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 2fhg_1_Q DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.245 nan 4.420 nan 0.000 0.219 9 P C 1.499 178.806 177.300 0.013 0.000 1.153 9 P CA 1.862 64.965 63.100 0.004 0.000 0.865 9 P CB 0.199 31.902 31.700 0.006 0.000 0.788 10 E N -0.780 119.431 120.200 0.018 0.000 2.015 10 E HA -0.224 4.126 4.350 0.000 0.000 0.191 10 E C 2.233 178.852 176.600 0.032 0.000 0.991 10 E CA 0.863 57.280 56.400 0.028 0.000 0.802 10 E CB -0.396 29.319 29.700 0.025 0.000 0.759 10 E HN 0.156 nan 8.360 nan 0.000 0.447 11 Q N -0.046 119.768 119.800 0.023 0.000 2.124 11 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 11 Q C 2.071 178.083 176.000 0.019 0.000 0.977 11 Q CA 1.254 57.071 55.803 0.023 0.000 0.850 11 Q CB -0.144 28.603 28.738 0.016 0.000 0.901 11 Q HN 0.363 nan 8.270 nan 0.000 0.429 12 A N 0.901 123.726 122.820 0.007 0.000 1.892 12 A HA -0.237 4.083 4.320 0.000 0.000 0.218 12 A C 2.013 179.589 177.584 -0.013 0.000 1.188 12 A CA 1.820 53.851 52.037 -0.010 0.000 0.631 12 A CB -0.542 18.445 19.000 -0.022 0.000 0.822 12 A HN 0.367 nan 8.150 nan 0.000 0.447 13 M N -1.088 118.519 119.600 0.010 0.000 2.213 13 M HA -0.102 4.378 4.480 0.000 0.000 0.263 13 M C 2.165 178.543 176.300 0.130 0.000 1.062 13 M CA 1.647 56.977 55.300 0.049 0.000 1.105 13 M CB -1.238 31.432 32.600 0.117 0.000 1.385 13 M HN 0.587 nan 8.290 nan 0.000 0.417 14 R N 0.523 121.084 120.500 0.101 0.000 2.081 14 R HA -0.148 4.193 4.340 0.000 0.000 0.235 14 R C 1.974 178.329 176.300 0.092 0.000 1.131 14 R CA 1.516 57.681 56.100 0.109 0.000 0.960 14 R CB -0.035 30.308 30.300 0.071 0.000 0.856 14 R HN 0.431 nan 8.270 nan 0.000 0.436 15 E N -0.197 120.032 120.200 0.049 0.000 2.085 15 E HA -0.209 4.141 4.350 0.000 0.000 0.194 15 E C 2.144 178.758 176.600 0.024 0.000 0.994 15 E CA 1.021 57.436 56.400 0.025 0.000 0.801 15 E CB 0.039 29.740 29.700 0.001 0.000 0.743 15 E HN 0.304 nan 8.360 nan 0.000 0.453 16 R N 0.595 121.100 120.500 0.010 0.000 2.082 16 R HA -0.082 4.258 4.340 0.000 0.000 0.234 16 R C 2.521 178.920 176.300 0.166 0.000 1.136 16 R CA 1.061 57.151 56.100 -0.018 0.000 0.935 16 R CB -1.161 28.944 30.300 -0.326 0.000 0.842 16 R HN 0.053 nan 8.270 nan 0.000 0.430 17 S N 1.416 117.343 115.700 0.377 0.000 2.389 17 S HA -0.207 4.263 4.470 0.000 0.000 0.229 17 S C 1.776 176.398 174.600 0.036 0.000 1.048 17 S CA 1.450 59.884 58.200 0.391 0.000 1.117 17 S CB -0.268 63.178 63.200 0.411 0.000 1.020 17 S HN 0.319 nan 8.310 nan 0.000 0.430 18 E N 0.864 121.100 120.200 0.060 0.000 2.045 18 E HA -0.234 4.116 4.350 0.000 0.000 0.212 18 E C 2.129 178.700 176.600 -0.049 0.000 1.039 18 E CA 1.443 57.846 56.400 0.005 0.000 0.860 18 E CB -0.784 28.929 29.700 0.022 0.000 0.776 18 E HN 0.459 nan 8.360 nan 0.000 0.467 19 L N 0.289 121.491 121.223 -0.035 0.000 2.021 19 L HA -0.298 4.042 4.340 0.000 0.000 0.215 19 L C 2.362 179.179 176.870 -0.089 0.000 1.074 19 L CA 2.245 57.058 54.840 -0.044 0.000 0.760 19 L CB -0.351 41.693 42.059 -0.025 0.000 0.889 19 L HN 0.157 nan 8.230 nan 0.000 0.433 20 A N -0.322 122.397 122.820 -0.167 0.000 1.835 20 A HA -0.257 4.063 4.320 0.000 0.000 0.215 20 A C 2.408 179.774 177.584 -0.363 0.000 1.199 20 A CA 1.703 53.556 52.037 -0.307 0.000 0.615 20 A CB -0.882 17.767 19.000 -0.585 0.000 0.838 20 A HN 0.481 nan 8.150 nan 0.000 0.444 21 R N 0.376 120.569 120.500 -0.511 0.000 2.153 21 R HA -0.219 4.121 4.340 0.000 0.000 0.252 21 R C 1.990 178.236 176.300 -0.089 0.000 1.158 21 R CA 2.305 58.264 56.100 -0.234 0.000 0.975 21 R CB -0.490 29.752 30.300 -0.097 0.000 0.871 21 R HN 0.650 nan 8.270 nan 0.000 0.450 22 K N -1.189 119.164 120.400 -0.079 0.000 1.973 22 K HA -0.087 4.233 4.320 0.000 0.000 0.212 22 K C 2.158 178.744 176.600 -0.023 0.000 1.047 22 K CA 1.414 57.681 56.287 -0.034 0.000 0.937 22 K CB -0.612 31.872 32.500 -0.026 0.000 0.721 22 K HN 0.363 nan 8.250 nan 0.000 0.440 23 G N 2.508 111.290 108.800 -0.030 0.000 2.556 23 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 23 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 23 G C 1.467 176.377 174.900 0.016 0.000 1.156 23 G CA 1.250 46.347 45.100 -0.005 0.000 0.766 23 G HN 0.113 nan 8.290 nan 0.000 0.583 24 I N 1.979 122.553 120.570 0.007 0.000 2.113 24 I HA -0.263 3.907 4.170 0.000 0.000 0.242 24 I C 3.282 179.418 176.117 0.032 0.000 1.064 24 I CA 1.628 62.948 61.300 0.033 0.000 1.320 24 I CB -1.661 36.362 38.000 0.039 0.000 1.028 24 I HN 0.292 nan 8.210 nan 0.000 0.406 25 A N 2.010 124.843 122.820 0.021 0.000 1.865 25 A HA -0.228 4.092 4.320 0.000 0.000 0.217 25 A C 2.412 180.012 177.584 0.025 0.000 1.191 25 A CA 2.105 54.156 52.037 0.023 0.000 0.623 25 A CB -0.821 18.189 19.000 0.017 0.000 0.826 25 A HN 0.593 nan 8.150 nan 0.000 0.444 26 R N -0.297 120.217 120.500 0.023 0.000 2.328 26 R HA 0.247 4.587 4.340 0.000 0.000 0.207 26 R C 0.819 177.141 176.300 0.036 0.000 1.056 26 R CA 0.734 56.849 56.100 0.025 0.000 1.016 26 R CB -0.559 29.753 30.300 0.020 0.000 0.872 26 R HN 0.400 nan 8.270 nan 0.000 0.471 27 A N 1.648 124.495 122.820 0.046 0.000 2.252 27 A HA 0.363 4.683 4.320 0.000 0.000 0.305 27 A C -0.365 177.253 177.584 0.056 0.000 1.097 27 A CA -0.827 51.248 52.037 0.065 0.000 0.849 27 A CB 0.642 19.697 19.000 0.091 0.000 1.142 27 A HN 0.263 nan 8.150 nan 0.000 0.499 28 K N 0.266 120.705 120.400 0.066 0.000 2.156 28 K HA 0.327 4.647 4.320 0.000 0.000 0.242 28 K C -0.247 176.377 176.600 0.040 0.000 1.033 28 K CA -0.013 56.306 56.287 0.053 0.000 0.878 28 K CB 0.174 32.712 32.500 0.063 0.000 1.057 28 K HN 0.525 nan 8.250 nan 0.000 0.505 29 S N 0.437 116.157 115.700 0.034 0.000 2.541 29 S HA 0.402 4.872 4.470 0.000 0.000 0.283 29 S C -0.606 174.010 174.600 0.026 0.000 1.196 29 S CA -0.908 57.309 58.200 0.028 0.000 1.062 29 S CB 1.347 64.564 63.200 0.029 0.000 1.009 29 S HN 0.299 nan 8.310 nan 0.000 0.502 30 V N 3.154 123.079 119.914 0.018 0.000 2.686 30 V HA 0.607 4.727 4.120 0.000 0.000 0.306 30 V C -0.807 175.313 176.094 0.044 0.000 1.065 30 V CA -0.617 61.697 62.300 0.023 0.000 0.894 30 V CB 1.937 33.743 31.823 -0.027 0.000 1.004 30 V HN 0.666 nan 8.190 nan 0.000 0.424 31 V N 2.826 122.784 119.914 0.073 0.000 2.760 31 V HA 0.949 5.069 4.120 0.000 0.000 0.309 31 V C -0.115 176.037 176.094 0.097 0.000 1.077 31 V CA -0.402 61.948 62.300 0.083 0.000 0.910 31 V CB 2.048 33.912 31.823 0.068 0.000 1.008 31 V HN 1.100 nan 8.190 nan 0.000 0.424 32 A N 4.562 127.424 122.820 0.068 0.000 2.435 32 A HA 1.054 5.374 4.320 0.000 0.000 0.304 32 A C -1.430 176.148 177.584 -0.010 0.000 1.064 32 A CA -0.530 51.469 52.037 -0.063 0.000 0.727 32 A CB 1.835 20.702 19.000 -0.222 0.000 1.284 32 A HN 1.288 nan 8.150 nan 0.000 0.415 33 L N -1.514 119.692 121.223 -0.028 0.000 2.479 33 L HA 0.956 5.296 4.340 0.000 0.000 0.255 33 L C -0.145 176.815 176.870 0.150 0.000 1.026 33 L CA -0.982 53.932 54.840 0.124 0.000 0.842 33 L CB 1.143 43.331 42.059 0.214 0.000 1.444 33 L HN 1.055 nan 8.230 nan 0.000 0.409 34 A N 0.865 123.841 122.820 0.259 0.000 2.320 34 A HA 0.704 5.024 4.320 0.000 0.000 0.287 34 A C -0.859 176.905 177.584 0.301 0.000 1.181 34 A CA -0.166 52.015 52.037 0.240 0.000 0.831 34 A CB -0.237 18.901 19.000 0.230 0.000 1.102 34 A HN 1.060 nan 8.150 nan 0.000 0.513 35 Y N 0.059 120.398 120.300 0.066 0.000 2.693 35 Y HA 0.661 5.211 4.550 0.000 0.000 0.331 35 Y C 1.093 177.002 175.900 0.014 0.000 1.092 35 Y CA -0.437 57.672 58.100 0.016 0.000 1.131 35 Y CB 0.853 39.311 38.460 -0.003 0.000 1.318 35 Y HN 0.685 nan 8.280 nan 0.000 0.510 36 A N 1.103 123.867 122.820 -0.093 0.000 1.881 36 A HA -0.174 4.146 4.320 0.000 0.000 0.219 36 A C 1.938 179.273 177.584 -0.416 0.000 1.215 36 A CA 2.728 54.662 52.037 -0.172 0.000 0.648 36 A CB -1.829 17.185 19.000 0.023 0.000 0.832 36 A HN 1.293 nan 8.150 nan 0.000 0.455 37 G N -2.744 105.545 108.800 -0.853 0.000 2.985 37 G HA2 0.456 4.416 3.960 0.000 0.000 0.209 37 G HA3 0.456 4.416 3.960 0.000 0.000 0.209 37 G C 0.729 175.275 174.900 -0.590 0.000 1.165 37 G CA 0.866 45.632 45.100 -0.558 0.000 0.776 37 G HN 1.544 nan 8.290 nan 0.000 0.541 38 G N -1.267 106.999 108.800 -0.890 0.000 2.350 38 G HA2 0.217 4.177 3.960 0.000 0.000 0.085 38 G HA3 0.217 4.177 3.960 0.000 0.000 0.085 38 G C -1.499 173.290 174.900 -0.186 0.000 1.159 38 G CA 0.063 44.958 45.100 -0.342 0.000 1.146 38 G HN 0.587 nan 8.290 nan 0.000 0.449 39 V N 0.966 120.926 119.914 0.076 0.000 2.604 39 V HA 0.723 4.843 4.120 0.000 0.000 0.305 39 V C -0.586 175.568 176.094 0.100 0.000 1.043 39 V CA -0.570 61.773 62.300 0.072 0.000 0.888 39 V CB 1.577 33.329 31.823 -0.118 0.000 0.995 39 V HN 0.912 nan 8.190 nan 0.000 0.429 40 L N 4.660 125.890 121.223 0.011 0.000 2.282 40 L HA 0.687 5.027 4.340 0.000 0.000 0.288 40 L C -1.286 175.449 176.870 -0.226 0.000 1.033 40 L CA 0.270 55.075 54.840 -0.058 0.000 0.807 40 L CB 0.934 42.939 42.059 -0.090 0.000 1.209 40 L HN 0.468 nan 8.230 nan 0.000 0.423 41 F N 4.988 125.012 119.950 0.123 0.000 2.426 41 F HA 0.667 5.194 4.527 0.000 0.000 0.348 41 F C -0.333 175.509 175.800 0.070 0.000 1.124 41 F CA -0.577 57.489 58.000 0.109 0.000 1.008 41 F CB 1.883 40.982 39.000 0.165 0.000 1.139 41 F HN 0.127 nan 8.300 nan 0.000 0.452 42 V N 2.817 122.862 119.914 0.218 0.000 2.668 42 V HA 0.881 5.001 4.120 0.000 0.000 0.304 42 V C -0.835 175.324 176.094 0.109 0.000 1.071 42 V CA -0.847 61.531 62.300 0.130 0.000 0.894 42 V CB 1.696 33.558 31.823 0.065 0.000 1.008 42 V HN 0.892 nan 8.190 nan 0.000 0.425 43 A N 3.483 126.359 122.820 0.092 0.000 2.549 43 A HA 0.793 5.114 4.320 0.000 0.000 0.297 43 A C -0.567 177.053 177.584 0.060 0.000 1.061 43 A CA -0.755 51.323 52.037 0.069 0.000 0.690 43 A CB 1.444 20.481 19.000 0.062 0.000 1.287 43 A HN 0.969 nan 8.150 nan 0.000 0.402 44 E N 1.011 121.241 120.200 0.049 0.000 2.324 44 E HA 0.402 4.752 4.350 0.000 0.000 0.271 44 E C -0.573 176.060 176.600 0.055 0.000 1.028 44 E CA -0.265 56.163 56.400 0.045 0.000 0.890 44 E CB 0.621 30.342 29.700 0.036 0.000 1.004 44 E HN 0.470 nan 8.360 nan 0.000 0.431 45 N N 3.977 122.709 118.700 0.053 0.000 2.655 45 N HA 0.155 4.895 4.740 0.000 0.000 0.277 45 N C -2.319 173.215 175.510 0.041 0.000 1.177 45 N CA -1.683 51.402 53.050 0.059 0.000 0.882 45 N CB 1.665 40.202 38.487 0.084 0.000 1.481 45 N HN 0.208 nan 8.380 nan 0.000 0.547 46 P HA -0.053 nan 4.420 nan 0.000 0.217 46 P C 0.478 177.784 177.300 0.010 0.000 1.151 46 P CA 0.520 63.630 63.100 0.016 0.000 0.828 46 P CB 0.149 31.856 31.700 0.011 0.000 0.788 47 S N 0.259 115.962 115.700 0.004 0.000 2.566 47 S HA -0.012 4.459 4.470 0.000 0.000 0.280 47 S C 1.510 176.112 174.600 0.004 0.000 1.343 47 S CA -0.209 57.983 58.200 -0.012 0.000 1.036 47 S CB 0.492 63.666 63.200 -0.044 0.000 0.866 47 S HN 0.174 nan 8.310 nan 0.000 0.526 48 R N 1.471 121.969 120.500 -0.004 0.000 2.206 48 R HA 0.182 4.522 4.340 0.000 0.000 0.198 48 R C 1.765 178.075 176.300 0.016 0.000 0.986 48 R CA 0.891 56.996 56.100 0.008 0.000 1.029 48 R CB -0.318 29.984 30.300 0.003 0.000 0.966 48 R HN 0.597 nan 8.270 nan 0.000 0.487 49 S N 0.803 116.503 115.700 -0.000 0.000 2.599 49 S HA 0.255 4.725 4.470 0.000 0.000 0.236 49 S C 0.717 175.329 174.600 0.020 0.000 1.077 49 S CA -0.583 57.622 58.200 0.010 0.000 0.906 49 S CB -0.023 63.170 63.200 -0.012 0.000 0.804 49 S HN 0.087 nan 8.310 nan 0.000 0.497 50 L N 2.958 124.148 121.223 -0.055 0.000 2.433 50 L HA 0.362 4.703 4.340 0.000 0.000 0.284 50 L C -0.272 176.695 176.870 0.160 0.000 1.120 50 L CA -0.087 54.681 54.840 -0.120 0.000 0.879 50 L CB -0.047 41.673 42.059 -0.565 0.000 1.232 50 L HN 0.278 nan 8.230 nan 0.000 0.454 51 Q N 2.723 122.738 119.800 0.359 0.000 2.241 51 Q HA 0.256 4.596 4.340 0.000 0.000 0.254 51 Q C 0.169 176.485 176.000 0.525 0.000 0.917 51 Q CA -0.463 55.554 55.803 0.356 0.000 0.919 51 Q CB 2.028 30.927 28.738 0.268 0.000 1.237 51 Q HN 0.434 nan 8.270 nan 0.000 0.434 52 K N 1.455 122.081 120.400 0.375 0.000 2.358 52 K HA 0.283 4.603 4.320 0.000 0.000 0.197 52 K C -0.146 176.510 176.600 0.094 0.000 1.025 52 K CA 0.300 56.743 56.287 0.261 0.000 1.104 52 K CB 0.633 33.189 32.500 0.095 0.000 0.855 52 K HN 0.447 nan 8.250 nan 0.000 0.531 53 I N 0.098 120.760 120.570 0.154 0.000 2.545 53 I HA 0.235 4.405 4.170 0.000 0.000 0.292 53 I C -0.629 175.588 176.117 0.165 0.000 1.040 53 I CA -0.712 60.624 61.300 0.059 0.000 1.068 53 I CB 2.233 40.257 38.000 0.041 0.000 1.251 53 I HN -0.160 nan 8.210 nan 0.000 0.424 54 S N 3.567 119.294 115.700 0.046 0.000 2.588 54 S HA 0.322 4.792 4.470 0.000 0.000 0.269 54 S C -1.247 172.998 174.600 -0.592 0.000 1.157 54 S CA -0.685 57.477 58.200 -0.063 0.000 0.824 54 S CB 1.747 64.962 63.200 0.024 0.000 1.126 54 S HN 0.679 nan 8.310 nan 0.000 0.464 55 E N 1.651 121.341 120.200 -0.850 0.000 2.366 55 E HA 0.363 4.713 4.350 0.000 0.000 0.266 55 E C 0.060 176.489 176.600 -0.285 0.000 1.051 55 E CA -0.233 55.660 56.400 -0.846 0.000 0.884 55 E CB 0.558 29.956 29.700 -0.502 0.000 1.006 55 E HN 0.617 nan 8.360 nan 0.000 0.417 56 L N 2.646 123.787 121.223 -0.137 0.000 2.777 56 L HA 0.285 4.625 4.340 0.000 0.000 0.172 56 L C -0.031 176.926 176.870 0.145 0.000 1.179 56 L CA -0.193 54.667 54.840 0.033 0.000 0.859 56 L CB 0.284 42.422 42.059 0.130 0.000 1.269 56 L HN 0.558 nan 8.230 nan 0.000 0.511 57 Y N -0.001 120.288 120.300 -0.018 0.000 2.638 57 Y HA 0.188 4.738 4.550 0.000 0.000 0.339 57 Y C 0.537 176.439 175.900 0.003 0.000 1.084 57 Y CA -1.182 56.914 58.100 -0.007 0.000 1.068 57 Y CB 1.168 39.629 38.460 0.001 0.000 1.294 57 Y HN 0.081 nan 8.280 nan 0.000 0.480 58 D N 0.626 120.791 120.400 -0.392 0.000 3.000 58 D HA -0.271 4.369 4.640 0.000 0.000 0.196 58 D C 0.783 177.067 176.300 -0.028 0.000 1.110 58 D CA 2.137 56.002 54.000 -0.226 0.000 0.873 58 D CB 0.099 40.726 40.800 -0.289 0.000 0.948 58 D HN 0.410 nan 8.370 nan 0.000 0.496 59 R N -0.600 119.932 120.500 0.052 0.000 2.629 59 R HA 0.360 4.700 4.340 0.000 0.000 0.386 59 R C -0.347 176.061 176.300 0.181 0.000 1.071 59 R CA -0.185 55.983 56.100 0.114 0.000 1.104 59 R CB 0.847 31.209 30.300 0.103 0.000 1.370 59 R HN 0.129 nan 8.270 nan 0.000 0.574 60 V N -0.213 119.807 119.914 0.177 0.000 2.623 60 V HA 0.810 4.930 4.120 0.000 0.000 0.304 60 V C -0.666 175.507 176.094 0.133 0.000 1.054 60 V CA -0.656 61.764 62.300 0.201 0.000 0.882 60 V CB 1.908 33.867 31.823 0.226 0.000 1.002 60 V HN 0.345 nan 8.190 nan 0.000 0.424 61 G N 4.572 113.481 108.800 0.180 0.000 2.417 61 G HA2 0.687 4.647 3.960 0.000 0.000 0.334 61 G HA3 0.687 4.647 3.960 0.000 0.000 0.334 61 G C -1.644 173.255 174.900 -0.000 0.000 1.150 61 G CA -0.639 44.459 45.100 -0.004 0.000 0.923 61 G HN 0.821 nan 8.290 nan 0.000 0.485 62 F N 1.330 121.045 119.950 -0.392 0.000 2.507 62 F HA 0.753 5.280 4.527 0.000 0.000 0.325 62 F C -0.185 175.325 175.800 -0.484 0.000 1.116 62 F CA -0.873 56.949 58.000 -0.296 0.000 0.930 62 F CB 2.075 40.973 39.000 -0.169 0.000 1.146 62 F HN 0.717 nan 8.300 nan 0.000 0.447 63 A N 4.455 126.680 122.820 -0.990 0.000 2.459 63 A HA 0.936 5.256 4.320 0.000 0.000 0.296 63 A C -1.750 175.280 177.584 -0.922 0.000 1.039 63 A CA -0.092 51.484 52.037 -0.769 0.000 0.698 63 A CB 1.116 