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 1i6x_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKHEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.360 176.300 0.100 0.000 2.045 8 D CA 0.000 54.050 54.000 0.084 0.000 0.868 8 D CB 0.000 40.858 40.800 0.097 0.000 0.688 9 P HA -0.110 nan 4.420 nan 0.000 0.216 9 P C 1.199 178.599 177.300 0.168 0.000 1.153 9 P CA 1.165 64.323 63.100 0.097 0.000 0.848 9 P CB 0.270 31.995 31.700 0.042 0.000 0.787 10 T N 0.908 115.562 114.554 0.166 0.000 2.708 10 T HA -0.061 4.289 4.350 0.000 0.000 0.266 10 T C 2.075 177.018 174.700 0.405 0.000 1.037 10 T CA 1.056 63.327 62.100 0.285 0.000 1.146 10 T CB -0.767 68.224 68.868 0.205 0.000 0.865 10 T HN 0.044 nan 8.240 nan 0.000 0.435 11 L N 0.750 122.127 121.223 0.257 0.000 2.056 11 L HA -0.059 4.281 4.340 0.000 0.000 0.207 11 L C 2.910 179.903 176.870 0.204 0.000 1.078 11 L CA 1.043 56.009 54.840 0.211 0.000 0.749 11 L CB -0.477 41.647 42.059 0.109 0.000 0.901 11 L HN 0.158 nan 8.230 nan 0.000 0.433 12 E N -0.582 119.731 120.200 0.188 0.000 2.110 12 E HA -0.269 4.081 4.350 0.000 0.000 0.193 12 E C 1.747 178.470 176.600 0.205 0.000 0.988 12 E CA 1.274 57.762 56.400 0.146 0.000 0.804 12 E CB -0.360 29.416 29.700 0.128 0.000 0.745 12 E HN 0.580 nan 8.360 nan 0.000 0.458 13 W N 1.425 122.791 121.300 0.110 0.000 2.355 13 W HA -0.243 4.417 4.660 0.000 0.000 0.309 13 W C 2.135 178.818 176.519 0.273 0.000 1.206 13 W CA 1.502 58.946 57.345 0.165 0.000 1.284 13 W CB -0.837 28.718 29.460 0.158 0.000 1.145 13 W HN 0.060 nan 8.180 nan 0.000 0.502 14 F N 1.156 121.071 119.950 -0.059 0.000 2.065 14 F HA -0.260 4.268 4.527 0.000 0.000 0.298 14 F C 2.097 177.807 175.800 -0.151 0.000 1.112 14 F CA 2.492 60.325 58.000 -0.280 0.000 1.212 14 F CB -1.057 37.887 39.000 -0.095 0.000 0.975 14 F HN -0.083 nan 8.300 nan 0.000 0.476 15 L N 0.326 121.308 121.223 -0.403 0.000 2.083 15 L HA -0.222 4.118 4.340 0.000 0.000 0.209 15 L C 2.740 179.437 176.870 -0.290 0.000 1.083 15 L CA 1.487 56.051 54.840 -0.461 0.000 0.752 15 L CB -1.071 40.856 42.059 -0.221 0.000 0.899 15 L HN 0.397 nan 8.230 nan 0.000 0.433 16 S N -1.413 114.179 115.700 -0.179 0.000 2.469 16 S HA -0.220 4.250 4.470 0.000 0.000 0.238 16 S C 1.445 175.858 174.600 -0.312 0.000 0.998 16 S CA 1.110 59.191 58.200 -0.197 0.000 0.957 16 S CB -0.579 62.530 63.200 -0.151 0.000 0.764 16 S HN 0.540 nan 8.310 nan 0.000 0.514 17 H N -0.511 118.387 119.070 -0.287 0.000 2.551 17 H HA 0.444 5.000 4.556 0.000 0.000 0.271 17 H C 0.224 175.429 175.328 -0.205 0.000 0.984 17 H CA -0.142 55.763 56.048 -0.238 0.000 1.164 17 H CB 0.021 29.605 29.762 -0.298 0.000 1.437 17 H HN 0.393 nan 8.280 nan 0.000 0.550 18 C N 1.350 120.540 119.300 -0.183 0.000 2.401 18 C HA 0.315 4.775 4.460 0.000 0.000 0.356 18 C C 0.040 174.996 174.990 -0.056 0.000 1.192 18 C CA -0.943 57.974 59.018 -0.167 0.000 2.028 18 C CB 1.156 28.666 27.740 -0.385 0.000 2.344 18 C HN 0.557 nan 8.230 nan 0.000 0.525 19 H N 0.382 119.377 119.070 -0.126 0.000 2.476 19 H HA 0.671 5.227 4.556 0.000 0.000 0.328 19 H C -1.128 174.020 175.328 -0.302 0.000 1.073 19 H CA -0.824 55.125 56.048 -0.165 0.000 1.229 19 H CB 0.403 30.159 29.762 -0.010 0.000 1.432 19 H HN 0.523 nan 8.280 nan 0.000 0.477 20 I N 4.249 124.573 120.570 -0.411 0.000 2.392 20 I HA 0.233 4.404 4.170 0.000 0.000 0.295 20 I C -0.032 175.657 176.117 -0.713 0.000 0.985 20 I CA -0.554 60.504 61.300 -0.404 0.000 1.221 20 I CB 1.045 38.934 38.000 -0.185 0.000 1.366 20 I HN 0.552 nan 8.210 nan 0.000 0.467 21 H N 4.478 123.550 119.070 0.003 0.000 2.851 21 H HA 0.443 4.999 4.556 0.000 0.000 0.372 21 H C -1.059 174.170 175.328 -0.164 0.000 1.158 21 H CA -0.994 54.986 56.048 -0.114 0.000 1.159 21 H CB 2.115 31.750 29.762 -0.211 0.000 1.757 21 H HN 0.394 nan 8.280 nan 0.000 0.546 22 K N 1.936 122.266 120.400 -0.117 0.000 2.201 22 K HA 0.347 4.668 4.320 0.000 0.000 0.278 22 K C -1.079 175.377 176.600 -0.241 0.000 1.027 22 K CA -0.404 55.830 56.287 -0.087 0.000 0.909 22 K CB 1.013 33.489 32.500 -0.040 0.000 1.062 22 K HN 0.379 nan 8.250 nan 0.000 0.465 23 Y N 3.214 123.546 120.300 0.053 0.000 2.331 23 Y HA 0.247 4.797 4.550 0.000 0.000 0.334 23 Y C -2.036 173.876 175.900 0.021 0.000 0.960 23 Y CA -2.283 55.840 58.100 0.037 0.000 1.130 23 Y CB 1.428 39.905 38.460 0.028 0.000 1.164 23 Y HN 0.512 nan 8.280 nan 0.000 0.458 24 P HA 0.154 nan 4.420 nan 0.000 0.277 24 P C -0.442 176.908 177.300 0.084 0.000 1.271 24 P CA -0.417 62.736 63.100 0.089 0.000 0.795 24 P CB 0.954 32.690 31.700 0.059 0.000 1.101 25 S N -0.091 115.639 115.700 0.049 0.000 2.568 25 S HA 0.037 4.507 4.470 0.000 0.000 0.282 25 S C 0.672 175.288 174.600 0.027 0.000 1.338 25 S CA -0.053 58.167 58.200 0.032 0.000 1.045 25 S CB -0.334 62.877 63.200 0.018 0.000 0.873 25 S HN 0.448 nan 8.310 nan 0.000 0.516 26 K N -0.977 119.430 120.400 0.013 0.000 3.547 26 K HA -0.169 4.151 4.320 0.000 0.000 0.309 26 K C 0.229 176.828 176.600 -0.000 0.000 1.324 26 K CA 1.003 57.290 56.287 -0.001 0.000 0.988 26 K CB -1.624 30.876 32.500 0.000 0.000 1.261 26 K HN 0.573 nan 8.250 nan 0.000 0.444 27 S N 0.986 116.698 115.700 0.021 0.000 2.565 27 S HA 0.242 4.712 4.470 0.000 0.000 0.276 27 S C 0.072 174.653 174.600 -0.031 0.000 1.326 27 S CA -0.243 57.983 58.200 0.042 0.000 1.045 27 S CB 1.005 64.287 63.200 0.136 0.000 0.918 27 S HN 0.167 nan 8.310 nan 0.000 0.505 28 T N 6.521 121.048 114.554 -0.044 0.000 2.733 28 T HA 0.337 4.687 4.350 0.000 0.000 0.294 28 T C 1.264 175.834 174.700 -0.217 0.000 0.956 28 T CA -0.548 61.454 62.100 -0.163 0.000 0.987 28 T CB 0.696 69.400 68.868 -0.274 0.000 0.920 28 T HN 0.599 nan 8.240 nan 0.000 0.470 29 L N 3.048 124.052 121.223 -0.364 0.000 2.202 29 L HA 0.381 4.721 4.340 0.000 0.000 0.205 29 L C 0.528 177.170 176.870 -0.380 0.000 1.083 29 L CA 0.911 55.422 54.840 -0.547 0.000 0.790 29 L CB -0.094 41.495 42.059 -0.784 0.000 0.942 29 L HN 0.511 nan 8.230 nan 0.000 0.452 30 I N -1.188 119.190 120.570 -0.319 0.000 2.582 30 I HA 0.268 4.438 4.170 0.000 0.000 0.292 30 I C -1.001 175.007 176.117 -0.182 0.000 1.066 30 I CA -0.646 60.536 61.300 -0.197 0.000 1.053 30 I CB 2.270 40.133 38.000 -0.230 0.000 1.241 30 I HN -0.044 nan 8.210 nan 0.000 0.421 31 H N 3.934 122.959 119.070 -0.076 0.000 2.476 31 H HA 0.252 4.808 4.556 0.000 0.000 0.328 31 H C -0.293 174.723 175.328 -0.520 0.000 1.073 31 H CA -0.441 55.515 56.048 -0.154 0.000 1.229 31 H CB 1.275 31.052 29.762 0.025 0.000 1.432 31 H HN 0.479 nan 8.280 nan 0.000 0.477 32 Q N 2.205 121.268 119.800 -1.228 0.000 2.349 32 Q HA 0.143 4.483 4.340 0.000 0.000 0.287 32 Q C 0.773 176.417 176.000 -0.594 0.000 1.044 32 Q CA 1.063 56.227 55.803 -1.066 0.000 0.918 32 Q CB 0.260 27.882 28.738 -1.860 0.000 1.242 32 Q HN 1.029 nan 8.270 nan 0.000 0.405 33 G N 2.480 111.071 108.800 -0.348 0.000 2.268 33 G HA2 -0.201 3.759 3.960 0.000 0.000 0.240 33 G HA3 -0.201 3.759 3.960 0.000 0.000 0.240 33 G C -0.249 174.585 174.900 -0.110 0.000 1.010 33 G CA 0.194 45.179 