan 8.190 nan 0.000 0.447 78 D N 1.194 121.612 120.400 0.029 0.000 2.255 78 D HA 0.279 4.919 4.640 0.000 0.000 0.249 78 D C 0.065 176.376 176.300 0.018 0.000 1.078 78 D CA 0.094 54.106 54.000 0.021 0.000 0.896 78 D CB 1.540 42.348 40.800 0.013 0.000 1.194 78 D HN 0.761 nan 8.370 nan 0.000 0.429 79 T N 1.017 115.580 114.554 0.016 0.000 2.866 79 T HA 0.290 4.640 4.350 0.000 0.000 0.293 79 T C 1.375 176.076 174.700 0.001 0.000 1.005 79 T CA 1.006 63.112 62.100 0.010 0.000 1.162 79 T CB 0.473 69.347 68.868 0.010 0.000 0.968 79 T HN 0.681 nan 8.240 nan 0.000 0.530 80 G N 3.044 111.840 108.800 -0.006 0.000 2.213 80 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 80 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 80 G C -0.047 174.845 174.900 -0.012 0.000 0.991 80 G CA 0.034 45.125 45.100 -0.015 0.000 0.629 80 G HN 0.679 nan 8.290 nan 0.000 0.517 81 E N 0.568 120.768 120.200 -0.001 0.000 2.231 81 E HA 0.644 4.994 4.350 0.000 0.000 0.277 81 E C -0.149 176.459 176.600 0.013 0.000 0.999 81 E CA -0.433 55.970 56.400 0.004 0.000 0.827 81 E CB 0.964 30.670 29.700 0.010 0.000 1.101 81 E HN 0.318 nan 8.360 nan 0.000 0.393 82 E N 4.204 124.412 120.200 0.014 0.000 3.074 82 E HA 0.279 4.629 4.350 0.000 0.000 0.287 82 E C -2.391 174.228 176.600 0.031 0.000 1.194 82 E CA -1.750 54.671 56.400 0.035 0.000 0.836 82 E CB 0.501 30.214 29.700 0.022 0.000 1.468 82 E HN 0.349 nan 8.360 nan 0.000 0.383 83 P HA -0.080 nan 4.420 nan 0.000 0.266 83 P C -0.530 176.761 177.300 -0.015 0.000 1.186 83 P CA 0.105 63.205 63.100 0.000 0.000 0.767 83 P CB 0.543 32.240 31.700 -0.004 0.000 0.820 84 Q N 0.879 120.661 119.800 -0.030 0.000 2.212 84 Q HA 0.648 4.988 4.340 0.000 0.000 0.238 84 Q C 0.134 176.081 176.000 -0.088 0.000 0.955 84 Q CA 0.152 55.928 55.803 -0.045 0.000 0.906 84 Q CB 1.726 30.448 28.738 -0.028 0.000 1.215 84 Q HN 0.554 nan 8.270 nan 0.000 0.478 85 T N -2.371 112.124 114.554 -0.099 0.000 2.726 85 T HA 0.406 4.756 4.350 0.000 0.000 0.314 85 T C 0.031 174.678 174.700 -0.088 0.000 1.836 85 T CA 0.270 62.294 62.100 -0.126 0.000 0.999 85 T CB 0.208 68.931 68.868 -0.242 0.000 1.800 85 T HN 0.610 nan 8.240 nan 0.000 0.507 86 T N 1.147 115.661 114.554 -0.068 0.000 3.100 86 T HA 0.311 4.661 4.350 0.000 0.000 0.253 86 T C 0.912 175.608 174.700 -0.007 0.000 1.118 86 T CA 0.337 62.422 62.100 -0.025 0.000 1.058 86 T CB -0.258 68.601 68.868 -0.016 0.000 0.953 86 T HN 0.565 nan 8.240 nan 0.000 0.515 87 R N 0.909 121.374 120.500 -0.057 0.000 2.640 87 R HA 0.288 4.629 4.340 0.000 0.000 0.270 87 R C -0.127 176.305 176.300 0.220 0.000 1.024 87 R CA -0.208 55.900 56.100 0.013 0.000 1.085 87 R CB 0.787 30.981 30.300 -0.176 0.000 0.963 87 R HN 0.174 nan 8.270 nan 0.000 0.426 88 V N 6.301 126.355 119.914 0.233 0.000 2.353 88 V HA 0.101 4.221 4.120 0.000 0.000 0.264 88 V C -0.293 175.935 176.094 0.222 0.000 1.049 88 V CA -0.633 61.799 62.300 0.220 0.000 0.896 88 V CB 0.692 32.590 31.823 0.125 0.000 1.025 88 V HN 0.484 nan 8.190 nan 0.000 0.475 89 L N 7.372 128.683 121.223 0.147 0.000 2.499 89 L HA 0.309 4.649 4.340 0.000 0.000 0.273 89 L C 1.031 177.854 176.870 -0.078 0.000 1.195 89 L CA 0.873 55.539 54.840 -0.290 0.000 0.882 89 L CB 0.735 42.624 42.059 -0.283 0.000 1.133 89 L HN 0.725 nan 8.230 nan 0.000 0.483 90 R N 2.670 123.013 120.500 -0.262 0.000 2.342 90 R HA 0.440 4.780 4.340 0.000 0.000 0.204 90 R C -0.990 175.093 176.300 -0.362 0.000 0.882 90 R CA 0.237 56.129 56.100 -0.346 0.000 1.041 90 R CB 0.644 30.707 30.300 -0.395 0.000 1.188 90 R HN 0.477 nan 8.270 nan 0.000 0.598 91 V N 0.471 120.209 119.914 -0.293 0.000 2.891 91 V HA 0.431 4.551 4.120 0.000 0.000 0.304 91 V C -1.114 174.889 176.094 -0.153 0.000 1.171 91 V CA -1.210 60.925 62.300 -0.276 0.000 0.943 91 V CB 2.648 34.400 31.823 -0.118 0.000 1.037 91 V HN -0.157 nan 8.190 nan 0.000 0.427 92 K N 4.070 124.383 120.400 -0.146 0.000 2.463 92 K HA 0.660 4.980 4.320 0.000 0.000 0.255 92 K C -1.884 174.673 176.600 -0.072 0.000 0.942 92 K CA -0.484 55.792 56.287 -0.019 0.000 0.814 92 K CB 1.810 34.363 32.500 0.088 0.000 1.122 92 K HN 0.698 nan 8.250 nan 0.000 0.425 93 L N 4.189 125.434 121.223 0.037 0.000 2.388 93 L HA 0.362 4.702 4.340 0.000 0.000 0.267 93 L C -0.318 176.595 176.870 0.073 0.000 0.995 93 L CA -0.411 54.471 54.840 0.069 0.000 0.864 93 L CB 1.836 43.996 42.059 0.167 0.000 1.216 93 L HN 0.533 nan 8.230 nan 0.000 0.430 94 Q N 2.322 122.150 119.800 0.047 0.000 2.342 94 Q HA 0.670 5.010 4.340 0.000 0.000 0.267 94 Q C -0.743 175.284 176.000 0.044 0.000 1.038 94 Q CA -0.457 55.371 55.803 0.042 0.000 0.832 94 Q CB 2.705 31.455 28.738 0.020 0.000 1.323 94 Q HN 0.618 nan 8.270 nan 0.000 0.448 95 T N -0.968 113.610 114.554 0.041 0.000 2.773 95 T HA 0.644 4.994 4.350 0.000 0.000 0.278 95 T C 0.986 175.702 174.700 0.026 0.000 1.011 95 T CA 0.017 62.140 62.100 0.039 0.000 1.014 95 T CB 0.849 69.745 68.868 0.046 0.000 1.293 95 T HN 0.632 nan 8.240 nan 0.000 0.554 96 A N 1.176 124.008 122.820 0.021 0.000 1.869 96 A HA -0.162 4.159 4.320 0.000 0.000 0.218 96 A C 1.973 179.564 177.584 0.012 0.000 1.203 96 A CA 2.761 54.806 52.037 0.014 0.000 0.638 96 A CB -1.307 17.699 19.000 0.010 0.000 0.831 96 A HN 1.005 nan 8.150 nan 0.000 0.450 97 D N -1.647 118.761 120.400 0.013 0.000 2.566 97 D HA 0.047 4.687 4.640 0.000 0.000 0.253 97 D C 0.320 176.630 176.300 0.017 0.000 0.992 97 D CA 0.449 54.457 54.000 0.012 0.000 0.940 97 D CB -0.340 40.466 40.800 0.009 0.000 1.095 97 D HN 0.162 nan 8.370 nan 0.000 0.480 98 K N 0.393 120.806 120.400 0.021 0.000 2.118 98 K HA 0.591 4.911 4.320 0.000 0.000 0.267 98 K C -0.256 176.366 176.600 0.037 0.000 0.991 98 K CA -0.278 56.026 56.287 0.028 0.000 0.916 98 K CB 1.720 34.236 32.500 0.025 0.000 1.041 98 K HN 0.101 nan 8.250 nan 0.000 0.455 99 T N 1.434 116.016 114.554 0.047 0.000 2.900 99 T HA 0.595 4.946 4.350 0.000 0.000 0.303 99 T C -0.322 174.433 174.700 0.092 0.000 1.142 99 T CA -0.801 61.336 62.100 0.062 0.000 1.007 99 T CB 1.301 70.197 68.868 0.047 0.000 1.156 