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 3dks_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.421 177.584 -0.272 0.000 1.274 1 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 1 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 2 Q N 1.970 121.640 119.800 -0.217 0.000 2.386 2 Q HA 0.118 4.457 4.340 -0.000 0.000 0.282 2 Q C -1.057 174.791 176.000 -0.253 0.000 1.050 2 Q CA 0.568 56.223 55.803 -0.247 0.000 0.918 2 Q CB 0.210 28.878 28.738 -0.116 0.000 1.266 2 Q HN 0.567 nan 8.270 nan 0.000 0.423 3 Y N 0.365 120.557 120.300 -0.181 0.000 2.605 3 Y HA 0.348 4.898 4.550 -0.000 0.000 0.336 3 Y C 0.948 176.856 175.900 0.013 0.000 1.111 3 Y CA 1.054 59.055 58.100 -0.166 0.000 1.422 3 Y CB 0.006 38.096 38.460 -0.617 0.000 1.193 3 Y HN 0.781 nan 8.280 nan 0.000 0.526 4 E N 1.922 122.244 120.200 0.204 0.000 2.290 4 E HA 0.339 4.689 4.350 -0.000 0.000 0.274 4 E C -1.381 175.067 176.600 -0.253 0.000 0.889 4 E CA -1.192 55.237 56.400 0.048 0.000 0.760 4 E CB 1.223 30.918 29.700 -0.009 0.000 1.206 4 E HN 0.555 nan 8.360 nan 0.000 0.419 5 D N 0.734 120.929 120.400 -0.341 0.000 2.520 5 D HA 0.362 5.002 4.640 -0.000 0.000 0.243 5 D C 1.423 177.512 176.300 -0.351 0.000 1.160 5 D CA 2.533 56.166 54.000 -0.612 0.000 0.877 5 D CB 0.222 40.911 40.800 -0.185 0.000 1.150 5 D HN 1.249 nan 8.370 nan 0.000 0.494 6 G N 2.033 110.604 108.800 -0.381 0.000 2.232 6 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.226 6 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.226 6 G C 1.096 175.916 174.900 -0.132 0.000 0.996 6 G CA 0.979 45.972 45.100 -0.177 0.000 0.626 6 G HN 0.863 nan 8.290 nan 0.000 0.509 7 K N -0.531 119.771 120.400 -0.164 0.000 2.183 7 K HA 0.461 4.781 4.320 -0.000 0.000 0.218 7 K C 2.091 178.687 176.600 -0.006 0.000 1.025 7 K CA 1.789 58.038 56.287 -0.062 0.000 0.944 7 K CB -0.719 31.756 32.500 -0.042 0.000 0.936 7 K HN 0.389 nan 8.250 nan 0.000 0.460 8 Q N -0.762 119.076 119.800 0.062 0.000 2.392 8 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 8 Q C -0.395 175.731 176.000 0.209 0.000 0.917 8 Q CA 0.348 56.249 55.803 0.164 0.000 0.939 8 Q CB 0.248 29.163 28.738 0.295 0.000 1.063 8 Q HN 0.787 nan 8.270 nan 0.000 0.516 9 Y N -3.772 116.541 120.300 0.022 0.000 2.677 9 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 9 Y C -0.919 175.018 175.900 0.062 0.000 1.196 9 Y CA -1.576 56.533 58.100 0.015 0.000 1.059 9 Y CB 0.561 39.019 38.460 -0.003 0.000 1.315 9 Y HN -0.121 nan 8.280 nan 0.000 0.455 10 T N -1.205 113.421 114.554 0.121 0.000 2.924 10 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 10 T C -0.857 174.020 174.700 0.295 0.000 1.045 10 T CA -0.904 61.237 62.100 0.069 0.000 1.015 10 T CB 1.701 70.603 68.868 0.056 0.000 1.103 10 T HN 0.745 nan 8.240 nan 0.000 0.496 11 T N 2.527 117.221 114.554 0.233 0.000 2.771 11 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 11 T C 0.220 175.001 174.700 0.135 0.000 0.982 11 T CA -0.695 61.562 62.100 0.261 0.000 0.978 11 T CB 0.418 69.451 68.868 0.273 0.000 0.930 11 T HN 0.488 nan 8.240 nan 0.000 0.447 12 L N 3.555 124.837 121.223 0.099 0.000 2.462 12 L HA 0.167 4.506 4.340 -0.000 0.000 0.272 12 L C 1.804 178.695 176.870 0.035 0.000 1.166 12 L CA -0.155 54.732 54.840 0.078 0.000 0.880 12 L CB 0.399 42.502 42.059 0.074 0.000 1.142 12 L HN 0.795 nan 8.230 nan 0.000 0.473 13 E N 2.313 122.535 120.200 0.037 0.000 2.110 13 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 13 E C -0.043 176.561 176.600 0.007 0.000 0.988 13 E CA 1.255 57.667 56.400 0.021 0.000 0.804 13 E CB 0.118 29.831 29.700 0.020 0.000 0.745 13 E HN 0.501 nan 8.360 nan 0.000 0.458 14 K N 2.096 122.498 120.400 0.002 0.000 2.419 14 K HA 0.254 4.574 4.320 -0.000 0.000 0.244 14 K C -2.492 174.096 176.600 -0.021 0.000 1.045 14 K CA -1.653 54.628 56.287 -0.010 0.000 1.004 14 K CB 1.234 33.727 32.500 -0.012 0.000 1.376 14 K HN -0.011 nan 8.250 nan 0.000 0.460 15 P HA 0.017 nan 4.420 nan 0.000 0.269 15 P C -0.354 176.920 177.300 -0.043 0.000 1.215 15 P CA -0.361 62.707 63.100 -0.053 0.000 0.780 15 P CB 0.880 32.536 31.700 -0.073 0.000 0.898 16 V N 1.724 121.611 119.914 -0.045 0.000 2.357 16 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 16 V C 0.632 176.712 176.094 -0.023 0.000 1.018 16 V CA -0.852 61.429 62.300 -0.032 0.000 0.841 16 V CB 0.881 32.682 31.823 -0.037 0.000 0.991 16 V HN 0.754 nan 8.190 nan 0.000 0.437 17 A N 3.621 126.432 122.820 -0.015 0.000 2.363 17 A HA 0.625 4.945 4.320 -0.000 0.000 0.270 17 A C 1.367 178.951 177.584 0.001 0.000 1.121 17 A CA 0.456 52.487 52.037 -0.009 0.000 0.800 17 A CB 0.177 19.172 19.000 -0.008 0.000 1.052 17 A HN 2.132 nan 8.150 nan 0.000 0.493 18 G N 0.417 109.219 108.800 0.003 0.000 2.153 18 G HA2 0.129 4.089 3.960 -0.000 0.000 0.252 18 G HA3 0.129 4.089 3.960 -0.000 0.000 0.252 18 G C 0.601 175.514 174.900 0.022 0.000 0.994 18 G CA 0.563 45.670 45.100 0.012 0.000 0.698 18 G HN 2.099 nan 8.290 nan 0.000 0.521 19 A N 0.182 123.014 122.820 0.020 0.000 2.386 19 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 19 A C -0.935 176.664 177.584 0.025 0.000 1.082 19 A CA -0.515 51.541 52.037 0.031 0.000 0.789 19 A CB 0.079 19.093 19.000 0.024 0.000 1.025 19 A HN 0.249 nan 8.150 nan 0.000 0.490 20 P HA 0.077 nan 4.420 nan 0.000 0.267 20 P C 0.456 177.757 177.300 0.002 0.000 1.200 20 P CA -0.006 63.089 63.100 -0.009 0.000 0.772 20 P CB 0.422 32.076 31.700 -0.076 0.000 0.855 21 Q N 0.216 120.016 119.800 -0.000 0.000 2.061 21 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 21 Q C -0.013 176.000 176.000 0.022 0.000 0.984 21 Q CA 1.107 56.916 55.803 0.010 0.000 0.846 21 Q CB -0.019 28.719 28.738 -0.000 0.000 0.902 21 Q HN 0.241 nan 8.270 nan 0.000 0.421 22 V N 1.370 121.288 119.914 0.006 0.000 2.409 22 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 22 V C -0.900 175.185 176.094 -0.016 0.000 1.017 22 V CA -0.384 61.928 62.300 0.020 0.000 0.841 22 V CB 1.766 33.598 31.823 0.014 0.000 1.003 22 V HN 0.191 nan 8.190 nan 0.000 0.426 23 L N 4.513 125.749 121.223 0.021 0.000 2.319 23 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 23 L C -0.236 176.616 176.870 -0.030 0.000 1.005 23 L CA -0.238 54.540 54.840 -0.104 0.000 0.828 23 L CB 1.849 43.843 42.059 -0.108 0.000 1.227 23 L HN 0.784 nan 8.230 nan 0.000 0.415 24 E N 4.153 124.261 120.200 -0.154 0.000 2.179 24 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 24 E C -1.710 174.819 176.600 -0.120 0.000 0.945 24 E CA -0.588 55.807 56.400 -0.007 0.000 0.792 24 E CB 1.426 31.148 29.700 0.037 0.000 1.125 24 E HN 0.385 nan 8.360 nan 0.000 0.397 25 F N 4.544 124.639 119.950 0.241 0.000 2.480 25 F HA 0.525 