45.100 -0.193 0.000 0.618 33 G HN 0.639 nan 8.290 nan 0.000 0.516 34 E N 1.005 121.146 120.200 -0.099 0.000 2.373 34 E HA 0.370 4.720 4.350 0.000 0.000 0.263 34 E C 0.585 177.166 176.600 -0.031 0.000 1.073 34 E CA -0.520 55.852 56.400 -0.047 0.000 0.894 34 E CB 0.961 30.649 29.700 -0.020 0.000 1.008 34 E HN 0.521 nan 8.360 nan 0.000 0.420 35 K N 0.626 121.015 120.400 -0.018 0.000 2.448 35 K HA 0.220 4.540 4.320 0.000 0.000 0.278 35 K C -0.768 175.829 176.600 -0.005 0.000 1.009 35 K CA -0.119 56.165 56.287 -0.006 0.000 0.995 35 K CB 0.435 32.932 32.500 -0.006 0.000 0.917 35 K HN 0.489 nan 8.250 nan 0.000 0.481 36 A N 4.502 127.332 122.820 0.018 0.000 2.260 36 A HA 0.272 4.592 4.320 0.000 0.000 0.314 36 A C -0.430 177.098 177.584 -0.094 0.000 1.257 36 A CA -0.535 51.501 52.037 -0.001 0.000 0.871 36 A CB 0.522 19.599 19.000 0.129 0.000 1.166 36 A HN 0.981 nan 8.150 nan 0.000 0.522 37 E N 0.926 120.893 120.200 -0.389 0.000 2.702 37 E HA 0.104 4.454 4.350 0.000 0.000 0.225 37 E C -0.330 175.685 176.600 -0.975 0.000 0.942 37 E CA 0.364 56.444 56.400 -0.533 0.000 1.210 37 E CB 1.113 30.692 29.700 -0.203 0.000 1.143 37 E HN 0.776 nan 8.360 nan 0.000 0.544 38 T N -1.205 112.692 114.554 -1.096 0.000 2.903 38 T HA 0.637 4.987 4.350 0.000 0.000 0.299 38 T C -1.019 173.308 174.700 -0.621 0.000 1.093 38 T CA -0.892 60.723 62.100 -0.808 0.000 1.002 38 T CB 2.222 70.790 68.868 -0.499 0.000 1.127 38 T HN -0.014 nan 8.240 nan 0.000 0.488 39 L N 1.670 122.695 121.223 -0.331 0.000 2.334 39 L HA 0.763 5.103 4.340 0.000 0.000 0.273 39 L C -1.693 175.071 176.870 -0.176 0.000 1.013 39 L CA -0.793 54.019 54.840 -0.048 0.000 0.816 39 L CB 1.147 43.193 42.059 -0.022 0.000 1.278 39 L HN 0.821 nan 8.230 nan 0.000 0.431 40 Y N 3.267 123.658 120.300 0.151 0.000 2.587 40 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 40 Y C -1.300 174.768 175.900 0.279 0.000 1.065 40 Y CA -0.381 57.811 58.100 0.154 0.000 1.126 40 Y CB 1.884 40.380 38.460 0.060 0.000 1.279 40 Y HN 0.535 nan 8.280 nan 0.000 0.489 41 Y N 1.874 122.314 120.300 0.234 0.000 2.362 41 Y HA 0.502 5.053 4.550 0.000 0.000 0.326 41 Y C -1.407 174.514 175.900 0.035 0.000 1.083 41 Y CA -1.164 56.971 58.100 0.058 0.000 1.073 41 Y CB 0.930 39.461 38.460 0.117 0.000 1.211 41 Y HN 0.530 nan 8.280 nan 0.000 0.433 42 I N 7.539 127.809 120.570 -0.500 0.000 2.421 42 I HA 0.064 4.234 4.170 0.000 0.000 0.291 42 I C 0.524 176.434 176.117 -0.345 0.000 1.089 42 I CA 0.002 61.116 61.300 -0.310 0.000 1.354 42 I CB 0.896 38.741 38.000 -0.258 0.000 1.413 42 I HN 0.627 nan 8.210 nan 0.000 0.513 43 V N 5.903 125.787 119.914 -0.051 0.000 2.725 43 V HA 0.038 4.158 4.120 0.000 0.000 0.247 43 V C 0.743 176.842 176.094 0.009 0.000 1.058 43 V CA 1.312 63.645 62.300 0.054 0.000 1.080 43 V CB -0.485 31.408 31.823 0.116 0.000 0.713 43 V HN 0.705 nan 8.190 nan 0.000 0.465 44 K N -1.841 118.556 120.400 -0.006 0.000 2.562 44 K HA 0.553 4.873 4.320 0.000 0.000 0.267 44 K C -0.223 176.374 176.600 -0.005 0.000 0.938 44 K CA 0.099 56.383 56.287 -0.004 0.000 0.840 44 K CB 2.388 34.897 32.500 0.014 0.000 1.390 44 K HN 0.266 nan 8.250 nan 0.000 0.428 45 G N 0.580 109.372 108.800 -0.014 0.000 2.549 45 G HA2 -0.072 3.888 3.960 0.000 0.000 0.404 45 G HA3 -0.072 3.888 3.960 0.000 0.000 0.404 45 G C -1.189 173.694 174.900 -0.028 0.000 1.292 45 G CA -0.686 44.406 45.100 -0.012 0.000 0.935 45 G HN 0.516 nan 8.290 nan 0.000 0.512 46 S N -1.400 114.287 115.700 -0.022 0.000 2.569 46 S HA 0.874 5.344 4.470 0.000 0.000 0.280 46 S C -0.060 174.546 174.600 0.011 0.000 1.111 46 S CA 0.012 58.203 58.200 -0.015 0.000 0.887 46 S CB 1.948 65.121 63.200 -0.045 0.000 1.095 46 S HN 2.082 nan 8.310 nan 0.000 0.476 47 V N -1.027 118.916 119.914 0.048 0.000 3.130 47 V HA 1.054 5.174 4.120 0.000 0.000 0.310 47 V C -0.724 175.458 176.094 0.145 0.000 1.158 47 V CA -1.193 61.135 62.300 0.047 0.000 1.029 47 V CB 1.413 33.210 31.823 -0.042 0.000 1.057 47 V HN 1.082 nan 8.190 nan 0.000 0.436 48 A N 1.750 124.614 122.820 0.074 0.000 2.318 48 A HA 0.837 5.157 4.320 0.000 0.000 0.324 48 A C -0.611 176.925 177.584 -0.079 0.000 1.170 48 A CA -0.688 51.330 52.037 -0.032 0.000 0.810 48 A CB 1.483 20.462 19.000 -0.034 0.000 1.198 48 A HN 1.347 nan 8.150 nan 0.000 0.484 49 V N 3.960 123.802 119.914 -0.121 0.000 2.350 49 V HA 0.512 4.632 4.120 0.000 0.000 0.276 49 V C -0.501 175.554 176.094 -0.064 0.000 1.028 49 V CA -0.196 62.064 62.300 -0.067 0.000 0.860 49 V CB 0.325 32.114 31.823 -0.056 0.000 0.990 49 V HN 0.824 nan 8.190 nan 0.000 0.453 50 L N 5.220 126.452 121.223 0.014 0.000 2.376 50 L HA 0.843 5.183 4.340 0.000 0.000 0.258 50 L C -0.576 176.403 176.870 0.181 0.000 1.013 50 L CA -0.957 53.907 54.840 0.040 0.000 0.822 50 L CB 1.868 43.917 42.059 -0.016 0.000 1.388 50 L HN 0.571 nan 8.230 nan 0.000 0.413 51 I N -1.459 119.203 120.570 0.154 0.000 2.740 51 I HA 0.797 4.967 4.170 0.000 0.000 0.303 51 I C -0.818 175.424 176.117 0.208 0.000 1.044 51 I CA -0.822 60.632 61.300 0.257 0.000 1.064 51 I CB 2.134 40.219 38.000 0.142 0.000 1.249 51 I HN 0.658 nan 8.210 nan 0.000 0.433 52 K N 1.961 122.544 120.400 0.305 0.000 2.395 52 K HA 0.398 4.718 4.320 0.000 0.000 0.247 52 K C -0.410 176.297 176.600 0.178 0.000 0.973 52 K CA -0.837 55.529 56.287 0.130 0.000 0.828 52 K CB 2.108 34.522 32.500 -0.143 0.000 1.272 52 K HN 0.631 nan 8.250 nan 0.000 0.439 53 H N 1.841 120.929 119.070 0.030 0.000 2.785 53 H HA 0.074 4.631 4.556 0.000 0.000 0.268 53 H C -0.532 174.803 175.328 0.012 0.000 1.153 53 H CA 0.241 56.309 56.048 0.032 0.000 1.111 53 H CB 0.693 30.464 29.762 0.015 0.000 1.633 53 H HN 0.726 nan 8.280 nan 0.000 0.576 54 E N 1.039 121.275 120.200 0.061 0.000 2.405 54 E HA -0.249 4.101 4.350 0.000 0.000 0.240 54 E C 0.187 176.819 176.600 0.053 0.000 1.269 54 E CA 0.978 57.386 56.400 0.014 0.000 0.716 54 E CB -0.930 28.769 29.700 -0.003 0.000 1.228 54 E HN 0.558 nan 8.360 nan 0.000 0.393 55 E N -0.537 119.726 120.200 0.105 0.000 2.869 55 E HA 0.330 4.680 4.350 0.000 0.000 0.207 55 E C 0.870 177.487 176.600 0.030 0.000 0.986 55 E CA 0.495 56.949 56.400 0.090 0.000 1.131 55 E CB 0.169 29.969 29.700 0.168 0.000 1.098 55 E HN 0.313 nan 8.360 nan 0.000 0.459 56 G N 1.229 110.033 108.800 0.006 0.000 2.143 56 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 56 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 56 G C -0.031 174.855 174.900 -0.023 0.000 0.991 56 G CA 0.483 45.572 45.100 -0.018 0.000 0.689 56 G HN 0.219 nan 8.290 nan 0.000 0.522 57 K N 0.568 120.961 120.400 -0.011 0.000 2.579 57 K HA 0.558 4.878 4.320 0.000 0.000 0.250 57 K C -0.169 176.427 176.600 -0.007 0.000 0.952 57 K CA -0.472 55.804 56.287 -0.018 0.000 0.857 57 K CB 1.908 34.386 32.500 -0.038 0.000 1.123 57 K HN 0.359 nan 8.250 nan 0.000 0.433 58 E N 1.994 122.176 120.200 -0.030 0.000 2.249 58 E HA 0.561 4.911 4.350 0.000 0.000 0.263 58 E C -1.093 175.492 176.600 -0.026 0.000 0.950 58 E CA -1.227 55.152 56.400 -0.035 0.000 0.827 58 E CB 1.961 31.617 29.700 -0.074 0.000 1.220 58 E HN 0.297 nan 8.360 nan 0.000 0.411 59 M N 2.125 121.714 119.600 -0.018 0.000 2.213 59 M HA 0.380 4.861 4.480 0.000 0.000 0.286 59 M C -2.004 174.265 176.300 -0.052 0.000 1.008 59 M CA -0.132 55.151 55.300 -0.029 0.000 0.937 59 M CB 1.214 33.809 32.600 -0.009 0.000 1.600 59 M HN 0.428 nan 8.290 nan 0.000 0.450 60 I N 6.537 127.049 120.570 -0.097 0.000 2.322 60 I HA 0.111 4.281 4.170 0.000 0.000 0.292 60 I C 0.651 176.676 176.117 -0.154 0.000 1.060 60 I CA -0.152 61.044 61.300 -0.173 0.000 1.309 60 I CB 0.868 38.679 38.000 -0.314 0.000 1.415 60 I HN 0.878 nan 8.210 nan 0.000 0.492 61 L N 4.328 125.480 121.223 -0.118 0.000 2.156 61 L HA -0.007 4.333 4.340 0.000 0.000 0.208 61 L C 0.941 177.747 176.870 -0.106 0.000 1.095 61 L CA 0.952 55.742 54.840 -0.084 0.000 0.770 61 L CB -0.094 41.937 42.059 -0.048 0.000 0.914 61 L HN 0.695 nan 8.230 nan 0.000 0.439 62 S N -2.948 112.648 115.700 -0.172 0.000 2.622 62 S HA 0.358 4.828 4.470 0.000 0.000 0.275 62 S C -1.796 172.663 174.600 -0.235 0.000 1.112 62 S CA -0.741 57.364 58.200 -0.158 0.000 0.837 62 S CB 0.560 63.730 63.200 -0.050 0.000 1.082 62 S HN -0.052 nan 8.310 nan 0.000 0.456 63 Y N 1.626 121.919 120.300 -0.011 0.000 2.361 63 Y HA 0.722 5.272 4.550 0.000 0.000 0.332 63 Y C 0.123 176.009 175.900 -0.022 0.000 1.101 63 Y CA -0.631 57.458 58.100 -0.019 0.000 1.137 63 Y CB 1.394 39.843 38.460 -0.018 0.000 1.207 63 Y HN 0.579 nan 8.280 nan 0.000 0.463 64 L N 3.108 124.417 121.223 0.143 0.000 2.370 64 L HA 0.555 4.895 4.340 0.000 0.000 0.266 64 L C -0.921 175.961 176.870 0.020 0.000 1.002 64 L CA -0.758 54.113 54.840 0.052 0.000 0.818 64 L CB 2.274 44.340 42.059 0.011 0.000 1.325 64 L HN 0.715 nan 8.230 nan 0.000 0.418 65 N N -0.539 118.148 118.700 -0.022 0.000 3.167 65 N HA 0.263 5.003 4.740 0.000 0.000 0.323 65 N C -1.308 174.135 175.510 -0.111 0.000 1.478 65 N CA -0.948 52.071 53.050 -0.051 0.000 0.753 65 N CB 0.496 38.963 38.487 -0.034 0.000 1.721 65 N HN 0.493 nan 8.380 nan 0.000 0.618 66 Q N 0.178 119.917 119.800 -0.101 0.000 2.269 66 Q HA 0.203 4.543 4.340 0.000 0.000 0.300 66 Q C 0.534 176.431 176.000 -0.172 0.000 1.070 66 Q CA 1.352 57.073 55.803 -0.136 0.000 0.957 66 Q CB -0.309 28.393 28.738 -0.061 0.000 1.131 66 Q HN 0.830 nan 8.270 nan 0.000 0.377 67 G N 3.345 111.930 108.800 -0.358 0.000 2.175 67 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 67 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 67 G C -0.542 174.114 174.900 -0.406 0.000 0.982 67 G CA 0.054 44.976 45.100 -0.297 0.000 0.641 67 G HN 0.692 nan 8.290 nan 0.000 0.527 68 D N 0.053 120.184 120.400 -0.448 0.000 2.175 68 D HA 0.626 5.267 4.640 0.000 0.000 0.248 68 D C 0.291 176.391 176.300 -0.333 0.000 1.047 68 D CA -0.272 53.579 54.000 -0.248 0.000 0.883 68 D CB 0.798 41.538 40.800 -0.100 0.000 1.180 68 D HN 0.029 nan 8.370 nan 0.000 0.438 69 F N 1.119 121.068 119.950 -0.003 0.000 2.380 69 F HA 0.452 4.979 4.527 0.000 0.000 0.325 69 F C 0.754 176.584 175.800 0.051 0.000 1.136 69 F CA -0.276 57.775 58.000 0.086 0.000 1.171 69 F CB 0.710 39.763 39.000 0.088 0.000 1.230 69 F HN 0.064 nan 8.300 nan 0.000 0.554 70 I N -0.166 120.593 120.570 0.314 0.000 2.894 70 I HA 0.506 4.676 4.170 0.000 0.000 0.302 70 I C 0.399 176.685 176.117 0.283 0.000 1.188 70 I CA -1.184 60.234 61.300 0.197 0.000 1.014 70 I CB 1.953 39.990 38.000 0.062 0.000 1.242 70 I HN 0.657 nan 8.210 nan 0.000 0.430 71 G N 2.797 111.717 108.800 0.201 0.000 2.198 71 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 71 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 71 G C 0.773 175.826 174.900 0.254 0.000 1.025 71 G CA 0.658 45.910 45.100 0.253 0.000 0.769 71 G HN 0.926 nan 8.290 nan 0.000 0.507 72 E N -0.498 119.792 120.200 0.150 0.000 2.299 72 E HA 0.050 4.400 4.350 0.000 0.000 0.193 72 E C 2.215 178.818 176.600 0.005 0.000 0.998 72 E CA 0.470 56.887 56.400 0.028 0.000 0.851 72 E CB -0.306 29.382 29.700 -0.021 0.000 0.795 72 E HN 0.399 nan 8.360 nan 0.000 0.492 73 L N 1.414 122.686 121.223 0.082 0.000 2.265 73 L HA 0.024 4.364 4.340 0.000 0.000 0.215 73 L C 2.190 179.101 176.870 0.069 0.000 1.117 73 L CA 1.844 56.740 54.840 0.093 0.000 0.782 73 L CB -0.850 41.253 42.059 0.074 0.000 0.914 73 L HN 0.338 nan 8.230 nan 0.000 0.441 74 G N -2.095 106.741 108.800 0.061 0.000 3.337 74 G HA2 0.071 4.031 3.960 0.000 0.000 0.246 74 G HA3 0.071 4.031 3.960 0.000 0.000 0.246 74 G C 1.313 176.013 174.900 -0.334 0.000 1.131 74 G CA -0.124 45.012 45.100 0.060 0.000 0.773 74 G HN 0.287 nan 8.290 nan 0.000 0.544 75 L N -1.002 119.679 121.223 -0.903 0.000 2.313 75 L HA 0.377 4.717 4.340 0.000 0.000 0.214 75 L C 1.466 177.689 176.870 -1.079 0.000 1.119 75 L CA 1.370 55.222 54.840 -1.646 0.000 0.809 75 L CB -0.262 40.818 42.059 -1.631 0.000 0.933 75 L HN 0.163 nan 8.230 nan 0.000 0.449 76 F N -0.482 119.307 119.950 -0.269 0.000 2.727 76 F HA 0.349 4.876 4.527 0.000 0.000 0.302 76 F C 0.638 176.385 175.800 -0.087 0.000 1.097 76 F CA -0.279 57.635 58.000 -0.143 0.000 1.330 76 F CB 0.142 39.078 39.000 -0.106 0.000 1.084 76 F HN 0.006 nan 8.300 nan 0.000 0.578 77 E N 0.502 120.718 120.200 0.025 0.000 2.311 77 E HA 0.167 4.517 4.350 0.000 0.000 0.281 77 E C -0.735 175.885 176.600 0.033 0.000 0.905 77 E CA -0.417 56.007 56.400 0.039 0.000 0.778 77 E CB 2.144 31.877 29.700 0.055 0.000 1.240 77 E HN 0.174 nan 8.360 nan 0.000 0.410 78 E N -0.038 120.186 120.200 0.041 0.000 2.391 78 E HA 0.263 4.614 4.350 0.000 0.000 0.255 78 E C 0.676 177.307 176.600 0.053 0.000 1.187 78 E CA 0.650 57.087 56.400 0.061 0.000 0.941 78 E CB 0.585 30.317 29.700 0.053 0.000 1.010 78 E HN 0.794 nan 8.360 nan 0.000 0.458 79 G N 1.301 110.133 108.800 0.055 0.000 2.176 79 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 79 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 79 G C -0.013 174.908 174.900 0.036 0.000 1.024 79 G CA 0.287 45.410 45.100 0.038 0.000 0.755 79 G HN 0.395 nan 8.290 nan 0.000 0.507 80 Q N -0.483 119.350 119.800 0.054 0.000 2.241 80 Q HA 0.610 4.951 4.340 0.000 0.000 0.262 80 Q C 0.058 176.081 176.000 0.038 0.000 1.014 80 Q CA -0.644 55.186 55.803 0.046 0.000 0.885 80 Q CB 1.424 30.198 28.738 0.060 0.000 1.311 80 Q HN 0.582 nan 8.270 nan 0.000 0.461 81 E N 0.871 121.079 120.200 0.013 0.000 2.235 81 E HA 0.374 4.725 4.350 0.000 0.000 0.265 81 E C -0.822 175.764 176.600 -0.023 0.000 0.940 81 E CA -1.103 55.289 56.400 -0.013 0.000 0.819 81 E CB 1.207 30.881 29.700 -0.043 0.000 1.206 81 E HN 0.166 nan 8.360 nan 0.000 0.409 82 R N 1.172 121.642 120.500 -0.051 0.000 2.484 82 R HA -0.006 4.335 4.340 0.000 0.000 0.293 82 R C 0.927 177.151 176.300 -0.126 0.000 1.023 82 R CA 0.142 56.199 56.100 -0.073 0.000 1.037 82 R CB 0.033 30.264 30.300 -0.115 0.000 0.951 82 R HN 0.679 nan 8.270 nan 0.000 0.418 83 S N 0.803 116.453 115.700 -0.084 0.000 2.561 83 S HA 0.187 4.657 4.470 0.000 0.000 0.225 83 S C 0.735 175.257 174.600 -0.129 0.000 0.977 83 S CA 0.320 58.466 58.200 -0.089 0.000 0.926 83 S