99 T HN 0.596 nan 8.240 nan 0.000 0.490 100 I N 0.052 120.700 120.570 0.130 0.000 2.646 100 I HA 0.818 4.988 4.170 0.000 0.000 0.299 100 I C -1.599 174.680 176.117 0.271 0.000 1.036 100 I CA -1.280 60.154 61.300 0.224 0.000 1.074 100 I CB 1.709 39.836 38.000 0.211 0.000 1.258 100 I HN 0.434 nan 8.210 nan 0.000 0.430 101 L N 5.579 126.981 121.223 0.298 0.000 2.410 101 L HA 0.551 4.891 4.340 0.000 0.000 0.270 101 L C -1.154 175.625 176.870 -0.151 0.000 0.983 101 L CA -0.760 54.110 54.840 0.050 0.000 0.822 101 L CB 2.275 44.342 42.059 0.012 0.000 1.285 101 L HN 0.520 nan 8.230 nan 0.000 0.409 102 L N 3.250 124.099 121.223 -0.623 0.000 2.305 102 L HA 0.572 4.912 4.340 0.000 0.000 0.284 102 L C -1.257 175.241 176.870 -0.620 0.000 1.013 102 L CA -0.021 54.214 54.840 -1.009 0.000 0.819 102 L CB 0.921 42.006 42.059 -1.623 0.000 1.227 102 L HN 0.292 nan 8.230 nan 0.000 0.417 103 Y N 3.318 123.428 120.300 -0.317 0.000 2.549 103 Y HA 0.569 5.120 4.550 0.000 0.000 0.339 103 Y C 1.556 177.410 175.900 -0.077 0.000 1.053 103 Y CA 0.310 58.326 58.100 -0.140 0.000 1.105 103 Y CB 2.070 40.490 38.460 -0.068 0.000 1.258 103 Y HN 0.814 nan 8.280 nan 0.000 0.478 104 S N -0.490 115.320 115.700 0.184 0.000 1.694 104 S HA -0.355 4.115 4.470 0.000 0.000 0.236 104 S C 0.741 175.504 174.600 0.271 0.000 0.821 104 S CA 0.900 59.218 58.200 0.198 0.000 1.530 104 S CB -1.835 61.543 63.200 0.298 0.000 1.703 104 S HN 1.367 nan 8.310 nan 0.000 0.517 105 A N 1.377 124.360 122.820 0.270 0.000 2.617 105 A HA 0.189 4.509 4.320 0.000 0.000 0.232 105 A C 1.267 179.033 177.584 0.304 0.000 1.027 105 A CA 1.372 53.561 52.037 0.254 0.000 0.806 105 A CB -0.075 18.934 19.000 0.016 0.000 0.908 105 A HN 1.635 nan 8.150 nan 0.000 0.484 106 S N -0.145 115.803 115.700 0.413 0.000 2.554 106 S HA 0.138 4.608 4.470 0.000 0.000 0.227 106 S C 0.305 175.151 174.600 0.410 0.000 1.050 106 S CA 0.561 59.024 58.200 0.439 0.000 0.927 106 S CB 0.144 63.572 63.200 0.379 0.000 0.859 106 S HN 0.702 nan 8.310 nan 0.000 0.494 107 D N 2.091 122.677 120.400 0.309 0.000 2.494 107 D HA 0.418 5.058 4.640 0.000 0.000 0.217 107 D C -1.003 175.521 176.300 0.373 0.000 1.153 107 D CA -0.189 54.000 54.000 0.315 0.000 0.954 107 D CB -0.116 40.851 40.800 0.277 0.000 1.034 107 D HN 0.445 nan 8.370 nan 0.000 0.518 108 I N 2.242 123.053 120.570 0.401 0.000 2.439 108 I HA 0.338 4.508 4.170 0.000 0.000 0.283 108 I C 0.074 176.379 176.117 0.314 0.000 1.023 108 I CA -0.690 60.806 61.300 0.326 0.000 1.100 108 I CB 1.873 39.957 38.000 0.140 0.000 1.238 108 I HN 0.049 nan 8.210 nan 0.000 0.445 109 E N 4.969 125.347 120.200 0.297 0.000 2.336 109 E HA 0.623 4.973 4.350 0.000 0.000 0.267 109 E C -1.421 175.232 176.600 0.088 0.000 0.906 109 E CA -1.098 55.405 56.400 0.172 0.000 0.781 109 E CB 2.678 32.469 29.700 0.152 0.000 1.261 109 E HN 0.448 nan 8.360 nan 0.000 0.436 110 M N 3.774 123.360 119.600 -0.023 0.000 2.205 110 M HA 0.435 4.915 4.480 0.000 0.000 0.344 110 M C -1.949 174.279 176.300 -0.120 0.000 1.085 110 M CA -0.242 54.945 55.300 -0.188 0.000 1.001 110 M CB 0.827 33.030 32.600 -0.662 0.000 1.626 110 M HN 0.407 nan 8.290 nan 0.000 0.442 111 L N 4.806 125.983 121.223 -0.076 0.000 2.342 111 L HA 0.672 5.012 4.340 0.000 0.000 0.271 111 L C -0.153 176.706 176.870 -0.019 0.000 1.008 111 L CA -0.964 53.867 54.840 -0.016 0.000 0.818 111 L CB 2.088 44.165 42.059 0.031 0.000 1.296 111 L HN 0.718 nan 8.230 nan 0.000 0.427 112 R N 1.421 121.929 120.500 0.012 0.000 2.797 112 R HA 0.511 4.851 4.340 0.000 0.000 0.251 112 R C -2.523 173.805 176.300 0.047 0.000 1.107 112 R CA -1.893 54.226 56.100 0.030 0.000 1.084 112 R CB 0.471 30.794 30.300 0.039 0.000 1.205 112 R HN 0.289 nan 8.270 nan 0.000 0.515 113 P HA 0.068 nan 4.420 nan 0.000 0.271 113 P C -0.229 177.096 177.300 0.043 0.000 1.226 113 P CA 0.518 63.648 63.100 0.051 0.000 0.765 113 P CB 0.803 32.530 31.700 0.044 0.000 0.835 114 E N 1.620 121.847 120.200 0.045 0.000 3.008 114 E HA -0.127 4.223 4.350 0.000 0.000 0.148 114 E C 1.094 177.723 176.600 0.048 0.000 0.614 114 E CA 0.311 56.735 56.400 0.039 0.000 2.773 114 E CB -1.066 28.654 29.700 0.033 0.000 2.423 114 E HN 0.480 nan 8.360 nan 0.000 0.753 115 Q N 1.074 120.907 119.800 0.055 0.000 2.436 115 Q HA 0.128 4.468 4.340 0.000 0.000 0.209 115 Q C 2.083 178.141 176.000 0.097 0.000 0.965 115 Q CA 0.602 56.450 55.803 0.074 0.000 0.910 115 Q CB 0.112 28.897 28.738 0.078 0.000 0.980 115 Q HN 0.311 nan 8.270 nan 0.000 0.491 116 L N 0.339 121.611 121.223 0.082 0.000 2.622 116 L HA -0.055 4.285 4.340 0.000 0.000 0.233 116 L C 1.581 178.500 176.870 0.082 0.000 1.156 116 L CA 1.157 56.050 54.840 0.089 0.000 0.866 116 L CB -0.156 41.960 42.059 0.095 0.000 0.980 116 L HN 0.320 nan 8.230 nan 0.000 0.448 117 T N -8.567 106.030 114.554 0.072 0.000 3.192 117 T HA 0.086 4.436 4.350 0.000 0.000 0.295 117 T C 1.069 175.803 174.700 0.058 0.000 0.947 117 T CA -0.019 62.116 62.100 0.058 0.000 0.916 117 T CB 0.590 69.482 68.868 0.040 0.000 1.169 117 T HN -0.114 nan 8.240 nan 0.000 0.540 118 T N 0.539 115.137 114.554 0.073 0.000 2.964 118 T HA 0.230 4.581 4.350 0.000 0.000 0.249 118 T C 0.393 175.133 174.700 0.067 0.000 1.000 118 T CA -0.271 61.862 62.100 0.056 0.000 0.992 118 T CB -0.184 68.706 68.868 0.037 0.000 1.087 118 T HN 0.539 nan 8.240 nan 0.000 0.489 119 H N 2.498 121.562 119.070 -0.009 0.000 3.092 119 H HA -0.019 4.537 4.556 0.000 0.000 0.332 119 H C -1.845 173.484 175.328 0.002 0.000 1.029 119 H CA -0.692 55.330 56.048 -0.043 0.000 1.376 119 H CB 1.287 30.997 29.762 -0.088 0.000 1.329 119 H HN 0.007 nan 8.280 nan 0.000 0.598 120 P HA -0.213 nan 4.420 nan 0.000 0.216 120 P C 1.344 178.767 177.300 0.204 0.000 1.157 120 P CA 1.430 64.533 63.100 0.004 0.000 0.880 120 P CB -0.091 31.550 31.700 -0.099 0.000 0.791 121 F N -0.574 119.517 119.950 0.235 0.000 2.149 121 F HA -0.026 4.501 4.527 0.000 0.000 0.294 121 F C 2.091 178.030 175.800 0.231 0.000 1.095 121 F CA 1.098 59.254 58.000 0.261 0.000 1.276 121 F CB -0.910 38.322 39.000 