5.052 4.527 -0.000 0.000 0.329 25 F C -0.221 175.686 175.800 0.180 0.000 1.091 25 F CA -0.646 57.486 58.000 0.220 0.000 0.972 25 F CB 1.123 40.254 39.000 0.218 0.000 1.150 25 F HN 0.431 nan 8.300 nan 0.000 0.467 26 F N -0.030 119.899 119.950 -0.034 0.000 2.715 26 F HA 0.794 5.321 4.527 -0.001 0.000 0.318 26 F C -1.209 174.275 175.800 -0.528 0.000 1.141 26 F CA -1.511 56.355 58.000 -0.224 0.000 0.950 26 F CB 1.513 40.372 39.000 -0.234 0.000 1.374 26 F HN 0.318 nan 8.300 nan 0.000 0.477 27 S N 0.791 116.078 115.700 -0.688 0.000 2.571 27 S HA 0.512 4.982 4.470 -0.000 0.000 0.284 27 S C -0.175 174.242 174.600 -0.305 0.000 1.128 27 S CA -0.536 57.088 58.200 -0.959 0.000 0.970 27 S CB 0.598 63.475 63.200 -0.537 0.000 1.039 27 S HN 0.589 nan 8.310 nan 0.000 0.485 28 F N 2.576 122.492 119.950 -0.055 0.000 2.408 28 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 28 F C 1.403 177.332 175.800 0.216 0.000 1.090 28 F CA 0.678 58.619 58.000 -0.099 0.000 1.427 28 F CB -0.273 38.651 39.000 -0.128 0.000 1.070 28 F HN 0.729 nan 8.300 nan 0.000 0.549 29 F N -0.600 119.491 119.950 0.233 0.000 2.743 29 F HA 0.116 4.643 4.527 -0.001 0.000 0.297 29 F C 1.246 177.158 175.800 0.187 0.000 1.131 29 F CA -0.490 57.624 58.000 0.190 0.000 1.426 29 F CB -0.032 39.037 39.000 0.116 0.000 1.116 29 F HN -0.124 nan 8.300 nan 0.000 0.583 30 C N 2.964 122.438 119.300 0.290 0.000 2.265 30 C HA 0.340 4.800 4.460 -0.000 0.000 0.332 30 C C -1.029 174.106 174.990 0.242 0.000 1.248 30 C CA -1.997 57.153 59.018 0.221 0.000 1.727 30 C CB 0.288 28.132 27.740 0.174 0.000 2.348 30 C HN 0.161 nan 8.230 nan 0.000 0.519 31 P HA -0.146 nan 4.420 nan 0.000 0.218 31 P C 1.443 178.848 177.300 0.174 0.000 1.149 31 P CA 1.350 64.514 63.100 0.107 0.000 0.817 31 P CB -0.136 31.564 31.700 0.000 0.000 0.785 32 H N -0.735 118.364 119.070 0.048 0.000 2.387 32 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 32 H C 1.649 176.966 175.328 -0.019 0.000 1.090 32 H CA 0.967 57.014 56.048 -0.001 0.000 1.332 32 H CB -0.832 28.894 29.762 -0.060 0.000 1.386 32 H HN 0.081 nan 8.280 nan 0.000 0.516 33 C N -0.199 119.195 119.300 0.156 0.000 2.450 33 C HA -0.089 4.370 4.460 -0.000 0.000 0.279 33 C C 2.526 177.516 174.990 -0.001 0.000 1.335 33 C CA 0.534 59.635 59.018 0.138 0.000 1.749 33 C CB -1.361 26.576 27.740 0.328 0.000 1.963 33 C HN 0.584 nan 8.230 nan 0.000 0.501 34 Y N 2.106 122.306 120.300 -0.168 0.000 2.128 34 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 34 Y C 2.711 178.412 175.900 -0.331 0.000 1.154 34 Y CA 2.355 60.114 58.100 -0.569 0.000 1.149 34 Y CB -0.635 37.696 38.460 -0.214 0.000 0.976 34 Y HN 0.316 nan 8.280 nan 0.000 0.505 35 Q N -0.403 119.492 119.800 0.158 0.000 2.045 35 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 35 Q C 1.985 178.041 176.000 0.093 0.000 0.991 35 Q CA 2.416 58.306 55.803 0.144 0.000 0.851 35 Q CB -0.834 28.039 28.738 0.225 0.000 0.911 35 Q HN 0.461 nan 8.270 nan 0.000 0.418 36 F N 0.261 120.150 119.950 -0.102 0.000 2.134 36 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 36 F C 2.343 177.977 175.800 -0.278 0.000 1.097 36 F CA 1.699 59.610 58.000 -0.149 0.000 1.264 36 F CB -0.505 38.422 39.000 -0.122 0.000 1.001 36 F HN 0.289 nan 8.300 nan 0.000 0.479 37 E N -0.146 119.915 120.200 -0.232 0.000 2.075 37 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 37 E C 1.938 178.173 176.600 -0.608 0.000 0.969 37 E CA 1.239 57.409 56.400 -0.383 0.000 0.815 37 E CB -0.149 29.306 29.700 -0.409 0.000 0.776 37 E HN 0.149 nan 8.360 nan 0.000 0.457 38 E N -0.370 119.361 120.200 -0.782 0.000 2.318 38 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 38 E C 1.895 178.076 176.600 -0.699 0.000 0.998 38 E CA 0.590 56.515 56.400 -0.791 0.000 0.859 38 E CB 0.670 29.695 29.700 -1.125 0.000 0.812 38 E HN 0.207 nan 8.360 nan 0.000 0.492 39 V N 0.223 119.820 119.914 -0.527 0.000 2.743 39 V HA -0.044 4.076 4.120 -0.000 0.000 0.237 39 V C 1.904 177.834 176.094 -0.273 0.000 1.113 39 V CA 0.528 62.659 62.300 -0.281 0.000 1.141 39 V CB -0.079 31.695 31.823 -0.081 0.000 0.873 39 V HN 0.088 nan 8.190 nan 0.000 0.486 40 L N -0.588 120.473 121.223 -0.270 0.000 2.307 40 L HA 0.237 4.577 4.340 -0.000 0.000 0.211 40 L C 0.970 177.772 176.870 -0.113 0.000 1.099 40 L CA 0.809 55.557 54.840 -0.154 0.000 0.816 40 L CB -1.062 40.886 42.059 -0.185 0.000 0.952 40 L HN 0.458 nan 8.230 nan 0.000 0.455 41 H N -1.328 117.653 119.070 -0.148 0.000 2.692 41 H HA -0.179 4.377 4.556 -0.000 0.000 0.316 41 H C 1.550 176.776 175.328 -0.171 0.000 1.176 41 H CA 0.408 56.372 56.048 -0.140 0.000 1.142 41 H CB -1.201 28.502 29.762 -0.098 0.000 1.475 41 H HN 0.178 nan 8.280 nan 0.000 0.423 42 I N 0.270 120.714 120.570 -0.210 0.000 2.127 42 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 42 I C 2.301 178.326 176.117 -0.153 0.000 1.075 42 I CA 1.697 62.803 61.300 -0.323 0.000 1.334 42 I CB -0.878 36.713 38.000 -0.682 0.000 1.040 42 I HN 0.266 nan 8.210 nan 0.000 0.405 43 S N 0.908 116.556 115.700 -0.087 0.000 2.368 43 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 43 S C 1.606 176.199 174.600 -0.011 0.000 1.044 43 S CA 1.824 60.006 58.200 -0.030 0.000 1.062 43 S CB -0.456 62.728 63.200 -0.027 0.000 0.931 43 S HN 0.444 nan 8.310 nan 0.000 0.440 44 D N 1.346 121.745 120.400 -0.001 0.000 2.104 44 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 44 D C 1.864 178.157 176.300 -0.011 0.000 0.994 44 D CA 0.849 54.849 54.000 0.001 0.000 0.830 44 D CB -0.569 40.233 40.800 0.003 0.000 0.959 44 D HN 0.320 nan 8.370 nan 0.000 0.452 45 N N 0.224 118.912 118.700 -0.020 0.000 2.188 45 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 45 N C 1.986 177.488 175.510 -0.013 0.000 1.018 45 N CA 0.458 53.493 53.050 -0.025 0.000 0.858 45 N CB 0.089 38.551 38.487 -0.041 0.000 0.989 45 N HN 0.069 nan 8.380 nan 0.000 0.426 46 V N 1.929 121.841 119.914 -0.005 0.000 2.295 46 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 46 V C 2.533 178.635 176.094 0.012 0.000 1.049 46 V CA 1.536 63.851 62.300 0.025 0.000 1.024 46 V CB -0.466 31.395 31.823 0.062 0.000 0.648 46 V HN 0.318 nan 8.190 nan 0.000 0.447 47 K N 0.306 120.709 120.400 0.007 0.000 2.032 47 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 47 K C 2.230 178.830 176.600 -0.001 0.000 1.048 47 K CA 1.747 58.036 56.287 0.004 0.000 0.927 47 K CB -0.186 32.316 32.500 0.004 0.000 0.712 47 K HN 0.371 nan 8.250 nan 0.000 0.441 48 K N 0.299 120.697 120.400 -0.004 0.000 2.160 48 K HA -0.159 4.160 4.320 -0.000 0.000 0.206 48 K C 1.648 178.245 176.600 -0.005 0.000 1.047 48 K CA 1.490 57.773 56.287 -0.007 0.000 0.930 48 K CB 0.024 32.517 32.500 -0.011 0.000 