19.899 19.000 -0.362 0.000 1.261 63 A HN 1.575 nan 8.150 nan 0.000 0.405 64 A N 0.680 122.991 122.820 -0.848 0.000 2.556 64 A HA 1.003 5.323 4.320 0.000 0.000 0.294 64 A C -0.412 176.698 177.584 -0.791 0.000 1.091 64 A CA -0.024 51.534 52.037 -0.799 0.000 0.704 64 A CB 1.445 19.941 19.000 -0.841 0.000 1.300 64 A HN 2.548 nan 8.150 nan 0.000 0.406 65 A N -0.203 122.320 122.820 -0.496 0.000 2.401 65 A HA 1.022 5.342 4.320 0.000 0.000 0.310 65 A C 0.316 177.860 177.584 -0.066 0.000 1.075 65 A CA 0.166 52.030 52.037 -0.288 0.000 0.746 65 A CB 1.365 20.298 19.000 -0.111 0.000 1.277 65 A HN 2.841 nan 8.150 nan 0.000 0.425 66 G N 0.378 109.273 108.800 0.157 0.000 2.260 66 G HA2 0.177 4.137 3.960 0.000 0.000 0.250 66 G HA3 0.177 4.137 3.960 0.000 0.000 0.250 66 G C -0.704 174.427 174.900 0.385 0.000 1.340 66 G CA -0.380 44.874 45.100 0.257 0.000 1.056 66 G HN 0.824 nan 8.290 nan 0.000 0.471 67 K N 0.640 121.195 120.400 0.258 0.000 2.378 67 K HA 0.360 4.680 4.320 0.000 0.000 0.288 67 K C 1.230 177.839 176.600 0.015 0.000 1.057 67 K CA -0.223 56.145 56.287 0.135 0.000 0.971 67 K CB 0.115 32.621 32.500 0.010 0.000 0.975 67 K HN 0.422 nan 8.250 nan 0.000 0.475 68 F N 5.638 125.457 119.950 -0.219 0.000 2.025 68 F HA -0.379 4.148 4.527 0.000 0.000 0.297 68 F C 2.115 177.429 175.800 -0.810 0.000 1.132 68 F CA 2.459 59.975 58.000 -0.806 0.000 1.191 68 F CB -0.232 38.545 39.000 -0.371 0.000 0.963 68 F HN 0.783 nan 8.300 nan 0.000 0.481 69 N N 0.393 118.957 118.700 -0.228 0.000 2.334 69 N HA -0.247 4.494 4.740 0.000 0.000 0.187 69 N C 1.303 176.614 175.510 -0.333 0.000 1.016 69 N CA 1.966 54.877 53.050 -0.232 0.000 0.879 69 N CB -0.735 37.719 38.487 -0.054 0.000 0.965 69 N HN 0.609 nan 8.380 nan 0.000 0.438 70 E N -0.001 119.972 120.200 -0.378 0.000 2.075 70 E HA -0.046 4.304 4.350 0.000 0.000 0.190 70 E C 1.746 178.345 176.600 -0.001 0.000 0.969 70 E CA 0.906 57.115 56.400 -0.318 0.000 0.815 70 E CB -0.287 29.059 29.700 -0.590 0.000 0.776 70 E HN 0.572 nan 8.360 nan 0.000 0.457 71 F N 1.255 121.194 119.950 -0.019 0.000 2.367 71 F HA 0.094 4.621 4.527 0.000 0.000 0.298 71 F C 1.639 177.394 175.800 -0.075 0.000 1.094 71 F CA 0.843 58.880 58.000 0.063 0.000 1.409 71 F CB -0.503 38.564 39.000 0.112 0.000 1.064 71 F HN -0.134 nan 8.300 nan 0.000 0.528 72 D N 0.644 120.644 120.400 -0.667 0.000 2.144 72 D HA -0.224 4.416 4.640 0.000 0.000 0.200 72 D C 2.134 178.286 176.300 -0.246 0.000 0.978 72 D CA 1.336 54.998 54.000 -0.563 0.000 0.833 72 D CB -0.402 39.769 40.800 -1.049 0.000 0.961 72 D HN 0.255 nan 8.370 nan 0.000 0.470 73 N N 0.219 118.824 118.700 -0.158 0.000 2.007 73 N HA -0.166 4.574 4.740 0.000 0.000 0.197 73 N C 2.092 177.627 175.510 0.041 0.000 1.050 73 N CA 1.233 54.275 53.050 -0.015 0.000 0.856 73 N CB -0.396 38.143 38.487 0.086 0.000 1.050 73 N HN 0.275 nan 8.380 nan 0.000 0.423 74 L N 1.006 122.316 121.223 0.146 0.000 2.043 74 L HA -0.181 4.159 4.340 0.000 0.000 0.212 74 L C 2.865 179.817 176.870 0.137 0.000 1.075 74 L CA 1.231 56.221 54.840 0.249 0.000 0.752 74 L CB -0.500 41.791 42.059 0.386 0.000 0.891 74 L HN 0.272 nan 8.230 nan 0.000 0.432 75 R N 0.356 120.733 120.500 -0.206 0.000 2.096 75 R HA -0.202 4.138 4.340 0.000 0.000 0.240 75 R C 2.512 178.638 176.300 -0.291 0.000 1.139 75 R CA 1.716 57.392 56.100 -0.706 0.000 0.952 75 R CB -0.099 29.720 30.300 -0.802 0.000 0.854 75 R HN 0.314 nan 8.270 nan 0.000 0.436 76 R N -0.712 119.696 120.500 -0.153 0.000 2.070 76 R HA -0.093 4.247 4.340 0.000 0.000 0.232 76 R C 2.475 178.755 176.300 -0.034 0.000 1.138 76 R CA 1.436 57.490 56.100 -0.077 0.000 0.936 76 R CB -0.898 29.372 30.300 -0.049 0.000 0.839 76 R HN 0.419 nan 8.270 nan 0.000 0.429 77 G N 0.444 109.238 108.800 -0.010 0.000 2.547 77 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 77 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 77 G C 1.492 176.382 174.900 -0.016 0.000 1.140 77 G CA 1.324 46.420 45.100 -0.006 0.000 0.760 77 G HN 0.501 nan 8.290 nan 0.000 0.583 78 G N 1.117 109.906 108.800 -0.019 0.000 2.511 78 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 78 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 78 G C 1.780 176.712 174.900 0.054 0.000 1.218 78 G CA 0.946 46.041 45.100 -0.009 0.000 0.788 78 G HN 0.451 nan 8.290 nan 0.000 0.560 79 I N 0.179 120.761 120.570 0.018 0.000 2.194 79 I HA -0.255 3.915 4.170 0.000 0.000 0.246 79 I C 3.039 179.171 176.117 0.025 0.000 1.093 79 I CA 1.179 62.494 61.300 0.025 0.000 1.355 79 I CB -0.330 37.666 38.000 -0.008 0.000 1.046 79 I HN 0.161 nan 8.210 nan 0.000 0.413 80 Q N 0.468 120.281 119.800 0.022 0.000 2.014 80 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 80 Q C 2.215 178.240 176.000 0.042 0.000 0.993 80 Q CA 2.139 57.958 55.803 0.027 0.000 0.850 80 Q CB -0.693 28.063 28.738 0.029 0.000 0.916 80 Q HN 0.497 nan 8.270 nan 0.000 0.417 81 F N 0.814 120.712 119.950 -0.085 0.000 2.069 81 F HA -0.208 4.319 4.527 0.000 0.000 0.298 81 F C 2.092 177.826 175.800 -0.109 0.000 1.113 81 F CA 1.613 59.552 58.000 -0.102 0.000 1.214 81 F CB -0.744 38.165 39.000 -0.152 0.000 0.978 81 F HN 0.079 nan 8.300 nan 0.000 0.474 82 A N 0.552 123.195 122.820 -0.295 0.000 1.842 82 A HA -0.263 4.057 4.320 0.000 0.000 0.217 82 A C 2.159 179.441 177.584 -0.503 0.000 1.206 82 A CA 2.143 53.880 52.037 -0.499 0.000 0.630 82 A CB -1.433 17.442 19.000 -0.207 0.000 0.839 82 A HN 0.504 nan 8.150 nan 0.000 0.447 83 D N -0.782 119.531 120.400 -0.145 0.000 2.157 83 D HA -0.161 4.479 4.640 0.000 0.000 0.191 83 D C 2.065 178.330 176.300 -0.059 0.000 1.004 83 D CA 2.133 56.148 54.000 0.025 0.000 0.854 83 D CB -0.683 40.155 40.800 0.063 0.000 0.936 83 D HN 0.478 nan 8.370 nan 0.000 0.446 84 T N 1.081 115.564 114.554 -0.119 0.000 2.622 84 T HA -0.178 4.172 4.350 0.000 0.000 0.266 84 T C 1.973 176.580 174.700 -0.156 0.000 1.047 84 T CA 0.883 62.931 62.100 -0.087 0.000 1.159 84 T CB -0.077 68.738 68.868 -0.088 0.000 0.863 84 T HN 0.035 nan 8.240 nan 0.000 0.422 85 R N 0.767 121.049 120.500 -0.363 0.000 2.113 85 R HA -0.097 4.243 4.340 0.000 0.000 0.244 85 R C 2.708 178.905 176.300 -0.172 0.000 1.142 85 R CA 1.946 57.840 56.100 -0.342 0.000 0.953 85 R CB -1.251 28.623 30.300 -0.710 0.000 0.860 85 R HN 0.534 nan 8.270 nan 0.000 0.438 86 G N -1.188 107.472 108.800 -0.235 0.000 2.443 86 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 86 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 86 G C 1.346 176.305 174.900 0.099 0.000 1.131 86 G CA 0.479 45.551 45.100 -0.047 0.000 0.775 86 G HN 0.398 nan 8.290 nan 0.000 0.547 87 Y N 1.811 122.067 120.300 -0.073 0.000 2.286 87 Y HA 0.290 4.840 4.550 0.000 0.000 0.293 87 Y C 2.750 178.564 175.900 -0.143 0.000 1.124 87 Y CA 0.472 58.530 58.100 -0.071 0.000 1.178 87 Y CB -0.383 38.037 38.460 -0.067 0.000 1.010 87 Y HN 0.221 nan 8.280 nan 0.000 0.536 88 A N -0.617 122.015 122.820 -0.313 0.000 1.877 88 A HA -0.124 4.196 4.320 0.000 0.000 0.216 88 A C 1.427 178.576 177.584 -0.724 0.000 1.186 88 A CA 2.102 53.748 52.037 -0.652 0.000 0.620 88 A CB -0.847 17.653 19.000 -0.833 0.000 0.822 88 A HN 0.531 nan 8.150 nan 0.000 0.443 89 Y N -2.096 118.135 120.300 -0.116 0.000 2.893 89 Y HA 0.501 5.051 4.550 0.000 0.000 0.195 89 Y C 0.448 176.321 175.900 -0.045 0.000 0.964 89 Y CA -0.077 57.974 58.100 -0.081 0.000 1.596 89 Y CB 0.050 38.471 38.460 -0.066 0.000 1.247 89 Y HN 0.302 nan 8.280 nan 0.000 0.464 90 D N -2.005 118.504 120.400 0.180 0.000 2.623 90 D HA 0.300 4.940 4.640 0.000 0.000 0.241 90 D C 0.298 176.687 176.300 0.150 0.000 1.241 90 D CA -0.555 53.524 