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 1fvk_1_B 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 TVKYLSEK 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 0.000 177.133 177.584 -0.752 0.000 1.274 1 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 1 A CB 0.000 18.754 19.000 -0.410 0.000 0.831 2 Q N 0.181 119.493 119.800 -0.815 0.000 2.316 2 Q HA 0.632 4.972 4.340 0.001 0.000 0.264 2 Q C -2.122 173.343 176.000 -0.892 0.000 0.987 2 Q CA -0.219 55.169 55.803 -0.692 0.000 0.852 2 Q CB 1.217 29.761 28.738 -0.323 0.000 1.287 2 Q HN 0.564 nan 8.270 nan 0.000 0.448 3 Y N 1.037 121.188 120.300 -0.249 0.000 2.446 3 Y HA 0.430 4.981 4.550 0.001 0.000 0.345 3 Y C -0.270 175.639 175.900 0.015 0.000 0.984 3 Y CA -0.842 57.166 58.100 -0.154 0.000 1.058 3 Y CB 1.892 40.129 38.460 -0.372 0.000 1.220 3 Y HN 0.454 nan 8.280 nan 0.000 0.455 4 E N 1.325 121.645 120.200 0.200 0.000 2.222 4 E HA 0.161 4.511 4.350 0.001 0.000 0.267 4 E C -1.538 175.008 176.600 -0.090 0.000 0.884 4 E CA -1.108 55.344 56.400 0.088 0.000 0.764 4 E CB 1.950 31.657 29.700 0.012 0.000 1.169 4 E HN 0.497 nan 8.360 nan 0.000 0.413 5 D N 0.957 121.245 120.400 -0.186 0.000 2.425 5 D HA 0.121 4.761 4.640 0.001 0.000 0.247 5 D C 0.988 177.079 176.300 -0.347 0.000 1.147 5 D CA 1.590 55.255 54.000 -0.559 0.000 0.879 5 D CB 0.963 41.647 40.800 -0.192 0.000 1.179 5 D HN 0.703 nan 8.370 nan 0.000 0.456 6 G N 3.564 112.123 108.800 -0.402 0.000 2.195 6 G HA2 -0.304 3.657 3.960 0.001 0.000 0.246 6 G HA3 -0.304 3.657 3.960 0.001 0.000 0.246 6 G C 0.961 175.786 174.900 -0.125 0.000 0.984 6 G CA 0.809 45.798 45.100 -0.184 0.000 0.633 6 G HN 0.599 nan 8.290 nan 0.000 0.525 7 K N -0.758 119.556 120.400 -0.143 0.000 2.409 7 K HA 0.268 4.588 4.320 0.001 0.000 0.237 7 K C 2.216 178.827 176.600 0.018 0.000 1.083 7 K CA 0.643 56.907 56.287 -0.037 0.000 0.914 7 K CB 0.054 32.548 32.500 -0.010 0.000 1.300 7 K HN 0.152 nan 8.250 nan 0.000 0.454 8 Q N -0.540 119.313 119.800 0.089 0.000 2.378 8 Q HA 0.017 4.358 4.340 0.001 0.000 0.205 8 Q C -0.517 175.608 176.000 0.209 0.000 0.954 8 Q CA 0.902 56.811 55.803 0.176 0.000 0.901 8 Q CB 0.184 29.087 28.738 0.275 0.000 0.981 8 Q HN 0.356 nan 8.270 nan 0.000 0.483 9 Y N -3.807 116.504 120.300 0.017 0.000 2.725 9 Y HA 0.710 5.261 4.550 0.001 0.000 0.333 9 Y C -0.918 175.015 175.900 0.055 0.000 1.242 9 Y CA -1.508 56.596 58.100 0.008 0.000 1.059 9 Y CB 0.651 39.096 38.460 -0.026 0.000 1.306 9 Y HN -0.158 nan 8.280 nan 0.000 0.454 10 T N -1.423 113.169 114.554 0.064 0.000 2.903 10 T HA 0.689 5.039 4.350 0.001 0.000 0.299 10 T C -1.009 173.835 174.700 0.239 0.000 1.093 10 T CA -0.852 61.250 62.100 0.004 0.000 1.002 10 T CB 1.570 70.455 68.868 0.030 0.000 1.127 10 T HN 0.774 nan 8.240 nan 0.000 0.488 11 T N 2.642 117.312 114.554 0.194 0.000 2.867 11 T HA 0.544 4.894 4.350 0.001 0.000 0.282 11 T C 0.200 174.979 174.700 0.132 0.000 1.000 11 T CA -0.762 61.483 62.100 0.241 0.000 1.042 11 T CB 0.550 69.560 68.868 0.237 0.000 0.973 11 T HN 0.501 nan 8.240 nan 0.000 0.465 12 L N 2.398 123.682 121.223 0.102 0.000 2.371 12 L HA 0.401 4.742 4.340 0.001 0.000 0.272 12 L C 2.008 178.904 176.870 0.043 0.000 1.124 12 L CA -0.470 54.422 54.840 0.088 0.000 0.816 12 L CB 0.221 42.338 42.059 0.096 0.000 1.129 12 L HN 0.964 nan 8.230 nan 0.000 0.448 13 E N 2.264 122.487 120.200 0.040 0.000 2.072 13 E HA -0.067 4.284 4.350 0.001 0.000 0.191 13 E C 1.124 177.730 176.600 0.010 0.000 0.985 13 E CA 1.707 58.121 56.400 0.023 0.000 0.801 13 E CB -0.271 29.442 29.700 0.021 0.000 0.750 13 E HN 0.610 nan 8.360 nan 0.000 0.452 14 K N 1.911 122.316 120.400 0.008 0.000 2.473 14 K HA 0.562 4.883 4.320 0.001 0.000 0.246 14 K C -2.804 173.788 176.600 -0.013 0.000 1.011 14 K CA -1.753 54.532 56.287 -0.004 0.000 0.984 14 K CB 0.391 32.888 32.500 -0.005 0.000 1.250 14 K HN 0.174 nan 8.250 nan 0.000 0.454 15 P HA 0.076 nan 4.420 nan 0.000 0.262 15 P C -0.278 177.003 177.300 -0.032 0.000 1.199 15 P CA -0.382 62.693 63.100 -0.042 0.000 0.763 15 P CB 0.933 32.597 31.700 -0.059 0.000 0.790 16 V N 3.817 123.711 119.914 -0.033 0.000 2.470 16 V HA 0.277 4.398 4.120 0.001 0.000 0.276 16 V C 0.859 176.942 176.094 -0.018 0.000 1.040 16 V CA -0.356 61.928 62.300 -0.027 0.000 1.008 16 V CB 0.158 31.958 31.823 -0.037 0.000 0.990 16 V HN 0.639 nan 8.190 nan 0.000 0.477 17 A N 4.285 127.099 122.820 -0.011 0.000 2.388 17 A HA 0.601 4.922 4.320 0.001 0.000 0.257 17 A C 1.432 179.017 177.584 0.002 0.000 1.095 17 A CA 0.337 52.370 52.037 -0.007 0.000 0.791 17 A CB 0.165 19.162 19.000 -0.005 0.000 1.029 17 A HN 2.054 nan 8.150 nan 0.000 0.489 18 G N 0.269 109.071 108.800 0.003 0.000 2.155 18 G HA2 0.118 4.079 3.960 0.001 0.000 0.257 18 G HA3 0.118 4.079 3.960 0.001 0.000 0.257 18 G C 0.595 175.506 174.900 0.018 0.000 0.983 18 G CA 0.622 45.728 45.100 0.011 0.000 0.676 18 G HN 2.107 nan 8.290 nan 0.000 0.528 19 A N 0.185 123.014 122.820 0.014 0.000 2.407 19 A HA 0.684 5.005 4.320 0.001 0.000 0.248 19 A C -0.991 176.599 177.584 0.010 0.000 1.082 19 A CA -0.640 51.408 52.037 0.020 0.000 0.785 19 A CB 0.186 19.194 19.000 0.014 0.000 1.020 19 A HN 0.234 nan 8.150 nan 0.000 0.489 20 P HA 0.090 nan 4.420 nan 0.000 0.268 20 P C 0.527 177.820 177.300 -0.012 0.000 1.208 20 P CA -0.094 62.988 63.100 -0.030 0.000 0.777 20 P CB 0.440 32.078 31.700 -0.103 0.000 0.875 21 Q N 0.070 119.864 119.800 -0.010 0.000 2.045 21 Q HA -0.091 4.250 4.340 0.001 0.000 0.206 21 Q C 0.010 176.019 176.000 0.016 0.000 0.991 21 Q CA 1.161 56.966 55.803 0.003 0.000 0.851 21 Q CB -0.161 28.574 28.738 -0.005 0.000 0.911 21 Q HN 0.231 nan 8.270 nan 0.000 0.418 22 V N 1.275 121.188 119.914 -0.002 0.000 2.409 22 V HA 0.282 4.403 4.120 0.001 0.000 0.290 22 V C -1.238 174.840 176.094 -0.026 0.000 1.017 22 V CA -0.648 61.659 62.300 0.012 0.000 0.841 22 V CB 1.630 33.456 31.823 0.006 0.000 1.003 22 V HN 0.118 nan 8.190 nan 0.000 0.426 23 L N 4.712 125.939 121.223 0.006 0.000 2.325 23 L HA 0.660 5.000 4.340 0.001 0.000 0.281 23 L C -0.326 176.517 176.870 -0.045 0.000 1.004 23 L CA 0.065 54.829 54.840 -0.127 0.000 0.823 23 L CB 1.611 43.574 42.059 -0.159 0.000 1.236 23 L HN 0.784 nan 8.230 nan 0.000 0.415 24 E N 3.983 124.089 120.200 -0.157 0.000 2.199 24 E HA 0.456 4.807 4.350 0.001 0.000 0.269 24 E C -1.706 174.851 176.600 -0.070 0.000 0.899 24 E CA -0.607 55.803 56.400 0.016 0.000 0.772 24 E CB 1.123 30.869 29.700 0.078 0.000 1.155 24 E HN 0.502 nan 8.360 nan 0.000 0.408 25 F N 4.401 124.525 119.950 0.290 0.000 2.508 25 F