CB 0.220 63.397 63.200 -0.038 0.000 0.769 83 S HN 0.740 nan 8.310 nan 0.000 0.533 84 A N -0.380 122.335 122.820 -0.175 0.000 2.511 84 A HA 0.538 4.858 4.320 0.000 0.000 0.293 84 A C -1.722 175.739 177.584 -0.206 0.000 1.098 84 A CA -0.953 50.984 52.037 -0.165 0.000 0.643 84 A CB 0.029 19.013 19.000 -0.028 0.000 1.302 84 A HN 0.349 nan 8.150 nan 0.000 0.446 85 W N 0.737 121.989 121.300 -0.081 0.000 2.438 85 W HA 0.561 5.222 4.660 0.001 0.000 0.324 85 W C -0.927 175.499 176.519 -0.154 0.000 1.119 85 W CA -0.288 56.977 57.345 -0.132 0.000 1.221 85 W CB 1.835 31.216 29.460 -0.131 0.000 1.253 85 W HN 0.467 nan 8.180 nan 0.000 0.555 86 V N 4.805 124.729 119.914 0.016 0.000 2.444 86 V HA 0.421 4.541 4.120 0.000 0.000 0.294 86 V C -0.096 175.927 176.094 -0.118 0.000 1.022 86 V CA -0.917 61.335 62.300 -0.080 0.000 0.850 86 V CB 1.647 33.365 31.823 -0.174 0.000 0.992 86 V HN 0.427 nan 8.190 nan 0.000 0.426 87 R N 2.874 123.323 120.500 -0.086 0.000 2.494 87 R HA 0.745 5.085 4.340 0.000 0.000 0.305 87 R C -0.079 176.181 176.300 -0.066 0.000 0.959 87 R CA -0.575 55.471 56.100 -0.089 0.000 0.864 87 R CB 2.081 32.341 30.300 -0.067 0.000 1.159 87 R HN 0.820 nan 8.270 nan 0.000 0.446 88 A N 2.842 125.618 122.820 -0.075 0.000 2.491 88 A HA 0.036 4.356 4.320 0.000 0.000 0.261 88 A C 1.006 178.592 177.584 0.003 0.000 1.101 88 A CA 0.095 52.109 52.037 -0.037 0.000 0.772 88 A CB 0.312 19.305 19.000 -0.011 0.000 1.043 88 A HN 0.899 nan 8.150 nan 0.000 0.501 89 K N 1.317 121.730 120.400 0.023 0.000 2.021 89 K HA -0.045 4.275 4.320 0.000 0.000 0.205 89 K C 0.992 177.596 176.600 0.006 0.000 1.047 89 K CA 1.754 58.060 56.287 0.032 0.000 0.943 89 K CB -0.008 32.514 32.500 0.037 0.000 0.725 89 K HN 0.895 nan 8.250 nan 0.000 0.439 90 T N -2.766 111.788 114.554 0.001 0.000 2.883 90 T HA 0.638 4.988 4.350 0.000 0.000 0.284 90 T C -0.404 174.308 174.700 0.020 0.000 1.041 90 T CA -0.809 61.292 62.100 0.001 0.000 1.007 90 T CB 1.499 70.359 68.868 -0.014 0.000 1.220 90 T HN 0.150 nan 8.240 nan 0.000 0.552 91 A N -0.121 122.714 122.820 0.025 0.000 2.531 91 A HA 0.509 4.829 4.320 0.000 0.000 0.236 91 A C 0.344 177.959 177.584 0.053 0.000 1.062 91 A CA -0.442 51.622 52.037 0.045 0.000 0.760 91 A CB -1.127 17.892 19.000 0.033 0.000 0.995 91 A HN 1.004 nan 8.150 nan 0.000 0.501 92 C N 0.813 120.170 119.300 0.095 0.000 2.994 92 C HA 0.668 5.128 4.460 0.000 0.000 0.304 92 C C -0.248 174.827 174.990 0.142 0.000 1.273 92 C CA -0.711 58.370 59.018 0.104 0.000 1.537 92 C CB 1.671 29.476 27.740 0.108 0.000 2.001 92 C HN 0.891 nan 8.230 nan 0.000 0.471 93 E N 0.991 121.259 120.200 0.113 0.000 2.182 93 E HA 0.544 4.894 4.350 0.000 0.000 0.258 93 E C -1.454 175.229 176.600 0.139 0.000 0.879 93 E CA -0.233 56.233 56.400 0.109 0.000 0.754 93 E CB 1.855 31.588 29.700 0.054 0.000 1.162 93 E HN 0.417 nan 8.360 nan 0.000 0.419 94 V N 2.090 122.145 119.914 0.237 0.000 2.448 94 V HA 0.560 4.680 4.120 0.000 0.000 0.295 94 V C 0.110 176.332 176.094 0.213 0.000 1.025 94 V CA -0.852 61.600 62.300 0.253 0.000 0.859 94 V CB 1.526 33.561 31.823 0.353 0.000 0.988 94 V HN 0.756 nan 8.190 nan 0.000 0.431 95 A N 3.887 126.798 122.820 0.152 0.000 2.316 95 A HA 0.757 5.077 4.320 0.000 0.000 0.284 95 A C -0.147 177.420 177.584 -0.029 0.000 1.115 95 A CA -0.297 51.743 52.037 0.004 0.000 0.812 95 A CB 0.776 19.763 19.000 -0.021 0.000 1.064 95 A HN 0.905 nan 8.150 nan 0.000 0.489 96 E N 0.809 120.818 120.200 -0.318 0.000 2.314 96 E HA 0.693 5.043 4.350 0.000 0.000 0.272 96 E C -1.895 174.396 176.600 -0.515 0.000 0.884 96 E CA -0.509 55.581 56.400 -0.517 0.000 0.753 96 E CB 1.724 31.037 29.700 -0.646 0.000 1.213 96 E HN 0.665 nan 8.360 nan 0.000 0.432 97 I N 2.643 123.046 120.570 -0.280 0.000 2.722 97 I HA 0.257 4.427 4.170 0.000 0.000 0.292 97 I C -0.671 175.420 176.117 -0.042 0.000 1.267 97 I CA -0.485 60.787 61.300 -0.048 0.000 1.036 97 I CB 1.990 40.004 38.000 0.025 0.000 1.281 97 I HN 0.735 nan 8.210 nan 0.000 0.423 98 S N 5.311 121.021 115.700 0.017 0.000 2.579 98 S HA 0.160 4.630 4.470 0.000 0.000 0.275 98 S C 0.944 175.600 174.600 0.093 0.000 1.345 98 S CA -0.064 58.111 58.200 -0.041 0.000 1.031 98 S CB 0.513 63.710 63.200 -0.005 0.000 0.892 98 S HN 0.686 nan 8.310 nan 0.000 0.529 99 Y N 1.075 121.379 120.300 0.006 0.000 2.207 99 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 99 Y C 2.636 178.575 175.900 0.065 0.000 1.156 99 Y CA 1.105 59.218 58.100 0.022 0.000 1.182 99 Y CB -0.211 38.225 38.460 -0.041 0.000 0.979 99 Y HN 0.684 nan 8.280 nan 0.000 0.521 100 K N 0.612 121.130 120.400 0.196 0.000 2.009 100 K HA -0.249 4.071 4.320 0.000 0.000 0.210 100 K C 2.092 178.749 176.600 0.095 0.000 1.049 100 K CA 1.639 57.994 56.287 0.114 0.000 0.929 100 K CB -0.221 32.322 32.500 0.072 0.000 0.714 100 K HN 0.167 nan 8.250 nan 0.000 0.440 101 K N 0.148 120.609 120.400 0.102 0.000 2.097 101 K HA -0.140 4.180 4.320 0.000 0.000 0.206 101 K C 1.980 178.624 176.600 0.072 0.000 1.049 101 K CA 1.079 57.407 56.287 0.069 0.000 0.933 101 K CB -0.127 32.418 32.500 0.075 0.000 0.717 101 K HN 0.055 nan 8.250 nan 0.000 0.442 102 F N 1.351 121.314 119.950 0.021 0.000 2.186 102 F HA -0.126 4.401 4.527 0.000 0.000 0.299 102 F C 2.000 177.784 175.800 -0.027 0.000 1.090 102 F CA 1.249 59.260 58.000 0.018 0.000 1.307 102 F CB 0.163 39.207 39.000 0.074 0.000 1.019 102 F HN -0.068 nan 8.300 nan 0.000 0.489 103 R N -0.213 120.291 120.500 0.006 0.000 2.189 103 R HA -0.128 4.212 4.340 0.000 0.000 0.223 103 R C 2.044 178.277 176.300 -0.110 0.000 1.092 103 R CA 1.206 57.255 56.100 -0.086 0.000 0.989 103 R CB -0.341 29.954 30.300 -0.008 0.000 0.876 103 R HN 0.465 nan 8.270 nan 0.000 0.457 104 Q N 0.168 119.918 119.800 -0.083 0.000 2.245 104 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 104 Q C 1.916 177.858 176.000 -0.095 0.000 0.955 104 Q CA 0.754 56.518 55.803 -0.064 0.000 0.870 104 Q CB 0.251 28.970 28.738 -0.032 0.000 0.945 104 Q HN 0.346 nan 8.270 nan 0.000 0.461 105 L N -0.187 120.908 121.223 -0.215 0.000 2.209 105 L HA -0.060 4.280 4.340 0.000 0.000 0.207 105 L C 2.064 178.877 176.870 -0.094 0.000 1.094 105 L CA 0.521 55.236 54.840 -0.208 0.000 0.790 105 L CB -0.172 41.556 42.059 -0.550 0.000 0.932 105 L HN 0.226 nan 8.230 nan 0.000 0.447 106 I N 0.383 120.775 120.570 -0.297 0.000 2.286 106 I HA -0.311 3.859 4.170 0.000 0.000 0.248 106 I C 2.760 178.831 176.117 -0.076 0.000 1.115 106 I CA 1.345 62.508 61.300 -0.228 0.000 1.392 106 I CB -0.230 37.598 38.000 -0.287 0.000 1.065 106 I HN 0.442 nan 8.210 nan 0.000 0.418 107 Q N 0.508 120.277 119.800 -0.053 0.000 2.050 107 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 107 Q C 2.181 178.183 176.000 0.003 0.000 0.980 107 Q CA 1.626 57.417 55.803 -0.019 0.000 0.840 107 Q CB -0.883 27.849 28.738 -0.012 0.000 0.898 107 Q HN 0.289 nan 8.270 nan 0.000 0.424 108 V N 1.100 121.040 119.914 0.043 0.000 2.332 108 V HA -0.175 3.945 4.120 0.000 0.000 0.248 108 V C 0.690 176.767 176.094 -0.028 0.000 1.055 108 V CA 