0.387 0.000 1.023 121 F HN -0.285 nan 8.300 nan 0.000 0.480 122 L N -0.105 121.338 121.223 0.365 0.000 2.081 122 L HA -0.287 4.053 4.340 0.000 0.000 0.212 122 L C 2.503 179.399 176.870 0.044 0.000 1.080 122 L CA 1.805 56.743 54.840 0.165 0.000 0.754 122 L CB -0.871 41.304 42.059 0.194 0.000 0.893 122 L HN 0.260 nan 8.230 nan 0.000 0.433 123 Q N -0.081 119.759 119.800 0.067 0.000 2.084 123 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 123 Q C 2.310 178.299 176.000 -0.019 0.000 0.978 123 Q CA 1.647 57.466 55.803 0.027 0.000 0.844 123 Q CB 0.071 28.832 28.738 0.038 0.000 0.898 123 Q HN 0.187 nan 8.270 nan 0.000 0.426 124 R N 0.276 120.741 120.500 -0.060 0.000 2.062 124 R HA -0.041 4.299 4.340 0.000 0.000 0.231 124 R C 0.537 176.750 176.300 -0.146 0.000 1.136 124 R CA 1.012 57.055 56.100 -0.095 0.000 0.948 124 R CB -0.833 29.403 30.300 -0.107 0.000 0.845 124 R HN 0.250 nan 8.270 nan 0.000 0.430 125 V N -0.005 119.730 119.914 -0.298 0.000 2.843 125 V HA 0.275 4.395 4.120 0.000 0.000 0.305 125 V C 0.655 176.674 176.094 -0.126 0.000 1.120 125 V CA 0.035 62.176 62.300 -0.266 0.000 1.254 125 V CB 0.338 31.954 31.823 -0.346 0.000 0.901 125 V HN 0.317 nan 8.190 nan 0.000 0.503 126 G N 3.872 112.605 108.800 -0.113 0.000 2.568 126 G HA2 0.639 4.599 3.960 0.000 0.000 0.293 126 G HA3 0.639 4.599 3.960 0.000 0.000 0.293 126 G C -2.692 172.133 174.900 -0.125 0.000 1.347 126 G CA -1.606 43.441 45.100 -0.088 0.000 1.039 126 G HN 0.789 nan 8.290 nan 0.000 0.523 127 P HA 0.039 nan 4.420 nan 0.000 0.269 127 P C -0.689 176.511 177.300 -0.166 0.000 1.205 127 P CA 0.162 63.182 63.100 -0.132 0.000 0.780 127 P CB 0.524 32.144 31.700 -0.133 0.000 0.858 128 D N 0.627 120.947 120.400 -0.134 0.000 2.232 128 D HA 0.056 4.697 4.640 0.000 0.000 0.242 128 D C 1.228 177.442 176.300 -0.144 0.000 1.093 128 D CA -0.355 53.563 54.000 -0.137 0.000 0.845 128 D CB 1.296 42.028 40.800 -0.113 0.000 1.124 128 D HN 0.077 nan 8.370 nan 0.000 0.467 129 V N 2.782 122.602 119.914 -0.157 0.000 2.469 129 V HA -0.174 3.946 4.120 0.000 0.000 0.251 129 V C 2.053 178.079 176.094 -0.113 0.000 1.064 129 V CA 1.168 63.386 62.300 -0.137 0.000 1.066 129 V CB -0.758 30.989 31.823 -0.126 0.000 0.667 129 V HN 0.551 nan 8.190 nan 0.000 0.461 130 L N 0.308 121.446 121.223 -0.140 0.000 2.478 130 L HA 0.140 4.480 4.340 0.000 0.000 0.223 130 L C 1.235 178.022 176.870 -0.139 0.000 1.140 130 L CA 0.557 55.292 54.840 -0.175 0.000 0.842 130 L CB -0.387 41.499 42.059 -0.289 0.000 0.953 130 L HN 0.380 nan 8.230 nan 0.000 0.452 131 D N 0.676 121.008 120.400 -0.114 0.000 2.382 131 D HA 0.027 4.667 4.640 0.000 0.000 0.259 131 D C -1.653 174.608 176.300 -0.065 0.000 1.224 131 D CA -1.455 52.494 54.000 -0.086 0.000 0.894 131 D CB 1.802 42.553 40.800 -0.082 0.000 1.127 131 D HN -0.081 nan 8.370 nan 0.000 0.487 132 P HA -0.122 nan 4.420 nan 0.000 0.211 132 P C 0.805 178.089 177.300 -0.028 0.000 1.179 132 P CA 1.037 64.120 63.100 -0.029 0.000 0.910 132 P CB 0.187 31.875 31.700 -0.020 0.000 0.785 133 N N -1.001 117.682 118.700 -0.028 0.000 2.493 133 N HA -0.123 4.617 4.740 0.000 0.000 0.191 133 N C 0.308 175.799 175.510 -0.031 0.000 1.041 133 N CA 0.393 53.428 53.050 -0.025 0.000 0.904 133 N CB -0.849 37.623 38.487 -0.024 0.000 0.948 133 N HN 0.082 nan 8.380 nan 0.000 0.446 134 L N 1.240 122.437 121.223 -0.043 0.000 2.325 134 L HA 0.205 4.545 4.340 0.000 0.000 0.284 134 L C 0.368 177.205 176.870 -0.054 0.000 1.089 134 L CA -0.127 54.680 54.840 -0.056 0.000 0.836 134 L CB -0.006 42.005 42.059 -0.079 0.000 1.184 134 L HN 0.080 nan 8.230 nan 0.000 0.444 135 T N 2.317 116.841 114.554 -0.051 0.000 2.945 135 T HA 0.550 4.900 4.350 0.000 0.000 0.286 135 T C -1.954 172.691 174.700 -0.093 0.000 1.025 135 T CA -1.907 60.159 62.100 -0.056 0.000 1.039 135 T CB 1.473 70.321 68.868 -0.034 0.000 1.068 135 T HN 0.365 nan 8.240 nan 0.000 0.497 136 P HA -0.110 nan 4.420 nan 0.000 0.216 136 P C 1.272 178.478 177.300 -0.157 0.000 1.153 136 P CA 1.102 64.042 63.100 -0.267 0.000 0.858 136 P CB 0.083 31.421 31.700 -0.604 0.000 0.789 137 E N -0.686 119.457 120.200 -0.095 0.000 2.038 137 E HA -0.142 4.208 4.350 0.000 0.000 0.195 137 E C 2.042 178.630 176.600 -0.019 0.000 1.000 137 E CA 1.068 57.445 56.400 -0.038 0.000 0.803 137 E CB -1.513 28.179 29.700 -0.015 0.000 0.750 137 E HN 0.030 nan 8.360 nan 0.000 0.448 138 V N 0.306 120.207 119.914 -0.022 0.000 2.233 138 V HA -0.259 3.862 4.120 0.000 0.000 0.247 138 V C 2.362 178.461 176.094 0.007 0.000 1.050 138 V CA 1.759 64.057 62.300 -0.004 0.000 1.010 138 V CB -0.822 30.991 31.823 -0.016 0.000 0.637 138 V HN 0.115 nan 8.190 nan 0.000 0.444 139 V N 0.146 120.043 119.914 -0.027 0.000 2.380 139 V HA -0.349 3.771 4.120 0.000 0.000 0.251 139 V C 2.439 178.563 176.094 0.050 0.000 1.063 139 V CA 2.494 64.784 62.300 -0.017 0.000 1.055 139 V CB -0.864 30.907 31.823 -0.085 0.000 0.657 139 V HN 0.587 nan 8.190 nan 0.000 0.455 140 K N 0.078 120.486 120.400 0.013 0.000 2.057 140 K HA -0.212 4.108 4.320 0.000 0.000 0.207 140 K C 2.147 178.791 176.600 0.074 0.000 1.049 140 K CA 1.775 58.083 56.287 0.034 0.000 0.931 140 K CB -0.093 32.407 32.500 -0.000 0.000 0.714 140 K HN 0.627 nan 8.250 nan 0.000 0.440 141 E N 0.123 120.365 120.200 0.069 0.000 2.051 141 E HA -0.206 4.145 4.350 0.000 0.000 0.192 141 E C 2.222 178.904 176.600 0.138 0.000 0.991 141 E CA 0.893 57.343 56.400 0.083 0.000 0.799 141 E CB -0.109 29.629 29.700 0.064 0.000 0.748 141 E HN 0.248 nan 8.360 nan 0.000 0.449 142 R N 0.972 121.583 120.500 0.184 0.000 2.091 142 R HA -0.133 4.207 4.340 0.000 0.000 0.238 142 R C 2.397 178.947 176.300 0.416 0.000 1.136 142 R CA 0.946 57.243 56.100 0.329 0.000 0.959 142 R CB -0.207 30.287 30.300 0.324 0.000 0.856 142 R HN 0.179 nan 8.270 nan 0.000 0.437 143 L N 0.407 121.810 121.223 0.300 0.000 2.079 143 L HA -0.206 4.134 4.340 0.000 0.000 0.210 143 L C 2.146 179.133 176.870 0.196 0.000 1.081 143 L CA 1.256 56.232 54.840 0.226 0.000 0.752 143 L CB -0.143 42.017 42.059 0.168 0.000 