HA 0.542 5.070 4.527 0.001 0.000 0.325 25 F C -0.232 175.712 175.800 0.241 0.000 1.090 25 F CA -0.594 57.563 58.000 0.262 0.000 0.945 25 F CB 1.181 40.331 39.000 0.251 0.000 1.156 25 F HN 0.436 nan 8.300 nan 0.000 0.463 26 F N -0.111 119.851 119.950 0.019 0.000 2.745 26 F HA 0.806 5.333 4.527 0.001 0.000 0.316 26 F C -1.232 174.273 175.800 -0.491 0.000 1.155 26 F CA -1.397 56.499 58.000 -0.174 0.000 0.937 26 F CB 1.515 40.396 39.000 -0.198 0.000 1.361 26 F HN 0.331 nan 8.300 nan 0.000 0.472 27 S N 0.241 115.547 115.700 -0.657 0.000 2.540 27 S HA 0.532 5.002 4.470 0.001 0.000 0.275 27 S C -0.478 173.901 174.600 -0.368 0.000 1.123 27 S CA -0.543 57.101 58.200 -0.927 0.000 0.907 27 S CB 0.738 63.630 63.200 -0.513 0.000 1.081 27 S HN 0.591 nan 8.310 nan 0.000 0.476 28 F N 2.437 122.293 119.950 -0.155 0.000 2.641 28 F HA 0.229 4.756 4.527 0.001 0.000 0.298 28 F C 1.095 176.809 175.800 -0.144 0.000 1.146 28 F CA 0.501 58.288 58.000 -0.355 0.000 1.464 28 F CB -0.240 38.491 39.000 -0.449 0.000 1.101 28 F HN 0.595 nan 8.300 nan 0.000 0.585 29 F N -1.528 118.521 119.950 0.165 0.000 2.746 29 F HA 0.145 4.673 4.527 0.001 0.000 0.297 29 F C 1.392 177.292 175.800 0.166 0.000 1.113 29 F CA -0.439 57.653 58.000 0.154 0.000 1.367 29 F CB -0.250 38.802 39.000 0.086 0.000 1.111 29 F HN -0.185 nan 8.300 nan 0.000 0.590 30 C N 3.693 123.191 119.300 0.331 0.000 2.520 30 C HA 0.211 4.671 4.460 0.001 0.000 0.369 30 C C -0.858 174.309 174.990 0.295 0.000 1.244 30 C CA -1.932 57.244 59.018 0.264 0.000 1.677 30 C CB 0.019 27.866 27.740 0.179 0.000 2.324 30 C HN 0.165 nan 8.230 nan 0.000 0.557 31 P HA -0.166 nan 4.420 nan 0.000 0.214 31 P C 1.373 178.776 177.300 0.171 0.000 1.163 31 P CA 1.593 64.823 63.100 0.217 0.000 0.883 31 P CB -0.106 31.689 31.700 0.158 0.000 0.788 32 H N -1.068 118.001 119.070 -0.001 0.000 2.456 32 H HA -0.083 4.473 4.556 0.001 0.000 0.296 32 H C 1.585 176.808 175.328 -0.175 0.000 1.079 32 H CA 0.961 56.944 56.048 -0.108 0.000 1.322 32 H CB -0.940 28.715 29.762 -0.179 0.000 1.388 32 H HN 0.072 nan 8.280 nan 0.000 0.538 33 C N -0.426 118.830 119.300 -0.073 0.000 2.457 33 C HA -0.104 4.357 4.460 0.001 0.000 0.278 33 C C 2.457 177.358 174.990 -0.148 0.000 1.309 33 C CA 0.705 59.695 59.018 -0.046 0.000 1.735 33 C CB -1.221 26.683 27.740 0.272 0.000 1.992 33 C HN 0.633 nan 8.230 nan 0.000 0.493 34 Y N 2.252 122.275 120.300 -0.461 0.000 2.224 34 Y HA -0.174 4.376 4.550 0.001 0.000 0.289 34 Y C 2.566 178.159 175.900 -0.512 0.000 1.146 34 Y CA 2.061 59.580 58.100 -0.968 0.000 1.182 34 Y CB -1.041 37.098 38.460 -0.536 0.000 0.983 34 Y HN 0.373 nan 8.280 nan 0.000 0.524 35 Q N -0.398 119.286 119.800 -0.193 0.000 2.050 35 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 35 Q C 2.072 178.010 176.000 -0.102 0.000 0.980 35 Q CA 1.968 57.664 55.803 -0.180 0.000 0.840 35 Q CB -0.842 27.867 28.738 -0.048 0.000 0.898 35 Q HN 0.318 nan 8.270 nan 0.000 0.424 36 F N 0.666 120.399 119.950 -0.361 0.000 2.120 36 F HA -0.146 4.382 4.527 0.001 0.000 0.300 36 F C 2.266 177.892 175.800 -0.291 0.000 1.095 36 F CA 1.675 59.479 58.000 -0.327 0.000 1.249 36 F CB -0.662 38.153 39.000 -0.310 0.000 0.995 36 F HN 0.270 nan 8.300 nan 0.000 0.480 37 E N -0.067 120.070 120.200 -0.105 0.000 2.014 37 E HA -0.120 4.231 4.350 0.001 0.000 0.190 37 E C 2.228 178.657 176.600 -0.284 0.000 0.980 37 E CA 1.264 57.572 56.400 -0.154 0.000 0.807 37 E CB -0.243 29.377 29.700 -0.134 0.000 0.770 37 E HN 0.064 nan 8.360 nan 0.000 0.451 38 E N -0.365 119.679 120.200 -0.260 0.000 2.107 38 E HA -0.054 4.297 4.350 0.001 0.000 0.191 38 E C 2.025 178.331 176.600 -0.489 0.000 0.982 38 E CA 0.832 57.066 56.400 -0.276 0.000 0.809 38 E CB 0.228 29.880 29.700 -0.079 0.000 0.756 38 E HN 0.165 nan 8.360 nan 0.000 0.459 39 V N 0.255 119.910 119.914 -0.432 0.000 2.490 39 V HA -0.104 4.016 4.120 0.001 0.000 0.238 39 V C 2.097 178.009 176.094 -0.303 0.000 1.056 39 V CA 0.612 62.726 62.300 -0.310 0.000 1.075 39 V CB -0.169 31.538 31.823 -0.193 0.000 0.746 39 V HN 0.124 nan 8.190 nan 0.000 0.479 40 L N -0.485 120.574 121.223 -0.273 0.000 2.240 40 L HA 0.143 4.484 4.340 0.001 0.000 0.211 40 L C 0.923 177.713 176.870 -0.133 0.000 1.106 40 L CA 1.112 55.852 54.840 -0.168 0.000 0.793 40 L CB -1.414 40.536 42.059 -0.182 0.000 0.927 40 L HN 0.550 nan 8.230 nan 0.000 0.446 41 H N -2.395 116.598 119.070 -0.128 0.000 2.756 41 H HA -0.184 4.373 4.556 0.001 0.000 0.315 41 H C 1.522 176.742 175.328 -0.180 0.000 1.210 41 H CA 0.242 56.221 56.048 -0.117 0.000 1.150 41 H CB -1.300 28.417 29.762 -0.075 0.000 1.463 41 H HN 0.096 nan 8.280 nan 0.000 0.427 42 I N -0.550 119.867 120.570 -0.255 0.000 2.118 42 I HA -0.309 3.862 4.170 0.001 0.000 0.241 42 I C 2.294 178.287 176.117 -0.207 0.000 1.070 42 I CA 1.937 62.989 61.300 -0.412 0.000 1.327 42 I CB -0.986 36.484 38.000 -0.883 0.000 1.034 42 I HN 0.431 nan 8.210 nan 0.000 0.405 43 S N 0.805 116.435 115.700 -0.117 0.000 2.353 43 S HA -0.207 4.263 4.470 0.001 0.000 0.222 43 S C 1.596 176.188 174.600 -0.014 0.000 1.035 43 S CA 1.640 59.818 58.200 -0.036 0.000 1.025 43 S CB -0.378 62.816 63.200 -0.011 0.000 0.902 43 S HN 0.445 nan 8.310 nan 0.000 0.440 44 D N 1.533 121.936 120.400 0.004 0.000 2.104 44 D HA -0.083 4.557 4.640 0.001 0.000 0.194 44 D C 1.816 178.107 176.300 -0.015 0.000 0.994 44 D CA 0.886 54.888 54.000 0.004 0.000 0.830 44 D CB -0.636 40.169 40.800 0.010 0.000 0.959 44 D HN 0.337 nan 8.370 nan 0.000 0.452 45 N N 0.349 119.032 118.700 -0.028 0.000 2.166 45 N HA -0.097 4.643 4.740 0.001 0.000 0.186 45 N C 2.002 177.496 175.510 -0.027 0.000 1.019 45 N CA 0.545 53.573 53.050 -0.037 0.000 0.856 45 N CB 0.059 38.510 38.487 -0.060 0.000 0.993 45 N HN 0.073 nan 8.380 nan 0.000 0.426 46 V N 2.252 122.154 119.914 -0.020 0.000 2.358 46 V HA -0.225 3.896 4.120 0.001 0.000 0.246 46 V C 2.857 178.950 176.094 -0.002 0.000 1.047 46 V CA 2.340 64.643 62.300 0.006 0.000 1.035 46 V CB -0.761 31.087 31.823 0.041 0.000 0.658 46 V HN 0.448 nan 8.190 nan 0.000 0.452 47 K N 0.366 120.764 120.400 -0.003 0.000 2.032 47 K HA -0.241 4.080 4.320 0.001 0.000 0.209 47 K C 2.089 178.685 176.600 -0.008 0.000 1.048 47 K CA 1.966 58.251 56.287 -0.003 0.000 0.927 47 K CB -0.754 31.746 32.500 0.000 0.000 0.712 47 K HN 0.551 nan 8.250 nan 0.000 0.441 48 K N -0.038 120.355 120.400 -0.011 0.000 2.211 48 K HA -0.111 4.209 4.320 0.001 0.000 0.204 48 K C 1.992 178.585 176.600 -0.012 0.000 1.047 48 K CA 1.631 57.910 56.287 -0.013 0.000 0.935 48 K CB 0.020 32.510 32.500 -0.018 0.000 0.728 48 