1.686 64.012 62.300 0.042 0.000 1.038 108 V CB -0.732 31.193 31.823 0.169 0.000 0.651 108 V HN 0.558 nan 8.190 nan 0.000 0.450 109 N N -0.781 117.932 118.700 0.022 0.000 2.812 109 N HA 0.189 4.929 4.740 0.000 0.000 0.262 109 N C -2.077 173.445 175.510 0.020 0.000 1.241 109 N CA -1.297 51.737 53.050 -0.027 0.000 0.854 109 N CB 1.646 40.043 38.487 -0.149 0.000 1.506 109 N HN -0.088 nan 8.380 nan 0.000 0.576 110 P HA -0.086 nan 4.420 nan 0.000 0.223 110 P C 0.245 177.547 177.300 0.003 0.000 1.144 110 P CA 0.813 63.904 63.100 -0.015 0.000 0.783 110 P CB 0.516 32.208 31.700 -0.013 0.000 0.771 111 D N 0.077 120.489 120.400 0.020 0.000 2.182 111 D HA -0.158 4.482 4.640 0.000 0.000 0.201 111 D C 1.845 178.183 176.300 0.063 0.000 0.986 111 D CA 0.834 54.858 54.000 0.040 0.000 0.847 111 D CB -0.524 40.301 40.800 0.042 0.000 0.942 111 D HN 0.191 nan 8.370 nan 0.000 0.467 112 I N 0.694 121.307 120.570 0.072 0.000 2.493 112 I HA -0.193 3.978 4.170 0.000 0.000 0.254 112 I C 1.930 178.060 176.117 0.022 0.000 1.160 112 I CA 0.670 62.006 61.300 0.061 0.000 1.445 112 I CB -0.048 37.958 38.000 0.011 0.000 1.086 112 I HN -0.076 nan 8.210 nan 0.000 0.433 113 L N -0.724 120.494 121.223 -0.009 0.000 2.179 113 L HA -0.021 4.319 4.340 0.000 0.000 0.208 113 L C 2.222 179.108 176.870 0.026 0.000 1.096 113 L CA 1.497 56.352 54.840 0.025 0.000 0.779 113 L CB -0.591 41.482 42.059 0.023 0.000 0.922 113 L HN 0.237 nan 8.230 nan 0.000 0.443 114 M N -0.624 118.993 119.600 0.029 0.000 2.086 114 M HA -0.135 4.345 4.480 0.000 0.000 0.261 114 M C 2.256 178.586 176.300 0.050 0.000 1.067 114 M CA 1.595 56.915 55.300 0.033 0.000 1.116 114 M CB -0.366 32.255 32.600 0.034 0.000 1.348 114 M HN 0.109 nan 8.290 nan 0.000 0.407 115 R N -0.202 120.347 120.500 0.082 0.000 2.091 115 R HA -0.138 4.202 4.340 0.000 0.000 0.238 115 R C 2.239 178.627 176.300 0.147 0.000 1.136 115 R CA 1.541 57.733 56.100 0.152 0.000 0.959 115 R CB -1.728 28.721 30.300 0.248 0.000 0.856 115 R HN 0.432 nan 8.270 nan 0.000 0.437 116 L N 0.933 122.133 121.223 -0.039 0.000 2.017 116 L HA -0.093 4.247 4.340 0.000 0.000 0.208 116 L C 2.093 178.941 176.870 -0.037 0.000 1.073 116 L CA 1.798 56.488 54.840 -0.250 0.000 0.745 116 L CB -0.504 41.219 42.059 -0.560 0.000 0.894 116 L HN -0.004 nan 8.230 nan 0.000 0.432 117 S N -0.120 115.577 115.700 -0.005 0.000 2.399 117 S HA -0.112 4.358 4.470 0.000 0.000 0.231 117 S C 2.063 176.673 174.600 0.018 0.000 1.022 117 S CA 0.999 59.203 58.200 0.005 0.000 0.983 117 S CB -0.563 62.633 63.200 -0.007 0.000 0.803 117 S HN 0.679 nan 8.310 nan 0.000 0.480 118 A N 1.288 124.133 122.820 0.042 0.000 1.969 118 A HA -0.124 4.196 4.320 0.000 0.000 0.218 118 A C 2.082 179.704 177.584 0.062 0.000 1.169 118 A CA 1.065 53.133 52.037 0.050 0.000 0.635 118 A CB -0.410 18.630 19.000 0.066 0.000 0.810 118 A HN 0.544 nan 8.150 nan 0.000 0.445 119 Q N -1.070 118.784 119.800 0.090 0.000 2.187 119 Q HA 0.014 4.354 4.340 0.000 0.000 0.199 119 Q C 2.109 178.151 176.000 0.070 0.000 0.957 119 Q CA 1.170 57.035 55.803 0.103 0.000 0.857 119 Q CB -0.210 28.635 28.738 0.179 0.000 0.929 119 Q HN 0.688 nan 8.270 nan 0.000 0.453 120 M N 0.132 119.762 119.600 0.051 0.000 2.132 120 M HA -0.114 4.367 4.480 0.000 0.000 0.263 120 M C 2.353 178.661 176.300 0.014 0.000 1.065 120 M CA 1.313 56.630 55.300 0.030 0.000 1.122 120 M CB -0.296 32.312 32.600 0.013 0.000 1.365 120 M HN 0.222 nan 8.290 nan 0.000 0.411 121 A N 0.475 123.301 122.820 0.009 0.000 1.902 121 A HA -0.203 4.117 4.320 0.000 0.000 0.217 121 A C 2.093 179.685 177.584 0.013 0.000 1.181 121 A CA 1.910 53.949 52.037 0.003 0.000 0.623 121 A CB -0.583 18.419 19.000 0.002 0.000 0.818 121 A HN 0.373 nan 8.150 nan 0.000 0.443 122 R N 0.129 120.644 120.500 0.025 0.000 2.081 122 R HA -0.077 4.263 4.340 0.000 0.000 0.235 122 R C 2.045 178.359 176.300 0.024 0.000 1.131 122 R CA 1.977 58.094 56.100 0.028 0.000 0.960 122 R CB -0.722 29.602 30.300 0.039 0.000 0.856 122 R HN 0.461 nan 8.270 nan 0.000 0.436 123 R N -0.292 120.224 120.500 0.027 0.000 2.096 123 R HA -0.057 4.283 4.340 0.000 0.000 0.235 123 R C 2.128 178.435 176.300 0.011 0.000 1.127 123 R CA 1.369 57.483 56.100 0.022 0.000 0.968 123 R CB -0.617 29.701 30.300 0.029 0.000 0.861 123 R HN 0.198 nan 8.270 nan 0.000 0.440 124 L N 1.060 122.287 121.223 0.007 0.000 2.046 124 L HA -0.183 4.157 4.340 0.000 0.000 0.208 124 L C 1.832 178.701 176.870 -0.001 0.000 1.077 124 L CA 1.796 56.635 54.840 -0.002 0.000 0.747 124 L CB -0.431 41.623 42.059 -0.009 0.000 0.896 124 L HN 0.194 nan 8.230 nan 0.000 0.432 125 Q N -1.456 118.346 119.800 0.004 0.000 2.096 125 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 125 Q C 2.155 178.160 176.000 0.007 0.000 0.982 125 Q CA 1.908 57.714 55.803 0.006 0.000 0.850 125 Q CB -0.331 28.414 28.738 0.011 0.000 0.901 125 Q HN 0.426 nan 8.270 nan 0.000 0.422 126 V N 0.379 120.299 119.914 0.010 0.000 2.427 126 V HA -0.209 3.911 4.120 0.000 0.000 0.248 126 V C 2.064 178.159 176.094 0.002 0.000 1.051 126 V CA 2.046 64.352 62.300 0.010 0.000 1.048 126 V CB -0.574 31.258 31.823 0.015 0.000 0.666 126 V HN 0.425 nan 8.190 nan 0.000 0.456 127 T N -0.693 113.859 114.554 -0.003 0.000 2.904 127 T HA -0.112 4.238 4.350 0.000 0.000 0.267 127 T C 2.126 176.815 174.700 -0.017 0.000 1.059 127 T CA 1.502 63.595 62.100 -0.012 0.000 1.137 127 T CB -0.133 68.728 68.868 -0.012 0.000 0.879 127 T HN 0.450 nan 8.240 nan 0.000 0.467 128 S N 1.071 116.763 115.700 -0.013 0.000 2.383 128 S HA -0.109 4.361 4.470 0.000 0.000 0.227 128 S C 2.055 176.645 174.600 -0.016 0.000 1.026 128 S CA 0.990 59.180 58.200 -0.017 0.000 0.981 128 S CB -0.204 62.991 63.200 -0.009 0.000 0.818 128 S HN 0.638 nan 8.310 nan 0.000 0.472 129 E N 1.360 121.558 120.200 -0.004 0.000 2.106 129 E HA -0.185 4.165 4.350 0.000 0.000 0.192 129 E C 2.063 178.659 176.600 -0.007 0.000 0.984 129 E CA 1.032 57.435 56.400 0.006 0.000 0.806 129 E CB -0.077 29.632 29.700 0.015 0.000 0.750 129 E HN 0.383 nan 8.360 nan 0.000 0.458 130 K N 0.202 120.593 120.400 -0.015 0.000 2.057 130 K HA -0.132 4.188 4.320 0.000 0.000 0.207 130 K C 2.058 178.626 176.600 -0.053 0.000 1.049 130 K CA 1.363 57.635 56.287 -0.025 0.000 0.931 130 K CB 0.038 32.523 32.500 -0.025 0.000 0.714 130 K HN 0.043 nan 8.250 nan 0.000 0.440 131 V N 0.705 120.580 119.914 -0.066 0.000 2.287 131 V HA -0.222 3.899 4.120 0.000 0.000 0.248 131 V C 2.402 178.379 176.094 -0.194 0.000 1.053 131 V CA 2.185 64.420 62.300 -0.108 0.000 1.027 131 V CB -1.033 30.734 31.823 -0.093 0.000 0.646 131 V HN 0.612 nan 8.190 nan 0.000 0.447 132 G N -0.140 108.559 108.800 -0.170 0.000 2.440 132 G HA2 -0.298 3.663 3.960 0.000 0.000 0.218 132 G HA3 -0.298 3.663 3.960 0.000 0.000 0.218 132 G C 1.388 176.111 174.900 -0.295 0.000 1.154 132 G CA 1.276 46.209 45.100 -0.279 0.000 0.767 132 G HN 0.638 nan 8.290 nan 0.000 0.552 133 N N 0.053 118.709 118.700 -0.073 0.000 2.106 133 N HA 0.000 4.740 4.740 0.000 0.000 0.188 133 N C 2.216 177.702 175.510 -0.040 0.000 