0.896 143 L HN 0.309 nan 8.230 nan 0.000 0.433 144 L N -1.117 120.200 121.223 0.156 0.000 2.375 144 L HA 0.028 4.368 4.340 0.000 0.000 0.215 144 L C 1.591 178.512 176.870 0.085 0.000 1.108 144 L CA -0.246 54.657 54.840 0.106 0.000 0.830 144 L CB -0.260 41.847 42.059 0.079 0.000 0.959 144 L HN 0.261 nan 8.230 nan 0.000 0.457 145 S N 0.801 116.567 115.700 0.110 0.000 2.549 145 S HA -0.006 4.464 4.470 0.000 0.000 0.278 145 S C -1.272 173.312 174.600 -0.027 0.000 1.344 145 S CA -0.826 57.403 58.200 0.047 0.000 1.025 145 S CB 0.034 63.276 63.200 0.070 0.000 0.851 145 S HN 0.034 nan 8.310 nan 0.000 0.530 146 P HA -0.098 nan 4.420 nan 0.000 0.225 146 P C 1.281 178.458 177.300 -0.205 0.000 1.148 146 P CA 0.923 63.961 63.100 -0.105 0.000 0.779 146 P CB -0.004 31.647 31.700 -0.082 0.000 0.780 147 R N -1.071 119.199 120.500 -0.385 0.000 2.189 147 R HA -0.013 4.327 4.340 0.000 0.000 0.218 147 R C 1.011 176.764 176.300 -0.911 0.000 1.074 147 R CA 1.145 56.814 56.100 -0.717 0.000 0.991 147 R CB -0.141 29.536 30.300 -1.038 0.000 0.883 147 R HN 0.139 nan 8.270 nan 0.000 0.457 148 F N -2.099 117.834 119.950 -0.028 0.000 2.834 148 F HA 0.318 4.845 4.527 0.000 0.000 0.332 148 F C 2.383 178.134 175.800 -0.083 0.000 1.056 148 F CA 0.284 58.232 58.000 -0.085 0.000 1.178 148 F CB -0.551 38.350 39.000 -0.164 0.000 1.037 148 F HN -0.097 nan 8.300 nan 0.000 0.580 149 R N 0.926 121.464 120.500 0.063 0.000 2.165 149 R HA -0.238 4.102 4.340 0.000 0.000 0.254 149 R C 1.482 177.778 176.300 -0.007 0.000 1.153 149 R CA 2.314 58.436 56.100 0.036 0.000 0.971 149 R CB -1.937 28.369 30.300 0.011 0.000 0.878 149 R HN 0.364 nan 8.270 nan 0.000 0.449 150 N N 0.307 118.990 118.700 -0.029 0.000 2.451 150 N HA 0.087 4.827 4.740 0.000 0.000 0.264 150 N C -0.819 174.649 175.510 -0.071 0.000 1.167 150 N CA -0.188 52.829 53.050 -0.055 0.000 0.898 150 N CB 0.102 38.559 38.487 -0.050 0.000 1.176 150 N HN 0.533 nan 8.380 nan 0.000 0.507 151 R N 0.323 120.776 120.500 -0.079 0.000 2.599 151 R HA 0.308 4.648 4.340 0.000 0.000 0.295 151 R C -0.488 175.683 176.300 -0.215 0.000 0.963 151 R CA -0.710 55.333 56.100 -0.095 0.000 0.883 151 R CB 1.883 32.175 30.300 -0.013 0.000 1.171 151 R HN 0.347 nan 8.270 nan 0.000 0.450 152 Q N 1.772 121.439 119.800 -0.221 0.000 2.352 152 Q HA 0.072 4.412 4.340 0.000 0.000 0.260 152 Q C 0.370 176.253 176.000 -0.195 0.000 0.976 152 Q CA -0.024 55.583 55.803 -0.327 0.000 0.881 152 Q CB 0.500 29.101 28.738 -0.228 0.000 1.235 152 Q HN 0.480 nan 8.270 nan 0.000 0.419 153 F N 1.003 120.927 119.950 -0.044 0.000 2.171 153 F HA -0.153 4.374 4.527 0.000 0.000 0.300 153 F C 2.203 177.988 175.800 -0.025 0.000 1.090 153 F CA 0.957 58.937 58.000 -0.033 0.000 1.293 153 F CB -1.117 37.896 39.000 0.022 0.000 1.013 153 F HN 0.734 nan 8.300 nan 0.000 0.486 154 A N 0.412 123.281 122.820 0.083 0.000 1.958 154 A HA -0.159 4.161 4.320 0.000 0.000 0.221 154 A C 2.573 180.164 177.584 0.012 0.000 1.178 154 A CA 2.232 54.251 52.037 -0.029 0.000 0.642 154 A CB -1.458 17.417 19.000 -0.209 0.000 0.816 154 A HN 0.439 nan 8.150 nan 0.000 0.453 155 G N -1.419 107.386 108.800 0.009 0.000 2.576 155 G HA2 0.173 4.133 3.960 0.000 0.000 0.210 155 G HA3 0.173 4.133 3.960 0.000 0.000 0.210 155 G C 1.384 176.320 174.900 0.059 0.000 1.143 155 G CA 0.686 45.801 45.100 0.024 0.000 0.819 155 G HN 0.423 nan 8.290 nan 0.000 0.534 156 L N 0.491 121.746 121.223 0.053 0.000 2.046 156 L HA 0.139 4.479 4.340 0.000 0.000 0.208 156 L C 2.212 179.168 176.870 0.142 0.000 1.077 156 L CA 1.253 56.105 54.840 0.021 0.000 0.747 156 L CB -0.407 41.579 42.059 -0.122 0.000 0.896 156 L HN 0.083 nan 8.230 nan 0.000 0.432 157 L N -0.775 120.557 121.223 0.182 0.000 2.633 157 L HA -0.088 4.252 4.340 0.000 0.000 0.235 157 L C 1.767 178.731 176.870 0.156 0.000 1.163 157 L CA 1.234 56.204 54.840 0.216 0.000 0.859 157 L CB -0.505 41.662 42.059 0.181 0.000 0.973 157 L HN 0.306 nan 8.230 nan 0.000 0.451 158 L N -2.190 119.118 121.223 0.141 0.000 2.609 158 L HA 0.179 4.519 4.340 0.000 0.000 0.230 158 L C 0.452 177.396 176.870 0.123 0.000 1.064 158 L CA -0.172 54.736 54.840 0.114 0.000 0.873 158 L CB 0.225 42.346 42.059 0.103 0.000 1.139 158 L HN 0.015 nan 8.230 nan 0.000 0.490 159 D N 1.236 121.718 120.400 0.137 0.000 2.363 159 D HA -0.043 4.598 4.640 0.000 0.000 0.263 159 D C 1.047 177.419 176.300 0.120 0.000 1.258 159 D CA 0.225 54.306 54.000 0.135 0.000 0.907 159 D CB 1.169 42.051 40.800 0.136 0.000 1.107 159 D HN 0.037 nan 8.370 nan 0.000 0.495 160 Q N 3.129 122.987 119.800 0.096 0.000 2.297 160 Q HA -0.138 4.203 4.340 0.000 0.000 0.208 160 Q C 1.784 177.757 176.000 -0.045 0.000 0.981 160 Q CA 1.052 56.866 55.803 0.018 0.000 0.876 160 Q CB -0.385 28.366 28.738 0.022 0.000 0.921 160 Q HN 0.655 nan 8.270 nan 0.000 0.446 161 A N 0.097 122.930 122.820 0.023 0.000 2.019 161 A HA -0.161 4.159 4.320 0.000 0.000 0.219 161 A C 1.801 179.440 177.584 0.092 0.000 1.164 161 A CA 1.212 53.290 52.037 0.068 0.000 0.644 161 A CB -0.533 18.562 19.000 0.158 0.000 0.805 161 A HN 0.369 nan 8.150 nan 0.000 0.449 162 F N -0.740 119.091 119.950 -0.199 0.000 2.188 162 F HA 0.451 4.978 4.527 0.000 0.000 0.289 162 F C 0.207 175.818 175.800 -0.314 0.000 1.082 162 F CA 0.286 57.967 58.000 -0.531 0.000 1.282 162 F CB 0.138 38.732 39.000 -0.677 0.000 1.060 162 F HN 0.012 nan 8.300 nan 0.000 0.493 163 L N 0.564 121.450 121.223 -0.562 0.000 2.526 163 L HA 0.544 4.884 4.340 0.000 0.000 0.263 163 L C -0.917 175.792 176.870 -0.267 0.000 0.943 163 L CA -1.000 53.491 54.840 -0.582 0.000 0.859 163 L CB 1.691 43.217 42.059 -0.889 0.000 1.313 163 L HN 0.040 nan 8.230 nan 0.000 0.406 164 A N 1.280 123.981 122.820 -0.198 0.000 2.331 164 A HA 0.732 5.052 4.320 0.000 0.000 0.283 164 A C 0.973 178.501 177.584 -0.094 0.000 1.142 164 A CA 0.623 52.599 52.037 -0.101 0.000 0.812 164 A CB 0.843 19.792 19.000 -0.084 0.000 1.074 164 A HN 1.237 nan 8.150 nan 0.000 0.497 165 G N 0.801 109.574 108.800 -0.044 0.000 2.201 165 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 