K HN 0.372 nan 8.250 nan 0.000 0.452 49 K N 0.140 120.533 120.400 -0.012 0.000 2.358 49 K HA 0.177 4.497 4.320 0.001 0.000 0.197 49 K C 0.092 176.684 176.600 -0.014 0.000 1.025 49 K CA -0.177 56.103 56.287 -0.011 0.000 1.104 49 K CB 0.452 32.946 32.500 -0.011 0.000 0.855 49 K HN 0.022 nan 8.250 nan 0.000 0.531 50 L N 3.736 124.950 121.223 -0.015 0.000 2.426 50 L HA 0.125 4.465 4.340 0.001 0.000 0.271 50 L C -1.683 175.177 176.870 -0.016 0.000 1.169 50 L CA -1.660 53.169 54.840 -0.018 0.000 0.836 50 L CB 0.090 42.140 42.059 -0.015 0.000 1.112 50 L HN 0.001 nan 8.230 nan 0.000 0.465 51 P HA 0.113 nan 4.420 nan 0.000 0.274 51 P C -0.478 176.814 177.300 -0.014 0.000 1.260 51 P CA -0.378 62.711 63.100 -0.017 0.000 0.793 51 P CB 0.317 32.004 31.700 -0.022 0.000 1.048 52 E N -0.854 119.339 120.200 -0.011 0.000 2.384 52 E HA 0.381 4.732 4.350 0.001 0.000 0.266 52 E C 1.240 177.834 176.600 -0.010 0.000 1.012 52 E CA 0.057 56.452 56.400 -0.009 0.000 0.901 52 E CB -1.012 28.683 29.700 -0.007 0.000 0.967 52 E HN 0.871 nan 8.360 nan 0.000 0.435 53 G N 0.514 109.309 108.800 -0.008 0.000 2.176 53 G HA2 -0.191 3.769 3.960 0.001 0.000 0.253 53 G HA3 -0.191 3.769 3.960 0.001 0.000 0.253 53 G C 0.386 175.280 174.900 -0.009 0.000 0.979 53 G CA 0.185 45.280 45.100 -0.007 0.000 0.641 53 G HN 1.348 nan 8.290 nan 0.000 0.530 54 V N 1.147 121.055 119.914 -0.010 0.000 2.394 54 V HA 0.597 4.717 4.120 0.001 0.000 0.282 54 V C 0.499 176.587 176.094 -0.010 0.000 1.031 54 V CA -0.519 61.774 62.300 -0.012 0.000 0.881 54 V CB 1.705 33.518 31.823 -0.016 0.000 0.982 54 V HN 0.350 nan 8.190 nan 0.000 0.451 55 K N 4.405 124.799 120.400 -0.011 0.000 2.203 55 K HA 0.652 4.973 4.320 0.001 0.000 0.251 55 K C -0.875 175.715 176.600 -0.017 0.000 0.944 55 K CA -0.769 55.511 56.287 -0.011 0.000 0.829 55 K CB 1.584 34.079 32.500 -0.010 0.000 1.125 55 K HN 0.605 nan 8.250 nan 0.000 0.430 56 M N 2.445 122.037 119.600 -0.014 0.000 2.180 56 M HA 0.223 4.703 4.480 0.001 0.000 0.350 56 M C -0.813 175.464 176.300 -0.037 0.000 1.125 56 M CA -0.342 54.946 55.300 -0.020 0.000 1.031 56 M CB 1.910 34.511 32.600 0.000 0.000 1.623 56 M HN 0.558 nan 8.290 nan 0.000 0.451 57 T N 3.410 117.906 114.554 -0.098 0.000 2.807 57 T HA 0.412 4.762 4.350 0.001 0.000 0.279 57 T C -0.666 173.909 174.700 -0.209 0.000 0.993 57 T CA -0.783 61.209 62.100 -0.180 0.000 0.970 57 T CB 1.651 70.300 68.868 -0.365 0.000 0.950 57 T HN 0.516 nan 8.240 nan 0.000 0.441 58 K N 2.849 123.235 120.400 -0.025 0.000 2.450 58 K HA 0.488 4.808 4.320 0.001 0.000 0.257 58 K C -1.617 175.300 176.600 0.529 0.000 0.953 58 K CA -0.663 55.715 56.287 0.151 0.000 0.844 58 K CB 0.874 33.527 32.500 0.256 0.000 1.103 58 K HN 0.436 nan 8.250 nan 0.000 0.429 59 Y N 1.624 122.069 120.300 0.241 0.000 2.446 59 Y HA 0.289 4.840 4.550 0.001 0.000 0.338 59 Y C 0.264 176.254 175.900 0.151 0.000 1.055 59 Y CA -1.237 57.038 58.100 0.292 0.000 1.101 59 Y CB 1.194 39.689 38.460 0.059 0.000 1.221 59 Y HN 0.539 nan 8.280 nan 0.000 0.460 60 H N 2.246 121.345 119.070 0.049 0.000 2.472 60 H HA 0.587 5.144 4.556 0.001 0.000 0.335 60 H C -0.859 174.341 175.328 -0.213 0.000 1.136 60 H CA -0.489 55.224 56.048 -0.559 0.000 1.264 60 H CB 1.771 31.144 29.762 -0.647 0.000 1.486 60 H HN 0.559 nan 8.280 nan 0.000 0.517 61 V N 2.325 121.817 119.914 -0.703 0.000 2.975 61 V HA 0.301 4.422 4.120 0.001 0.000 0.318 61 V C 0.414 176.225 176.094 -0.472 0.000 1.077 61 V CA -0.888 61.093 62.300 -0.533 0.000 1.000 61 V CB 1.786 33.057 31.823 -0.921 0.000 1.066 61 V HN 0.724 nan 8.190 nan 0.000 0.452 62 N N 1.246 119.754 118.700 -0.320 0.000 2.402 62 N HA 0.078 4.819 4.740 0.001 0.000 0.174 62 N C 1.174 176.605 175.510 -0.132 0.000 1.027 62 N CA 1.294 54.267 53.050 -0.127 0.000 0.891 62 N CB -0.358 38.127 38.487 -0.002 0.000 1.016 62 N HN 0.936 nan 8.380 nan 0.000 0.439 63 F N -0.167 119.746 119.950 -0.062 0.000 2.754 63 F HA 0.280 4.807 4.527 0.001 0.000 0.298 63 F C 0.274 176.019 175.800 -0.092 0.000 1.234 63 F CA 0.018 57.975 58.000 -0.072 0.000 1.460 63 F CB -0.792 38.166 39.000 -0.070 0.000 1.120 63 F HN -0.193 nan 8.300 nan 0.000 0.592 64 M N 0.296 119.818 119.600 -0.129 0.000 2.393 64 M HA 0.512 4.993 4.480 0.001 0.000 0.299 64 M C 0.766 176.798 176.300 -0.445 0.000 1.103 64 M CA -0.268 54.934 55.300 -0.162 0.000 0.910 64 M CB 2.282 34.826 32.600 -0.093 0.000 1.659 64 M HN 0.184 nan 8.290 nan 0.000 0.445 65 G N 1.665 110.036 108.800 -0.715 0.000 2.136 65 G HA2 -0.036 3.924 3.960 0.001 0.000 0.242 65 G HA3 -0.036 3.924 3.960 0.001 0.000 0.242 65 G C 0.507 175.071 174.900 -0.560 0.000 0.989 65 G CA 0.394 44.709 45.100 -1.309 0.000 0.682 65 G HN 1.519 nan 8.290 nan 0.000 0.522 66 G N 0.042 108.677 108.800 -0.275 0.000 2.566 66 G HA2 -0.267 3.694 3.960 0.001 0.000 0.280 66 G HA3 -0.267 3.694 3.960 0.001 0.000 0.280 66 G C 0.692 175.558 174.900 -0.056 0.000 1.225 66 G CA 0.910 45.939 45.100 -0.119 0.000 0.966 66 G HN 0.707 nan 8.290 nan 0.000 0.560 67 D N 0.179 120.573 120.400 -0.010 0.000 2.264 67 D HA 0.005 4.646 4.640 0.001 0.000 0.208 67 D C 2.492 178.836 176.300 0.073 0.000 0.966 67 D CA 0.842 54.862 54.000 0.033 0.000 0.864 67 D CB -0.038 40.786 40.800 0.039 0.000 0.933 67 D HN 0.308 nan 8.370 nan 0.000 0.499 68 L N 0.405 121.679 121.223 0.085 0.000 2.156 68 L HA -0.022 4.319 4.340 0.001 0.000 0.208 68 L C 2.252 179.275 176.870 0.255 0.000 1.095 68 L CA 0.951 55.904 54.840 0.189 0.000 0.770 68 L CB -0.359 41.873 42.059 0.289 0.000 0.914 68 L HN 0.065 nan 8.230 nan 0.000 0.439 69 G N -0.167 108.734 108.800 0.169 0.000 2.442 69 G HA2 -0.341 3.619 3.960 0.001 0.000 0.219 69 G HA3 -0.341 3.619 3.960 0.001 0.000 0.219 69 G C 1.605 176.624 174.900 0.198 0.000 1.141 69 G CA 0.914 46.151 45.100 0.228 0.000 0.763 69 G HN 0.219 nan 8.290 nan 0.000 0.554 70 K N 0.498 120.972 120.400 0.123 0.000 2.057 70 K HA -0.050 4.271 4.320 0.001 0.000 0.206 70 K C 2.106 178.774 176.600 0.112 0.000 1.050 70 K CA 1.439 57.782 56.287 0.094 0.000 0.935 70 K CB -0.111 32.430 32.500 0.069 0.000 0.715 70 K HN 0.126 nan 8.250 nan 0.000 0.439 71 D N 0.207 120.713 120.400 0.176 0.000 2.178 71 D HA -0.137 4.503 4.640 0.001 0.000 0.201 71 D C 1.825 178.283 176.300 0.263 0.000 0.980 71 D CA 0.934 55.107 54.000 0.288 0.000 0.842 71 D CB 0.029 41.018 40.800 0.315 0.000 0.948 71 D HN 0.218 nan 8.370 nan 0.000 0.472 72 L N 0.589 121.904 121.223 0.154 0.000 2.141 72 L HA -0.113 4.228 4.340 0.001 0.000 0.209 72 L C 2.452 179.206 176.870 -0.194 0.000 1.094 72 L CA 0.934 55.774 54.840 -0.001 0.000 