54.000 0.132 0.000 0.788 90 D CB 1.235 42.104 40.800 0.115 0.000 1.413 90 D HN 0.045 nan 8.370 nan 0.000 0.429 91 R N 0.956 121.577 120.500 0.202 0.000 2.133 91 R HA -0.214 4.126 4.340 0.000 0.000 0.245 91 R C 1.512 177.979 176.300 0.279 0.000 1.137 91 R CA 1.212 57.516 56.100 0.339 0.000 0.947 91 R CB -0.351 30.093 30.300 0.239 0.000 0.865 91 R HN 0.305 nan 8.270 nan 0.000 0.437 92 R N 0.891 121.518 120.500 0.211 0.000 2.341 92 R HA -0.083 4.257 4.340 0.000 0.000 0.213 92 R C 0.245 176.671 176.300 0.210 0.000 1.082 92 R CA 1.097 57.360 56.100 0.272 0.000 1.017 92 R CB 0.021 30.475 30.300 0.257 0.000 0.860 92 R HN 0.282 nan 8.270 nan 0.000 0.473 93 D N -1.301 119.173 120.400 0.123 0.000 2.402 93 D HA 0.080 4.720 4.640 0.000 0.000 0.216 93 D C -0.560 175.734 176.300 -0.009 0.000 1.128 93 D CA 0.040 54.066 54.000 0.042 0.000 0.833 93 D CB 0.574 41.378 40.800 0.006 0.000 0.971 93 D HN -0.122 nan 8.370 nan 0.000 0.503 94 V N 1.082 120.990 119.914 -0.010 0.000 2.481 94 V HA 0.351 4.471 4.120 0.000 0.000 0.286 94 V C 1.422 177.553 176.094 0.061 0.000 1.042 94 V CA -0.065 62.184 62.300 -0.085 0.000 0.928 94 V CB 1.761 33.382 31.823 -0.337 0.000 0.986 94 V HN 0.237 nan 8.190 nan 0.000 0.462 95 T N -0.620 113.973 114.554 0.065 0.000 2.958 95 T HA 0.305 4.655 4.350 0.000 0.000 0.256 95 T C 1.478 176.258 174.700 0.132 0.000 0.983 95 T CA 1.140 63.306 62.100 0.110 0.000 0.924 95 T CB 0.639 69.551 68.868 0.073 0.000 1.136 95 T HN 1.462 nan 8.240 nan 0.000 0.506 96 G N 2.478 111.347 108.800 0.114 0.000 2.562 96 G HA2 -0.423 3.537 3.960 0.000 0.000 0.241 96 G HA3 -0.423 3.537 3.960 0.000 0.000 0.241 96 G C 1.304 176.177 174.900 -0.044 0.000 1.120 96 G CA 0.749 45.924 45.100 0.126 0.000 0.673 96 G HN 0.609 nan 8.290 nan 0.000 0.519 97 R N 1.029 121.470 120.500 -0.099 0.000 2.105 97 R HA -0.061 4.279 4.340 0.000 0.000 0.239 97 R C 2.566 178.726 176.300 -0.233 0.000 1.135 97 R CA 2.500 58.372 56.100 -0.379 0.000 0.967 97 R CB -0.581 29.664 30.300 -0.092 0.000 0.861 97 R HN 0.732 nan 8.270 nan 0.000 0.442 98 Q N -0.042 119.718 119.800 -0.066 0.000 1.993 98 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 98 Q C 2.259 178.238 176.000 -0.034 0.000 0.984 98 Q CA 1.743 57.544 55.803 -0.002 0.000 0.837 98 Q CB -0.180 28.637 28.738 0.132 0.000 0.902 98 Q HN 0.183 nan 8.270 nan 0.000 0.423 99 L N 0.464 121.709 121.223 0.036 0.000 2.127 99 L HA -0.230 4.110 4.340 0.000 0.000 0.211 99 L C 2.308 179.172 176.870 -0.011 0.000 1.089 99 L CA 1.713 56.547 54.840 -0.009 0.000 0.757 99 L CB -0.858 41.290 42.059 0.149 0.000 0.899 99 L HN 0.202 nan 8.230 nan 0.000 0.434 100 A N -0.334 122.457 122.820 -0.049 0.000 1.865 100 A HA -0.246 4.074 4.320 0.000 0.000 0.217 100 A C 2.235 179.769 177.584 -0.082 0.000 1.191 100 A CA 1.972 53.964 52.037 -0.075 0.000 0.623 100 A CB -0.686 18.050 19.000 -0.439 0.000 0.826 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 N N 0.166 118.773 118.700 -0.154 0.000 2.061 101 N HA -0.164 4.576 4.740 0.000 0.000 0.193 101 N C 1.837 177.247 175.510 -0.166 0.000 1.030 101 N CA 1.895 54.860 53.050 -0.142 0.000 0.856 101 N CB -0.602 37.798 38.487 -0.144 0.000 1.023 101 N HN 0.283 nan 8.380 nan 0.000 0.424 102 V N 0.815 120.566 119.914 -0.272 0.000 2.233 102 V HA -0.249 3.871 4.120 0.000 0.000 0.247 102 V C 1.971 177.899 176.094 -0.277 0.000 1.050 102 V CA 1.568 63.620 62.300 -0.412 0.000 1.010 102 V CB -0.953 30.414 31.823 -0.759 0.000 0.637 102 V HN 0.198 nan 8.190 nan 0.000 0.444 103 Y N 0.876 121.101 120.300 -0.126 0.000 2.151 103 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 103 Y C 2.576 178.429 175.900 -0.078 0.000 1.166 103 Y CA 1.394 59.454 58.100 -0.066 0.000 1.163 103 Y CB -1.227 37.234 38.460 0.001 0.000 0.974 103 Y HN 0.194 nan 8.280 nan 0.000 0.511 104 A N -0.533 122.324 122.820 0.062 0.000 1.902 104 A HA -0.282 4.038 4.320 0.000 0.000 0.217 104 A C 2.155 179.715 177.584 -0.041 0.000 1.181 104 A CA 1.919 53.950 52.037 -0.010 0.000 0.623 104 A CB -0.764 18.212 19.000 -0.039 0.000 0.818 104 A HN 0.406 nan 8.150 nan 0.000 0.443 105 Q N -0.444 119.314 119.800 -0.070 0.000 2.002 105 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 105 Q C 2.220 178.180 176.000 -0.068 0.000 0.988 105 Q CA 2.627 58.381 55.803 -0.081 0.000 0.843 105 Q CB -0.933 27.731 28.738 -0.123 0.000 0.908 105 Q HN 0.635 nan 8.270 nan 0.000 0.420 106 T N 0.870 115.376 114.554 -0.080 0.000 2.622 106 T HA -0.165 4.185 4.350 0.000 0.000 0.266 106 T C 1.808 176.467 174.700 -0.068 0.000 1.047 106 T CA 1.599 63.651 62.100 -0.080 0.000 1.159 106 T CB -0.502 68.318 68.868 -0.080 0.000 0.863 106 T HN 0.205 nan 8.240 nan 0.000 0.422 107 L N 0.698 121.902 121.223 -0.033 0.000 2.042 107 L HA -0.059 4.281 4.340 0.000 0.000 0.210 107 L C 3.027 179.915 176.870 0.030 0.000 1.076 107 L CA 1.355 56.184 54.840 -0.018 0.000 0.749 107 L CB -1.164 40.908 42.059 0.021 0.000 0.893 107 L HN 0.402 nan 8.230 nan 0.000 0.432 108 G N -0.413 108.390 108.800 0.004 0.000 2.491 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 108 G C 1.535 176.484 174.900 0.080 0.000 1.180 108 G CA 1.507 46.624 45.100 0.029 0.000 0.774 108 G HN 0.316 nan 8.290 nan 0.000 0.562 109 T N 1.469 116.039 114.554 0.026 0.000 2.652 109 T HA -0.123 4.227 4.350 0.000 0.000 0.267 109 T C 2.386 177.109 174.700 0.038 0.000 1.039 109 T CA 1.289 63.401 62.100 0.019 0.000 1.153 109 T CB -0.274 68.582 68.868 -0.020 0.000 0.863 109 T HN 0.258 nan 8.240 nan 0.000 0.428 110 I N 0.355 120.932 120.570 0.013 0.000 2.113 110 I HA -0.221 3.949 4.170 0.000 0.000 0.242 110 I C 2.126 178.314 176.117 0.118 0.000 1.064 110 I CA 1.591 62.901 61.300 0.016 0.000 1.320 110 I CB -0.447 37.485 38.000 -0.114 0.000 1.028 110 I HN 0.133 nan 8.210 nan 0.000 0.406 111 F N 1.195 121.163 119.950 0.031 0.000 2.373 111 F HA -0.213 4.314 4.527 0.000 0.000 0.300 111 F C 2.121 177.954 175.800 0.054 0.000 1.080 111 F CA 1.676 59.722 58.000 0.076 0.000 1.417 111 F CB -0.220 38.834 39.000 0.090 0.000 1.070 111 F HN 0.029 nan 8.300 nan 0.000 0.546 112 T N -1.718 112.872 114.554 0.060 0.000 3.111 112 T HA 0.029 4.379 4.350 0.000 0.000 0.236 112 T C 1.511 176.194 174.700 -0.028 0.000 0.984 112 T CA 0.599 62.694 62.100 -0.008 0.000 1.195 112 T CB -0.070 68.827 68.868 0.048 0.000 0.929 112 T HN -0.030 nan 8.240 nan 0.000 0.431 113 E N 1.333 121.532 120.200 -0.001 0.000 2.033 113 E HA 0.090 4.440 4.350 0.000 0.000 0.189 113 E C 0.884 177.484 176.600 -0.001 0.000 0.979 113 E CA 0.651 57.049 56.400 -0.004 0.000 0.802 113 E CB -0.083 29.617 29.700 0.002 0.000 0.763 113 E HN 0.343 nan 8.360 nan 0.000 0.449 114 Q N 0.108 119.917 119.800 0.015 0.000 2.386 114 Q HA 0.063 4.403 4.340 0.000 0.000 0.282 114 Q C 1.008 177.018 176.000 0.017 0.000 1.050 114 Q CA 0.500 56.325 55.803 0.038 0.000 0.918 114 Q CB 0.965 29.759 28.738 0.094 0.000 1.266 114 Q HN 0.236 nan 8.270 nan 0.000 0.423 115 A N 3.648 126.481 122.820 0.021 0.000 1.841 115 A HA -0.143 4.177 4.320 0.000 0.000 0.216 115 A C 0.993 178.574 177.584 -0.006 0.000 1.199 115 A CA 1.510 53.548 52.037 0.000 0.000 0.621 115 A CB -0.036 18.968 19.000 0.006 0.000 0.835 115 A HN 0.565 nan 8.150 nan 0.000 0.445 116 K N 0.989 121.405 120.400 0.026 0.000 2.235 116 K HA 0.350 4.670 4.320 0.000 0.000 0.266 116 K C -3.040 173.623 176.600 0.105 0.000 0.980 116 K CA -2.322 53.984 56.287 0.031 0.000 0.849 116 K CB 1.398 33.911 32.500 0.022 0.000 1.098 116 K HN 0.133 nan 8.250 nan 0.000 0.445 117 P HA 0.053 nan 4.420 nan 0.000 0.274 117 P C -0.633 176.880 177.300 0.355 0.000 1.231 117 P CA -0.257 63.006 