165 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 165 G C -0.031 174.820 174.900 -0.083 0.000 0.994 165 G CA 0.034 45.095 45.100 -0.066 0.000 0.644 165 G HN 0.742 nan 8.290 nan 0.000 0.508 166 L N 1.246 122.423 121.223 -0.077 0.000 2.289 166 L HA 0.695 5.035 4.340 0.000 0.000 0.285 166 L C 1.097 177.920 176.870 -0.079 0.000 1.049 166 L CA -0.059 54.722 54.840 -0.099 0.000 0.804 166 L CB 1.397 43.419 42.059 -0.063 0.000 1.195 166 L HN 0.255 nan 8.230 nan 0.000 0.428 167 G N 0.895 109.588 108.800 -0.177 0.000 3.209 167 G HA2 0.118 4.078 3.960 0.000 0.000 0.236 167 G HA3 0.118 4.078 3.960 0.000 0.000 0.236 167 G C 0.309 175.135 174.900 -0.124 0.000 1.329 167 G CA -0.340 44.688 45.100 -0.119 0.000 1.015 167 G HN 0.506 nan 8.290 nan 0.000 0.571 168 N N -1.045 117.635 118.700 -0.034 0.000 2.080 168 N HA -0.139 4.601 4.740 0.000 0.000 0.189 168 N C 2.184 177.660 175.510 -0.056 0.000 1.036 168 N CA 2.238 55.326 53.050 0.063 0.000 0.846 168 N CB -0.513 38.110 38.487 0.227 0.000 1.015 168 N HN 0.575 nan 8.380 nan 0.000 0.423 169 Y N 0.308 120.381 120.300 -0.377 0.000 2.207 169 Y HA -0.029 4.521 4.550 0.000 0.000 0.287 169 Y C 1.966 177.688 175.900 -0.296 0.000 1.156 169 Y CA 1.153 58.633 58.100 -1.034 0.000 1.182 169 Y CB -0.881 36.575 38.460 -1.674 0.000 0.979 169 Y HN 0.071 nan 8.280 nan 0.000 0.521 170 L N 0.207 120.979 121.223 -0.752 0.000 2.217 170 L HA -0.090 4.250 4.340 0.000 0.000 0.211 170 L C 2.927 179.771 176.870 -0.044 0.000 1.107 170 L CA 1.321 55.958 54.840 -0.340 0.000 0.783 170 L CB -0.449 41.325 42.059 -0.474 0.000 0.919 170 L HN 0.281 nan 8.230 nan 0.000 0.442 171 R N 0.384 120.870 120.500 -0.024 0.000 2.070 171 R HA -0.162 4.179 4.340 0.000 0.000 0.233 171 R C 2.351 178.796 176.300 0.242 0.000 1.137 171 R CA 2.124 58.305 56.100 0.135 0.000 0.945 171 R CB -0.321 30.091 30.300 0.187 0.000 0.845 171 R HN 0.314 nan 8.270 nan 0.000 0.430 172 V N -0.627 119.426 119.914 0.233 0.000 2.295 172 V HA -0.173 3.947 4.120 0.000 0.000 0.246 172 V C 2.015 178.253 176.094 0.241 0.000 1.049 172 V CA 2.209 64.624 62.300 0.191 0.000 1.024 172 V CB -0.797 31.108 31.823 0.136 0.000 0.648 172 V HN 0.288 nan 8.190 nan 0.000 0.447 173 E N 0.831 121.171 120.200 0.235 0.000 2.058 173 E HA -0.140 4.210 4.350 0.000 0.000 0.194 173 E C 1.928 178.738 176.600 0.349 0.000 0.997 173 E CA 2.317 58.898 56.400 0.301 0.000 0.801 173 E CB -0.555 29.351 29.700 0.343 0.000 0.746 173 E HN 0.776 nan 8.360 nan 0.000 0.450 174 I N -0.323 120.404 120.570 0.261 0.000 2.179 174 I HA -0.248 3.923 4.170 0.000 0.000 0.242 174 I C 1.871 178.105 176.117 0.195 0.000 1.088 174 I CA 0.531 61.954 61.300 0.205 0.000 1.357 174 I CB -0.231 37.845 38.000 0.126 0.000 1.051 174 I HN 0.150 nan 8.210 nan 0.000 0.409 175 L N -0.423 120.939 121.223 0.231 0.000 2.141 175 L HA -0.181 4.159 4.340 0.000 0.000 0.209 175 L C 2.170 179.189 176.870 0.247 0.000 1.094 175 L CA 1.658 56.637 54.840 0.232 0.000 0.763 175 L CB -1.070 41.192 42.059 0.339 0.000 0.908 175 L HN 0.415 nan 8.230 nan 0.000 0.437 176 W N 0.000 121.388 121.300 0.146 0.000 2.436 176 W HA -0.213 4.447 4.660 0.000 0.000 0.284 176 W C 2.610 179.187 176.519 0.097 0.000 1.225 176 W CA 1.174 58.594 57.345 0.124 0.000 1.271 176 W CB 0.069 29.594 29.460 0.109 0.000 1.114 176 W HN 0.177 nan 8.180 nan 0.000 0.559 177 Q N 0.696 120.659 119.800 0.272 0.000 2.124 177 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 177 Q C 1.748 177.672 176.000 -0.127 0.000 0.977 177 Q CA 2.701 58.564 55.803 0.100 0.000 0.850 177 Q CB -0.497 28.371 28.738 0.216 0.000 0.901 177 Q HN 0.293 nan 8.270 nan 0.000 0.429 178 V N -3.656 116.216 119.914 -0.070 0.000 3.271 178 V HA 0.516 4.636 4.120 0.000 0.000 0.327 178 V C 0.910 176.946 176.094 -0.098 0.000 1.389 178 V CA 0.190 62.441 62.300 -0.080 0.000 1.156 178 V CB -0.401 31.403 31.823 -0.032 0.000 1.103 178 V HN 0.312 nan 8.190 nan 0.000 0.453 179 G N 1.146 109.832 108.800 -0.190 0.000 2.305 179 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 179 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 179 G C -0.278 174.617 174.900 -0.008 0.000 1.036 179 G CA 0.985 45.989 45.100 -0.160 0.000 0.887 179 G HN 0.626 nan 8.290 nan 0.000 0.505 180 L N -0.333 120.937 121.223 0.078 0.000 2.323 180 L HA 0.787 5.127 4.340 0.000 0.000 0.265 180 L C 1.000 178.039 176.870 0.282 0.000 1.012 180 L CA -0.666 54.295 54.840 0.201 0.000 0.820 180 L CB 2.181 44.378 42.059 0.229 0.000 1.334 180 L HN 0.326 nan 8.230 nan 0.000 0.427 181 T N -2.713 112.022 114.554 0.303 0.000 2.910 181 T HA 0.344 4.695 4.350 0.000 0.000 0.279 181 T C 0.926 175.740 174.700 0.191 0.000 0.989 181 T CA -0.125 62.117 62.100 0.237 0.000 0.968 181 T CB 1.480 70.376 68.868 0.046 0.000 1.135 181 T HN 0.683 nan 8.240 nan 0.000 0.562 182 G N 0.322 109.079 108.800 -0.072 0.000 3.026 182 G HA2 0.000 3.960 3.960 0.000 0.000 0.208 182 G HA3 0.000 3.960 3.960 0.000 0.000 0.208 182 G C 0.976 175.781 174.900 -0.158 0.000 1.169 182 G CA -0.166 44.865 45.100 -0.115 0.000 0.788 182 G HN 0.845 nan 8.290 nan 0.000 0.533 183 N N -0.369 118.223 118.700 -0.180 0.000 2.268 183 N HA 0.023 4.764 4.740 0.000 0.000 0.204 183 N C -0.088 175.233 175.510 -0.314 0.000 1.124 183 N CA -0.209 52.691 53.050 -0.250 0.000 0.838 183 N CB 0.007 38.337 38.487 -0.263 0.000 0.994 183 N HN 0.191 nan 8.380 nan 0.000 0.489 184 H N 0.960 119.883 119.070 -0.245 0.000 2.530 184 H HA 0.497 5.053 4.556 0.000 0.000 0.342 184 H C -0.262 174.578 175.328 -0.814 0.000 1.312 184 H CA -0.068 55.770 56.048 -0.350 0.000 1.376 184 H CB 1.470 31.169 29.762 -0.105 0.000 1.692 184 H HN -0.014 nan 8.280 nan 0.000 0.622 185 K N -0.393 119.702 120.400 -0.507 0.000 2.498 185 K HA 0.372 4.692 4.320 0.000 0.000 0.254 185 K C 0.438 176.895 176.600 -0.237 0.000 0.933 185 K CA -0.448 55.484 56.287 -0.592 0.000 0.806 185 K CB 2.702 35.041 32.500 -0.268 0.000 1.301 185 K HN 0.591 nan 8.250 nan 0.000 0.432 186 A N 2.924 125.729 122.820 -0.024 0.000 1.954 186 A HA -0.303 4.017 