0.720 48 K HN 0.138 nan 8.250 nan 0.000 0.450 49 K N 0.272 120.670 120.400 -0.003 0.000 2.358 49 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 49 K C -0.068 176.529 176.600 -0.005 0.000 1.025 49 K CA -0.166 56.119 56.287 -0.002 0.000 1.104 49 K CB 0.408 32.909 32.500 0.002 0.000 0.855 49 K HN 0.027 nan 8.250 nan 0.000 0.531 50 L N 3.002 124.221 121.223 -0.006 0.000 2.350 50 L HA 0.240 4.579 4.340 -0.000 0.000 0.275 50 L C -1.780 175.084 176.870 -0.011 0.000 1.099 50 L CA -1.936 52.898 54.840 -0.011 0.000 0.808 50 L CB 0.368 42.422 42.059 -0.009 0.000 1.149 50 L HN -0.012 nan 8.230 nan 0.000 0.442 51 P HA 0.161 nan 4.420 nan 0.000 0.286 51 P C -0.682 176.611 177.300 -0.012 0.000 1.293 51 P CA -0.537 62.555 63.100 -0.014 0.000 0.770 51 P CB 0.737 32.426 31.700 -0.019 0.000 1.206 52 E N -1.342 118.852 120.200 -0.010 0.000 2.318 52 E HA 0.403 4.752 4.350 -0.000 0.000 0.265 52 E C 1.204 177.798 176.600 -0.009 0.000 1.069 52 E CA 0.341 56.736 56.400 -0.008 0.000 0.893 52 E CB 0.514 30.210 29.700 -0.006 0.000 1.076 52 E HN 0.788 nan 8.360 nan 0.000 0.414 53 G N 0.844 109.639 108.800 -0.008 0.000 2.241 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 53 G C 0.042 174.938 174.900 -0.008 0.000 0.998 53 G CA 0.245 45.341 45.100 -0.008 0.000 0.621 53 G HN 0.355 nan 8.290 nan 0.000 0.519 54 V N 1.682 121.590 119.914 -0.010 0.000 2.318 54 V HA 0.737 4.857 4.120 -0.000 0.000 0.271 54 V C 0.644 176.733 176.094 -0.007 0.000 1.030 54 V CA 0.191 62.484 62.300 -0.010 0.000 0.844 54 V CB 0.698 32.511 31.823 -0.015 0.000 1.015 54 V HN 0.816 nan 8.190 nan 0.000 0.460 55 K N 4.989 125.384 120.400 -0.007 0.000 2.098 55 K HA 0.871 5.191 4.320 -0.000 0.000 0.258 55 K C -0.507 176.086 176.600 -0.011 0.000 0.973 55 K CA -0.669 55.614 56.287 -0.006 0.000 0.898 55 K CB 1.353 33.850 32.500 -0.005 0.000 1.057 55 K HN 0.687 nan 8.250 nan 0.000 0.447 56 M N 2.122 121.716 119.600 -0.011 0.000 2.294 56 M HA 0.365 4.845 4.480 -0.000 0.000 0.335 56 M C -0.776 175.501 176.300 -0.039 0.000 1.079 56 M CA -0.745 54.544 55.300 -0.019 0.000 0.982 56 M CB 2.249 34.848 32.600 -0.002 0.000 1.651 56 M HN 0.721 nan 8.290 nan 0.000 0.437 57 T N 2.806 117.300 114.554 -0.099 0.000 2.829 57 T HA 0.449 4.799 4.350 -0.000 0.000 0.280 57 T C -0.716 173.837 174.700 -0.246 0.000 0.999 57 T CA -0.821 61.161 62.100 -0.197 0.000 0.983 57 T CB 1.875 70.525 68.868 -0.362 0.000 0.968 57 T HN 0.525 nan 8.240 nan 0.000 0.446 58 K N 2.664 123.003 120.400 -0.101 0.000 2.463 58 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 58 K C -1.732 175.116 176.600 0.413 0.000 0.942 58 K CA -0.681 55.641 56.287 0.057 0.000 0.814 58 K CB 0.995 33.601 32.500 0.177 0.000 1.122 58 K HN 0.461 nan 8.250 nan 0.000 0.425 59 Y N 1.623 122.047 120.300 0.206 0.000 2.446 59 Y HA 0.284 4.833 4.550 -0.001 0.000 0.345 59 Y C 0.280 176.270 175.900 0.151 0.000 0.984 59 Y CA -1.192 57.074 58.100 0.276 0.000 1.058 59 Y CB 1.173 39.678 38.460 0.074 0.000 1.220 59 Y HN 0.534 nan 8.280 nan 0.000 0.455 60 H N 2.302 121.411 119.070 0.064 0.000 2.511 60 H HA 0.567 5.123 4.556 -0.000 0.000 0.346 60 H C -0.857 174.356 175.328 -0.192 0.000 1.128 60 H CA -0.349 55.389 56.048 -0.518 0.000 1.342 60 H CB 1.668 31.073 29.762 -0.594 0.000 1.470 60 H HN 0.567 nan 8.280 nan 0.000 0.546 61 V N 2.598 122.093 119.914 -0.699 0.000 2.667 61 V HA 0.250 4.370 4.120 -0.000 0.000 0.308 61 V C 0.455 176.248 176.094 -0.503 0.000 1.048 61 V CA -0.814 61.174 62.300 -0.521 0.000 0.928 61 V CB 1.742 33.052 31.823 -0.854 0.000 1.004 61 V HN 0.902 nan 8.190 nan 0.000 0.444 62 N N 2.282 120.810 118.700 -0.287 0.000 2.236 62 N HA 0.035 4.775 4.740 -0.000 0.000 0.196 62 N C 0.886 176.326 175.510 -0.117 0.000 1.114 62 N CA 0.663 53.638 53.050 -0.126 0.000 0.859 62 N CB -0.442 38.038 38.487 -0.012 0.000 0.982 62 N HN 0.810 nan 8.380 nan 0.000 0.493 63 F N -0.870 119.049 119.950 -0.053 0.000 2.748 63 F HA 0.411 4.937 4.527 -0.000 0.000 0.299 63 F C 0.299 176.071 175.800 -0.048 0.000 1.154 63 F CA -0.449 57.521 58.000 -0.050 0.000 1.446 63 F CB -0.383 38.587 39.000 -0.050 0.000 1.112 63 F HN -0.160 nan 8.300 nan 0.000 0.584 64 M N 0.949 120.503 119.600 -0.077 0.000 2.363 64 M HA 0.506 4.986 4.480 -0.000 0.000 0.343 64 M C 1.219 177.380 176.300 -0.233 0.000 1.165 64 M CA -0.259 55.035 55.300 -0.010 0.000 1.046 64 M CB 0.600 33.247 32.600 0.078 0.000 1.648 64 M HN 0.373 nan 8.290 nan 0.000 0.452 65 G N 1.313 109.811 108.800 -0.504 0.000 2.159 65 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.256 65 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.256 65 G C 0.695 175.270 174.900 -0.542 0.000 0.977 65 G CA 0.487 44.880 45.100 -1.177 0.000 0.652 65 G HN 1.450 nan 8.290 nan 0.000 0.531 66 G N 0.154 108.798 108.800 -0.260 0.000 2.574 66 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.286 66 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.286 66 G C 0.747 175.592 174.900 -0.091 0.000 1.212 66 G CA 1.046 46.068 45.100 -0.130 0.000 0.979 66 G HN 0.762 nan 8.290 nan 0.000 0.557 67 D N -0.335 120.032 120.400 -0.055 0.000 2.133 67 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 67 D C 2.516 178.812 176.300 -0.006 0.000 0.997 67 D CA 1.518 55.508 54.000 -0.016 0.000 0.840 67 D CB -0.217 40.583 40.800 -0.000 0.000 0.947 67 D HN 0.335 nan 8.370 nan 0.000 0.452 68 L N 0.408 121.610 121.223 -0.035 0.000 2.201 68 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 68 L C 2.140 179.007 176.870 -0.005 0.000 1.105 68 L CA 1.574 56.411 54.840 -0.005 0.000 0.775 68 L CB -0.760 41.296 42.059 -0.006 0.000 0.913 68 L HN 0.056 nan 8.230 nan 0.000 0.440 69 G N -0.527 108.226 108.800 -0.078 0.000 2.446 69 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 69 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 69 G C 1.581 176.503 174.900 0.037 0.000 1.168 69 G CA 0.717 45.801 45.100 -0.027 0.000 0.771 69 G HN 0.302 nan 8.290 nan 0.000 0.551 70 K N 1.039 121.450 120.400 0.018 0.000 2.057 70 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 70 K C 1.979 178.610 176.600 0.053 0.000 1.049 70 K CA 1.198 57.501 56.287 0.027 0.000 0.931 70 K CB -0.593 31.918 32.500 0.018 0.000 0.714 70 K HN 0.216 nan 8.250 nan 0.000 0.440 71 D N 1.056 121.526 120.400 0.117 0.000 2.144 71 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 71 D C 2.109 178.547 176.300 0.231 0.000 0.984 71 D CA 0.687 54.850 54.000 0.272 0.000 0.834 71 D CB -0.112 40.857 40.800 0.282 0.000 0.955 71 D HN 0.112 nan 8.370 nan 0.000 0.465 72 L N 0.522 121.802 121.223 0.094 0.000 2.141 72 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 72 L C 2.435 179.175 176.870 -0.217 0.000 1.094 72 