0.763 72 L CB -0.401 41.631 42.059 -0.046 0.000 0.908 72 L HN -0.009 nan 8.230 nan 0.000 0.437 73 T N -1.259 113.222 114.554 -0.121 0.000 2.821 73 T HA -0.260 4.091 4.350 0.001 0.000 0.267 73 T C 1.820 176.535 174.700 0.024 0.000 1.046 73 T CA 1.309 63.415 62.100 0.010 0.000 1.139 73 T CB -0.063 68.878 68.868 0.122 0.000 0.871 73 T HN 0.338 nan 8.240 nan 0.000 0.454 74 Q N 0.429 120.188 119.800 -0.068 0.000 2.123 74 Q HA 0.031 4.371 4.340 0.001 0.000 0.199 74 Q C 2.442 178.328 176.000 -0.191 0.000 0.966 74 Q CA 1.165 56.781 55.803 -0.311 0.000 0.845 74 Q CB -0.239 28.064 28.738 -0.726 0.000 0.907 74 Q HN 0.524 nan 8.270 nan 0.000 0.439 75 A N 0.545 123.464 122.820 0.165 0.000 1.969 75 A HA -0.191 4.130 4.320 0.001 0.000 0.218 75 A C 1.808 179.646 177.584 0.423 0.000 1.169 75 A CA 1.023 53.298 52.037 0.396 0.000 0.635 75 A CB -1.230 18.078 19.000 0.514 0.000 0.810 75 A HN 0.807 nan 8.150 nan 0.000 0.445 76 W N 0.561 121.961 121.300 0.166 0.000 2.388 76 W HA -0.127 4.533 4.660 0.001 0.000 0.294 76 W C 2.241 178.857 176.519 0.163 0.000 1.212 76 W CA 1.307 58.794 57.345 0.237 0.000 1.271 76 W CB -0.032 29.544 29.460 0.193 0.000 1.126 76 W HN 0.432 nan 8.180 nan 0.000 0.535 77 A N 0.202 123.033 122.820 0.018 0.000 1.933 77 A HA -0.169 4.151 4.320 0.001 0.000 0.218 77 A C 1.975 179.460 177.584 -0.165 0.000 1.175 77 A CA 1.960 53.909 52.037 -0.148 0.000 0.628 77 A CB -1.091 17.803 19.000 -0.177 0.000 0.814 77 A HN 0.132 nan 8.150 nan 0.000 0.444 78 V N -0.159 119.686 119.914 -0.115 0.000 2.343 78 V HA -0.237 3.884 4.120 0.001 0.000 0.247 78 V C 3.042 179.150 176.094 0.024 0.000 1.051 78 V CA 1.842 64.076 62.300 -0.110 0.000 1.036 78 V CB -1.211 30.481 31.823 -0.219 0.000 0.654 78 V HN 0.615 nan 8.190 nan 0.000 0.451 79 A N -0.465 122.438 122.820 0.137 0.000 1.877 79 A HA -0.245 4.075 4.320 0.001 0.000 0.216 79 A C 2.257 179.748 177.584 -0.156 0.000 1.186 79 A CA 2.263 54.379 52.037 0.130 0.000 0.620 79 A CB -0.475 18.552 19.000 0.046 0.000 0.822 79 A HN 0.485 nan 8.150 nan 0.000 0.443 80 M N -0.693 118.690 119.600 -0.362 0.000 2.117 80 M HA -0.143 4.337 4.480 0.001 0.000 0.262 80 M C 2.550 178.763 176.300 -0.145 0.000 1.065 80 M CA 1.424 56.539 55.300 -0.308 0.000 1.114 80 M CB -0.443 31.952 32.600 -0.342 0.000 1.361 80 M HN 0.498 nan 8.290 nan 0.000 0.408 81 A N 0.311 123.059 122.820 -0.119 0.000 1.898 81 A HA -0.091 4.230 4.320 0.001 0.000 0.216 81 A C 2.002 179.564 177.584 -0.036 0.000 1.181 81 A CA 1.309 53.299 52.037 -0.078 0.000 0.620 81 A CB -0.774 18.170 19.000 -0.093 0.000 0.819 81 A HN 0.476 nan 8.150 nan 0.000 0.442 82 L N -1.216 120.004 121.223 -0.004 0.000 2.492 82 L HA 0.163 4.503 4.340 0.001 0.000 0.223 82 L C 1.590 178.478 176.870 0.029 0.000 1.132 82 L CA 0.488 55.350 54.840 0.038 0.000 0.850 82 L CB -0.284 41.842 42.059 0.111 0.000 0.966 82 L HN 0.586 nan 8.230 nan 0.000 0.454 83 G N 0.837 109.635 108.800 -0.004 0.000 2.221 83 G HA2 -0.252 3.709 3.960 0.001 0.000 0.265 83 G HA3 -0.252 3.709 3.960 0.001 0.000 0.265 83 G C 0.530 175.435 174.900 0.007 0.000 1.041 83 G CA 0.383 45.477 45.100 -0.011 0.000 0.807 83 G HN 0.350 nan 8.290 nan 0.000 0.502 84 V N -3.385 116.541 119.914 0.019 0.000 3.043 84 V HA 0.506 4.626 4.120 0.001 0.000 0.357 84 V C 1.584 177.683 176.094 0.009 0.000 1.372 84 V CA 0.800 63.115 62.300 0.025 0.000 1.214 84 V CB 0.281 32.137 31.823 0.055 0.000 1.224 84 V HN 0.263 nan 8.190 nan 0.000 0.507 85 E N 2.846 123.041 120.200 -0.008 0.000 2.065 85 E HA -0.284 4.067 4.350 0.001 0.000 0.201 85 E C 1.650 178.350 176.600 0.167 0.000 1.016 85 E CA 2.425 58.865 56.400 0.067 0.000 0.818 85 E CB -0.348 29.376 29.700 0.041 0.000 0.749 85 E HN 0.989 nan 8.360 nan 0.000 0.453 86 D N 0.014 120.479 120.400 0.108 0.000 2.350 86 D HA -0.133 4.507 4.640 0.001 0.000 0.216 86 D C 1.292 177.633 176.300 0.068 0.000 0.968 86 D CA 0.742 54.802 54.000 0.101 0.000 0.894 86 D CB 0.101 40.944 40.800 0.072 0.000 0.909 86 D HN -0.018 nan 8.370 nan 0.000 0.520 87 K N 0.284 120.704 120.400 0.032 0.000 2.284 87 K HA 0.083 4.403 4.320 0.001 0.000 0.198 87 K C 1.996 178.561 176.600 -0.058 0.000 1.048 87 K CA 0.870 57.150 56.287 -0.012 0.000 0.987 87 K CB 0.521 33.001 32.500 -0.033 0.000 0.800 87 K HN 0.401 nan 8.250 nan 0.000 0.486 88 V N -2.502 117.367 119.914 -0.075 0.000 3.661 88 V HA 0.106 4.227 4.120 0.001 0.000 0.271 88 V C 1.788 177.872 176.094 -0.017 0.000 1.315 88 V CA 0.348 62.545 62.300 -0.171 0.000 1.072 88 V CB -0.045 31.469 31.823 -0.515 0.000 0.830 88 V HN -0.062 nan 8.190 nan 0.000 0.443 89 T N 1.841 116.510 114.554 0.192 0.000 2.635 89 T HA -0.178 4.172 4.350 0.001 0.000 0.267 89 T C 1.945 176.824 174.700 0.299 0.000 1.040 89 T CA 2.391 64.696 62.100 0.342 0.000 1.156 89 T CB -0.333 68.755 68.868 0.367 0.000 0.863 89 T HN 0.374 nan 8.240 nan 0.000 0.430 90 V N 2.119 122.169 119.914 0.228 0.000 2.307 90 V HA -0.078 4.042 4.120 0.001 0.000 0.245 90 V C -0.541 175.606 176.094 0.088 0.000 1.045 90 V CA 1.589 64.019 62.300 0.216 0.000 1.024 90 V CB -1.481 30.444 31.823 0.171 0.000 0.651 90 V HN 0.354 nan 8.190 nan 0.000 0.449 91 P HA -0.138 nan 4.420 nan 0.000 0.216 91 P C 1.874 179.076 177.300 -0.163 0.000 1.150 91 P CA 1.441 64.497 63.100 -0.074 0.000 0.837 91 P CB -0.016 31.619 31.700 -0.107 0.000 0.786 92 L N -3.153 117.897 121.223 -0.289 0.000 2.072 92 L HA -0.111 4.229 4.340 0.001 0.000 0.205 92 L C 2.277 178.857 176.870 -0.484 0.000 1.079 92 L CA 1.106 55.596 54.840 -0.583 0.000 0.752 92 L CB -0.749 40.566 42.059 -1.241 0.000 0.906 92 L HN -0.094 nan 8.230 nan 0.000 0.436 93 F N 0.793 120.574 119.950 -0.282 0.000 2.134 93 F HA -0.212 4.316 4.527 0.001 0.000 0.299 93 F C 2.575 178.075 175.800 -0.500 0.000 1.097 93 F CA 1.472 59.276 58.000 -0.326 0.000 1.264 93 F CB -0.319 38.377 39.000 -0.505 0.000 1.001 93 F HN 0.092 nan 8.300 nan 0.000 0.479 94 E N -0.704 119.413 120.200 -0.139 0.000 2.072 94 E HA -0.126 4.225 4.350 0.001 0.000 0.191 94 E C 2.568 179.135 176.600 -0.056 0.000 0.985 94 E CA 0.911 57.277 56.400 -0.057 0.000 0.801 94 E CB -0.664 29.053 29.700 0.028 0.000 0.750 94 E HN 0.458 nan 8.360 nan 0.000 0.452 95 G N 0.947 109.684 108.800 -0.105 0.000 2.422 95 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 95 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 95 G C 1.714 176.543 174.900 -0.119 0.000 1.146 95 G CA 0.729 45.764 45.100 -0.108 0.000 0.769 95 G HN 0.107 nan 8.290 nan 0.000 0.547 96 V N -0.023 119.781 119.914 -0.183 0.000 2.302 96 V HA -0.110 4.011 4.120 0.001 0.000 0.243 96 V C 