63.100 0.271 0.000 0.790 117 P CB 0.254 32.159 31.700 0.342 0.000 0.951 118 Y N 0.639 121.045 120.300 0.176 0.000 2.717 118 Y HA -0.040 4.510 4.550 0.000 0.000 0.330 118 Y C 1.423 177.411 175.900 0.148 0.000 1.217 118 Y CA 0.499 58.687 58.100 0.148 0.000 1.506 118 Y CB -0.212 38.343 38.460 0.158 0.000 1.268 118 Y HN 0.383 nan 8.280 nan 0.000 0.561 119 E N 3.401 123.692 120.200 0.151 0.000 2.028 119 E HA 0.367 4.717 4.350 0.000 0.000 0.275 119 E C -0.859 175.838 176.600 0.162 0.000 1.171 119 E CA -0.338 56.124 56.400 0.104 0.000 1.186 119 E CB 0.019 29.741 29.700 0.035 0.000 1.256 119 E HN 0.408 nan 8.360 nan 0.000 0.474 120 V N -1.376 118.675 119.914 0.227 0.000 3.206 120 V HA 0.614 4.734 4.120 0.000 0.000 0.305 120 V C -0.838 175.356 176.094 0.168 0.000 1.257 120 V CA -1.122 61.306 62.300 0.215 0.000 1.057 120 V CB 2.415 34.415 31.823 0.294 0.000 1.075 120 V HN 0.307 nan 8.190 nan 0.000 0.443 121 E N 0.656 120.894 120.200 0.063 0.000 2.308 121 E HA 0.731 5.081 4.350 0.000 0.000 0.275 121 E C -2.156 174.371 176.600 -0.121 0.000 0.890 121 E CA -0.633 55.770 56.400 0.006 0.000 0.754 121 E CB 2.254 31.967 29.700 0.022 0.000 1.207 121 E HN 0.726 nan 8.360 nan 0.000 0.426 122 L N 2.307 123.434 121.223 -0.160 0.000 2.301 122 L HA 0.663 5.003 4.340 0.000 0.000 0.264 122 L C -1.117 175.598 176.870 -0.258 0.000 1.016 122 L CA -0.757 53.889 54.840 -0.323 0.000 0.821 122 L CB 2.060 43.886 42.059 -0.389 0.000 1.346 122 L HN 0.697 nan 8.230 nan 0.000 0.429 123 C N 1.910 120.997 119.300 -0.354 0.000 2.505 123 C HA 0.799 5.259 4.460 0.000 0.000 0.342 123 C C -1.032 173.907 174.990 -0.085 0.000 1.121 123 C CA -0.515 58.422 59.018 -0.135 0.000 1.306 123 C CB 0.456 28.177 27.740 -0.031 0.000 1.897 123 C HN 0.494 nan 8.230 nan 0.000 0.446 124 V N 5.406 125.380 119.914 0.100 0.000 2.435 124 V HA 0.858 4.978 4.120 0.000 0.000 0.290 124 V C 0.525 176.824 176.094 0.342 0.000 1.030 124 V CA -0.036 62.401 62.300 0.228 0.000 0.881 124 V CB 1.447 33.432 31.823 0.270 0.000 0.983 124 V HN 1.172 nan 8.190 nan 0.000 0.445 125 A N 3.867 126.909 122.820 0.370 0.000 2.359 125 A HA 0.774 5.094 4.320 0.000 0.000 0.303 125 A C -0.650 177.118 177.584 0.308 0.000 1.066 125 A CA -0.575 51.665 52.037 0.339 0.000 0.730 125 A CB 1.374 20.608 19.000 0.390 0.000 1.211 125 A HN 0.843 nan 8.150 nan 0.000 0.439 126 E N 1.391 121.742 120.200 0.253 0.000 2.227 126 E HA 0.644 4.994 4.350 0.000 0.000 0.268 126 E C -1.841 174.864 176.600 0.175 0.000 0.907 126 E CA -0.633 55.905 56.400 0.231 0.000 0.786 126 E CB 2.161 32.010 29.700 0.248 0.000 1.191 126 E HN 0.621 nan 8.360 nan 0.000 0.411 127 V N 3.416 123.438 119.914 0.180 0.000 2.569 127 V HA 0.623 4.743 4.120 0.000 0.000 0.301 127 V C -0.398 175.802 176.094 0.177 0.000 1.044 127 V CA -0.140 62.245 62.300 0.142 0.000 0.874 127 V CB 1.162 33.055 31.823 0.116 0.000 1.002 127 V HN 0.990 nan 8.190 nan 0.000 0.424 128 A N 5.691 128.604 122.820 0.154 0.000 2.641 128 A HA -0.006 4.314 4.320 0.000 0.000 0.228 128 A C 0.455 178.212 177.584 0.288 0.000 1.049 128 A CA 0.780 52.928 52.037 0.185 0.000 0.779 128 A CB -0.470 18.584 19.000 0.091 0.000 0.947 128 A HN 1.029 nan 8.150 nan 0.000 0.498 129 H N 0.024 119.151 119.070 0.096 0.000 2.822 129 H HA 0.019 4.575 4.556 0.000 0.000 0.373 129 H C 1.027 176.448 175.328 0.155 0.000 1.223 129 H CA 0.211 56.332 56.048 0.123 0.000 1.436 129 H CB 0.188 30.014 29.762 0.107 0.000 1.439 129 H HN 0.801 nan 8.280 nan 0.000 0.618 130 Y N 1.816 122.205 120.300 0.148 0.000 1.940 130 Y HA -0.311 4.239 4.550 0.000 0.000 0.250 130 Y C 2.297 178.242 175.900 0.074 0.000 1.132 130 Y CA 2.042 60.193 58.100 0.084 0.000 1.079 130 Y CB -1.011 37.484 38.460 0.058 0.000 0.940 130 Y HN 0.754 nan 8.280 nan 0.000 0.490 131 G N 0.148 108.841 108.800 -0.178 0.000 2.484 131 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 131 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 131 G C 0.559 175.389 174.900 -0.117 0.000 1.219 131 G CA 0.555 45.483 45.100 -0.286 0.000 0.791 131 G HN 0.563 nan 8.290 nan 0.000 0.550 132 E N 1.331 121.514 120.200 -0.029 0.000 2.641 132 E HA 0.033 4.383 4.350 0.000 0.000 0.272 132 E C -0.498 176.097 176.600 -0.008 0.000 0.990 132 E CA 0.823 57.213 56.400 -0.017 0.000 0.971 132 E CB 0.193 29.884 29.700 -0.015 0.000 0.967 132 E HN 0.290 nan 8.360 nan 0.000 0.464 133 T N 2.072 116.616 114.554 -0.016 0.000 2.809 133 T HA 0.624 4.974 4.350 0.000 0.000 0.284 133 T C -0.651 174.046 174.700 -0.005 0.000 0.992 133 T CA -1.039 61.056 62.100 -0.008 0.000 0.957 133 T CB 1.697 70.555 68.868 -0.017 0.000 0.942 133 T HN 0.424 nan 8.240 nan 0.000 0.439 134 K N 1.142 121.546 120.400 0.006 0.000 2.551 134 K HA 0.454 4.774 4.320 0.000 0.000 0.269 134 K C -0.942 175.666 176.600 0.013 0.000 0.949 134 K CA -0.824 55.467 56.287 0.007 0.000 0.849 134 K CB 1.752 34.255 32.500 0.005 0.000 1.411 134 K HN 0.387 nan 8.250 nan 0.000 0.432 135 R N 3.595 124.101 120.500 0.011 0.000 2.446 135 R HA 0.151 4.491 4.340 0.000 0.000 0.325 135 R C -2.053 174.256 176.300 0.015 0.000 0.997 135 R CA -1.268 54.841 56.100 0.014 0.000 1.010 135 R CB -0.096 30.210 30.300 0.010 0.000 0.946 135 R HN 0.533 nan 8.270 nan 0.000 0.422 136 P HA -0.017 nan 4.420 nan 0.000 0.264 136 P C -0.573 176.725 177.300 -0.004 0.000 1.183 136 P CA 0.323 63.436 63.100 0.023 0.000 0.763 136 P CB 0.632 32.341 31.700 0.015 0.000 0.807 137 E N 2.321 122.515 120.200 -0.011 0.000 2.183 137 E HA 0.495 4.845 4.350 0.000 0.000 0.271 137 E C -0.930 175.569 176.600 -0.168 0.000 0.919 137 E CA -0.727 55.598 56.400 -0.124 0.000 0.781 137 E CB 0.859 30.484 29.700 -0.126 0.000 1.140 137 E HN 0.377 nan 8.360 nan 0.000 0.402 138 L N 4.222 125.256 121.223 -0.316 0.000 2.365 138 L HA 0.502 4.842 4.340 0.000 0.000 0.273 138 L C -1.231 175.377 176.870 -0.436 0.000 1.000 138 L CA -0.985 53.712 54.840 -0.238 0.000 0.819 138 L CB 1.115 43.087 42.059 -0.144 0.000 1.284 138 L HN 0.610 nan 8.230 nan 0.000 0.418 139 Y N 1.350 121.652 120.300 0.004 0.000 2.425 139 Y HA 0.513 5.064 4.550 0.000 0.000 0.344 139 Y C -0.132 175.747 175.900 -0.035 0.000 0.969 139 Y CA -0.702 57.390 58.100 -0.014 0.000 1.052 139 Y CB 2.137 40.608 38.460 0.018 0.000 1.215 139 Y HN 0.435 nan 8.280 nan 0.000 0.451 140 R N 3.340 123.894 120.500 0.090 0.000 2.310 140 R HA 0.650 4.990 4.340 0.000 0.000 0.324 140 R C -1.855 174.444 176.300 -0.001 0.000 0.955 140 R CA -0.686 55.419 56.100 0.008 0.000 0.830 140 R CB 0.493 30.769 30.300 -0.041 0.000 1.154 140 R HN 0.654 nan 8.270 nan 0.000 0.458 141 I N 3.800 124.353 120.570 -0.028 0.000 2.362 141 I HA 0.222 4.392 4.170 0.000 0.000 0.289 141 I C 0.725 176.800 176.117 -0.069 0.000 0.994 141 I CA -0.360 60.915 61.300 -0.043 0.000 1.158 141 I CB 1.824 39.814 38.000 -0.017 0.000 1.315 141 I HN 0.589 nan 8.210 nan 0.000 0.451 142 T N 1.735 116.220 114.554 -0.116 0.000 2.862 142 T HA 0.271 4.621 4.350 0.000 0.000 0.276 142 T C 1.267 175.860 174.700 -0.177 0.000 0.974 142 T CA -0.289 61.712 62.100 -0.165 0.000 0.966 142 T CB 0.546 69.218 68.868 -0.327 0.000 1.072 142 T HN 0.597 nan 8.240 nan 0.000 0.538 143 Y N 0.432 120.696 120.300 -0.060 0.000 2.256 143 Y HA -0.047 4.503 4.550 0.000 0.000 0.288 143 Y C 1.853 177.652 175.900 -0.169 0.000 1.155 143 Y CA 1.438 59.523 58.100 -0.026 0.000 1.203 143 Y CB -0.848 37.639 38.460 0.044 0.000 0.980 143 Y HN 0.691 nan 8.280 nan 0.000 0.530 144 D N -0.531 119.293 120.400 -0.960 0.000 2.339 144 D HA 0.131 4.771 4.640 0.000 0.000 0.217 144 D C 1.739 177.708 176.300 -0.551 0.000 1.050 144 D CA 0.798 54.111 54.000 -1.146 0.000 0.856 