L CA 0.963 55.784 54.840 -0.031 0.000 0.763 72 L CB -0.400 41.614 42.059 -0.075 0.000 0.908 72 L HN -0.003 nan 8.230 nan 0.000 0.437 73 T N -1.306 113.166 114.554 -0.136 0.000 2.777 73 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 73 T C 1.827 176.542 174.700 0.025 0.000 1.040 73 T CA 1.298 63.400 62.100 0.003 0.000 1.141 73 T CB -0.083 68.850 68.868 0.107 0.000 0.868 73 T HN 0.326 nan 8.240 nan 0.000 0.444 74 Q N 0.463 120.216 119.800 -0.079 0.000 2.119 74 Q HA -0.004 4.336 4.340 -0.000 0.000 0.201 74 Q C 2.468 178.367 176.000 -0.168 0.000 0.972 74 Q CA 1.243 56.863 55.803 -0.305 0.000 0.847 74 Q CB -0.258 28.012 28.738 -0.779 0.000 0.903 74 Q HN 0.533 nan 8.270 nan 0.000 0.433 75 A N 0.560 123.469 122.820 0.149 0.000 1.933 75 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 75 A C 1.817 179.631 177.584 0.384 0.000 1.175 75 A CA 1.109 53.328 52.037 0.303 0.000 0.628 75 A CB -1.276 17.996 19.000 0.453 0.000 0.814 75 A HN 0.807 nan 8.150 nan 0.000 0.444 76 W N 0.598 122.012 121.300 0.189 0.000 2.388 76 W HA -0.143 4.517 4.660 0.000 0.000 0.294 76 W C 2.285 178.919 176.519 0.192 0.000 1.212 76 W CA 1.433 58.947 57.345 0.281 0.000 1.271 76 W CB -0.082 29.536 29.460 0.263 0.000 1.126 76 W HN 0.443 nan 8.180 nan 0.000 0.535 77 A N 0.333 123.200 122.820 0.079 0.000 1.902 77 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 77 A C 2.030 179.536 177.584 -0.129 0.000 1.181 77 A CA 2.185 54.174 52.037 -0.081 0.000 0.623 77 A CB -1.190 17.741 19.000 -0.116 0.000 0.818 77 A HN 0.118 nan 8.150 nan 0.000 0.443 78 V N -0.031 119.806 119.914 -0.128 0.000 2.287 78 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 78 V C 3.086 179.175 176.094 -0.007 0.000 1.053 78 V CA 2.116 64.325 62.300 -0.151 0.000 1.027 78 V CB -1.368 30.232 31.823 -0.372 0.000 0.646 78 V HN 0.640 nan 8.190 nan 0.000 0.447 79 A N -0.638 122.259 122.820 0.128 0.000 1.892 79 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 79 A C 2.252 179.726 177.584 -0.182 0.000 1.188 79 A CA 2.556 54.651 52.037 0.096 0.000 0.631 79 A CB -0.524 18.471 19.000 -0.007 0.000 0.822 79 A HN 0.518 nan 8.150 nan 0.000 0.447 80 M N -0.843 118.547 119.600 -0.351 0.000 2.132 80 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 80 M C 2.572 178.800 176.300 -0.120 0.000 1.065 80 M CA 1.409 56.545 55.300 -0.274 0.000 1.122 80 M CB -0.449 31.996 32.600 -0.259 0.000 1.365 80 M HN 0.498 nan 8.290 nan 0.000 0.411 81 A N 0.362 123.125 122.820 -0.095 0.000 1.902 81 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 81 A C 1.976 179.543 177.584 -0.028 0.000 1.181 81 A CA 1.379 53.382 52.037 -0.056 0.000 0.623 81 A CB -0.785 18.175 19.000 -0.068 0.000 0.818 81 A HN 0.490 nan 8.150 nan 0.000 0.443 82 L N -1.237 119.981 121.223 -0.009 0.000 2.558 82 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 82 L C 1.526 178.408 176.870 0.021 0.000 1.128 82 L CA 0.419 55.275 54.840 0.026 0.000 0.868 82 L CB -0.257 41.851 42.059 0.082 0.000 1.006 82 L HN 0.567 nan 8.230 nan 0.000 0.454 83 G N 1.090 109.883 108.800 -0.011 0.000 2.246 83 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 83 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 83 G C 0.532 175.428 174.900 -0.006 0.000 1.055 83 G CA 0.410 45.498 45.100 -0.020 0.000 0.851 83 G HN 0.347 nan 8.290 nan 0.000 0.500 84 V N -3.344 116.570 119.914 0.001 0.000 3.043 84 V HA 0.501 4.620 4.120 -0.000 0.000 0.357 84 V C 1.605 177.690 176.094 -0.014 0.000 1.372 84 V CA 0.789 63.096 62.300 0.012 0.000 1.214 84 V CB 0.338 32.195 31.823 0.057 0.000 1.224 84 V HN 0.248 nan 8.190 nan 0.000 0.507 85 E N 1.161 121.335 120.200 -0.043 0.000 2.070 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 85 E C 1.464 178.156 176.600 0.153 0.000 1.004 85 E CA 2.087 58.495 56.400 0.015 0.000 0.805 85 E CB -0.163 29.536 29.700 -0.002 0.000 0.744 85 E HN 0.617 nan 8.360 nan 0.000 0.451 86 D N -0.354 120.101 120.400 0.091 0.000 2.363 86 D HA -0.032 4.607 4.640 -0.000 0.000 0.220 86 D C 1.017 177.353 176.300 0.061 0.000 0.994 86 D CA 0.650 54.705 54.000 0.090 0.000 0.890 86 D CB 0.139 40.975 40.800 0.060 0.000 0.906 86 D HN 0.187 nan 8.370 nan 0.000 0.530 87 K N -0.292 120.125 120.400 0.028 0.000 2.348 87 K HA 0.056 4.375 4.320 -0.000 0.000 0.194 87 K C 1.765 178.330 176.600 -0.059 0.000 1.052 87 K CA 0.243 56.521 56.287 -0.014 0.000 1.004 87 K CB 1.060 33.540 32.500 -0.034 0.000 0.873 87 K HN 0.052 nan 8.250 nan 0.000 0.523 88 V N -3.193 116.680 119.914 -0.069 0.000 3.645 88 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 88 V C 1.626 177.738 176.094 0.031 0.000 1.356 88 V CA 0.286 62.481 62.300 -0.176 0.000 1.051 88 V CB 0.286 31.754 31.823 -0.592 0.000 0.828 88 V HN -0.035 nan 8.190 nan 0.000 0.441 89 T N 1.729 116.430 114.554 0.244 0.000 2.674 89 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 89 T C 1.960 176.890 174.700 0.385 0.000 1.039 89 T CA 2.264 64.633 62.100 0.448 0.000 1.150 89 T CB -0.225 68.911 68.868 0.446 0.000 0.864 89 T HN 0.355 nan 8.240 nan 0.000 0.427 90 V N 2.809 122.869 119.914 0.243 0.000 2.237 90 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 90 V C -0.352 175.843 176.094 0.168 0.000 1.046 90 V CA 1.780 64.201 62.300 0.202 0.000 1.007 90 V CB -1.605 30.287 31.823 0.116 0.000 0.638 90 V HN 0.402 nan 8.190 nan 0.000 0.445 91 P HA -0.136 nan 4.420 nan 0.000 0.220 91 P C 1.881 179.182 177.300 0.002 0.000 1.148 91 P CA 1.466 64.588 63.100 0.036 0.000 0.803 91 P CB 0.000 31.687 31.700 -0.022 0.000 0.782 92 L N -2.175 118.984 121.223 -0.107 0.000 2.027 92 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 92 L C 2.691 179.473 176.870 -0.147 0.000 1.074 92 L CA 1.332 55.963 54.840 -0.348 0.000 0.745 92 L CB -1.033 40.414 42.059 -1.021 0.000 0.898 92 L HN -0.162 nan 8.230 nan 0.000 0.433 93 F N 0.736 120.769 119.950 0.139 0.000 2.091 93 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 93 F C 2.617 178.641 175.800 0.373 0.000 1.103 93 F CA 1.647 59.884 58.000 0.395 0.000 1.228 93 F CB -0.438 38.739 39.000 0.294 0.000 0.984 93 F HN 0.109 nan 8.300 nan 0.000 0.477 94 E N -0.721 119.763 120.200 0.473 0.000 2.072 94 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 94 E C 2.568 179.289 176.600 0.201 0.000 0.985 94 E CA 0.920 57.532 56.400 0.352 0.000 0.801 94 E CB -0.648 29.197 29.700 0.242 0.000 0.750 94 E HN 0.470 nan 8.360 nan 0.000 0.452 95 G N 0.778 109.661 108.800 0.138 0.000 2.408 95 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 95 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 95 G C 1.712 176.663 174.900 0.085 0.000 1.150 95 G CA 0.573 45.719 45.100 0.077 0.000 0.776 95 G HN 0.104 nan 8.290 nan 0.000 