1.029 133 N CA 0.691 53.748 53.050 0.012 0.000 0.848 133 N CB -0.198 38.305 38.487 0.026 0.000 1.007 133 N HN 0.216 nan 8.380 nan 0.000 0.423 134 L N 0.756 121.926 121.223 -0.088 0.000 2.079 134 L HA -0.163 4.177 4.340 0.000 0.000 0.210 134 L C 2.504 179.306 176.870 -0.113 0.000 1.081 134 L CA 0.945 55.737 54.840 -0.080 0.000 0.752 134 L CB -0.474 41.539 42.059 -0.078 0.000 0.896 134 L HN 0.250 nan 8.230 nan 0.000 0.433 135 A N -0.383 122.287 122.820 -0.249 0.000 1.929 135 A HA -0.102 4.218 4.320 0.000 0.000 0.216 135 A C 1.335 178.826 177.584 -0.154 0.000 1.176 135 A CA 1.050 52.911 52.037 -0.294 0.000 0.628 135 A CB -0.463 18.211 19.000 -0.542 0.000 0.816 135 A HN 0.349 nan 8.150 nan 0.000 0.444 136 F N -0.172 119.776 119.950 -0.003 0.000 2.873 136 F HA 0.580 5.107 4.527 0.000 0.000 0.289 136 F C -0.211 175.586 175.800 -0.004 0.000 1.206 136 F CA -0.523 57.475 58.000 -0.003 0.000 1.401 136 F CB -0.515 38.484 39.000 -0.002 0.000 0.996 136 F HN -0.068 nan 8.300 nan 0.000 0.511 137 L N -0.121 121.177 121.223 0.125 0.000 2.641 137 L HA 0.218 4.558 4.340 0.000 0.000 0.261 137 L C -0.591 176.301 176.870 0.036 0.000 0.926 137 L CA -0.871 54.014 54.840 0.075 0.000 0.917 137 L CB 2.321 44.417 42.059 0.062 0.000 1.361 137 L HN -0.130 nan 8.230 nan 0.000 0.417 138 D N 0.906 121.323 120.400 0.030 0.000 2.369 138 D HA 0.152 4.792 4.640 0.000 0.000 0.241 138 D C 0.992 177.294 176.300 0.004 0.000 1.271 138 D CA -0.219 53.789 54.000 0.013 0.000 0.942 138 D CB 1.379 42.186 40.800 0.012 0.000 1.129 138 D HN 0.207 nan 8.370 nan 0.000 0.476 139 V N 0.562 120.472 119.914 -0.005 0.000 2.332 139 V HA -0.248 3.872 4.120 0.000 0.000 0.248 139 V C 2.365 178.454 176.094 -0.008 0.000 1.055 139 V CA 2.337 64.630 62.300 -0.012 0.000 1.038 139 V CB -1.034 30.778 31.823 -0.018 0.000 0.651 139 V HN 0.671 nan 8.190 nan 0.000 0.450 140 T N 0.614 115.165 114.554 -0.005 0.000 2.708 140 T HA -0.119 4.231 4.350 0.000 0.000 0.266 140 T C 1.941 176.640 174.700 -0.001 0.000 1.037 140 T CA 1.679 63.776 62.100 -0.005 0.000 1.146 140 T CB -0.715 68.151 68.868 -0.003 0.000 0.865 140 T HN 0.629 nan 8.240 nan 0.000 0.435 141 G N 1.197 110.001 108.800 0.006 0.000 2.408 141 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 141 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 141 G C 1.725 176.633 174.900 0.012 0.000 1.150 141 G CA 0.277 45.385 45.100 0.013 0.000 0.776 141 G HN 0.413 nan 8.290 nan 0.000 0.542 142 R N -0.175 120.330 120.500 0.009 0.000 2.081 142 R HA 0.056 4.397 4.340 0.000 0.000 0.235 142 R C 2.533 178.833 176.300 -0.001 0.000 1.131 142 R CA 1.168 57.271 56.100 0.005 0.000 0.960 142 R CB -0.366 29.932 30.300 -0.003 0.000 0.856 142 R HN 0.373 nan 8.270 nan 0.000 0.436 143 I N 0.421 120.988 120.570 -0.006 0.000 2.252 143 I HA -0.214 3.956 4.170 0.000 0.000 0.245 143 I C 2.591 178.701 176.117 -0.012 0.000 1.102 143 I CA 1.034 62.328 61.300 -0.011 0.000 1.385 143 I CB -0.370 37.621 38.000 -0.015 0.000 1.064 143 I HN 0.194 nan 8.210 nan 0.000 0.414 144 A N 0.261 123.075 122.820 -0.009 0.000 1.877 144 A HA -0.296 4.025 4.320 0.000 0.000 0.216 144 A C 2.317 179.897 177.584 -0.006 0.000 1.186 144 A CA 1.943 53.973 52.037 -0.011 0.000 0.620 144 A CB -0.754 18.243 19.000 -0.005 0.000 0.822 144 A HN 0.506 nan 8.150 nan 0.000 0.443 145 Q N -0.945 118.857 119.800 0.003 0.000 2.170 145 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 145 Q C 1.885 177.888 176.000 0.005 0.000 0.976 145 Q CA 1.897 57.705 55.803 0.008 0.000 0.858 145 Q CB -0.258 28.491 28.738 0.019 0.000 0.907 145 Q HN 0.577 nan 8.270 nan 0.000 0.433 146 T N 0.824 115.379 114.554 0.002 0.000 2.821 146 T HA -0.091 4.259 4.350 0.000 0.000 0.267 146 T C 1.525 176.223 174.700 -0.004 0.000 1.046 146 T CA 0.753 62.854 62.100 0.002 0.000 1.139 146 T CB -0.049 68.819 68.868 0.000 0.000 0.871 146 T HN 0.145 nan 8.240 nan 0.000 0.454 147 L N 0.537 121.752 121.223 -0.014 0.000 2.083 147 L HA 0.041 4.381 4.340 0.000 0.000 0.209 147 L C 2.128 178.985 176.870 -0.022 0.000 1.083 147 L CA 1.242 56.066 54.840 -0.026 0.000 0.752 147 L CB -1.018 41.015 42.059 -0.043 0.000 0.899 147 L HN 0.201 nan 8.230 nan 0.000 0.433 148 L N -0.691 120.523 121.223 -0.014 0.000 2.027 148 L HA -0.182 4.158 4.340 0.000 0.000 0.206 148 L C 2.170 179.041 176.870 0.001 0.000 1.074 148 L CA 1.680 56.516 54.840 -0.007 0.000 0.745 148 L CB -0.998 41.061 42.059 0.000 0.000 0.898 148 L HN 0.374 nan 8.230 nan 0.000 0.433 149 N N -0.849 117.854 118.700 0.005 0.000 2.166 149 N HA -0.176 4.564 4.740 0.000 0.000 0.186 149 N C 1.819 177.336 175.510 0.010 0.000 1.019 149 N CA 0.764 53.821 53.050 0.011 0.000 0.856 149 N CB -0.141 38.355 38.487 0.016 0.000 0.993 149 N HN 0.278 nan 8.380 nan 0.000 0.426 150 L N 0.358 121.584 121.223 0.006 0.000 2.275 150 L HA -0.037 4.304 4.340 0.000 0.000 0.215 150 L C 2.304 179.174 176.870 0.000 0.000 1.119 150 L CA 0.362 55.205 54.840 0.005 0.000 0.790 150 L CB -0.271 41.788 42.059 0.001 0.000 0.919 150 L HN 0.225 nan 8.230 nan 0.000 0.443 151 A N -0.479 122.339 122.820 -0.003 0.000 2.072 151 A HA -0.077 4.244 4.320 0.000 0.000 0.216 151 A C 2.148 179.737 177.584 0.007 0.000 1.156 151 A CA 0.722 52.758 52.037 -0.002 0.000 0.701 151 A CB -0.086 18.908 19.000 -0.010 0.000 0.816 151 A HN 0.246 nan 8.150 nan 0.000 0.458 152 K N -0.012 120.394 120.400 0.009 0.000 2.426 152 K HA 0.062 4.382 4.320 0.000 0.000 0.193 152 K C 0.187 176.794 176.600 0.012 0.000 1.028 152 K CA 0.097 56.391 56.287 0.012 0.000 1.047 152 K CB 0.140 32.648 32.500 0.013 0.000 0.821 152 K HN 0.612 nan 8.250 nan 0.000 0.513 153 Q N 0.911 120.717 119.800 0.011 0.000 2.354 153 Q HA 0.055 4.395 4.340 0.000 0.000 0.244 153 Q C -1.683 174.322 176.000 0.008 0.000 0.969 153 Q CA -1.730 54.079 55.803 0.010 0.000 0.885 153 Q CB 0.590 29.334 28.738 0.009 0.000 1.241 153 Q HN -0.054 nan 8.270 nan 0.000 0.461 154 P HA -0.260 nan 4.420 nan 0.000 0.216 154 P C 0.611 177.914 177.300 0.004 0.000 1.153 154 P CA 1.711 64.814 63.100 0.006 0.000 0.858 154 P CB 0.045 31.747 31.700 0.005 0.000 0.789 155 D N 0.318 120.717 120.400 -0.001 0.000 2.350 155 D HA -0.033 4.607 4.640 0.000 0.000 0.216 155 D C 0.766 177.067 176.300 0.001 0.000 0.968 155 D CA 0.195 54.193 54.000 -0.004 0.000 0.894 155 D CB -0.858 39.934 40.800 -0.013 0.000 0.909 155 D HN 0.115 nan 8.370 nan 0.000 0.520 156 A N 0.680 123.503 122.820 0.005 0.000 2.531 156 A HA 0.251 4.571 4.320 0.000 0.000 0.236 156 A C 0.663 178.257 177.584 0.017 0.000 1.062 156 A CA 0.033 52.076 52.037 0.009 0.000 0.760 156 A CB 0.164 19.170 19.000 0.010 0.000 0.995 156 A HN 0.144 nan 8.150 nan 0.000 0.501 157 M N 1.107 120.722 119.600 0.025 0.000 2.471 157 M HA 0.335 4.815 4.480 0.000 0.000 0.309 157 M C 0.441 176.775 176.300 0.057 0.000 1.186 157 M CA -0.029 55.293 55.300 0.036 0.000 1.008 157 M CB 1.160 33.784 32.600 0.041 0.000 1.551 157 M HN 0.694 nan 8.290 nan 0.000 0.477 158 T N 1.573 116.161 114.554 0.057 0.000 2.882 158 T HA 0.319 4.669 4.350 0.000 0.000 0.287 158 