144 D CB 0.148 40.057 40.800 -1.484 0.000 0.922 144 D HN 0.592 nan 8.370 nan 0.000 0.518 145 G N 0.144 108.737 108.800 -0.345 0.000 2.213 145 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 145 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 145 G C 0.360 175.156 174.900 -0.173 0.000 0.992 145 G CA 0.149 45.140 45.100 -0.183 0.000 0.632 145 G HN 0.394 nan 8.290 nan 0.000 0.511 146 S N 0.689 116.245 115.700 -0.241 0.000 2.563 146 S HA 0.519 4.989 4.470 0.000 0.000 0.284 146 S C 0.104 174.628 174.600 -0.126 0.000 1.331 146 S CA 0.445 58.538 58.200 -0.179 0.000 1.047 146 S CB 1.272 64.344 63.200 -0.214 0.000 0.859 146 S HN 0.686 nan 8.310 nan 0.000 0.514 147 I N 1.835 122.358 120.570 -0.079 0.000 2.569 147 I HA 0.672 4.842 4.170 0.000 0.000 0.290 147 I C -0.924 175.188 176.117 -0.008 0.000 1.088 147 I CA -0.528 60.753 61.300 -0.032 0.000 1.047 147 I CB 1.288 39.278 38.000 -0.017 0.000 1.237 147 I HN 0.717 nan 8.210 nan 0.000 0.421 148 A N 6.139 128.966 122.820 0.011 0.000 2.539 148 A HA 0.707 5.027 4.320 0.000 0.000 0.296 148 A C -1.582 176.008 177.584 0.010 0.000 1.073 148 A CA -0.639 51.397 52.037 -0.002 0.000 0.700 148 A CB 1.576 20.544 19.000 -0.054 0.000 1.296 148 A HN 0.668 nan 8.150 nan 0.000 0.405 149 D N 1.609 121.982 120.400 -0.046 0.000 2.425 149 D HA 0.464 5.104 4.640 0.000 0.000 0.240 149 D C -0.687 175.466 176.300 -0.245 0.000 1.080 149 D CA -0.288 53.596 54.000 -0.192 0.000 0.836 149 D CB 1.403 41.990 40.800 -0.355 0.000 1.125 149 D HN 0.278 nan 8.370 nan 0.000 0.525 150 E N 2.521 122.557 120.200 -0.272 0.000 2.313 150 E HA 0.215 4.565 4.350 0.000 0.000 0.276 150 E C -1.452 174.952 176.600 -0.326 0.000 1.031 150 E CA -1.678 54.528 56.400 -0.323 0.000 0.857 150 E CB 1.519 30.988 29.700 -0.385 0.000 1.040 150 E HN 0.306 nan 8.360 nan 0.000 0.408 151 P HA 0.007 nan 4.420 nan 0.000 0.240 151 P C 0.061 177.220 177.300 -0.235 0.000 1.190 151 P CA 1.174 64.067 63.100 -0.345 0.000 0.781 151 P CB 0.439 31.860 31.700 -0.466 0.000 0.931 152 H N -1.590 117.324 119.070 -0.260 0.000 2.258 152 H HA 0.295 4.851 4.556 0.000 0.000 0.250 152 H C 0.177 175.383 175.328 -0.204 0.000 0.908 152 H CA -0.113 55.753 56.048 -0.303 0.000 1.096 152 H CB 0.551 29.985 29.762 -0.546 0.000 1.422 152 H HN 0.046 nan 8.280 nan 0.000 0.469 153 F N -0.604 119.219 119.950 -0.211 0.000 2.703 153 F HA 0.605 5.132 4.527 0.000 0.000 0.308 153 F C -2.116 173.615 175.800 -0.114 0.000 1.126 153 F CA -1.355 56.549 58.000 -0.160 0.000 0.959 153 F CB 1.129 40.015 39.000 -0.190 0.000 1.297 153 F HN -0.308 nan 8.300 nan 0.000 0.441 154 V N 2.644 122.583 119.914 0.042 0.000 2.588 154 V HA 0.769 4.889 4.120 0.000 0.000 0.304 154 V C -0.857 175.289 176.094 0.088 0.000 1.042 154 V CA -0.842 61.446 62.300 -0.021 0.000 0.877 154 V CB 1.728 33.524 31.823 -0.045 0.000 0.996 154 V HN 0.834 nan 8.190 nan 0.000 0.425 155 V N 5.752 125.710 119.914 0.074 0.000 2.680 155 V HA 0.773 4.893 4.120 0.000 0.000 0.309 155 V C -0.240 175.874 176.094 0.033 0.000 1.052 155 V CA -0.475 61.874 62.300 0.081 0.000 0.908 155 V CB 1.770 33.666 31.823 0.121 0.000 1.001 155 V HN 0.988 nan 8.190 nan 0.000 0.431 156 M N 2.005 121.618 119.600 0.023 0.000 2.562 156 M HA 0.808 5.289 4.480 0.000 0.000 0.281 156 M C -0.296 176.008 176.300 0.006 0.000 1.195 156 M CA -0.279 55.025 55.300 0.007 0.000 0.888 156 M CB 2.145 34.733 32.600 -0.021 0.000 1.731 156 M HN 1.371 nan 8.290 nan 0.000 0.493 157 G N 0.577 109.386 108.800 0.016 0.000 2.879 157 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 157 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 157 G C 0.184 175.101 174.900 0.028 0.000 1.115 157 G CA 0.065 45.178 45.100 0.021 0.000 0.770 157 G HN 2.721 nan 8.290 nan 0.000 0.601 158 G N 0.658 109.477 108.800 0.032 0.000 2.569 158 G HA2 0.193 4.153 3.960 0.000 0.000 0.259 158 G HA3 0.193 4.153 3.960 0.000 0.000 0.259 158 G C 0.339 175.257 174.900 0.029 0.000 1.263 158 G CA 0.725 45.843 45.100 0.030 0.000 0.928 158 G HN 2.165 nan 8.290 nan 0.000 0.572 159 T N 1.010 115.580 114.554 0.027 0.000 2.728 159 T HA 0.510 4.860 4.350 0.000 0.000 0.296 159 T C 1.749 176.467 174.700 0.030 0.000 0.940 159 T CA 0.733 62.849 62.100 0.027 0.000 1.013 159 T CB 1.188 70.070 68.868 0.023 0.000 0.912 159 T HN 1.178 nan 8.240 nan 0.000 0.484 160 T N 1.098 115.673 114.554 0.034 0.000 2.939 160 T HA -0.031 4.319 4.350 0.000 0.000 0.254 160 T C 1.629 176.356 174.700 0.045 0.000 1.041 160 T CA 0.321 62.446 62.100 0.042 0.000 1.142 160 T CB -0.223 68.672 68.868 0.045 0.000 0.874 160 T HN 0.414 nan 8.240 nan 0.000 0.452 161 E N 2.759 122.983 120.200 0.039 0.000 2.149 161 E HA -0.140 4.210 4.350 0.000 0.000 0.215 161 E C -0.255 176.366 176.600 0.036 0.000 1.055 161 E CA 2.355 58.778 56.400 0.038 0.000 0.870 161 E CB -1.609 28.108 29.700 0.030 0.000 0.764 161 E HN 0.523 nan 8.360 nan 0.000 0.463 162 P HA -0.063 nan 4.420 nan 0.000 0.217 162 P C 1.500 178.810 177.300 0.017 0.000 1.154 162 P CA 1.244 64.355 63.100 0.020 0.000 0.841 162 P CB -0.003 31.706 31.700 0.016 0.000 0.788 163 I N 0.230 120.813 120.570 0.022 0.000 2.226 163 I HA -0.206 3.964 4.170 0.000 0.000 0.245 163 I C 2.677 178.808 176.117 0.023 0.000 1.100 163 I CA 1.542 62.852 61.300 0.017 0.000 1.374 163 I CB -1.020 36.996 38.000 0.027 0.000 1.057 163 I HN -0.098 nan 8.210 nan 0.000 0.413 164 A N 0.785 123.645 122.820 0.066 0.000 1.877 164 A HA -0.267 4.053 4.320 0.000 0.000 0.216 164 A C 2.189 179.830 177.584 0.096 0.000 1.186 164 A CA 2.170 54.290 52.037 0.138 0.000 0.620 164 A CB -1.102 17.991 19.000 0.156 0.000 0.822 164 A HN 0.552 nan 8.150 nan 0.000 0.443 165 N N -0.003 118.732 118.700 0.058 0.000 2.084 165 N HA -0.157 4.583 4.740 0.000 0.000 0.190 165 N C 1.971 177.479 175.510 -0.004 0.000 1.030 165 N CA 1.235 54.307 53.050 0.038 0.000 0.849 165 N CB -0.232 38.273 38.487 0.030 0.000 1.012 165 N HN 0.385 nan 8.380 nan 0.000 0.423 166 A N 1.328 124.135 122.820 -0.023 0.000 1.948 166 A HA -0.149 4.171 4.320 0.000 0.000 0.220 166 A C 2.219 179.742 177.584 -0.102 0.000 1.177 166 A CA 1.144 53.151 52.037 -0.049 0.000 0.636 166 A CB -0.711 18.263 19.000 -0.043 0.000 0.815 166 A HN 0.363 nan 8.150 nan 0.000 0.449 167 L N -1.012 120.097 121.223 -0.190 0.000 2.131 167 L HA -0.119 4.221 4.340 0.000 0.000 0.206 167 L C 2.404 179.041 176.870 -0.389 0.000 1.087 167 L CA 1.160 55.743 54.840 -0.428 0.000 0.767 167 L CB -0.355 41.162 42.059 -0.903 0.000 0.917 167 L HN 0.322 nan 8.230 nan 0.000 0.441 168 K N 0.109 120.417 120.400 -0.154 0.000 2.293 168 K HA -0.238 4.082 4.320 0.000 0.000 0.204 168 K C 1.569 178.193 176.600 0.040 0.000 1.045 168 K CA 1.593 57.918 56.287 0.063 0.000 0.933 168 K CB -0.012 32.565 32.500 0.127 0.000 0.736 168 K HN 0.504 nan 8.250 nan 0.000 0.463 169 E N -0.665 119.528 120.200 -0.012 0.000 2.207 169 E HA -0.040 4.310 4.350 0.000 0.000 0.197 169 E C 1.833 178.420 176.600 -0.021 0.000 0.914 169 E CA 0.587 56.986 56.400 -0.001 0.000 0.914 169 E CB 0.181 29.877 29.700 -0.006 0.000 0.893 169 E HN 0.176 nan 8.360 nan 0.000 0.479 170 S N 0.555 116.223 115.700 -0.054 0.000 2.507 170 S HA -0.151 4.319 4.470 0.000 0.000 0.235 170 S C 0.664 175.223 174.600 -0.069 0.000 0.988 170 S CA 0.044 58.205 58.200 -0.065 0.000 0.944 170 S CB -0.503 62.652 63.200 -0.075 0.000 0.762 170 S HN 0.285 nan 8.310 nan 0.000 0.526 171 Y N 3.367 123.545 120.300 -0.203 0.000 2.754 171 Y HA 0.382 4.932 4.550 0.000 0.000 0.349 171 Y C 0.376 176.194 175.900 -0.135 0.000 1.179 171 Y CA -0.975 57.001 58.100 -0.206 0.000 1.538 171 Y CB -0.505 37.800 38.460 -0.258 