0.542 96 V N 0.004 119.990 119.914 0.120 0.000 2.346 96 V HA -0.111 4.008 4.120 -0.000 0.000 0.244 96 V C 2.685 178.825 176.094 0.077 0.000 1.037 96 V CA 2.032 64.411 62.300 0.131 0.000 1.029 96 V CB -0.191 31.755 31.823 0.205 0.000 0.663 96 V HN 0.402 nan 8.190 nan 0.000 0.454 97 Q N -1.031 118.838 119.800 0.115 0.000 2.423 97 Q HA 0.055 4.394 4.340 -0.000 0.000 0.231 97 Q C 2.100 178.047 176.000 -0.088 0.000 0.894 97 Q CA 0.287 56.081 55.803 -0.015 0.000 0.938 97 Q CB 0.420 29.157 28.738 -0.001 0.000 1.079 97 Q HN 0.511 nan 8.270 nan 0.000 0.552 98 K N 0.861 121.254 120.400 -0.011 0.000 2.020 98 K HA -0.057 4.262 4.320 -0.000 0.000 0.206 98 K C 2.069 178.666 176.600 -0.005 0.000 1.038 98 K CA 1.782 58.050 56.287 -0.031 0.000 0.947 98 K CB 0.127 32.661 32.500 0.056 0.000 0.744 98 K HN 0.167 nan 8.250 nan 0.000 0.442 99 T N -1.460 113.112 114.554 0.030 0.000 3.054 99 T HA 0.039 4.388 4.350 -0.000 0.000 0.259 99 T C 0.316 175.027 174.700 0.018 0.000 1.092 99 T CA 0.103 62.217 62.100 0.023 0.000 1.121 99 T CB 0.034 68.922 68.868 0.033 0.000 0.912 99 T HN 0.369 nan 8.240 nan 0.000 0.489 100 Q N 0.952 120.766 119.800 0.023 0.000 2.475 100 Q HA -0.186 4.154 4.340 -0.000 0.000 0.280 100 Q C 0.734 176.755 176.000 0.034 0.000 1.234 100 Q CA 1.064 56.882 55.803 0.026 0.000 0.873 100 Q CB -2.649 26.094 28.738 0.008 0.000 1.256 100 Q HN 0.896 nan 8.270 nan 0.000 0.475 101 T N -3.266 111.308 114.554 0.035 0.000 3.081 101 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 101 T C 0.741 175.459 174.700 0.029 0.000 1.100 101 T CA -0.072 62.044 62.100 0.027 0.000 1.038 101 T CB 0.227 69.107 68.868 0.020 0.000 0.962 101 T HN 0.311 nan 8.240 nan 0.000 0.516 102 I N 1.963 122.559 120.570 0.044 0.000 2.291 102 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 102 I C 0.981 177.144 176.117 0.077 0.000 1.050 102 I CA -0.663 60.666 61.300 0.048 0.000 1.245 102 I CB 1.127 39.154 38.000 0.044 0.000 1.405 102 I HN 0.033 nan 8.210 nan 0.000 0.478 103 R N 2.869 123.403 120.500 0.057 0.000 2.517 103 R HA 0.180 4.520 4.340 -0.000 0.000 0.265 103 R C 0.079 176.408 176.300 0.047 0.000 0.921 103 R CA -0.008 56.134 56.100 0.069 0.000 1.054 103 R CB 0.879 31.213 30.300 0.056 0.000 1.340 103 R HN 0.700 nan 8.270 nan 0.000 0.551 104 S N -1.619 114.096 115.700 0.024 0.000 2.651 104 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 104 S C 0.695 175.284 174.600 -0.019 0.000 1.148 104 S CA -0.410 57.791 58.200 0.002 0.000 0.837 104 S CB 1.813 65.003 63.200 -0.016 0.000 1.138 104 S HN -0.008 nan 8.310 nan 0.000 0.478 105 A N 1.286 124.080 122.820 -0.043 0.000 1.933 105 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 105 A C 2.299 179.767 177.584 -0.193 0.000 1.175 105 A CA 2.179 54.146 52.037 -0.116 0.000 0.628 105 A CB -1.435 17.462 19.000 -0.171 0.000 0.814 105 A HN 1.048 nan 8.150 nan 0.000 0.444 106 S N -0.251 115.355 115.700 -0.157 0.000 2.382 106 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 106 S C 1.575 176.089 174.600 -0.142 0.000 1.027 106 S CA 1.688 59.789 58.200 -0.165 0.000 0.991 106 S CB -0.491 62.640 63.200 -0.115 0.000 0.823 106 S HN 0.604 nan 8.310 nan 0.000 0.469 107 D N 1.061 121.408 120.400 -0.088 0.000 2.183 107 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 107 D C 1.893 178.160 176.300 -0.054 0.000 0.969 107 D CA 0.893 54.859 54.000 -0.058 0.000 0.842 107 D CB -0.319 40.469 40.800 -0.021 0.000 0.957 107 D HN 0.473 nan 8.370 nan 0.000 0.484 108 I N 0.769 121.310 120.570 -0.049 0.000 2.142 108 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 108 I C 2.679 178.773 176.117 -0.038 0.000 1.078 108 I CA 0.851 62.161 61.300 0.017 0.000 1.343 108 I CB -0.247 37.797 38.000 0.074 0.000 1.046 108 I HN -0.100 nan 8.210 nan 0.000 0.405 109 R N 1.162 121.467 120.500 -0.326 0.000 2.103 109 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 109 R C 1.902 177.972 176.300 -0.384 0.000 1.142 109 R CA 2.177 57.816 56.100 -0.767 0.000 0.960 109 R CB -0.258 29.581 30.300 -0.769 0.000 0.858 109 R HN 0.314 nan 8.270 nan 0.000 0.439 110 D N -0.167 120.110 120.400 -0.205 0.000 2.149 110 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 110 D C 1.910 178.178 176.300 -0.055 0.000 0.990 110 D CA 1.254 55.187 54.000 -0.111 0.000 0.839 110 D CB -0.187 40.565 40.800 -0.080 0.000 0.948 110 D HN 0.122 nan 8.370 nan 0.000 0.460 111 V N 0.502 120.403 119.914 -0.022 0.000 2.343 111 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 111 V C 2.158 178.233 176.094 -0.031 0.000 1.051 111 V CA 1.323 63.609 62.300 -0.025 0.000 1.036 111 V CB -0.518 31.280 31.823 -0.042 0.000 0.654 111 V HN 0.071 nan 8.190 nan 0.000 0.451 112 F N -0.347 119.530 119.950 -0.122 0.000 2.134 112 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 112 F C 2.133 177.899 175.800 -0.057 0.000 1.097 112 F CA 1.569 59.537 58.000 -0.054 0.000 1.264 112 F CB -0.543 38.444 39.000 -0.021 0.000 1.001 112 F HN 0.073 nan 8.300 nan 0.000 0.479 113 I N -0.012 120.596 120.570 0.062 0.000 2.179 113 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 113 I C 1.877 178.001 176.117 0.013 0.000 1.088 113 I CA 1.188 62.499 61.300 0.019 0.000 1.357 113 I CB -0.507 37.470 38.000 -0.038 0.000 1.051 113 I HN 0.101 nan 8.210 nan 0.000 0.409 114 N N 1.049 119.745 118.700 -0.006 0.000 2.453 114 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 114 N C 1.488 176.991 175.510 -0.012 0.000 1.041 114 N CA 1.221 54.264 53.050 -0.011 0.000 0.900 114 N CB -0.157 38.319 38.487 -0.018 0.000 0.961 114 N HN 0.350 nan 8.380 nan 0.000 0.443 115 A N -0.567 122.242 122.820 -0.018 0.000 2.275 115 A HA 0.490 4.810 4.320 -0.000 0.000 0.212 115 A C 1.488 179.075 177.584 0.005 0.000 1.201 115 A CA 0.696 52.716 52.037 -0.028 0.000 0.843 115 A CB 0.046 18.989 19.000 -0.094 0.000 0.873 115 A HN 0.283 nan 8.150 nan 0.000 0.492 116 G N -1.133 107.683 108.800 0.027 0.000 2.211 116 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.201 116 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.201 116 G C -0.073 174.869 174.900 0.069 0.000 0.997 116 G CA -0.078 45.046 45.100 0.040 0.000 0.652 116 G HN 0.332 nan 8.290 nan 0.000 0.500 117 I N 2.984 123.622 120.570 0.113 0.000 2.308 117 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 117 I C 0.766 176.962 176.117 0.133 0.000 1.078 117 I CA -0.666 60.733 61.300 0.166 0.000 1.292 117 I CB 0.890 39.085 38.000 0.325 0.000 1.423 117 I HN -0.107 nan 8.210 nan 0.000 0.493 118 K N 4.557 125.014 120.400 0.095 0.000 2.527 118 K HA 0.011 4.331 4.320 -0.000 0.000 0.278 118 K C 1.420 178.069 176.600 0.083 0.000 0.981 118 K CA 0.460 56.788 56.287 0.067 0.000 1.009 118 K CB 0.501 