2.755 178.784 176.094 -0.108 0.000 1.036 96 V CA 2.030 64.191 62.300 -0.232 0.000 1.020 96 V CB -0.328 31.216 31.823 -0.465 0.000 0.657 96 V HN 0.385 nan 8.190 nan 0.000 0.453 97 Q N -0.680 119.096 119.800 -0.041 0.000 2.259 97 Q HA -0.013 4.328 4.340 0.001 0.000 0.201 97 Q C 2.160 178.235 176.000 0.126 0.000 0.938 97 Q CA 0.754 56.606 55.803 0.082 0.000 0.872 97 Q CB 0.215 29.066 28.738 0.188 0.000 0.971 97 Q HN 0.516 nan 8.270 nan 0.000 0.494 98 K N 0.503 120.979 120.400 0.127 0.000 2.054 98 K HA -0.056 4.264 4.320 0.001 0.000 0.207 98 K C 2.180 178.824 176.600 0.075 0.000 1.031 98 K CA 1.642 58.011 56.287 0.137 0.000 0.952 98 K CB 0.011 32.626 32.500 0.192 0.000 0.775 98 K HN 0.175 nan 8.250 nan 0.000 0.447 99 T N -1.237 113.345 114.554 0.047 0.000 3.023 99 T HA -0.018 4.332 4.350 0.001 0.000 0.266 99 T C 0.327 175.037 174.700 0.017 0.000 1.093 99 T CA 0.529 62.645 62.100 0.027 0.000 1.129 99 T CB -0.170 68.706 68.868 0.013 0.000 0.899 99 T HN 0.421 nan 8.240 nan 0.000 0.491 100 Q N 1.029 120.835 119.800 0.009 0.000 2.463 100 Q HA -0.159 4.181 4.340 0.001 0.000 0.299 100 Q C 0.680 176.678 176.000 -0.003 0.000 1.353 100 Q CA 0.822 56.628 55.803 0.005 0.000 0.828 100 Q CB -2.322 26.433 28.738 0.029 0.000 1.157 100 Q HN 0.874 nan 8.270 nan 0.000 0.436 101 T N -3.451 111.090 114.554 -0.021 0.000 3.060 101 T HA 0.309 4.660 4.350 0.001 0.000 0.249 101 T C 0.669 175.347 174.700 -0.036 0.000 1.079 101 T CA -0.095 61.990 62.100 -0.025 0.000 1.013 101 T CB 0.346 69.196 68.868 -0.029 0.000 0.975 101 T HN 0.338 nan 8.240 nan 0.000 0.518 102 I N 2.614 123.154 120.570 -0.050 0.000 2.307 102 I HA 0.412 4.583 4.170 0.001 0.000 0.287 102 I C 0.703 176.811 176.117 -0.016 0.000 1.054 102 I CA -0.805 60.461 61.300 -0.057 0.000 1.218 102 I CB 0.985 38.916 38.000 -0.115 0.000 1.398 102 I HN -0.033 nan 8.210 nan 0.000 0.475 103 R N 3.037 123.543 120.500 0.010 0.000 2.419 103 R HA 0.268 4.609 4.340 0.001 0.000 0.235 103 R C 0.236 176.571 176.300 0.058 0.000 0.899 103 R CA 0.104 56.232 56.100 0.047 0.000 1.048 103 R CB 0.553 30.875 30.300 0.036 0.000 1.182 103 R HN 0.656 nan 8.270 nan 0.000 0.544 104 S N -2.097 113.624 115.700 0.034 0.000 2.643 104 S HA 0.559 5.029 4.470 0.001 0.000 0.270 104 S C 0.713 175.319 174.600 0.010 0.000 1.166 104 S CA -0.227 57.994 58.200 0.034 0.000 0.815 104 S CB 1.282 64.492 63.200 0.016 0.000 1.139 104 S HN -0.048 nan 8.310 nan 0.000 0.472 105 A N 1.715 124.537 122.820 0.004 0.000 1.917 105 A HA -0.056 4.264 4.320 0.001 0.000 0.219 105 A C 2.279 179.788 177.584 -0.124 0.000 1.182 105 A CA 2.659 54.668 52.037 -0.047 0.000 0.633 105 A CB -1.768 17.194 19.000 -0.063 0.000 0.819 105 A HN 1.653 nan 8.150 nan 0.000 0.448 106 S N 0.080 115.714 115.700 -0.111 0.000 2.419 106 S HA -0.160 4.311 4.470 0.001 0.000 0.233 106 S C 1.273 175.799 174.600 -0.123 0.000 1.016 106 S CA 1.273 59.393 58.200 -0.133 0.000 0.974 106 S CB -0.430 62.711 63.200 -0.098 0.000 0.786 106 S HN 0.586 nan 8.310 nan 0.000 0.492 107 D N 1.756 122.105 120.400 -0.086 0.000 2.183 107 D HA 0.091 4.732 4.640 0.001 0.000 0.203 107 D C 1.869 178.117 176.300 -0.086 0.000 0.969 107 D CA 0.774 54.728 54.000 -0.077 0.000 0.842 107 D CB -0.228 40.540 40.800 -0.053 0.000 0.957 107 D HN 0.456 nan 8.370 nan 0.000 0.484 108 I N 0.781 121.305 120.570 -0.077 0.000 2.252 108 I HA -0.217 3.954 4.170 0.001 0.000 0.245 108 I C 2.662 178.737 176.117 -0.071 0.000 1.102 108 I CA 0.731 62.018 61.300 -0.022 0.000 1.385 108 I CB -0.203 37.829 38.000 0.053 0.000 1.064 108 I HN -0.111 nan 8.210 nan 0.000 0.414 109 R N 1.162 121.482 120.500 -0.301 0.000 2.091 109 R HA -0.211 4.129 4.340 0.001 0.000 0.238 109 R C 1.831 177.911 176.300 -0.368 0.000 1.136 109 R CA 2.005 57.697 56.100 -0.680 0.000 0.959 109 R CB -0.185 29.770 30.300 -0.574 0.000 0.856 109 R HN 0.308 nan 8.270 nan 0.000 0.437 110 D N -0.164 120.117 120.400 -0.199 0.000 2.144 110 D HA -0.133 4.507 4.640 0.001 0.000 0.199 110 D C 1.921 178.170 176.300 -0.086 0.000 0.984 110 D CA 1.136 55.062 54.000 -0.124 0.000 0.834 110 D CB -0.119 40.624 40.800 -0.094 0.000 0.955 110 D HN 0.116 nan 8.370 nan 0.000 0.465 111 V N 0.652 120.525 119.914 -0.069 0.000 2.295 111 V HA -0.246 3.875 4.120 0.001 0.000 0.246 111 V C 2.182 178.211 176.094 -0.107 0.000 1.049 111 V CA 1.357 63.600 62.300 -0.095 0.000 1.024 111 V CB -0.590 31.151 31.823 -0.136 0.000 0.648 111 V HN 0.061 nan 8.190 nan 0.000 0.447 112 F N -0.315 119.522 119.950 -0.187 0.000 2.134 112 F HA -0.115 4.413 4.527 0.001 0.000 0.299 112 F C 2.208 177.941 175.800 -0.111 0.000 1.097 112 F CA 1.599 59.519 58.000 -0.134 0.000 1.264 112 F CB -0.541 38.347 39.000 -0.187 0.000 1.001 112 F HN 0.049 nan 8.300 nan 0.000 0.479 113 I N -0.177 120.409 120.570 0.027 0.000 2.286 113 I HA -0.328 3.843 4.170 0.001 0.000 0.248 113 I C 2.207 178.319 176.117 -0.009 0.000 1.115 113 I CA 1.325 62.623 61.300 -0.003 0.000 1.392 113 I CB -0.544 37.425 38.000 -0.051 0.000 1.065 113 I HN 0.235 nan 8.210 nan 0.000 0.418 114 N N 0.850 119.532 118.700 -0.030 0.000 2.223 114 N HA -0.124 4.616 4.740 0.001 0.000 0.185 114 N C 1.732 177.224 175.510 -0.030 0.000 1.016 114 N CA 1.283 54.312 53.050 -0.034 0.000 0.863 114 N CB 0.020 38.478 38.487 -0.048 0.000 0.983 114 N HN 0.312 nan 8.380 nan 0.000 0.429 115 A N 0.176 122.972 122.820 -0.039 0.000 2.235 115 A HA 0.259 4.580 4.320 0.001 0.000 0.208 115 A C 1.491 179.073 177.584 -0.002 0.000 1.172 115 A CA 1.087 53.101 52.037 -0.038 0.000 0.786 115 A CB -0.113 18.834 19.000 -0.088 0.000 0.804 115 A HN 0.381 nan 8.150 nan 0.000 0.479 116 G N -1.441 107.367 108.800 0.014 0.000 2.184 116 G HA2 -0.143 3.818 3.960 0.001 0.000 0.206 116 G HA3 -0.143 3.818 3.960 0.001 0.000 0.206 116 G C -0.050 174.881 174.900 0.051 0.000 0.995 116 G CA -0.040 45.075 45.100 0.026 0.000 0.651 116 G HN 0.258 nan 8.290 nan 0.000 0.511 117 I N 1.632 122.253 120.570 0.084 0.000 2.441 117 I HA 0.263 4.433 4.170 0.001 0.000 0.287 117 I C 0.951 177.127 176.117 0.098 0.000 1.049 117 I CA -0.451 60.925 61.300 0.127 0.000 1.381 117 I CB 0.883 39.031 38.000 0.246 0.000 1.409 117 I HN 0.089 nan 8.210 nan 0.000 0.523 118 K N 4.005 124.456 120.400 0.086 0.000 2.326 118 K HA 0.170 4.490 4.320 0.001 0.000 0.275 118 K C 1.351 178.001 176.600 0.083 0.000 1.018 118 K CA 0.042 56.368 56.287 0.064 0.000 0.962 118 K CB 0.692 33.224 32.500 0.052 0.000 0.953 118 K HN 0.809 nan 8.250 nan 0.000 0.475 119 G N 2.534 111.366 108.800 0.053 0.000 2.440 119 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 119 