T C -0.414 174.354 174.700 0.115 0.000 0.992 158 T CA -0.186 61.958 62.100 0.073 0.000 1.076 158 T CB 0.414 69.307 68.868 0.041 0.000 0.961 158 T HN 0.392 nan 8.240 nan 0.000 0.490 159 H N 3.733 122.822 119.070 0.032 0.000 2.806 159 H HA 0.272 4.828 4.556 -0.000 0.000 0.367 159 H C -2.085 173.273 175.328 0.050 0.000 1.136 159 H CA -2.184 53.890 56.048 0.044 0.000 1.178 159 H CB 2.705 32.501 29.762 0.057 0.000 1.718 159 H HN 0.301 nan 8.280 nan 0.000 0.540 160 P HA -0.124 nan 4.420 nan 0.000 0.222 160 P C 0.136 177.541 177.300 0.176 0.000 1.142 160 P CA 1.113 64.229 63.100 0.026 0.000 0.788 160 P CB 0.542 32.193 31.700 -0.082 0.000 0.767 161 D N -1.422 119.247 120.400 0.449 0.000 2.369 161 D HA 0.246 4.886 4.640 0.000 0.000 0.211 161 D C 1.554 178.017 176.300 0.272 0.000 1.077 161 D CA 0.811 55.004 54.000 0.320 0.000 0.842 161 D CB 0.983 42.004 40.800 0.367 0.000 0.947 161 D HN 0.260 nan 8.370 nan 0.000 0.509 162 G N -0.196 108.752 108.800 0.247 0.000 2.251 162 G HA2 0.044 4.004 3.960 0.000 0.000 0.058 162 G HA3 0.044 4.004 3.960 0.000 0.000 0.058 162 G C -1.096 173.883 174.900 0.132 0.000 0.922 162 G CA -0.594 44.599 45.100 0.156 0.000 1.133 162 G HN -0.052 nan 8.290 nan 0.000 0.410 163 M N 0.934 120.577 119.600 0.073 0.000 2.602 163 M HA 0.662 5.143 4.480 0.000 0.000 0.312 163 M C -0.477 175.829 176.300 0.010 0.000 1.181 163 M CA -0.578 54.755 55.300 0.054 0.000 0.910 163 M CB 1.503 34.118 32.600 0.025 0.000 1.723 163 M HN 0.670 nan 8.290 nan 0.000 0.459 164 Q N 2.663 122.486 119.800 0.039 0.000 2.356 164 Q HA 0.823 5.163 4.340 0.000 0.000 0.270 164 Q C -1.643 174.361 176.000 0.006 0.000 1.058 164 Q CA -0.578 55.233 55.803 0.014 0.000 0.802 164 Q CB 2.655 31.460 28.738 0.112 0.000 1.303 164 Q HN 0.819 nan 8.270 nan 0.000 0.444 165 I N -0.910 119.650 120.570 -0.017 0.000 2.934 165 I HA 0.639 4.810 4.170 0.000 0.000 0.306 165 I C -1.493 174.618 176.117 -0.009 0.000 1.110 165 I CA -1.126 60.166 61.300 -0.012 0.000 1.019 165 I CB 2.513 40.501 38.000 -0.021 0.000 1.227 165 I HN 0.397 nan 8.210 nan 0.000 0.434 166 K N 4.643 125.040 120.400 -0.005 0.000 2.413 166 K HA 0.772 5.092 4.320 0.000 0.000 0.257 166 K C -1.395 175.202 176.600 -0.005 0.000 0.946 166 K CA -0.564 55.721 56.287 -0.003 0.000 0.823 166 K CB 2.524 35.024 32.500 -0.000 0.000 1.109 166 K HN 0.687 nan 8.250 nan 0.000 0.427 167 I N 1.311 121.878 120.570 -0.005 0.000 2.771 167 I HA 0.133 4.303 4.170 0.000 0.000 0.291 167 I C -0.721 175.395 176.117 -0.002 0.000 1.527 167 I CA -0.378 60.921 61.300 -0.001 0.000 1.024 167 I CB 2.264 40.264 38.000 0.001 0.000 1.388 167 I HN 0.707 nan 8.210 nan 0.000 0.447 168 T N 2.395 116.950 114.554 0.002 0.000 2.874 168 T HA 0.436 4.786 4.350 0.000 0.000 0.281 168 T C 1.042 175.740 174.700 -0.004 0.000 0.994 168 T CA -0.442 61.658 62.100 -0.001 0.000 1.015 168 T CB 1.495 70.364 68.868 0.001 0.000 1.028 168 T HN 0.731 nan 8.240 nan 0.000 0.523 169 R N 0.086 120.581 120.500 -0.008 0.000 2.120 169 R HA -0.130 4.210 4.340 0.000 0.000 0.234 169 R C 2.658 178.951 176.300 -0.011 0.000 1.123 169 R CA 1.691 57.784 56.100 -0.012 0.000 0.975 169 R CB -0.318 29.973 30.300 -0.014 0.000 0.866 169 R HN 0.847 nan 8.270 nan 0.000 0.446 170 Q N 1.269 121.063 119.800 -0.009 0.000 2.016 170 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 170 Q C 1.566 177.563 176.000 -0.005 0.000 0.978 170 Q CA 1.709 57.506 55.803 -0.011 0.000 0.833 170 Q CB 0.108 28.840 28.738 -0.011 0.000 0.895 170 Q HN 0.381 nan 8.270 nan 0.000 0.427 171 E N 0.435 120.639 120.200 0.007 0.000 2.085 171 E HA -0.193 4.157 4.350 0.000 0.000 0.194 171 E C 2.062 178.673 176.600 0.017 0.000 0.994 171 E CA 1.512 57.926 56.400 0.024 0.000 0.801 171 E CB -0.154 29.569 29.700 0.038 0.000 0.743 171 E HN 0.457 nan 8.360 nan 0.000 0.453 172 I N 0.787 121.361 120.570 0.006 0.000 2.226 172 I HA -0.201 3.969 4.170 0.000 0.000 0.245 172 I C 2.536 178.648 176.117 -0.008 0.000 1.100 172 I CA 1.202 62.502 61.300 -0.000 0.000 1.374 172 I CB -0.562 37.433 38.000 -0.008 0.000 1.057 172 I HN 0.193 nan 8.210 nan 0.000 0.413 173 G N -0.076 108.717 108.800 -0.013 0.000 2.432 173 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 173 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 173 G C 1.561 176.447 174.900 -0.024 0.000 1.135 173 G CA 0.338 45.426 45.100 -0.020 0.000 0.767 173 G HN 0.429 nan 8.290 nan 0.000 0.550 174 Q N -0.482 119.304 119.800 -0.022 0.000 2.297 174 Q HA 0.134 4.474 4.340 0.000 0.000 0.204 174 Q C 2.469 178.445 176.000 -0.040 0.000 0.962 174 Q CA 0.420 56.203 55.803 -0.034 0.000 0.879 174 Q CB -0.012 28.706 28.738 -0.034 0.000 0.947 174 Q HN 0.539 nan 8.270 nan 0.000 0.462 175 I N -0.510 120.045 120.570 -0.025 0.000 2.333 175 I HA -0.174 3.996 4.170 0.000 0.000 0.246 175 I C 1.868 177.970 176.117 -0.026 0.000 1.106 175 I CA 0.786 62.071 61.300 -0.025 0.000 1.411 175 I CB 0.121 38.120 38.000 -0.001 0.000 1.082 175 I HN -0.016 nan 8.210 nan 0.000 0.420 176 V N 0.366 120.266 119.914 -0.022 0.000 3.354 176 V HA 0.184 4.304 4.120 0.000 0.000 0.258 176 V C 1.465 177.541 176.094 -0.029 0.000 1.159 176 V CA 1.037 63.323 62.300 -0.023 0.000 1.125 176 V CB -0.204 31.607 31.823 -0.020 0.000 0.774 176 V HN 0.702 nan 8.190 nan 0.000 0.464 177 G N 0.682 109.463 108.800 -0.031 0.000 2.142 177 G HA2 -0.252 3.708 3.960 0.000 0.000 0.225 177 G HA3 -0.252 3.708 3.960 0.000 0.000 0.225 177 G C 0.163 175.036 174.900 -0.043 0.000 1.015 177 G CA 0.186 45.266 45.100 -0.034 0.000 0.716 177 G HN 0.870 nan 8.290 nan 0.000 0.508 178 C N -1.339 117.937 119.300 -0.040 0.000 2.871 178 C HA 0.939 5.399 4.460 0.000 0.000 0.351 178 C C 1.165 176.132 174.990 -0.038 0.000 1.338 178 C CA -0.159 58.833 59.018 -0.044 0.000 1.686 178 C CB 1.401 29.117 27.740 -0.039 0.000 2.135 178 C HN 1.290 nan 8.230 nan 0.000 0.476 179 S N -0.260 115.417 115.700 -0.038 0.000 2.585 179 S HA 0.196 4.666 4.470 0.000 0.000 0.273 179 S C 1.326 175.910 174.600 -0.027 0.000 1.339 179 S CA -0.069 58.112 58.200 -0.031 0.000 1.028 179 S CB 0.354 63.536 63.200 -0.030 0.000 0.906 179 S HN 0.945 nan 8.310 nan 0.000 0.528 180 R N 1.735 122.221 120.500 -0.024 0.000 2.120 180 R HA -0.091 4.250 4.340 0.000 0.000 0.234 180 R C 1.667 177.955 176.300 -0.020 0.000 1.123 180 R CA 1.905 57.992 56.100 -0.021 0.000 0.975 180 R CB -0.231 30.058 30.300 -0.020 0.000 0.866 180 R HN 0.798 nan 8.270 nan 0.000 0.446 181 E N -0.331 119.857 120.200 -0.020 0.000 2.107 181 E HA -0.111 4.239 4.350 0.000 0.000 0.191 181 E C 1.781 178.369 176.600 -0.020 0.000 0.982 181 E CA 1.491 57.880 56.400 -0.019 0.000 0.809 181 E CB -0.636 29.054 29.700 -0.017 0.000 0.756 181 E HN 0.269 nan 8.360 nan 0.000 0.459 182 T N 1.819 116.360 114.554 -0.022 0.000 2.788 182 T HA -0.071 4.279 4.350 0.000 0.000 0.268 182 T C 2.174 176.861 174.700 -0.022 0.000 1.044 182 T CA 1.302 63.389 62.100 -0.023 0.000 1.139 182 T CB -0.219 68.634 68.868 -0.026 0.000 0.867 182 T HN -0.006 nan 8.240 nan 0.000 0.454 183 V N 1.428 121.329 119.914 -0.022 