4.320 0.000 0.000 0.222 186 A C 1.840 179.497 177.584 0.121 0.000 1.199 186 A CA 2.397 54.586 52.037 0.252 0.000 0.657 186 A CB -0.672 18.465 19.000 0.228 0.000 0.823 186 A HN 0.868 nan 8.150 nan 0.000 0.463 187 K N -0.385 120.043 120.400 0.047 0.000 2.211 187 K HA -0.110 4.210 4.320 0.000 0.000 0.203 187 K C -0.638 175.984 176.600 0.037 0.000 1.050 187 K CA 1.321 57.628 56.287 0.034 0.000 0.945 187 K CB -0.292 32.213 32.500 0.008 0.000 0.732 187 K HN 0.398 nan 8.250 nan 0.000 0.451 188 D N 2.000 122.425 120.400 0.043 0.000 2.639 188 D HA 0.278 4.918 4.640 0.000 0.000 0.233 188 D C -0.387 175.955 176.300 0.070 0.000 1.161 188 D CA 0.072 54.117 54.000 0.075 0.000 1.003 188 D CB 0.306 41.188 40.800 0.135 0.000 1.034 188 D HN 0.181 nan 8.370 nan 0.000 0.514 189 L N 1.132 122.383 121.223 0.047 0.000 2.653 189 L HA 0.214 4.554 4.340 0.000 0.000 0.257 189 L C -0.568 176.317 176.870 0.026 0.000 0.969 189 L CA -1.203 53.650 54.840 0.022 0.000 0.869 189 L CB 2.161 44.257 42.059 0.062 0.000 1.439 189 L HN 0.055 nan 8.230 nan 0.000 0.414 190 N N 0.462 119.170 118.700 0.013 0.000 2.476 190 N HA 0.486 5.226 4.740 0.000 0.000 0.275 190 N C 0.647 176.170 175.510 0.022 0.000 1.190 190 N CA -0.140 52.920 53.050 0.017 0.000 0.977 190 N CB 1.239 39.732 38.487 0.011 0.000 1.200 190 N HN 0.643 nan 8.380 nan 0.000 0.515 191 A N 0.093 122.927 122.820 0.023 0.000 2.024 191 A HA -0.086 4.234 4.320 0.000 0.000 0.220 191 A C 2.059 179.659 177.584 0.027 0.000 1.164 191 A CA 1.848 53.901 52.037 0.027 0.000 0.643 191 A CB -1.441 17.574 19.000 0.025 0.000 0.806 191 A HN 0.852 nan 8.150 nan 0.000 0.451 192 A N -1.009 121.823 122.820 0.019 0.000 1.970 192 A HA -0.069 4.251 4.320 0.000 0.000 0.216 192 A C 2.041 179.634 177.584 0.015 0.000 1.170 192 A CA 1.305 53.351 52.037 0.016 0.000 0.645 192 A CB -0.310 18.694 19.000 0.006 0.000 0.816 192 A HN 0.633 nan 8.150 nan 0.000 0.447 193 Q N -1.154 118.652 119.800 0.009 0.000 2.269 193 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 193 Q C 1.908 177.911 176.000 0.005 0.000 0.946 193 Q CA 0.853 56.655 55.803 -0.001 0.000 0.877 193 Q CB -0.107 28.619 28.738 -0.021 0.000 0.963 193 Q HN 0.576 nan 8.270 nan 0.000 0.472 194 L N 0.743 121.980 121.223 0.023 0.000 2.095 194 L HA -0.102 4.238 4.340 0.000 0.000 0.204 194 L C 1.677 178.565 176.870 0.031 0.000 1.080 194 L CA 1.932 56.790 54.840 0.029 0.000 0.759 194 L CB -0.203 41.885 42.059 0.049 0.000 0.914 194 L HN 0.068 nan 8.230 nan 0.000 0.439 195 D N -0.745 119.689 120.400 0.056 0.000 2.144 195 D HA -0.153 4.487 4.640 0.000 0.000 0.200 195 D C 2.106 178.520 176.300 0.189 0.000 0.978 195 D CA 1.264 55.330 54.000 0.111 0.000 0.833 195 D CB 0.071 40.945 40.800 0.123 0.000 0.961 195 D HN 0.467 nan 8.370 nan 0.000 0.470 196 A N 0.715 123.597 122.820 0.105 0.000 1.835 196 A HA -0.129 4.191 4.320 0.000 0.000 0.215 196 A C 2.314 179.940 177.584 0.070 0.000 1.199 196 A CA 1.218 53.307 52.037 0.086 0.000 0.615 196 A CB -1.235 17.778 19.000 0.021 0.000 0.838 196 A HN 0.401 nan 8.150 nan 0.000 0.444 197 L N -0.591 120.632 121.223 -0.001 0.000 2.034 197 L HA -0.326 4.014 4.340 0.000 0.000 0.217 197 L C 2.846 179.693 176.870 -0.038 0.000 1.077 197 L CA 2.196 56.996 54.840 -0.066 0.000 0.769 197 L CB -0.739 41.214 42.059 -0.177 0.000 0.890 197 L HN 0.492 nan 8.230 nan 0.000 0.435 198 A N -0.551 122.254 122.820 -0.026 0.000 1.859 198 A HA -0.317 4.003 4.320 0.000 0.000 0.218 198 A C 2.027 179.543 177.584 -0.114 0.000 1.209 198 A CA 2.120 54.108 52.037 -0.080 0.000 0.639 198 A CB -1.237 17.683 19.000 -0.133 0.000 0.835 198 A HN 0.661 nan 8.150 nan 0.000 0.450 199 H N -0.800 118.266 119.070 -0.007 0.000 2.293 199 H HA -0.083 4.473 4.556 0.000 0.000 0.300 199 H C 2.633 177.966 175.328 0.010 0.000 1.082 199 H CA 1.585 57.633 56.048 -0.000 0.000 1.308 199 H CB -0.670 29.091 29.762 -0.002 0.000 1.375 199 H HN 0.554 nan 8.280 nan 0.000 0.495 200 A N 1.372 124.275 122.820 0.137 0.000 1.958 200 A HA -0.169 4.151 4.320 0.000 0.000 0.221 200 A C 2.674 180.305 177.584 0.079 0.000 1.178 200 A CA 1.314 53.414 52.037 0.104 0.000 0.642 200 A CB -1.035 18.014 19.000 0.082 0.000 0.816 200 A HN 0.305 nan 8.150 nan 0.000 0.453 201 L N -1.290 119.951 121.223 0.030 0.000 2.191 201 L HA -0.150 4.190 4.340 0.000 0.000 0.212 201 L C 2.258 179.118 176.870 -0.017 0.000 1.103 201 L CA 0.928 55.766 54.840 -0.004 0.000 0.769 201 L CB -0.231 41.806 42.059 -0.036 0.000 0.908 201 L HN 0.431 nan 8.230 nan 0.000 0.438 202 L N -2.164 119.059 121.223 -0.001 0.000 2.435 202 L HA 0.037 4.377 4.340 0.000 0.000 0.195 202 L C 2.236 179.143 176.870 0.062 0.000 1.072 202 L CA 0.199 55.038 54.840 -0.001 0.000 0.833 202 L CB -0.318 41.723 42.059 -0.031 0.000 1.081 202 L HN 0.012 nan 8.230 nan 0.000 0.485 203 E N 1.012 121.270 120.200 0.097 0.000 2.023 203 E HA -0.234 4.116 4.350 0.000 0.000 0.196 203 E C 2.203 178.921 176.600 0.198 0.000 1.003 203 E CA 1.626 58.106 56.400 0.133 0.000 0.809 203 E CB -0.055 29.716 29.700 0.118 0.000 0.755 203 E HN 0.332 nan 8.360 nan 0.000 0.449 204 I N 0.642 121.338 120.570 0.211 0.000 2.069 204 I HA -0.243 3.927 4.170 0.000 0.000 0.237 204 I C -0.758 175.550 176.117 0.319 0.000 1.053 204 I CA 1.336 62.832 61.300 0.327 0.000 1.311 204 I CB -1.343 36.837 38.000 0.301 0.000 1.030 204 I HN 0.093 nan 8.210 nan 0.000 0.398 205 P HA -0.188 nan 4.420 nan 0.000 0.216 205 P C 1.442 178.822 177.300 0.133 0.000 1.154 205 P CA 1.718 64.889 63.100 0.117 0.000 0.865 205 P CB -0.100 31.618 31.700 0.030 0.000 0.789 206 R N -2.039 118.559 120.500 0.165 0.000 2.066 206 R HA -0.119 4.221 4.340 0.000 0.000 0.232 206 R C 2.257 178.723 176.300 0.276 0.000 1.131 206 R CA 1.247 57.478 56.100 0.218 0.000 0.955 206 R CB -1.193 29.218 30.300 0.184 0.000 0.851 206 R HN 0.155 nan 8.270 nan 0.000 0.432 207 F N 1.473 121.500 119.950 0.128 0.000 2.120 207 F HA -0.250 4.277 4.527 0.000 0.000 0.300 207 F C 2.466 178.306 175.800 0.067 0.000 1.095 207 F CA 1.625 59.703 58.000 0.130 0.000 1.249 207 F CB -0.662 38.459 