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 119 G C 0.997 175.952 174.900 0.092 0.000 1.154 119 G CA 0.816 45.951 45.100 0.059 0.000 0.767 119 G HN 0.638 nan 8.290 nan 0.000 0.552 120 E N 0.302 120.539 120.200 0.061 0.000 2.077 120 E HA -0.065 4.286 4.350 0.001 0.000 0.193 120 E C 2.273 178.910 176.600 0.061 0.000 0.989 120 E CA 1.281 57.712 56.400 0.051 0.000 0.800 120 E CB -0.199 29.522 29.700 0.034 0.000 0.746 120 E HN 0.497 nan 8.360 nan 0.000 0.452 121 E N -0.302 119.942 120.200 0.074 0.000 2.072 121 E HA -0.197 4.153 4.350 0.001 0.000 0.191 121 E C 1.850 178.496 176.600 0.077 0.000 0.985 121 E CA 0.960 57.401 56.400 0.069 0.000 0.801 121 E CB -0.384 29.363 29.700 0.077 0.000 0.750 121 E HN 0.422 nan 8.360 nan 0.000 0.452 122 Y N 1.252 121.545 120.300 -0.011 0.000 2.145 122 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 122 Y C 1.738 177.625 175.900 -0.021 0.000 1.145 122 Y CA 2.322 60.387 58.100 -0.058 0.000 1.148 122 Y CB -0.296 38.096 38.460 -0.114 0.000 0.981 122 Y HN 0.071 nan 8.280 nan 0.000 0.507 123 D N 0.167 120.603 120.400 0.061 0.000 2.123 123 D HA -0.200 4.441 4.640 0.001 0.000 0.196 123 D C 2.287 178.587 176.300 0.001 0.000 0.992 123 D CA 1.565 55.567 54.000 0.003 0.000 0.833 123 D CB -0.652 40.174 40.800 0.043 0.000 0.954 123 D HN 0.499 nan 8.370 nan 0.000 0.455 124 A N 1.066 123.887 122.820 0.003 0.000 1.902 124 A HA -0.039 4.281 4.320 0.001 0.000 0.217 124 A C 2.328 179.898 177.584 -0.022 0.000 1.181 124 A CA 2.242 54.282 52.037 0.004 0.000 0.623 124 A CB -0.682 18.323 19.000 0.010 0.000 0.818 124 A HN 0.241 nan 8.150 nan 0.000 0.443 125 A N -1.281 121.499 122.820 -0.066 0.000 1.902 125 A HA -0.181 4.140 4.320 0.001 0.000 0.217 125 A C 2.098 179.596 177.584 -0.143 0.000 1.181 125 A CA 1.332 53.304 52.037 -0.109 0.000 0.623 125 A CB -0.961 17.956 19.000 -0.140 0.000 0.818 125 A HN 0.844 nan 8.150 nan 0.000 0.443 126 W N 1.304 122.357 121.300 -0.412 0.000 2.321 126 W HA -0.171 4.489 4.660 0.001 0.000 0.306 126 W C 0.824 177.215 176.519 -0.212 0.000 1.217 126 W CA 1.966 59.071 57.345 -0.400 0.000 1.257 126 W CB -0.257 28.901 29.460 -0.504 0.000 1.145 126 W HN 0.396 nan 8.180 nan 0.000 0.509 127 N N 0.873 119.591 118.700 0.030 0.000 2.336 127 N HA -0.060 4.681 4.740 0.001 0.000 0.189 127 N C 0.644 176.136 175.510 -0.031 0.000 1.113 127 N CA 0.684 53.735 53.050 0.003 0.000 0.858 127 N CB 0.185 38.719 38.487 0.078 0.000 0.970 127 N HN -0.019 nan 8.380 nan 0.000 0.471 128 S N -0.119 115.546 115.700 -0.059 0.000 2.600 128 S HA 0.084 4.555 4.470 0.001 0.000 0.265 128 S C 1.058 175.661 174.600 0.005 0.000 1.325 128 S CA -0.633 57.558 58.200 -0.015 0.000 1.002 128 S CB 0.697 63.878 63.200 -0.032 0.000 0.921 128 S HN 0.156 nan 8.310 nan 0.000 0.554 129 F N 1.749 121.653 119.950 -0.077 0.000 2.259 129 F HA 0.054 4.581 4.527 0.001 0.000 0.298 129 F C 1.873 177.624 175.800 -0.082 0.000 1.088 129 F CA 1.019 58.976 58.000 -0.073 0.000 1.358 129 F CB -0.732 38.237 39.000 -0.052 0.000 1.040 129 F HN 0.415 nan 8.300 nan 0.000 0.505 130 V N -0.338 119.468 119.914 -0.179 0.000 2.295 130 V HA -0.297 3.824 4.120 0.001 0.000 0.246 130 V C 2.445 178.362 176.094 -0.295 0.000 1.049 130 V CA 1.771 63.913 62.300 -0.263 0.000 1.024 130 V CB -1.067 30.685 31.823 -0.118 0.000 0.648 130 V HN 0.248 nan 8.190 nan 0.000 0.447 131 V N 0.250 120.017 119.914 -0.246 0.000 2.295 131 V HA -0.251 3.870 4.120 0.001 0.000 0.246 131 V C 2.983 178.892 176.094 -0.310 0.000 1.049 131 V CA 2.563 64.696 62.300 -0.278 0.000 1.024 131 V CB -1.105 30.532 31.823 -0.310 0.000 0.648 131 V HN 0.675 nan 8.190 nan 0.000 0.447 132 K N -0.474 119.746 120.400 -0.301 0.000 2.103 132 K HA -0.248 4.072 4.320 0.001 0.000 0.207 132 K C 2.410 178.831 176.600 -0.298 0.000 1.048 132 K CA 2.089 58.215 56.287 -0.268 0.000 0.930 132 K CB -1.232 31.166 32.500 -0.170 0.000 0.716 132 K HN 0.478 nan 8.250 nan 0.000 0.444 133 S N 0.096 115.536 115.700 -0.434 0.000 2.355 133 S HA -0.042 4.429 4.470 0.001 0.000 0.222 133 S C 2.097 176.529 174.600 -0.280 0.000 1.031 133 S CA 1.202 59.154 58.200 -0.413 0.000 0.993 133 S CB -0.310 62.525 63.200 -0.608 0.000 0.859 133 S HN 0.501 nan 8.310 nan 0.000 0.453 134 L N 1.092 122.152 121.223 -0.271 0.000 2.042 134 L HA -0.083 4.257 4.340 0.001 0.000 0.210 134 L C 2.479 179.204 176.870 -0.241 0.000 1.076 134 L CA 1.051 55.751 54.840 -0.232 0.000 0.749 134 L CB -0.606 41.330 42.059 -0.205 0.000 0.893 134 L HN 0.244 nan 8.230 nan 0.000 0.432 135 V N -0.016 119.764 119.914 -0.224 0.000 2.343 135 V HA -0.300 3.821 4.120 0.001 0.000 0.247 135 V C 2.731 178.728 176.094 -0.162 0.000 1.051 135 V CA 1.803 63.991 62.300 -0.186 0.000 1.036 135 V CB -0.853 30.853 31.823 -0.195 0.000 0.654 135 V HN 0.493 nan 8.190 nan 0.000 0.451 136 A N -0.894 121.828 122.820 -0.162 0.000 1.877 136 A HA -0.282 4.038 4.320 0.001 0.000 0.216 136 A C 2.187 179.698 177.584 -0.120 0.000 1.186 136 A CA 1.919 53.883 52.037 -0.121 0.000 0.620 136 A CB -0.492 18.439 19.000 -0.114 0.000 0.822 136 A HN 0.604 nan 8.150 nan 0.000 0.443 137 Q N -0.690 119.012 119.800 -0.164 0.000 2.096 137 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 137 Q C 2.374 178.223 176.000 -0.252 0.000 0.982 137 Q CA 1.819 57.523 55.803 -0.165 0.000 0.850 137 Q CB -0.215 28.416 28.738 -0.178 0.000 0.901 137 Q HN 0.774 nan 8.270 nan 0.000 0.422 138 Q N 0.455 119.997 119.800 -0.430 0.000 2.050 138 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 138 Q C 1.921 177.901 176.000 -0.033 0.000 0.980 138 Q CA 1.340 56.881 55.803 -0.436 0.000 0.840 138 Q CB -0.024 28.511 28.738 -0.337 0.000 0.898 138 Q HN 0.435 nan 8.270 nan 0.000 0.424 139 E N 0.794 120.968 120.200 -0.043 0.000 2.110 139 E HA -0.189 4.162 4.350 0.001 0.000 0.193 139 E C 1.950 178.565 176.600 0.025 0.000 0.988 139 E CA 0.829 57.233 56.400 0.007 0.000 0.804 139 E CB -0.041 29.649 29.700 -0.016 0.000 0.745 139 E HN 0.192 nan 8.360 nan 0.000 0.458 140 K N 0.978 121.385 120.400 0.012 0.000 2.057 140 K HA -0.108 4.212 4.320 0.001 0.000 0.206 140 K C 2.214 178.857 176.600 0.071 0.000 1.050 140 K CA 1.071 57.373 56.287 0.025 0.000 0.935 140 K CB -0.104 32.403 32.500 0.010 0.000 0.715 140 K HN 0.069 nan 8.250 nan 0.000 0.439 141 A N 1.255 124.168 122.820 0.155 0.000 1.908 141 A HA -0.158 4.163 4.320 0.001 0.000 0.218 141 A C 2.345 180.081 177.584 0.254 0.000 1.181 141 A CA 2.060 54.273 52.037 0.293 0.000 0.627 141 A CB -0.862 18.482 19.000 0.575 0.000 0.818 141 A HN 0.511 nan 8.150 nan 0.000 0.445 142 A N -0.275 122.649 122.820 