0.000 1.200 171 Y HN 0.307 nan 8.280 nan 0.000 0.522 172 A N 7.039 129.510 122.820 -0.582 0.000 2.343 172 A HA 0.170 4.490 4.320 0.000 0.000 0.305 172 A C 1.475 178.537 177.584 -0.871 0.000 1.308 172 A CA -0.416 51.302 52.037 -0.532 0.000 0.949 172 A CB -0.014 18.815 19.000 -0.284 0.000 1.148 172 A HN 0.924 nan 8.150 nan 0.000 0.545 173 E N 2.365 122.085 120.200 -0.799 0.000 2.086 173 E HA -0.250 4.100 4.350 0.000 0.000 0.205 173 E C 0.300 176.697 176.600 -0.338 0.000 1.027 173 E CA 1.847 57.870 56.400 -0.629 0.000 0.830 173 E CB 0.129 29.689 29.700 -0.234 0.000 0.751 173 E HN 0.775 nan 8.360 nan 0.000 0.456 174 N N -0.326 118.244 118.700 -0.217 0.000 2.761 174 N HA 0.242 4.982 4.740 0.000 0.000 0.317 174 N C -1.077 174.390 175.510 -0.073 0.000 1.546 174 N CA 0.226 53.213 53.050 -0.104 0.000 1.015 174 N CB 0.615 39.064 38.487 -0.062 0.000 1.343 174 N HN 0.188 nan 8.380 nan 0.000 0.504 175 A N -0.065 122.703 122.820 -0.087 0.000 2.429 175 A HA 0.357 4.677 4.320 0.000 0.000 0.242 175 A C 0.681 178.317 177.584 0.087 0.000 1.088 175 A CA -0.240 51.775 52.037 -0.036 0.000 0.784 175 A CB 0.187 19.143 19.000 -0.073 0.000 1.038 175 A HN 0.424 nan 8.150 nan 0.000 0.501 176 S N -0.182 115.547 115.700 0.047 0.000 2.632 176 S HA 0.301 4.771 4.470 0.000 0.000 0.271 176 S C 1.206 175.801 174.600 -0.008 0.000 1.260 176 S CA -0.292 57.957 58.200 0.082 0.000 1.010 176 S CB 0.513 63.727 63.200 0.024 0.000 0.965 176 S HN 1.058 nan 8.310 nan 0.000 0.534 177 L N 3.986 125.169 121.223 -0.066 0.000 1.978 177 L HA -0.086 4.254 4.340 0.000 0.000 0.218 177 L C 2.779 179.489 176.870 -0.267 0.000 1.075 177 L CA 2.975 57.560 54.840 -0.425 0.000 0.767 177 L CB -1.624 40.290 42.059 -0.242 0.000 0.890 177 L HN 0.993 nan 8.230 nan 0.000 0.434 178 T N -1.869 112.605 114.554 -0.134 0.000 2.759 178 T HA -0.200 4.150 4.350 0.000 0.000 0.269 178 T C 1.505 176.151 174.700 -0.090 0.000 1.042 178 T CA 1.945 63.987 62.100 -0.096 0.000 1.140 178 T CB -0.411 68.422 68.868 -0.057 0.000 0.864 178 T HN 0.537 nan 8.240 nan 0.000 0.455 179 D N 0.675 121.025 120.400 -0.082 0.000 2.117 179 D HA 0.122 4.762 4.640 0.000 0.000 0.198 179 D C 2.425 178.671 176.300 -0.089 0.000 0.982 179 D CA 1.282 55.238 54.000 -0.073 0.000 0.828 179 D CB -0.392 40.373 40.800 -0.059 0.000 0.967 179 D HN 0.511 nan 8.370 nan 0.000 0.464 180 A N 0.338 123.088 122.820 -0.116 0.000 1.898 180 A HA -0.090 4.230 4.320 0.000 0.000 0.216 180 A C 2.026 179.544 177.584 -0.111 0.000 1.181 180 A CA 0.863 52.832 52.037 -0.112 0.000 0.620 180 A CB -0.754 18.166 19.000 -0.133 0.000 0.819 180 A HN 0.248 nan 8.150 nan 0.000 0.442 181 L N 0.019 121.157 121.223 -0.141 0.000 1.989 181 L HA -0.175 4.165 4.340 0.000 0.000 0.211 181 L C 2.383 179.213 176.870 -0.068 0.000 1.071 181 L CA 2.687 57.466 54.840 -0.102 0.000 0.749 181 L CB -0.803 41.191 42.059 -0.107 0.000 0.890 181 L HN 0.433 nan 8.230 nan 0.000 0.431 182 R N -0.172 120.288 120.500 -0.067 0.000 2.115 182 R HA -0.222 4.118 4.340 0.000 0.000 0.239 182 R C 2.173 178.443 176.300 -0.050 0.000 1.133 182 R CA 2.503 58.572 56.100 -0.052 0.000 0.935 182 R CB -0.687 29.582 30.300 -0.052 0.000 0.853 182 R HN 0.454 nan 8.270 nan 0.000 0.433 183 I N 0.658 121.193 120.570 -0.059 0.000 2.118 183 I HA -0.279 3.891 4.170 0.000 0.000 0.241 183 I C 2.388 178.472 176.117 -0.055 0.000 1.070 183 I CA 1.836 63.100 61.300 -0.060 0.000 1.327 183 I CB -1.760 36.197 38.000 -0.071 0.000 1.034 183 I HN 0.409 nan 8.210 nan 0.000 0.405 184 A N 0.836 123.627 122.820 -0.048 0.000 1.841 184 A HA -0.166 4.154 4.320 0.000 0.000 0.216 184 A C 2.519 180.088 177.584 -0.025 0.000 1.199 184 A CA 2.420 54.436 52.037 -0.034 0.000 0.621 184 A CB -1.166 17.819 19.000 -0.024 0.000 0.835 184 A HN 0.239 nan 8.150 nan 0.000 0.445 185 V N 0.088 119.988 119.914 -0.023 0.000 2.324 185 V HA -0.296 3.824 4.120 0.000 0.000 0.250 185 V C 3.027 179.111 176.094 -0.016 0.000 1.060 185 V CA 2.201 64.493 62.300 -0.014 0.000 1.042 185 V CB -1.536 30.279 31.823 -0.015 0.000 0.650 185 V HN 0.647 nan 8.190 nan 0.000 0.450 186 A N 0.165 122.971 122.820 -0.024 0.000 1.877 186 A HA -0.088 4.232 4.320 0.000 0.000 0.216 186 A C 2.437 180.006 177.584 -0.025 0.000 1.186 186 A CA 2.091 54.113 52.037 -0.024 0.000 0.620 186 A CB -0.916 18.067 19.000 -0.029 0.000 0.822 186 A HN 0.612 nan 8.150 nan 0.000 0.443 187 A N -0.778 122.021 122.820 -0.035 0.000 2.024 187 A HA -0.037 4.283 4.320 0.000 0.000 0.220 187 A C 2.179 179.750 177.584 -0.021 0.000 1.164 187 A CA 1.504 53.517 52.037 -0.040 0.000 0.643 187 A CB -0.488 18.469 19.000 -0.071 0.000 0.806 187 A HN 0.545 nan 8.150 nan 0.000 0.451 188 L N -1.177 120.039 121.223 -0.012 0.000 2.095 188 L HA -0.056 4.284 4.340 0.000 0.000 0.204 188 L C 2.656 179.528 176.870 0.004 0.000 1.080 188 L CA 0.819 55.661 54.840 0.002 0.000 0.759 188 L CB -0.247 41.817 42.059 0.008 0.000 0.914 188 L HN 0.314 nan 8.230 nan 0.000 0.439 189 R N -0.227 120.272 120.500 -0.001 0.000 2.211 189 R HA -0.181 4.159 4.340 0.000 0.000 0.240 189 R C 2.161 178.461 176.300 0.001 0.000 1.144 189 R CA 1.020 57.120 56.100 0.000 0.000 0.992 189 R CB -0.465 29.833 30.300 -0.003 0.000 0.869 189 R HN 0.441 nan 8.270 nan 0.000 0.462 190 A N 0.841 123.660 122.820 -0.002 0.000 2.024 190 A HA -0.067 4.253 4.320 0.000 0.000 0.220 190 A C 1.451 179.038 177.584 0.005 0.000 1.164 190 A CA 1.508 53.544 52.037 -0.001 0.000 0.643 190 A CB -0.215 18.781 19.000 -0.005 0.000 0.806 190 A HN 0.365 nan 8.150 nan 0.000 0.451 191 G N -0.682 108.123 108.800 0.009 0.000 3.428 191 G HA2 0.496 4.456 3.960 0.000 0.000 0.344 191 G HA3 0.496 4.456 3.960 0.000 0.000 0.344 191 G C -0.440 174.468 174.900 0.013 0.000 1.256 191 G CA 0.620 45.728 45.100 0.013 0.000 1.209 191 G HN 0.461 nan 8.290 nan 0.000 0.470 204 G N 1.006 109.809 108.800 0.005 0.000 2.338 204 G HA2 -0.094 3.866 3.960 0.000 0.000 0.296 204 G HA3 -0.094 3.866 3.960 0.000 0.000 0.296 204 G C -0.081 174.821 174.900 0.003 0.000 1.040 204 G CA 0.276 45.379 45.100 0.004 0.000 1.004 204 G HN 0.688 nan 8.290 nan 0.000 0.509 205 V N -0.267 119.650 119.914 0.005 0.000 3.295 205 V HA 0.666 4.786 4.120 0.000 0.000 0.308 205 V C 1.830 177.927 176.094 0.004 0.000 1.068 205 V CA 0.128 62.429 62.300 0.003 0.000 1.062 205 V CB 1.418 33.243 31.823 0.003 0.000 1.162 205 V HN 1.063 nan 8.190 nan 0.000 0.456 206 A N 0.805 123.626 122.820 0.002 0.000 2.253 206 A HA 0.031 4.351 4.320 0.000 0.000 0.203 206 A C 1.319 178.907 177.584 0.007 0.000 1.272 206 A CA 1.072 53.111 52.037 0.003 0.000 0.847 206 A CB -0.534 18.466 19.000 0.000 0.000 0.772 206 A HN 0.629 nan 8.150 nan 0.000 0.494 207 S N 0.105 115.810 115.700 0.010 0.000 2.514 207 S HA 0.550 5.020 4.470 0.000 0.000 0.179 207 S C -0.468 174.143 174.600 0.020 0.000 1.409 207 S CA -0.543 57.665 58.200 0.013 0.000 1.138 207 S CB -1.189 62.017 63.200 0.010 0.000 1.217 207 S HN 0.613 nan 8.310 nan 0.000 0.493 208 L N -0.523 120.715 121.223 0.025 0.000 2.963 208 L HA 0.701 5.041 4.340 0.000 0.000 0.273 208 L C -0.807 176.090 176.870 0.045 0.000 1.078 208 L CA -0.969 53.893 54.840 0.036 0.000 0.970 208 L CB 0.876 42.956 42.059 0.034 0.000 1.564 208 L HN 0.155 nan 8.230 nan 0.000 0.381 209 E N 0.131 120.368 120.200 0.062 0.000 2.151 209 E HA 0.753 5.103 4.350 0.000 0.000 0.275 209 E C -1.789 174.864 176.600 0.089 0.000 0.936 209 E CA -0.692 55.755 56.400 0.078 0.000 0.777 209 E CB 1.835 31.596 29.700 0.103 0.000 1.108 209 E HN 0.547 nan 8.360 nan 0.000 0.401 210 V N 2.753 122.714 119.914 0.078 0.000 2.686 210 V HA 0.824 4.944 4.120 0.000 0.000 0.306 210 V C -0.732 