39.000 0.201 0.000 0.995 207 F HN -0.090 nan 8.300 nan 0.000 0.480 208 S N -0.896 114.760 115.700 -0.074 0.000 2.348 208 S HA -0.271 4.199 4.470 0.000 0.000 0.221 208 S C 2.056 176.400 174.600 -0.426 0.000 1.033 208 S CA 1.378 59.159 58.200 -0.698 0.000 1.010 208 S CB -0.998 61.833 63.200 -0.615 0.000 0.891 208 S HN 0.598 nan 8.310 nan 0.000 0.442 209 Y N 2.167 122.318 120.300 -0.248 0.000 2.097 209 Y HA -0.124 4.426 4.550 0.000 0.000 0.282 209 Y C 2.327 178.133 175.900 -0.158 0.000 1.152 209 Y CA 1.593 59.589 58.100 -0.173 0.000 1.136 209 Y CB -1.099 37.307 38.460 -0.090 0.000 0.975 209 Y HN 0.262 nan 8.280 nan 0.000 0.498 210 A N -0.904 121.691 122.820 -0.374 0.000 1.968 210 A HA -0.082 4.238 4.320 0.000 0.000 0.217 210 A C 2.139 179.522 177.584 -0.336 0.000 1.169 210 A CA 2.300 54.081 52.037 -0.426 0.000 0.638 210 A CB -1.085 17.849 19.000 -0.110 0.000 0.812 210 A HN 0.642 nan 8.150 nan 0.000 0.446 211 T N -3.956 110.376 114.554 -0.369 0.000 2.964 211 T HA 0.204 4.554 4.350 0.000 0.000 0.249 211 T C 0.892 175.381 174.700 -0.352 0.000 1.000 211 T CA -0.013 61.870 62.100 -0.363 0.000 0.992 211 T CB -0.344 68.243 68.868 -0.467 0.000 1.087 211 T HN 0.318 nan 8.240 nan 0.000 0.489 212 R N 2.212 122.428 120.500 -0.473 0.000 2.501 212 R HA 0.353 4.693 4.340 0.000 0.000 0.319 212 R C 1.093 177.230 176.300 -0.272 0.000 0.913 212 R CA 1.196 57.036 56.100 -0.433 0.000 1.104 212 R CB -0.920 28.973 30.300 -0.679 0.000 0.901 212 R HN 0.665 nan 8.270 nan 0.000 0.407 225 F N 3.332 122.895 119.950 -0.645 0.000 2.484 225 F HA 0.581 5.108 4.527 0.000 0.000 0.360 225 F C 0.365 175.986 175.800 -0.297 0.000 1.101 225 F CA 0.147 57.790 58.000 -0.594 0.000 1.251 225 F CB 0.433 38.890 39.000 -0.904 0.000 1.132 225 F HN 0.505 nan 8.300 nan 0.000 0.570 226 R N 4.063 124.047 120.500 -0.860 0.000 2.764 226 R HA 0.528 4.868 4.340 0.000 0.000 0.270 226 R C -2.029 173.771 176.300 -0.833 0.000 1.014 226 R CA -0.978 54.723 56.100 -0.666 0.000 0.904 226 R CB 0.802 30.936 30.300 -0.277 0.000 1.236 226 R HN 0.390 nan 8.270 nan 0.000 0.466 227 F N 1.407 121.099 119.950 -0.430 0.000 2.427 227 F HA 0.360 4.887 4.527 0.000 0.000 0.352 227 F C 1.125 176.727 175.800 -0.330 0.000 1.100 227 F CA -0.614 57.188 58.000 -0.331 0.000 1.191 227 F CB 1.586 40.517 39.000 -0.116 0.000 1.128 227 F HN 0.587 nan 8.300 nan 0.000 0.533 228 K N 1.469 121.758 120.400 -0.185 0.000 2.360 228 K HA 0.245 4.565 4.320 0.000 0.000 0.196 228 K C 0.643 176.843 176.600 -0.666 0.000 1.049 228 K CA 0.237 56.210 56.287 -0.524 0.000 1.049 228 K CB 1.013 32.990 32.500 -0.872 0.000 0.881 228 K HN 0.479 nan 8.250 nan 0.000 0.542 229 V N -0.054 119.613 119.914 -0.411 0.000 3.643 229 V HA 0.178 4.298 4.120 0.000 0.000 0.271 229 V C -1.338 174.602 176.094 -0.258 0.000 1.698 229 V CA -0.370 61.726 62.300 -0.339 0.000 1.113 229 V CB 0.397 32.014 31.823 -0.343 0.000 0.930 229 V HN 0.085 nan 8.190 nan 0.000 0.395 230 F N 3.057 122.665 119.950 -0.570 0.000 2.444 230 F HA 0.521 5.048 4.527 0.000 0.000 0.360 230 F C 0.879 176.058 175.800 -1.034 0.000 1.106 230 F CA 0.090 57.472 58.000 -1.030 0.000 1.170 230 F CB -0.220 38.011 39.000 -1.282 0.000 1.113 230 F HN 0.372 nan 8.300 nan 0.000 0.521 231 H N 5.069 123.007 119.070 -1.886 0.000 2.882 231 H HA -0.160 4.396 4.556 0.000 0.000 0.314 231 H C 0.359 175.387 175.328 -0.501 0.000 1.270 231 H CA 0.691 56.101 56.048 -1.062 0.000 1.165 231 H CB -0.727 28.576 29.762 -0.765 0.000 1.436 231 H HN 0.723 nan 8.280 nan 0.000 0.431 232 R N 1.213 121.519 120.500 -0.323 0.000 2.642 232 R HA 0.039 4.379 4.340 0.000 0.000 0.435 232 R C -0.168 176.101 176.300 -0.051 0.000 1.046 232 R CA -0.229 55.786 56.100 -0.141 0.000 1.103 232 R CB 0.745 30.943 30.300 -0.169 0.000 1.425 232 R HN 0.251 nan 8.270 nan 0.000 0.586 233 D N 0.072 120.488 120.400 0.027 0.000 2.371 233 D HA 0.100 4.740 4.640 0.000 0.000 0.256 233 D C 1.048 177.339 176.300 -0.015 0.000 1.193 233 D CA 0.785 54.799 54.000 0.024 0.000 0.881 233 D CB 1.351 42.192 40.800 0.068 0.000 1.143 233 D HN 0.289 nan 8.370 nan 0.000 0.473 234 G N 2.590 111.366 108.800 -0.041 0.000 2.213 234 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 234 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 234 G C 0.171 175.049 174.900 -0.038 0.000 0.991 234 G CA -0.032 45.046 45.100 -0.036 0.000 0.629 234 G HN 0.597 nan 8.290 nan 0.000 0.517 235 E N 1.861 122.034 120.200 -0.046 0.000 2.345 235 E HA 0.442 4.792 4.350 0.000 0.000 0.259 235 E C -2.252 174.320 176.600 -0.048 0.000 1.117 235 E CA -1.529 54.843 56.400 -0.047 0.000 0.913 235 E CB 1.218 30.883 29.700 -0.059 0.000 1.057 235 E HN 0.223 nan 8.360 nan 0.000 0.432 236 P HA 0.044 nan 4.420 nan 0.000 0.287 236 P C -0.353 176.938 177.300 -0.015 0.000 1.281 236 P CA -0.397 62.691 63.100 -0.021 0.000 0.781 236 P CB 0.608 32.302 31.700 -0.010 0.000 0.903 237 C N 4.530 123.835 119.300 0.010 0.000 2.590 237 C HA -0.001 4.459 4.460 0.000 0.000 0.411 237 C C 2.146 177.190 174.990 0.090 0.000 1.420 237 C CA 0.124 59.181 59.018 0.066 0.000 1.643 237 C CB -1.306 26.515 27.740 0.135 0.000 2.528 237 C HN 0.772 nan 8.230 nan 0.000 0.606 238 E N 4.404 124.663 120.200 0.098 0.000 2.358 238 E HA -0.146 4.204 4.350 0.000 0.000 0.195 238 E C 2.096 178.802 176.600 0.177 0.000 1.010 238 E CA 0.607 57.070 56.400 0.105 0.000 0.856 238 E CB -0.040 29.696 29.700 0.060 0.000 0.795 238 E HN 0.839 nan 8.360 nan 0.000 0.504 239 R N 0.616 121.292 120.500 0.293 0.000 2.064 239 R HA -0.014 4.326 4.340 0.000 0.000 0.221 239 R C 2.226 178.604 176.300 0.129 0.000 1.136 239 R CA 1.573 57.808 56.100 0.226 0.000 0.980 239 R CB -0.102 30.343 30.300 0.240 0.000 0.876 239 R HN 0.457 nan 8.270 nan 0.000 0.437 240 C N -2.839 116.542 119.300 0.134 0.000 2.800 240 C HA 0.547 5.007 4.460 0.000 0.000 0.379 240 C C 1.443 176.478 174.990 0.074 0.000 1.304 240 C CA 0.420 59.492 59.018 0.089 0.000 1.960 240 C CB 0.530 28.322 27.740 0.086 0.000 2.599 240 C HN 0.657 nan 8.230 nan 0.000 0.578 241 G N 1.375 110.225 108.800 0.082 