0.175 0.000 1.902 142 A HA 0.163 4.484 4.320 0.001 0.000 0.217 142 A C 2.517 180.026 177.584 -0.126 0.000 1.181 142 A CA 2.136 54.061 52.037 -0.185 0.000 0.623 142 A CB -1.021 17.900 19.000 -0.132 0.000 0.818 142 A HN 1.084 nan 8.150 nan 0.000 0.443 143 A N 0.009 122.807 122.820 -0.037 0.000 1.902 143 A HA -0.180 4.140 4.320 0.001 0.000 0.217 143 A C 1.767 179.320 177.584 -0.050 0.000 1.181 143 A CA 1.873 53.887 52.037 -0.039 0.000 0.623 143 A CB -0.622 18.369 19.000 -0.015 0.000 0.818 143 A HN 0.445 nan 8.150 nan 0.000 0.443 144 D N -0.282 120.096 120.400 -0.036 0.000 2.149 144 D HA -0.130 4.511 4.640 0.001 0.000 0.198 144 D C 1.952 178.199 176.300 -0.089 0.000 0.990 144 D CA 1.962 55.936 54.000 -0.043 0.000 0.839 144 D CB -0.286 40.504 40.800 -0.017 0.000 0.948 144 D HN 0.485 nan 8.370 nan 0.000 0.460 145 V N -2.550 117.267 119.914 -0.162 0.000 3.649 145 V HA 0.125 4.246 4.120 0.001 0.000 0.275 145 V C 0.270 176.280 176.094 -0.140 0.000 1.281 145 V CA -0.066 62.085 62.300 -0.248 0.000 1.143 145 V CB -0.680 30.728 31.823 -0.692 0.000 0.892 145 V HN 0.097 nan 8.190 nan 0.000 0.441 146 Q N -0.236 119.495 119.800 -0.114 0.000 2.463 146 Q HA -0.206 4.135 4.340 0.001 0.000 0.299 146 Q C -0.089 175.858 176.000 -0.087 0.000 1.353 146 Q CA 0.658 56.411 55.803 -0.083 0.000 0.828 146 Q CB -1.698 27.012 28.738 -0.047 0.000 1.157 146 Q HN 0.650 nan 8.270 nan 0.000 0.436 147 L N -0.292 120.849 121.223 -0.136 0.000 2.584 147 L HA 0.155 4.496 4.340 0.001 0.000 0.272 147 L C 1.438 178.189 176.870 -0.199 0.000 1.195 147 L CA 2.058 56.831 54.840 -0.111 0.000 0.920 147 L CB 0.596 42.514 42.059 -0.234 0.000 1.173 147 L HN 0.333 nan 8.230 nan 0.000 0.489 148 R N 3.763 124.168 120.500 -0.158 0.000 2.254 148 R HA 0.599 4.939 4.340 0.001 0.000 0.193 148 R C 0.748 176.852 176.300 -0.328 0.000 0.929 148 R CA 0.672 56.598 56.100 -0.291 0.000 1.038 148 R CB -0.412 29.801 30.300 -0.145 0.000 1.009 148 R HN 0.905 nan 8.270 nan 0.000 0.512 149 G N -1.058 107.712 108.800 -0.049 0.000 2.623 149 G HA2 0.535 4.496 3.960 0.001 0.000 0.290 149 G HA3 0.535 4.496 3.960 0.001 0.000 0.290 149 G C -1.189 173.873 174.900 0.271 0.000 1.437 149 G CA 0.254 45.441 45.100 0.146 0.000 0.798 149 G HN 0.948 nan 8.290 nan 0.000 0.488 150 V N -1.809 118.267 119.914 0.270 0.000 3.001 150 V HA 0.922 5.043 4.120 0.001 0.000 0.314 150 V C -2.324 173.834 176.094 0.107 0.000 1.099 150 V CA -2.194 60.223 62.300 0.194 0.000 0.989 150 V CB 1.865 33.768 31.823 0.133 0.000 1.040 150 V HN 0.773 nan 8.190 nan 0.000 0.434 151 P HA 0.653 nan 4.420 nan 0.000 0.274 151 P C -0.631 176.775 177.300 0.178 0.000 1.246 151 P CA -0.063 63.075 63.100 0.063 0.000 0.795 151 P CB 1.507 33.064 31.700 -0.239 0.000 1.006 152 A N 1.490 124.489 122.820 0.298 0.000 2.589 152 A HA 0.712 5.032 4.320 0.001 0.000 0.296 152 A C -1.273 176.498 177.584 0.312 0.000 1.062 152 A CA -0.650 51.556 52.037 0.282 0.000 0.686 152 A CB 1.692 20.909 19.000 0.362 0.000 1.282 152 A HN 0.595 nan 8.150 nan 0.000 0.404 153 M N 1.610 121.251 119.600 0.068 0.000 2.324 153 M HA 0.734 5.215 4.480 0.001 0.000 0.288 153 M C -2.208 173.972 176.300 -0.201 0.000 1.097 153 M CA -0.330 55.029 55.300 0.098 0.000 0.928 153 M CB 1.414 34.129 32.600 0.191 0.000 1.648 153 M HN 0.641 nan 8.290 nan 0.000 0.460 154 F N 3.049 123.100 119.950 0.169 0.000 2.546 154 F HA 0.750 5.277 4.527 0.001 0.000 0.320 154 F C -0.532 175.322 175.800 0.089 0.000 1.076 154 F CA -0.812 57.276 58.000 0.147 0.000 0.928 154 F CB 2.061 41.167 39.000 0.177 0.000 1.189 154 F HN 0.161 nan 8.300 nan 0.000 0.465 155 V N 2.638 122.709 119.914 0.262 0.000 2.487 155 V HA 0.302 4.423 4.120 0.001 0.000 0.298 155 V C -0.258 175.938 176.094 0.169 0.000 1.028 155 V CA -1.217 61.191 62.300 0.179 0.000 0.860 155 V CB 1.451 33.361 31.823 0.145 0.000 0.991 155 V HN 0.854 nan 8.190 nan 0.000 0.427 156 N N 3.393 122.150 118.700 0.096 0.000 2.681 156 N HA -0.229 4.511 4.740 0.001 0.000 0.250 156 N C 1.305 176.817 175.510 0.004 0.000 1.133 156 N CA 1.649 54.723 53.050 0.040 0.000 0.732 156 N CB -1.133 37.378 38.487 0.040 0.000 1.107 156 N HN 1.610 nan 8.380 nan 0.000 0.559 157 G N -0.902 107.930 108.800 0.054 0.000 2.180 157 G HA2 -0.418 3.543 3.960 0.001 0.000 0.263 157 G HA3 -0.418 3.543 3.960 0.001 0.000 0.263 157 G C 0.957 175.845 174.900 -0.021 0.000 0.989 157 G CA 1.467 46.587 45.100 0.033 0.000 0.692 157 G HN 0.599 nan 8.290 nan 0.000 0.526 158 K N -1.784 118.539 120.400 -0.129 0.000 2.367 158 K HA 0.308 4.629 4.320 0.001 0.000 0.198 158 K C 0.305 176.676 176.600 -0.381 0.000 1.132 158 K CA 0.380 56.440 56.287 -0.378 0.000 0.941 158 K CB 0.551 32.585 32.500 -0.775 0.000 1.052 158 K HN 0.394 nan 8.250 nan 0.000 0.507 159 Y N 1.106 121.506 120.300 0.167 0.000 2.487 159 Y HA 0.425 4.976 4.550 0.001 0.000 0.337 159 Y C -0.343 175.652 175.900 0.159 0.000 1.076 159 Y CA -1.167 57.040 58.100 0.178 0.000 1.115 159 Y CB 1.412 39.919 38.460 0.079 0.000 1.235 159 Y HN -0.152 nan 8.280 nan 0.000 0.468 160 Q N 1.895 121.844 119.800 0.248 0.000 2.321 160 Q HA 0.503 4.843 4.340 0.001 0.000 0.270 160 Q C -1.851 174.138 176.000 -0.019 0.000 1.032 160 Q CA -0.950 54.784 55.803 -0.115 0.000 0.784 160 Q CB 1.491 30.093 28.738 -0.227 0.000 1.264 160 Q HN 0.728 nan 8.270 nan 0.000 0.448 161 L N 3.281 124.434 121.223 -0.115 0.000 2.456 161 L HA 0.203 4.544 4.340 0.001 0.000 0.272 161 L C 0.098 176.971 176.870 0.005 0.000 1.189 161 L CA 0.383 55.174 54.840 -0.081 0.000 0.846 161 L CB 0.380 42.266 42.059 -0.287 0.000 1.111 161 L HN 0.584 nan 8.230 nan 0.000 0.475 162 N N 3.408 122.142 118.700 0.057 0.000 2.804 162 N HA 0.319 5.060 4.740 0.001 0.000 0.251 162 N C -2.021 173.600 175.510 0.185 0.000 1.250 162 N CA -1.839 51.277 53.050 0.111 0.000 0.820 162 N CB 1.152 39.685 38.487 0.076 0.000 1.156 162 N HN 0.213 nan 8.380 nan 0.000 0.512 163 P HA -0.145 nan 4.420 nan 0.000 0.222 163 P C 0.713 178.235 177.300 0.369 0.000 1.147 163 P CA 0.978 64.389 63.100 0.517 0.000 0.790 163 P CB 0.619 32.800 31.700 0.802 0.000 0.780 164 Q N 0.107 120.042 119.800 0.226 0.000 2.170 164 Q HA -0.008 4.333 4.340 0.001 0.000 0.203 164 Q C 2.273 178.344 176.000 0.119 0.000 0.976 164 Q CA 1.765 57.649 55.803 0.135 0.000 0.858 164 Q CB -1.336 27.453 28.738 0.086 0.000 0.907 164 Q HN 0.308 nan 8.270 nan 0.000 0.433 165 G N -1.455 107.423 108.800 0.129 0.000 3.233 165 G HA2 0.232 4.192 3.960 0.001 0.000 0.227 165 G HA3 0.232 4.192 3.960 0.001 0.000 0.227 165 G C 0.126 175.106 174.900 0.133 0.000 1.175 165 G CA -0.234 44.926 45.100 