33.032 32.500 0.052 0.000 0.895 118 K HN 0.838 nan 8.250 nan 0.000 0.493 119 G N 3.020 111.845 108.800 0.042 0.000 2.469 119 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 119 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 119 G C 1.207 176.151 174.900 0.073 0.000 1.136 119 G CA 0.822 45.941 45.100 0.031 0.000 0.759 119 G HN 0.617 nan 8.290 nan 0.000 0.562 120 E N 0.029 120.261 120.200 0.054 0.000 2.072 120 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 120 E C 2.267 178.905 176.600 0.064 0.000 0.985 120 E CA 1.063 57.492 56.400 0.049 0.000 0.801 120 E CB -0.196 29.523 29.700 0.031 0.000 0.750 120 E HN 0.650 nan 8.360 nan 0.000 0.452 121 E N -0.456 119.791 120.200 0.078 0.000 2.077 121 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 121 E C 1.892 178.550 176.600 0.096 0.000 0.989 121 E CA 0.857 57.304 56.400 0.079 0.000 0.800 121 E CB -0.151 29.601 29.700 0.086 0.000 0.746 121 E HN 0.377 nan 8.360 nan 0.000 0.452 122 Y N 1.671 121.972 120.300 0.002 0.000 2.145 122 Y HA -0.234 4.316 4.550 -0.001 0.000 0.286 122 Y C 1.821 177.712 175.900 -0.015 0.000 1.145 122 Y CA 2.127 60.204 58.100 -0.038 0.000 1.148 122 Y CB -0.071 38.335 38.460 -0.090 0.000 0.981 122 Y HN 0.080 nan 8.280 nan 0.000 0.507 123 D N 0.150 120.641 120.400 0.152 0.000 2.117 123 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 123 D C 2.281 178.606 176.300 0.042 0.000 0.987 123 D CA 1.443 55.493 54.000 0.084 0.000 0.829 123 D CB -0.611 40.227 40.800 0.064 0.000 0.961 123 D HN 0.496 nan 8.370 nan 0.000 0.460 124 A N 1.135 123.966 122.820 0.018 0.000 1.877 124 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 124 A C 2.332 179.893 177.584 -0.039 0.000 1.186 124 A CA 2.398 54.433 52.037 -0.004 0.000 0.620 124 A CB -0.860 18.142 19.000 0.003 0.000 0.822 124 A HN 0.235 nan 8.150 nan 0.000 0.443 125 A N -1.145 121.633 122.820 -0.070 0.000 1.865 125 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 125 A C 2.127 179.613 177.584 -0.164 0.000 1.191 125 A CA 1.537 53.499 52.037 -0.125 0.000 0.623 125 A CB -1.174 17.729 19.000 -0.162 0.000 0.826 125 A HN 0.849 nan 8.150 nan 0.000 0.444 126 W N 1.136 122.179 121.300 -0.428 0.000 2.305 126 W HA -0.205 4.454 4.660 -0.001 0.000 0.308 126 W C 0.887 177.258 176.519 -0.247 0.000 1.226 126 W CA 2.158 59.263 57.345 -0.401 0.000 1.253 126 W CB -0.286 28.917 29.460 -0.429 0.000 1.146 126 W HN 0.406 nan 8.180 nan 0.000 0.507 127 N N 0.680 119.366 118.700 -0.022 0.000 2.322 127 N HA -0.053 4.687 4.740 -0.000 0.000 0.194 127 N C 0.437 175.809 175.510 -0.230 0.000 1.126 127 N CA 0.683 53.666 53.050 -0.112 0.000 0.845 127 N CB 0.206 38.686 38.487 -0.013 0.000 0.976 127 N HN -0.028 nan 8.380 nan 0.000 0.475 128 S N -0.552 115.025 115.700 -0.205 0.000 2.592 128 S HA 0.233 4.702 4.470 -0.000 0.000 0.271 128 S C 1.184 175.657 174.600 -0.212 0.000 1.326 128 S CA -0.595 57.496 58.200 -0.182 0.000 1.024 128 S CB 0.496 63.645 63.200 -0.084 0.000 0.921 128 S HN 0.056 nan 8.310 nan 0.000 0.527 129 F N 1.154 121.059 119.950 -0.074 0.000 2.171 129 F HA -0.079 4.447 4.527 -0.000 0.000 0.300 129 F C 2.575 178.326 175.800 -0.082 0.000 1.090 129 F CA 1.098 59.053 58.000 -0.074 0.000 1.293 129 F CB -0.509 38.460 39.000 -0.052 0.000 1.013 129 F HN 0.429 nan 8.300 nan 0.000 0.486 130 V N -0.468 119.513 119.914 0.112 0.000 2.282 130 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 130 V C 2.220 178.291 176.094 -0.038 0.000 1.057 130 V CA 1.733 64.049 62.300 0.026 0.000 1.032 130 V CB -0.627 31.200 31.823 0.008 0.000 0.645 130 V HN 0.172 nan 8.190 nan 0.000 0.447 131 V N -0.746 119.111 119.914 -0.094 0.000 2.427 131 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 131 V C 2.439 178.426 176.094 -0.179 0.000 1.051 131 V CA 1.807 64.005 62.300 -0.170 0.000 1.048 131 V CB -0.621 31.044 31.823 -0.264 0.000 0.666 131 V HN 0.527 nan 8.190 nan 0.000 0.456 132 K N -0.139 120.169 120.400 -0.155 0.000 2.032 132 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 132 K C 2.516 179.074 176.600 -0.070 0.000 1.048 132 K CA 1.812 58.026 56.287 -0.122 0.000 0.927 132 K CB -0.434 32.026 32.500 -0.067 0.000 0.712 132 K HN 0.422 nan 8.250 nan 0.000 0.441 133 S N 1.105 116.788 115.700 -0.027 0.000 2.368 133 S HA -0.095 4.374 4.470 -0.000 0.000 0.225 133 S C 1.960 176.523 174.600 -0.062 0.000 1.030 133 S CA 0.974 59.158 58.200 -0.025 0.000 0.999 133 S CB -0.148 63.049 63.200 -0.004 0.000 0.844 133 S HN 0.208 nan 8.310 nan 0.000 0.459 134 L N 0.841 122.016 121.223 -0.080 0.000 2.141 134 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 134 L C 2.430 179.217 176.870 -0.138 0.000 1.094 134 L CA 0.655 55.432 54.840 -0.106 0.000 0.763 134 L CB -0.398 41.607 42.059 -0.091 0.000 0.908 134 L HN 0.226 nan 8.230 nan 0.000 0.437 135 V N -0.015 119.822 119.914 -0.128 0.000 2.295 135 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 135 V C 2.732 178.764 176.094 -0.103 0.000 1.049 135 V CA 1.889 64.118 62.300 -0.118 0.000 1.024 135 V CB -0.825 30.910 31.823 -0.146 0.000 0.648 135 V HN 0.490 nan 8.190 nan 0.000 0.447 136 A N -0.832 121.935 122.820 -0.089 0.000 1.902 136 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 136 A C 2.236 179.773 177.584 -0.079 0.000 1.181 136 A CA 2.217 54.214 52.037 -0.066 0.000 0.623 136 A CB -0.592 18.381 19.000 -0.045 0.000 0.818 136 A HN 0.617 nan 8.150 nan 0.000 0.443 137 Q N -0.571 119.159 119.800 -0.115 0.000 2.061 137 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 137 Q C 2.233 178.065 176.000 -0.280 0.000 0.984 137 Q CA 2.088 57.799 55.803 -0.153 0.000 0.846 137 Q CB -0.196 28.446 28.738 -0.159 0.000 0.902 137 Q HN 0.798 nan 8.270 nan 0.000 0.421 138 Q N -0.087 119.458 119.800 -0.426 0.000 2.084 138 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 138 Q C 1.960 177.951 176.000 -0.015 0.000 0.978 138 Q CA 1.683 57.233 55.803 -0.422 0.000 0.844 138 Q CB 0.007 28.596 28.738 -0.249 0.000 0.898 138 Q HN 0.491 nan 8.270 nan 0.000 0.426 139 E N 0.809 120.995 120.200 -0.023 0.000 2.072 139 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 139 E C 1.919 178.540 176.600 0.036 0.000 0.985 139 E CA 0.812 57.225 56.400 0.023 0.000 0.801 139 E CB -0.020 29.679 29.700 -0.001 0.000 0.750 139 E HN 0.171 nan 8.360 nan 0.000 0.452 140 K N 0.782 121.194 120.400 0.020 0.000 2.057 140 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 140 K C 2.163 178.810 176.600 0.077 0.000 1.049 140 K CA 1.164 57.470 56.287 0.032 0.000 0.931 140 K CB -0.100 32.411 32.500 0.019 0.000 0.714 140 K HN 0.088 nan 8.250 nan 0.000 0.440 141 A N 1.086 124.005 122.820 0.165 0.000 1.902 141 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 