0.000 2.144 241 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 241 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 241 G C 0.064 174.982 174.900 0.031 0.000 0.988 241 G CA 0.347 45.477 45.100 0.050 0.000 0.659 241 G HN 0.706 nan 8.290 nan 0.000 0.522 242 S N -0.666 115.055 115.700 0.034 0.000 2.634 242 S HA 0.686 5.157 4.470 0.000 0.000 0.261 242 S C 1.129 175.707 174.600 -0.036 0.000 1.271 242 S CA 0.308 58.509 58.200 0.001 0.000 0.985 242 S CB 0.797 63.998 63.200 0.001 0.000 0.968 242 S HN 1.547 nan 8.310 nan 0.000 0.568 243 I N 1.837 122.367 120.570 -0.067 0.000 2.363 243 I HA 0.465 4.636 4.170 0.000 0.000 0.292 243 I C 0.087 176.091 176.117 -0.189 0.000 1.075 243 I CA -0.234 61.007 61.300 -0.099 0.000 1.333 243 I CB -0.891 37.059 38.000 -0.083 0.000 1.415 243 I HN 0.574 nan 8.210 nan 0.000 0.502 244 I N 5.736 126.196 120.570 -0.183 0.000 2.452 244 I HA 0.290 4.460 4.170 0.000 0.000 0.287 244 I C 0.423 176.365 176.117 -0.292 0.000 1.079 244 I CA 0.041 61.176 61.300 -0.276 0.000 1.387 244 I CB 0.429 38.336 38.000 -0.157 0.000 1.404 244 I HN 0.757 nan 8.210 nan 0.000 0.522 245 E N 6.079 125.948 120.200 -0.553 0.000 2.222 245 E HA 0.392 4.742 4.350 0.000 0.000 0.272 245 E C -0.628 175.887 176.600 -0.141 0.000 0.982 245 E CA -1.046 55.122 56.400 -0.386 0.000 0.842 245 E CB 1.703 31.108 29.700 -0.491 0.000 1.144 245 E HN 0.352 nan 8.360 nan 0.000 0.397 246 K N 1.640 122.032 120.400 -0.012 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.267 246 K C -0.853 175.802 176.600 0.091 0.000 0.994 246 K CA -0.127 56.124 56.287 -0.060 0.000 0.860 246 K CB 1.476 33.872 32.500 -0.173 0.000 1.099 246 K HN 0.511 nan 8.250 nan 0.000 0.448 247 T N 0.699 115.347 114.554 0.158 0.000 2.669 247 T HA 0.430 4.780 4.350 0.000 0.000 0.283 247 T C -1.247 173.478 174.700 0.041 0.000 1.019 247 T CA -0.536 61.645 62.100 0.136 0.000 1.039 247 T CB 1.369 70.351 68.868 0.189 0.000 1.374 247 T HN 0.669 nan 8.240 nan 0.000 0.523 248 T N 1.494 116.057 114.554 0.014 0.000 2.786 248 T HA 0.741 5.091 4.350 0.000 0.000 0.283 248 T C -1.319 173.350 174.700 -0.051 0.000 0.992 248 T CA -0.654 61.445 62.100 -0.001 0.000 0.954 248 T CB 0.700 69.564 68.868 -0.005 0.000 0.934 248 T HN 0.284 nan 8.240 nan 0.000 0.440 249 L N 3.316 124.514 121.223 -0.041 0.000 2.406 249 L HA 0.601 4.941 4.340 0.000 0.000 0.272 249 L C 0.501 177.331 176.870 -0.066 0.000 0.980 249 L CA 0.100 54.844 54.840 -0.160 0.000 0.831 249 L CB 1.986 43.763 42.059 -0.469 0.000 1.253 249 L HN 0.997 nan 8.230 nan 0.000 0.406 250 S N 1.539 117.197 115.700 -0.070 0.000 3.695 250 S HA -0.193 4.277 4.470 0.000 0.000 0.310 250 S C 0.728 175.335 174.600 0.011 0.000 1.166 250 S CA 0.842 59.029 58.200 -0.022 0.000 0.882 250 S CB -1.393 61.809 63.200 0.004 0.000 0.949 250 S HN 0.822 nan 8.310 nan 0.000 0.540 251 S N -0.702 115.000 115.700 0.003 0.000 3.635 251 S HA -0.215 4.255 4.470 0.000 0.000 0.328 251 S C 0.199 174.824 174.600 0.043 0.000 1.135 251 S CA 1.748 59.959 58.200 0.019 0.000 0.942 251 S CB -0.641 62.573 63.200 0.022 0.000 0.930 251 S HN 0.863 nan 8.310 nan 0.000 0.512 252 R N -0.072 120.461 120.500 0.054 0.000 2.734 252 R HA 0.441 4.781 4.340 0.000 0.000 0.271 252 R C -3.161 173.192 176.300 0.088 0.000 1.021 252 R CA -2.215 53.938 56.100 0.087 0.000 0.893 252 R CB 1.119 31.494 30.300 0.126 0.000 1.244 252 R HN -0.010 nan 8.270 nan 0.000 0.464 253 P HA 0.038 nan 4.420 nan 0.000 0.268 253 P C -1.137 176.197 177.300 0.055 0.000 1.204 253 P CA 0.273 63.361 63.100 -0.019 0.000 0.768 253 P CB 0.443 32.093 31.700 -0.083 0.000 0.842 254 F N 4.277 124.083 119.950 -0.240 0.000 2.539 254 F HA 0.419 4.947 4.527 0.000 0.000 0.328 254 F C -1.251 174.500 175.800 -0.082 0.000 1.148 254 F CA -1.008 56.942 58.000 -0.084 0.000 0.940 254 F CB 1.051 40.012 39.000 -0.065 0.000 1.194 254 F HN 0.170 nan 8.300 nan 0.000 0.438 255 Y N 5.406 125.527 120.300 -0.300 0.000 2.342 255 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 255 Y C -0.458 175.321 175.900 -0.201 0.000 1.067 255 Y CA -0.698 57.316 58.100 -0.143 0.000 1.128 255 Y CB 0.923 39.285 38.460 -0.164 0.000 1.200 255 Y HN 0.738 nan 8.280 nan 0.000 0.464 256 W N 1.872 123.072 121.300 -0.168 0.000 2.937 256 W HA 0.599 5.259 4.660 0.000 0.000 0.360 256 W C -2.397 174.186 176.519 0.106 0.000 1.215 256 W CA -1.562 55.767 57.345 -0.026 0.000 1.183 256 W CB 0.648 30.122 29.460 0.024 0.000 1.458 256 W HN 0.670 nan 8.180 nan 0.000 0.574 257 C N 3.728 123.040 119.300 0.021 0.000 2.303 257 C HA 0.499 4.960 4.460 0.000 0.000 0.326 257 C C -0.994 173.877 174.990 -0.199 0.000 1.285 257 C CA -1.908 57.024 59.018 -0.143 0.000 1.675 257 C CB 1.134 28.987 27.740 0.189 0.000 2.289 257 C HN 0.541 nan 8.230 nan 0.000 0.512 258 P HA 0.066 nan 4.420 nan 0.000 0.219 258 P C 1.112 178.466 177.300 0.090 0.000 1.150 258 P CA 1.285 64.365 63.100 -0.033 0.000 0.814 258 P CB 0.166 31.816 31.700 -0.084 0.000 0.787 259 G N -2.661 106.177 108.800 0.062 0.000 3.337 259 G HA2 0.010 3.970 3.960 0.000 0.000 0.246 259 G HA3 0.010 3.970 3.960 0.000 0.000 0.246 259 G C 0.935 175.916 174.900 0.135 0.000 1.131 259 G CA 0.107 45.291 45.100 0.141 0.000 0.773 259 G HN 0.282 nan 8.290 nan 0.000 0.544 260 C N -1.028 118.276 119.300 0.006 0.000 3.449 260 C HA 0.443 4.903 4.460 0.000 0.000 0.404 260 C C 0.494 175.299 174.990 -0.310 0.000 1.383 260 C CA 0.007 58.986 59.018 -0.065 0.000 1.936 260 C CB -0.063 27.684 27.740 0.012 0.000 2.738 260 C HN 0.344 nan 8.230 nan 0.000 0.663 261 Q N 0.184 119.757 119.800 -0.378 0.000 2.330 261 Q HA 0.547 4.887 4.340 0.000 0.000 0.269 261 Q C -1.123 174.573 176.000 -0.507 0.000 1.022 261 Q CA 0.023 55.642 55.803 -0.307 0.000 0.796 261 Q CB 1.567 30.419 28.738 0.190 0.000 1.271 261 Q HN 0.666 nan 8.270 nan 0.000 0.450 262 H N 0.000 119.198 119.070 0.214 0.000 2.539 262 H HA 0.000 4.556 4.556 0.000 0.000 0.296 262 H CA 0.000 56.170 56.048 0.203 0.000 1.023 262 H CB 0.000 29.857 29.762 0.159 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496