0.101 0.000 0.781 165 G HN 0.134 nan 8.290 nan 0.000 0.542 166 M N 0.135 119.861 119.600 0.211 0.000 2.528 166 M HA 0.265 4.746 4.480 0.001 0.000 0.318 166 M C -0.741 175.715 176.300 0.259 0.000 1.195 166 M CA -0.873 54.587 55.300 0.267 0.000 1.000 166 M CB 1.621 34.477 32.600 0.426 0.000 1.615 166 M HN -0.136 nan 8.290 nan 0.000 0.469 167 D N 1.142 121.686 120.400 0.240 0.000 2.342 167 D HA 0.056 4.697 4.640 0.001 0.000 0.260 167 D C 0.653 177.094 176.300 0.236 0.000 1.278 167 D CA 0.216 54.323 54.000 0.179 0.000 0.910 167 D CB 0.680 41.555 40.800 0.125 0.000 1.079 167 D HN 0.651 nan 8.370 nan 0.000 0.496 168 T N -0.635 113.974 114.554 0.091 0.000 3.069 168 T HA 0.001 4.352 4.350 0.001 0.000 0.252 168 T C 1.744 176.423 174.700 -0.035 0.000 1.053 168 T CA 0.288 62.352 62.100 -0.060 0.000 0.964 168 T CB -0.114 68.617 68.868 -0.229 0.000 1.005 168 T HN 0.243 nan 8.240 nan 0.000 0.532 169 S N 1.891 117.599 115.700 0.013 0.000 2.368 169 S HA -0.075 4.396 4.470 0.001 0.000 0.225 169 S C 1.016 175.625 174.600 0.016 0.000 1.030 169 S CA 0.545 58.749 58.200 0.007 0.000 0.999 169 S CB -0.570 62.639 63.200 0.014 0.000 0.844 169 S HN 0.560 nan 8.310 nan 0.000 0.459 170 N N 0.342 119.070 118.700 0.046 0.000 2.479 170 N HA 0.268 5.008 4.740 0.001 0.000 0.261 170 N C 0.476 176.044 175.510 0.098 0.000 0.979 170 N CA -0.451 52.631 53.050 0.054 0.000 0.930 170 N CB 1.213 39.731 38.487 0.051 0.000 1.172 170 N HN 0.037 nan 8.380 nan 0.000 0.499 171 M N 1.514 121.162 119.600 0.080 0.000 2.213 171 M HA -0.095 4.385 4.480 0.001 0.000 0.263 171 M C 0.857 177.253 176.300 0.159 0.000 1.062 171 M CA 1.166 56.546 55.300 0.132 0.000 1.105 171 M CB -0.573 32.069 32.600 0.069 0.000 1.385 171 M HN 0.515 nan 8.290 nan 0.000 0.417 172 D N -0.071 120.384 120.400 0.092 0.000 2.117 172 D HA -0.080 4.560 4.640 0.001 0.000 0.198 172 D C 2.243 178.582 176.300 0.065 0.000 0.982 172 D CA 1.075 55.113 54.000 0.063 0.000 0.828 172 D CB 0.009 40.832 40.800 0.038 0.000 0.967 172 D HN 0.187 nan 8.370 nan 0.000 0.464 173 V N 1.330 121.294 119.914 0.083 0.000 2.358 173 V HA -0.223 3.898 4.120 0.001 0.000 0.246 173 V C 2.201 178.358 176.094 0.104 0.000 1.047 173 V CA 1.206 63.551 62.300 0.075 0.000 1.035 173 V CB -0.604 31.263 31.823 0.073 0.000 0.658 173 V HN 0.068 nan 8.190 nan 0.000 0.452 174 F N 1.075 121.042 119.950 0.027 0.000 2.065 174 F HA -0.228 4.300 4.527 0.001 0.000 0.298 174 F C 2.266 178.096 175.800 0.050 0.000 1.112 174 F CA 2.140 60.170 58.000 0.049 0.000 1.212 174 F CB -0.659 38.368 39.000 0.044 0.000 0.975 174 F HN -0.029 nan 8.300 nan 0.000 0.476 175 V N 0.653 120.492 119.914 -0.125 0.000 2.324 175 V HA -0.336 3.784 4.120 0.001 0.000 0.250 175 V C 2.466 178.450 176.094 -0.184 0.000 1.060 175 V CA 2.181 64.323 62.300 -0.262 0.000 1.042 175 V CB -0.814 30.950 31.823 -0.098 0.000 0.650 175 V HN 0.421 nan 8.190 nan 0.000 0.450 176 Q N -0.570 119.179 119.800 -0.085 0.000 2.172 176 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 176 Q C 2.183 178.161 176.000 -0.037 0.000 0.964 176 Q CA 1.409 57.185 55.803 -0.045 0.000 0.855 176 Q CB -0.347 28.382 28.738 -0.015 0.000 0.918 176 Q HN 0.762 nan 8.270 nan 0.000 0.444 177 Q N -0.561 119.208 119.800 -0.052 0.000 2.119 177 Q HA -0.173 4.167 4.340 0.001 0.000 0.201 177 Q C 1.760 177.734 176.000 -0.042 0.000 0.972 177 Q CA 0.904 56.700 55.803 -0.012 0.000 0.847 177 Q CB -0.043 28.701 28.738 0.011 0.000 0.903 177 Q HN 0.340 nan 8.270 nan 0.000 0.433 178 Y N 0.368 120.471 120.300 -0.328 0.000 2.114 178 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 178 Y C 2.169 177.946 175.900 -0.206 0.000 1.143 178 Y CA 1.865 59.760 58.100 -0.341 0.000 1.135 178 Y CB -0.489 37.602 38.460 -0.615 0.000 0.980 178 Y HN 0.230 nan 8.280 nan 0.000 0.499 179 A N -0.087 122.766 122.820 0.055 0.000 1.902 179 A HA -0.205 4.116 4.320 0.001 0.000 0.217 179 A C 1.913 179.476 177.584 -0.035 0.000 1.181 179 A CA 2.061 54.109 52.037 0.019 0.000 0.623 179 A CB -0.826 18.172 19.000 -0.003 0.000 0.818 179 A HN 0.533 nan 8.150 nan 0.000 0.443 180 D N -0.663 119.724 120.400 -0.022 0.000 2.178 180 D HA -0.074 4.567 4.640 0.001 0.000 0.202 180 D C 1.977 178.210 176.300 -0.111 0.000 0.974 180 D CA 1.720 55.721 54.000 0.002 0.000 0.841 180 D CB -0.532 40.327 40.800 0.099 0.000 0.953 180 D HN 0.421 nan 8.370 nan 0.000 0.478 181 T N 0.403 114.843 114.554 -0.190 0.000 2.777 181 T HA -0.073 4.277 4.350 0.001 0.000 0.266 181 T C 2.285 176.760 174.700 -0.375 0.000 1.040 181 T CA 0.626 62.459 62.100 -0.446 0.000 1.141 181 T CB -0.258 68.418 68.868 -0.320 0.000 0.868 181 T HN -0.027 nan 8.240 nan 0.000 0.444 182 V N 1.802 121.552 119.914 -0.273 0.000 2.295 182 V HA -0.204 3.916 4.120 0.001 0.000 0.246 182 V C 2.537 178.529 176.094 -0.171 0.000 1.049 182 V CA 1.773 63.951 62.300 -0.204 0.000 1.024 182 V CB -0.583 31.172 31.823 -0.113 0.000 0.648 182 V HN 0.450 nan 8.190 nan 0.000 0.447 183 K N -0.640 119.683 120.400 -0.128 0.000 2.032 183 K HA -0.277 4.044 4.320 0.001 0.000 0.209 183 K C 2.303 178.827 176.600 -0.126 0.000 1.048 183 K CA 2.279 58.509 56.287 -0.095 0.000 0.927 183 K CB -0.449 32.023 32.500 -0.047 0.000 0.712 183 K HN 0.527 nan 8.250 nan 0.000 0.441 184 Y N 1.583 121.687 120.300 -0.327 0.000 2.128 184 Y HA -0.227 4.323 4.550 0.001 0.000 0.284 184 Y C 1.770 177.416 175.900 -0.423 0.000 1.154 184 Y CA 1.786 59.647 58.100 -0.399 0.000 1.149 184 Y CB -0.294 37.719 38.460 -0.745 0.000 0.976 184 Y HN 0.036 nan 8.280 nan 0.000 0.505 185 L N -0.048 120.840 121.223 -0.559 0.000 2.093 185 L HA -0.185 4.156 4.340 0.001 0.000 0.208 185 L C 2.695 179.345 176.870 -0.366 0.000 1.085 185 L CA 1.443 55.873 54.840 -0.684 0.000 0.755 185 L CB -0.895 40.787 42.059 -0.629 0.000 0.904 185 L HN 0.386 nan 8.230 nan 0.000 0.435 186 S N -0.570 114.995 115.700 -0.225 0.000 2.442 186 S HA -0.173 4.298 4.470 0.001 0.000 0.236 186 S C 1.271 175.800 174.600 -0.119 0.000 1.007 186 S CA 0.921 59.053 58.200 -0.114 0.000 0.965 186 S CB -0.313 62.839 63.200 -0.080 0.000 0.773 186 S HN 0.534 nan 8.310 nan 0.000 0.504 187 E N 0.422 120.506 120.200 -0.193 0.000 2.496 187 E HA 0.358 4.709 4.350 0.001 0.000 0.202 187 E C -0.109 176.360 176.600 -0.219 0.000 1.021 187 E CA -0.233 56.068 56.400 -0.165 0.000 1.015 187 E CB 0.446 30.061 29.700 -0.142 0.000 1.102 187 E HN 0.474 nan 8.360 nan 0.000 0.452 188 K N 0.000 120.256 120.400 -0.240 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 188 K CB 0.000 32.178 32.500 -0.537 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543