141 A C 2.327 180.078 177.584 0.278 0.000 1.181 141 A CA 1.907 54.132 52.037 0.313 0.000 0.623 141 A CB -0.826 18.528 19.000 0.590 0.000 0.818 141 A HN 0.479 nan 8.150 nan 0.000 0.443 142 A N -0.159 122.778 122.820 0.195 0.000 1.908 142 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 142 A C 2.501 179.988 177.584 -0.162 0.000 1.181 142 A CA 2.273 54.165 52.037 -0.242 0.000 0.627 142 A CB -1.001 17.902 19.000 -0.162 0.000 0.818 142 A HN 1.079 nan 8.150 nan 0.000 0.445 143 A N -0.229 122.559 122.820 -0.053 0.000 1.930 143 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 143 A C 1.745 179.292 177.584 -0.063 0.000 1.175 143 A CA 1.737 53.742 52.037 -0.052 0.000 0.627 143 A CB -0.539 18.448 19.000 -0.022 0.000 0.815 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 D N -0.226 120.147 120.400 -0.046 0.000 2.182 144 D HA -0.121 4.518 4.640 -0.000 0.000 0.201 144 D C 1.867 178.103 176.300 -0.107 0.000 0.986 144 D CA 1.885 55.854 54.000 -0.052 0.000 0.847 144 D CB -0.241 40.548 40.800 -0.019 0.000 0.942 144 D HN 0.488 nan 8.370 nan 0.000 0.467 145 V N -2.297 117.501 119.914 -0.193 0.000 3.596 145 V HA 0.151 4.270 4.120 -0.000 0.000 0.289 145 V C 0.169 176.151 176.094 -0.186 0.000 1.336 145 V CA -0.186 61.927 62.300 -0.310 0.000 1.137 145 V CB -0.712 30.602 31.823 -0.848 0.000 0.966 145 V HN 0.095 nan 8.190 nan 0.000 0.428 146 Q N -0.170 119.550 119.800 -0.133 0.000 2.452 146 Q HA -0.210 4.130 4.340 -0.000 0.000 0.318 146 Q C -0.171 175.774 176.000 -0.092 0.000 1.386 146 Q CA 0.641 56.390 55.803 -0.090 0.000 0.872 146 Q CB -1.448 27.261 28.738 -0.048 0.000 1.151 146 Q HN 0.669 nan 8.270 nan 0.000 0.417 147 L N 0.707 121.840 121.223 -0.149 0.000 2.418 147 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 147 L C 1.161 177.917 176.870 -0.190 0.000 1.135 147 L CA 0.776 55.537 54.840 -0.131 0.000 0.870 147 L CB 0.513 42.409 42.059 -0.272 0.000 1.154 147 L HN 0.175 nan 8.230 nan 0.000 0.462 148 R N 3.590 123.995 120.500 -0.158 0.000 2.344 148 R HA 0.427 4.767 4.340 -0.000 0.000 0.209 148 R C 0.290 176.412 176.300 -0.298 0.000 0.886 148 R CA 0.429 56.361 56.100 -0.280 0.000 1.040 148 R CB 0.894 31.108 30.300 -0.142 0.000 1.114 148 R HN 0.777 nan 8.270 nan 0.000 0.547 149 G N 0.350 109.121 108.800 -0.048 0.000 2.646 149 G HA2 0.447 4.407 3.960 -0.000 0.000 0.291 149 G HA3 0.447 4.407 3.960 -0.000 0.000 0.291 149 G C -1.313 173.729 174.900 0.237 0.000 1.445 149 G CA -0.411 44.769 45.100 0.134 0.000 0.814 149 G HN -0.029 nan 8.290 nan 0.000 0.495 150 V N -2.070 117.963 119.914 0.198 0.000 3.040 150 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 150 V C -2.520 173.487 176.094 -0.144 0.000 1.115 150 V CA -2.343 59.990 62.300 0.056 0.000 0.998 150 V CB 1.940 33.786 31.823 0.037 0.000 1.042 150 V HN 0.732 nan 8.190 nan 0.000 0.433 151 P HA 0.657 nan 4.420 nan 0.000 0.274 151 P C -0.633 176.573 177.300 -0.158 0.000 1.237 151 P CA -0.028 62.873 63.100 -0.332 0.000 0.793 151 P CB 1.408 32.586 31.700 -0.871 0.000 0.977 152 A N 1.750 124.620 122.820 0.084 0.000 2.574 152 A HA 0.749 5.068 4.320 -0.000 0.000 0.297 152 A C -1.241 176.464 177.584 0.202 0.000 1.062 152 A CA -0.646 51.467 52.037 0.128 0.000 0.686 152 A CB 1.655 20.794 19.000 0.230 0.000 1.285 152 A HN 0.580 nan 8.150 nan 0.000 0.403 153 M N 1.411 120.995 119.600 -0.028 0.000 2.386 153 M HA 0.754 5.233 4.480 -0.000 0.000 0.293 153 M C -2.207 173.914 176.300 -0.298 0.000 1.120 153 M CA -0.385 54.934 55.300 0.033 0.000 0.909 153 M CB 1.609 34.327 32.600 0.197 0.000 1.661 153 M HN 0.646 nan 8.290 nan 0.000 0.452 154 F N 2.872 122.922 119.950 0.166 0.000 2.540 154 F HA 0.671 5.197 4.527 -0.000 0.000 0.317 154 F C -0.591 175.264 175.800 0.093 0.000 1.104 154 F CA -0.860 57.228 58.000 0.146 0.000 0.913 154 F CB 2.006 41.111 39.000 0.175 0.000 1.170 154 F HN 0.131 nan 8.300 nan 0.000 0.450 155 V N 3.269 123.341 119.914 0.264 0.000 2.384 155 V HA 0.292 4.411 4.120 -0.000 0.000 0.287 155 V C -0.077 176.120 176.094 0.171 0.000 1.020 155 V CA -1.097 61.311 62.300 0.179 0.000 0.850 155 V CB 1.283 33.182 31.823 0.127 0.000 0.987 155 V HN 0.867 nan 8.190 nan 0.000 0.436 156 N N 3.793 122.553 118.700 0.100 0.000 2.693 156 N HA -0.227 4.512 4.740 -0.000 0.000 0.249 156 N C 1.266 176.781 175.510 0.009 0.000 1.119 156 N CA 1.472 54.550 53.050 0.048 0.000 0.717 156 N CB -1.036 37.480 38.487 0.048 0.000 1.071 156 N HN 1.534 nan 8.380 nan 0.000 0.555 157 G N -0.954 107.874 108.800 0.047 0.000 2.180 157 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.263 157 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.263 157 G C 0.904 175.775 174.900 -0.049 0.000 0.989 157 G CA 1.338 46.446 45.100 0.014 0.000 0.692 157 G HN 0.596 nan 8.290 nan 0.000 0.526 158 K N -1.889 118.420 120.400 -0.150 0.000 2.462 158 K HA 0.291 4.610 4.320 -0.000 0.000 0.201 158 K C -0.063 176.252 176.600 -0.475 0.000 1.268 158 K CA 0.322 56.333 56.287 -0.459 0.000 0.933 158 K CB 0.802 32.746 32.500 -0.925 0.000 1.162 158 K HN 0.355 nan 8.250 nan 0.000 0.527 159 Y N 1.374 121.777 120.300 0.172 0.000 2.409 159 Y HA 0.375 4.925 4.550 -0.001 0.000 0.343 159 Y C -0.493 175.506 175.900 0.165 0.000 0.973 159 Y CA -1.158 57.046 58.100 0.174 0.000 1.064 159 Y CB 1.672 40.154 38.460 0.037 0.000 1.207 159 Y HN -0.136 nan 8.280 nan 0.000 0.452 160 Q N 3.377 123.328 119.800 0.251 0.000 2.322 160 Q HA 0.419 4.759 4.340 -0.000 0.000 0.265 160 Q C -1.247 174.728 176.000 -0.041 0.000 0.985 160 Q CA -0.829 54.899 55.803 -0.125 0.000 0.849 160 Q CB 1.109 29.766 28.738 -0.135 0.000 1.274 160 Q HN 0.643 nan 8.270 nan 0.000 0.449 161 L N 3.499 124.629 121.223 -0.156 0.000 2.485 161 L HA 0.084 4.424 4.340 -0.000 0.000 0.275 161 L C 0.076 176.924 176.870 -0.037 0.000 1.207 161 L CA 0.605 55.368 54.840 -0.127 0.000 0.855 161 L CB 0.261 42.134 42.059 -0.310 0.000 1.114 161 L HN 0.739 nan 8.230 nan 0.000 0.485 162 N N 4.953 123.659 118.700 0.010 0.000 2.851 162 N HA 0.280 5.020 4.740 -0.000 0.000 0.248 162 N C -1.689 173.908 175.510 0.145 0.000 1.221 162 N CA -1.676 51.420 53.050 0.077 0.000 0.847 162 N CB 1.097 39.619 38.487 0.059 0.000 1.150 162 N HN 0.218 nan 8.380 nan 0.000 0.507 163 P HA -0.166 nan 4.420 nan 0.000 0.220 163 P C 0.908 178.455 177.300 0.411 0.000 1.148 163 P CA 0.960 64.361 63.100 0.502 0.000 0.803 163 P CB 0.507 32.702 31.700 0.824 0.000 0.782 164 Q N -0.132 119.828 119.800 0.266 0.000 2.197 164 Q HA -0.089 4.251 4.340 -0.000 0.000 0.207 164 Q C 2.166 178.255 176.000 0.149 0.000 0.984 164 Q CA 1.850 57.763 55.803 0.183 0.000 0.869 164 Q CB -1.276 27.538 28.738 0.126 0.000 0.906 164 Q HN 0.336 nan 8.270 nan 0.000 0.426 165 G