0.000 2.343 183 V HA -0.098 4.022 4.120 0.000 0.000 0.247 183 V C 2.873 178.953 176.094 -0.023 0.000 1.051 183 V CA 1.927 64.214 62.300 -0.022 0.000 1.036 183 V CB -1.403 30.408 31.823 -0.021 0.000 0.654 183 V HN 0.577 nan 8.190 nan 0.000 0.451 184 G N -0.055 108.732 108.800 -0.022 0.000 2.446 184 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 184 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 184 G C 1.755 176.640 174.900 -0.024 0.000 1.168 184 G CA 0.867 45.953 45.100 -0.024 0.000 0.771 184 G HN 0.439 nan 8.290 nan 0.000 0.551 185 R N -0.354 120.133 120.500 -0.021 0.000 2.075 185 R HA 0.022 4.362 4.340 0.000 0.000 0.232 185 R C 2.503 178.791 176.300 -0.020 0.000 1.126 185 R CA 0.939 57.027 56.100 -0.020 0.000 0.963 185 R CB -0.301 29.989 30.300 -0.017 0.000 0.858 185 R HN 0.286 nan 8.270 nan 0.000 0.435 186 I N 1.091 121.648 120.570 -0.021 0.000 2.315 186 I HA -0.206 3.965 4.170 0.000 0.000 0.248 186 I C 2.274 178.377 176.117 -0.024 0.000 1.117 186 I CA 1.309 62.597 61.300 -0.020 0.000 1.404 186 I CB -0.863 37.125 38.000 -0.020 0.000 1.071 186 I HN 0.193 nan 8.210 nan 0.000 0.419 187 L N 0.320 121.525 121.223 -0.029 0.000 2.093 187 L HA -0.195 4.145 4.340 0.000 0.000 0.208 187 L C 2.539 179.387 176.870 -0.037 0.000 1.085 187 L CA 1.269 56.086 54.840 -0.038 0.000 0.755 187 L CB -0.502 41.532 42.059 -0.041 0.000 0.904 187 L HN 0.212 nan 8.230 nan 0.000 0.435 188 K N -0.170 120.211 120.400 -0.032 0.000 2.025 188 K HA -0.194 4.126 4.320 0.000 0.000 0.207 188 K C 2.132 178.720 176.600 -0.020 0.000 1.049 188 K CA 1.503 57.773 56.287 -0.029 0.000 0.933 188 K CB -0.214 32.269 32.500 -0.027 0.000 0.714 188 K HN 0.218 nan 8.250 nan 0.000 0.438 189 M N 0.929 120.519 119.600 -0.017 0.000 2.108 189 M HA -0.195 4.285 4.480 0.000 0.000 0.261 189 M C 1.570 177.866 176.300 -0.008 0.000 1.066 189 M CA 1.498 56.792 55.300 -0.011 0.000 1.107 189 M CB 0.003 32.597 32.600 -0.010 0.000 1.356 189 M HN 0.015 nan 8.290 nan 0.000 0.406 190 L N 0.739 121.954 121.223 -0.014 0.000 2.131 190 L HA -0.149 4.192 4.340 0.000 0.000 0.210 190 L C 2.235 179.101 176.870 -0.006 0.000 1.092 190 L CA 1.744 56.575 54.840 -0.014 0.000 0.759 190 L CB -1.136 40.904 42.059 -0.032 0.000 0.903 190 L HN 0.404 nan 8.230 nan 0.000 0.435 191 E N -0.442 119.752 120.200 -0.010 0.000 2.047 191 E HA -0.199 4.151 4.350 0.000 0.000 0.191 191 E C 1.622 178.240 176.600 0.031 0.000 0.987 191 E CA 1.239 57.644 56.400 0.010 0.000 0.799 191 E CB -0.078 29.618 29.700 -0.007 0.000 0.752 191 E HN 0.490 nan 8.360 nan 0.000 0.449 192 D N 0.813 121.222 120.400 0.014 0.000 2.221 192 D HA -0.149 4.491 4.640 0.000 0.000 0.204 192 D C 1.425 177.738 176.300 0.022 0.000 0.982 192 D CA 0.959 54.969 54.000 0.015 0.000 0.857 192 D CB -0.193 40.610 40.800 0.006 0.000 0.934 192 D HN 0.246 nan 8.370 nan 0.000 0.475 193 Q N 0.028 119.843 119.800 0.024 0.000 2.403 193 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 193 Q C -0.072 175.959 176.000 0.051 0.000 0.932 193 Q CA -0.092 55.728 55.803 0.028 0.000 0.945 193 Q CB 0.181 28.931 28.738 0.020 0.000 1.045 193 Q HN 0.209 nan 8.270 nan 0.000 0.511 194 N N -0.499 118.245 118.700 0.075 0.000 2.753 194 N HA -0.199 4.542 4.740 0.000 0.000 0.251 194 N C 0.332 175.984 175.510 0.238 0.000 1.097 194 N CA 0.631 53.761 53.050 0.134 0.000 0.786 194 N CB -1.104 37.426 38.487 0.072 0.000 1.137 194 N HN 0.227 nan 8.380 nan 0.000 0.566 195 L N 0.349 121.659 121.223 0.145 0.000 2.270 195 L HA 0.313 4.653 4.340 0.000 0.000 0.210 195 L C 1.384 178.209 176.870 -0.075 0.000 1.104 195 L CA 1.095 56.001 54.840 0.109 0.000 0.804 195 L CB 0.024 42.100 42.059 0.027 0.000 0.937 195 L HN 0.448 nan 8.230 nan 0.000 0.450 196 I N -6.739 113.716 120.570 -0.190 0.000 3.352 196 I HA 0.609 4.779 4.170 0.000 0.000 0.316 196 I C -0.650 175.242 176.117 -0.376 0.000 1.214 196 I CA -0.820 60.161 61.300 -0.532 0.000 0.934 196 I CB 2.140 39.961 38.000 -0.299 0.000 1.310 196 I HN -0.328 nan 8.210 nan 0.000 0.475 197 S N 1.195 116.659 115.700 -0.393 0.000 2.547 197 S HA 0.891 5.362 4.470 0.000 0.000 0.281 197 S C -1.126 173.409 174.600 -0.109 0.000 1.118 197 S CA -0.161 57.955 58.200 -0.140 0.000 0.947 197 S CB 1.709 64.887 63.200 -0.037 0.000 1.053 197 S HN 1.172 nan 8.310 nan 0.000 0.482 198 A N 4.109 126.893 122.820 -0.060 0.000 2.375 198 A HA 0.737 5.057 4.320 0.000 0.000 0.295 198 A C -1.369 176.193 177.584 -0.036 0.000 1.066 198 A CA -0.453 51.557 52.037 -0.045 0.000 0.722 198 A CB 0.980 19.942 19.000 -0.065 0.000 1.206 198 A HN 0.850 nan 8.150 nan 0.000 0.435 199 H N 0.879 119.941 119.070 -0.012 0.000 2.947 199 H HA 0.540 5.096 4.556 0.000 0.000 0.354 199 H C 0.992 176.320 175.328 -0.000 0.000 1.085 199 H CA 0.513 56.561 56.048 0.001 0.000 1.253 199 H CB 1.908 31.678 29.762 0.014 0.000 1.757 199 H HN 1.553 nan 8.280 nan 0.000 0.523 200 G N 4.303 113.250 108.800 0.245 0.000 3.581 200 G HA2 -0.352 3.608 3.960 0.000 0.000 0.336 200 G HA3 -0.352 3.608 3.960 0.000 0.000 0.336 200 G C 0.537 175.474 174.900 0.063 0.000 1.259 200 G CA 1.053 46.226 45.100 0.121 0.000 1.001 200 G HN 0.569 nan 8.290 nan 0.000 0.662 201 K N 0.415 120.844 120.400 0.048 0.000 2.684 201 K HA 0.317 4.637 4.320 0.000 0.000 0.189 201 K C -0.645 175.966 176.600 0.019 0.000 1.154 201 K CA 0.204 56.506 56.287 0.024 0.000 1.109 201 K CB 1.415 33.925 32.500 0.016 0.000 0.826 201 K HN 0.371 nan 8.250 nan 0.000 0.501 202 T N 1.769 116.341 114.554 0.030 0.000 2.823 202 T HA 0.488 4.838 4.350 0.000 0.000 0.279 202 T C -0.584 174.115 174.700 -0.002 0.000 0.998 202 T CA -0.473 61.639 62.100 0.020 0.000 0.994 202 T CB 1.540 70.432 68.868 0.039 0.000 0.960 202 T HN -0.048 nan 8.240 nan 0.000 0.448 203 I N 3.445 123.993 120.570 -0.036 0.000 2.418 203 I HA 0.376 4.546 4.170 0.000 0.000 0.287 203 I C -0.229 175.798 176.117 -0.149 0.000 1.008 203 I CA -1.067 60.181 61.300 -0.088 0.000 1.104 203 I CB 1.542 39.491 38.000 -0.084 0.000 1.264 203 I HN 0.321 nan 8.210 nan 0.000 0.438 204 V N 6.930 126.691 119.914 -0.255 0.000 2.383 204 V HA 0.321 4.441 4.120 0.000 0.000 0.275 204 V C 0.215 175.987 176.094 -0.537 0.000 1.036 204 V CA -0.663 61.391 62.300 -0.410 0.000 0.889 204 V CB 1.781 33.262 31.823 -0.570 0.000 0.985 204 V HN 0.425 nan 8.190 nan 0.000 0.459 205 V N 6.244 125.943 119.914 -0.357 0.000 2.318 205 V HA 0.312 4.433 4.120 0.000 0.000 0.271 205 V C -0.480 175.507 176.094 -0.179 0.000 1.030 205 V CA -0.859 61.260 62.300 -0.302 0.000 0.844 205 V CB 0.223 31.961 31.823 -0.140 0.000 1.015 205 V HN 0.681 nan 8.190 nan 0.000 0.460 206 Y N 3.446 123.715 120.300 -0.052 0.000 2.569 206 Y HA 0.530 5.080 4.550 -0.000 0.000 0.332 206 Y C 1.109 177.002 175.900 -0.011 0.000 1.120 206 Y CA 0.844 58.926 58.100 -0.030 0.000 1.416 206 Y CB 0.124 38.570 38.460 -0.024 0.000 1.210 206 Y HN 0.956 nan 8.280 nan 0.000 0.528 207 G N 0.000 108.899 108.800 0.165 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.156 45.100 0.093 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925