175.406 176.094 0.073 0.000 1.065 210 V CA -0.515 61.835 62.300 0.084 0.000 0.894 210 V CB 1.526 33.373 31.823 0.041 0.000 1.004 210 V HN 0.822 nan 8.190 nan 0.000 0.424 211 A N 3.726 126.628 122.820 0.137 0.000 2.609 211 A HA 1.004 5.324 4.320 0.000 0.000 0.291 211 A C -1.112 176.615 177.584 0.238 0.000 1.096 211 A CA -0.364 51.714 52.037 0.068 0.000 0.684 211 A CB 2.235 21.223 19.000 -0.020 0.000 1.282 211 A HN 1.752 nan 8.150 nan 0.000 0.412 212 V N -1.800 118.207 119.914 0.155 0.000 3.130 212 V HA 0.828 4.948 4.120 0.000 0.000 0.310 212 V C -1.271 175.063 176.094 0.401 0.000 1.158 212 V CA -0.935 61.551 62.300 0.309 0.000 1.029 212 V CB 1.712 33.666 31.823 0.218 0.000 1.057 212 V HN 0.723 nan 8.190 nan 0.000 0.436 213 L N 2.557 124.042 121.223 0.436 0.000 2.353 213 L HA 0.466 4.806 4.340 0.000 0.000 0.269 213 L C 0.018 177.037 176.870 0.249 0.000 1.085 213 L CA 0.304 55.377 54.840 0.387 0.000 0.938 213 L CB -0.027 42.261 42.059 0.383 0.000 1.312 213 L HN 0.857 nan 8.230 nan 0.000 0.429 214 D N 2.287 122.813 120.400 0.210 0.000 2.398 214 D HA 0.177 4.817 4.640 0.000 0.000 0.250 214 D C 1.355 177.725 176.300 0.116 0.000 1.287 214 D CA 0.320 54.411 54.000 0.152 0.000 0.992 214 D CB 1.058 41.933 40.800 0.126 0.000 1.071 214 D HN 0.554 nan 8.370 nan 0.000 0.514 215 A N 4.177 127.047 122.820 0.084 0.000 2.042 215 A HA -0.306 4.015 4.320 0.000 0.000 0.222 215 A C 2.051 179.723 177.584 0.146 0.000 1.167 215 A CA 1.698 53.794 52.037 0.098 0.000 0.649 215 A CB -0.570 18.456 19.000 0.043 0.000 0.809 215 A HN 0.627 nan 8.150 nan 0.000 0.457 216 N N -0.393 118.383 118.700 0.126 0.000 2.223 216 N HA -0.098 4.642 4.740 0.000 0.000 0.185 216 N C 0.716 176.309 175.510 0.138 0.000 1.016 216 N CA 0.364 53.519 53.050 0.175 0.000 0.863 216 N CB -0.191 38.368 38.487 0.121 0.000 0.983 216 N HN 0.310 nan 8.380 nan 0.000 0.429 217 R N 0.942 121.468 120.500 0.043 0.000 2.585 217 R HA -0.018 4.322 4.340 0.000 0.000 0.275 217 R C -1.606 174.533 176.300 -0.268 0.000 1.018 217 R CA -0.869 55.181 56.100 -0.083 0.000 1.072 217 R CB -0.022 30.266 30.300 -0.020 0.000 0.953 217 R HN 0.258 nan 8.270 nan 0.000 0.419 218 P HA -0.155 nan 4.420 nan 0.000 0.208 218 P C 1.046 178.177 177.300 -0.282 0.000 1.189 218 P CA 1.320 63.982 63.100 -0.730 0.000 0.931 218 P CB 0.176 31.582 31.700 -0.490 0.000 0.783 219 R N -1.366 119.033 120.500 -0.169 0.000 1.921 219 R HA 0.195 4.535 4.340 0.000 0.000 0.190 219 R C 0.746 176.998 176.300 -0.081 0.000 1.595 219 R CA -0.055 55.982 56.100 -0.104 0.000 1.236 219 R CB 0.061 30.305 30.300 -0.094 0.000 1.010 219 R HN -0.136 nan 8.270 nan 0.000 0.482 220 R N 1.456 121.917 120.500 -0.065 0.000 2.357 220 R HA 0.093 4.433 4.340 0.000 0.000 0.330 220 R C -0.283 176.045 176.300 0.047 0.000 1.102 220 R CA 0.163 56.251 56.100 -0.020 0.000 0.974 220 R CB 1.018 31.312 30.300 -0.009 0.000 1.002 220 R HN 0.412 nan 8.270 nan 0.000 0.463 221 A N 4.297 127.168 122.820 0.085 0.000 2.346 221 A HA 0.035 4.355 4.320 0.000 0.000 0.242 221 A C -0.247 177.500 177.584 0.272 0.000 1.323 221 A CA 0.021 52.143 52.037 0.141 0.000 0.940 221 A CB -0.176 18.906 19.000 0.137 0.000 0.943 221 A HN 0.526 nan 8.150 nan 0.000 0.501 222 F N 0.090 120.077 119.950 0.062 0.000 2.508 222 F HA 0.711 5.238 4.527 0.000 0.000 0.325 222 F C 0.079 175.922 175.800 0.072 0.000 1.090 222 F CA -1.403 56.651 58.000 0.091 0.000 0.945 222 F CB 1.322 40.369 39.000 0.079 0.000 1.156 222 F HN 0.160 nan 8.300 nan 0.000 0.463 223 R N 5.352 125.542 120.500 -0.518 0.000 2.522 223 R HA 0.355 4.695 4.340 0.000 0.000 0.273 223 R C -1.454 174.500 176.300 -0.576 0.000 1.133 223 R CA -0.707 55.137 56.100 -0.427 0.000 0.969 223 R CB 1.476 31.688 30.300 -0.147 0.000 1.235 223 R HN 0.835 nan 8.270 nan 0.000 0.433 224 R N 3.567 123.776 120.500 -0.485 0.000 2.357 224 R HA 0.301 4.641 4.340 0.000 0.000 0.296 224 R C -0.086 176.128 176.300 -0.143 0.000 1.052 224 R CA -0.706 55.213 56.100 -0.301 0.000 0.988 224 R CB 0.729 30.918 30.300 -0.184 0.000 1.025 224 R HN 0.298 nan 8.270 nan 0.000 0.469 225 I N 2.081 122.601 120.570 -0.083 0.000 2.308 225 I HA -0.016 4.154 4.170 0.000 0.000 0.293 225 I C 1.215 177.315 176.117 -0.027 0.000 1.078 225 I CA 0.575 61.847 61.300 -0.046 0.000 1.292 225 I CB 1.150 39.131 38.000 -0.032 0.000 1.423 225 I HN 0.603 nan 8.210 nan 0.000 0.493 226 T N 3.904 118.442 114.554 -0.027 0.000 2.619 226 T HA 0.149 4.499 4.350 0.000 0.000 0.330 226 T C 1.510 176.205 174.700 -0.009 0.000 1.037 226 T CA 0.462 62.553 62.100 -0.015 0.000 1.005 226 T CB 0.545 69.403 68.868 -0.015 0.000 1.084 226 T HN 0.752 nan 8.240 nan 0.000 0.521 227 G N 0.132 108.929 108.800 -0.005 0.000 2.395 227 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 227 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 227 G C 1.954 176.851 174.900 -0.005 0.000 1.177 227 G CA 1.030 46.128 45.100 -0.003 0.000 0.794 227 G HN 0.805 nan 8.290 nan 0.000 0.532 228 S N 1.433 117.129 115.700 -0.006 0.000 2.345 228 S HA 0.174 4.644 4.470 0.000 0.000 0.219 228 S C 2.641 177.235 174.600 -0.009 0.000 1.031 228 S CA 1.442 59.638 58.200 -0.007 0.000 0.984 228 S CB -0.662 62.534 63.200 -0.006 0.000 0.874 228 S HN 0.532 nan 8.310 nan 0.000 0.451 229 A N 1.896 124.709 122.820 -0.011 0.000 1.972 229 A HA 0.146 4.466 4.320 0.000 0.000 0.219 229 A C 2.230 179.804 177.584 -0.017 0.000 1.169 229 A CA 1.241 53.270 52.037 -0.014 0.000 0.635 229 A CB -0.904 18.087 19.000 -0.015 0.000 0.810 229 A HN 0.570 nan 8.150 nan 0.000 0.446 230 L N -0.795 120.418 121.223 -0.016 0.000 1.990 230 L HA -0.290 4.050 4.340 0.000 0.000 0.213 230 L C 2.663 179.522 176.870 -0.018 0.000 1.072 230 L CA 2.029 56.858 54.840 -0.018 0.000 0.755 230 L CB -0.377 41.675 42.059 -0.012 0.000 0.889 230 L HN 0.362 nan 8.230 nan 0.000 0.432 231 Q N -0.075 119.716 119.800 -0.014 0.000 2.133 231 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 231 Q C 2.297 178.287 176.000 -0.015 0.000 0.991 231 Q CA 1.945 57.740 55.803 -0.013 0.000 0.867 231 Q CB -0.602 28.130 28.738 -0.010 0.000 0.911 231 Q HN 0.747 nan 8.270 nan 0.000 0.417 232 A N -0.006 122.805 122.820 -0.016 0.000 2.032 232 A HA -0.171 4.149 4.320 0.000 0.000 0.221 232 A C 1.818 179.389 177.584 -0.021 0.000 1.165 232 A CA 1.466 53.493 52.037 -0.016 0.000 0.645 232 A CB -0.220 18.771 19.000 -0.015 0.000 0.807 232 A HN 0.307 nan 8.150 nan 0.000 0.453 233 L N -1.916 119.291 121.223 -0.027 0.000 2.672 233 L HA 0.335 4.675 4.340 0.000 0.000 0.236 233 L C 0.548 177.396 176.870 -0.037 0.000 1.092 233 L CA -0.103 54.715 54.840 -0.037 0.000 0.887 233 L CB -0.393 41.637 42.059 -0.050 0.000 1.168 233 L HN 0.301 nan 8.230 nan 0.000 0.502 234 L N 0.400 121.606 121.223 -0.029 0.000 2.483 234 L HA 0.118 4.458 4.340 0.000 0.000 0.276 234 L C 0.207 177.062 176.870 -0.025 0.000 1.213 234 L CA 0.340 55.165 54.840 -0.026 0.000 0.843 234 L CB 0.788 42.836 42.059 -0.018 0.000 1.107 234 L HN -0.130 nan 8.230 nan 0.000 0.487 235 V N 4.884 124.783 119.914 -0.025 0.000 2.530 235 V HA 0.197 4.317 4.120 0.000 0.000 0.282 235 V C -0.034 176.050 176.094 -0.018 0.000 1.048 235 V CA -0.560 61.726 62.300 -0.023 0.000 0.997 235 V CB 1.171 32.978 31.823 -0.026 0.000 0.987 235 V HN 0.954 nan 8.190 nan 0.000 0.477 236 D N 4.276 124.666 120.400 -0.017 0.000 2.372 236 D HA 0.355 4.995 4.640 0.000 0.000 0.243 236 D C 0.131 176.423 176.300 -0.013 0.000 1.121 236 D CA 0.216 54.208 54.000 -0.013 0.000 0.898 236 D CB 0.941 41.733 40.800 -0.013 0.000 1.202 236 D HN 0.841 nan 8.370 nan 0.000 0.428 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481