N -0.864 108.019 108.800 0.138 0.000 3.233 165 G HA2 0.241 4.201 3.960 -0.000 0.000 0.227 165 G HA3 0.241 4.201 3.960 -0.000 0.000 0.227 165 G C 0.365 175.333 174.900 0.113 0.000 1.175 165 G CA -0.187 44.971 45.100 0.097 0.000 0.781 165 G HN 0.117 nan 8.290 nan 0.000 0.542 166 M N 0.281 119.998 119.600 0.196 0.000 2.705 166 M HA 0.351 4.831 4.480 -0.000 0.000 0.311 166 M C -1.028 175.426 176.300 0.256 0.000 1.214 166 M CA -0.924 54.508 55.300 0.220 0.000 0.920 166 M CB 1.729 34.488 32.600 0.265 0.000 1.687 166 M HN -0.179 nan 8.290 nan 0.000 0.481 167 D N 1.360 121.893 120.400 0.220 0.000 2.312 167 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 167 D C 0.686 177.120 176.300 0.224 0.000 1.150 167 D CA 0.244 54.345 54.000 0.168 0.000 0.870 167 D CB 1.215 42.075 40.800 0.100 0.000 1.153 167 D HN 0.720 nan 8.370 nan 0.000 0.457 168 T N -2.616 112.000 114.554 0.104 0.000 3.044 168 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 168 T C 1.560 176.252 174.700 -0.013 0.000 1.019 168 T CA -0.060 62.037 62.100 -0.004 0.000 0.921 168 T CB 0.024 68.810 68.868 -0.137 0.000 1.053 168 T HN 0.234 nan 8.240 nan 0.000 0.533 169 S N 1.476 117.188 115.700 0.020 0.000 2.402 169 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 169 S C 0.907 175.516 174.600 0.015 0.000 1.021 169 S CA 0.237 58.443 58.200 0.009 0.000 0.974 169 S CB -0.474 62.734 63.200 0.013 0.000 0.800 169 S HN 0.557 nan 8.310 nan 0.000 0.484 170 N N -0.033 118.691 118.700 0.040 0.000 2.399 170 N HA 0.354 5.094 4.740 -0.000 0.000 0.280 170 N C 0.334 175.892 175.510 0.080 0.000 1.008 170 N CA -0.373 52.704 53.050 0.045 0.000 0.894 170 N CB 1.545 40.057 38.487 0.042 0.000 1.273 170 N HN 0.189 nan 8.380 nan 0.000 0.486 171 M N 1.290 120.927 119.600 0.062 0.000 2.229 171 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 171 M C 0.553 176.928 176.300 0.125 0.000 1.063 171 M CA 1.221 56.578 55.300 0.095 0.000 1.114 171 M CB 0.012 32.639 32.600 0.045 0.000 1.387 171 M HN 0.474 nan 8.290 nan 0.000 0.420 172 D N 0.165 120.610 120.400 0.076 0.000 2.097 172 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 172 D C 2.115 178.448 176.300 0.056 0.000 0.984 172 D CA 1.236 55.268 54.000 0.054 0.000 0.826 172 D CB -0.390 40.429 40.800 0.031 0.000 0.973 172 D HN 0.156 nan 8.370 nan 0.000 0.460 173 V N 1.227 121.182 119.914 0.069 0.000 2.287 173 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 173 V C 2.224 178.375 176.094 0.095 0.000 1.053 173 V CA 1.455 63.795 62.300 0.066 0.000 1.027 173 V CB -0.642 31.220 31.823 0.067 0.000 0.646 173 V HN 0.078 nan 8.190 nan 0.000 0.447 174 F N 0.770 120.726 119.950 0.010 0.000 2.069 174 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 174 F C 2.262 178.079 175.800 0.028 0.000 1.113 174 F CA 2.034 60.048 58.000 0.025 0.000 1.214 174 F CB -0.505 38.500 39.000 0.008 0.000 0.978 174 F HN -0.046 nan 8.300 nan 0.000 0.474 175 V N 0.490 120.366 119.914 -0.063 0.000 2.343 175 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 175 V C 2.406 178.416 176.094 -0.140 0.000 1.051 175 V CA 2.021 64.209 62.300 -0.187 0.000 1.036 175 V CB -0.709 31.082 31.823 -0.054 0.000 0.654 175 V HN 0.386 nan 8.190 nan 0.000 0.451 176 Q N -0.574 119.186 119.800 -0.065 0.000 2.230 176 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 176 Q C 2.207 178.187 176.000 -0.033 0.000 0.963 176 Q CA 1.173 56.956 55.803 -0.034 0.000 0.866 176 Q CB -0.289 28.442 28.738 -0.012 0.000 0.931 176 Q HN 0.691 nan 8.270 nan 0.000 0.452 177 Q N -0.712 119.050 119.800 -0.063 0.000 2.079 177 Q HA -0.168 4.171 4.340 -0.000 0.000 0.200 177 Q C 1.757 177.720 176.000 -0.061 0.000 0.974 177 Q CA 1.175 56.947 55.803 -0.053 0.000 0.840 177 Q CB -0.129 28.575 28.738 -0.058 0.000 0.898 177 Q HN 0.335 nan 8.270 nan 0.000 0.430 178 Y N 0.727 120.834 120.300 -0.322 0.000 2.114 178 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 178 Y C 2.247 178.049 175.900 -0.163 0.000 1.143 178 Y CA 1.525 59.437 58.100 -0.315 0.000 1.135 178 Y CB -0.493 37.615 38.460 -0.586 0.000 0.980 178 Y HN 0.098 nan 8.280 nan 0.000 0.499 179 A N 0.050 122.935 122.820 0.109 0.000 1.908 179 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 179 A C 1.952 179.548 177.584 0.020 0.000 1.181 179 A CA 2.150 54.228 52.037 0.068 0.000 0.627 179 A CB -0.963 18.052 19.000 0.025 0.000 0.818 179 A HN 0.536 nan 8.150 nan 0.000 0.445 180 D N -0.587 119.828 120.400 0.025 0.000 2.149 180 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 180 D C 2.049 178.379 176.300 0.050 0.000 0.990 180 D CA 1.852 55.888 54.000 0.059 0.000 0.839 180 D CB -0.636 40.225 40.800 0.102 0.000 0.948 180 D HN 0.446 nan 8.370 nan 0.000 0.460 181 T N 0.300 114.863 114.554 0.015 0.000 2.777 181 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 181 T C 2.271 176.849 174.700 -0.203 0.000 1.040 181 T CA 0.782 62.811 62.100 -0.118 0.000 1.141 181 T CB -0.342 68.482 68.868 -0.073 0.000 0.868 181 T HN -0.019 nan 8.240 nan 0.000 0.444 182 V N 1.783 121.603 119.914 -0.157 0.000 2.287 182 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 182 V C 2.540 178.561 176.094 -0.122 0.000 1.053 182 V CA 1.729 63.952 62.300 -0.128 0.000 1.027 182 V CB -0.596 31.200 31.823 -0.045 0.000 0.646 182 V HN 0.446 nan 8.190 nan 0.000 0.447 183 K N -0.656 119.696 120.400 -0.080 0.000 2.009 183 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 183 K C 2.313 178.840 176.600 -0.120 0.000 1.049 183 K CA 2.241 58.486 56.287 -0.070 0.000 0.929 183 K CB -0.432 32.055 32.500 -0.022 0.000 0.714 183 K HN 0.525 nan 8.250 nan 0.000 0.440 184 Y N 1.655 121.778 120.300 -0.295 0.000 2.114 184 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 184 Y C 1.806 177.430 175.900 -0.460 0.000 1.165 184 Y CA 1.792 59.635 58.100 -0.428 0.000 1.148 184 Y CB -0.354 37.600 38.460 -0.844 0.000 0.972 184 Y HN 0.042 nan 8.280 nan 0.000 0.504 185 L N -0.141 120.703 121.223 -0.632 0.000 2.093 185 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 185 L C 2.678 179.288 176.870 -0.434 0.000 1.085 185 L CA 1.593 55.988 54.840 -0.741 0.000 0.755 185 L CB -0.775 40.921 42.059 -0.606 0.000 0.904 185 L HN 0.403 nan 8.230 nan 0.000 0.435 186 S N -1.797 113.742 115.700 -0.267 0.000 2.527 186 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 186 S C 0.752 175.260 174.600 -0.153 0.000 0.985 186 S CA -0.036 58.076 58.200 -0.147 0.000 0.921 186 S CB -0.058 63.089 63.200 -0.087 0.000 0.772 186 S HN 0.407 nan 8.310 nan 0.000 0.529 187 E N 0.000 120.068 120.200 -0.219 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.294 56.400 -0.176 0.000 0.976 187 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440