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 2hx5_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPENWLLLRR VVRFGDTDAA GVXHFHQLFR WCHESWEESL ESYGLNPADI DATA SEQUENCE FPGSRKSEVT PEVALPIIHC QADFRRPIHT GDALAXELRP ERLNPNSFQV DATA SEQUENCE HFEFRCEEQI AAHALIRHLA INAQTRHRCA LPEGIDRWLE ASG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.282 175.510 -0.379 0.000 1.280 2 N CA 0.000 52.999 53.050 -0.084 0.000 0.885 2 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 3 P HA -0.132 nan 4.420 nan 0.000 0.218 3 P C 0.497 177.116 177.300 -1.135 0.000 1.146 3 P CA 1.252 63.362 63.100 -1.649 0.000 0.813 3 P CB 0.375 31.519 31.700 -0.928 0.000 0.778 4 E N -0.130 119.739 120.200 -0.551 0.000 2.209 4 E HA -0.200 4.150 4.350 0.001 0.000 0.196 4 E C 1.783 178.243 176.600 -0.232 0.000 0.993 4 E CA 0.978 57.183 56.400 -0.325 0.000 0.819 4 E CB -0.700 28.890 29.700 -0.184 0.000 0.745 4 E HN 0.503 nan 8.360 nan 0.000 0.477 5 N N -0.053 118.525 118.700 -0.203 0.000 2.205 5 N HA -0.169 4.571 4.740 0.001 0.000 0.186 5 N C 1.426 177.040 175.510 0.174 0.000 1.015 5 N CA 1.418 54.483 53.050 0.025 0.000 0.862 5 N CB -0.092 38.486 38.487 0.151 0.000 0.986 5 N HN 0.424 nan 8.380 nan 0.000 0.429 6 W N -0.875 120.497 121.300 0.119 0.000 2.998 6 W HA 0.438 5.099 4.660 0.001 0.000 0.336 6 W C 0.646 177.269 176.519 0.173 0.000 1.112 6 W CA -0.412 57.036 57.345 0.172 0.000 1.682 6 W CB -0.228 29.399 29.460 0.279 0.000 1.065 6 W HN -0.184 nan 8.180 nan 0.000 0.570 7 L N 1.196 122.360 121.223 -0.097 0.000 2.590 7 L HA 0.334 4.675 4.340 0.001 0.000 0.227 7 L C 0.391 177.250 176.870 -0.018 0.000 1.099 7 L CA 0.098 54.914 54.840 -0.039 0.000 0.872 7 L CB 0.129 42.055 42.059 -0.223 0.000 1.088 7 L HN -0.121 nan 8.230 nan 0.000 0.479 8 L N 1.784 122.988 121.223 -0.032 0.000 2.294 8 L HA 0.494 4.834 4.340 0.001 0.000 0.283 8 L C -0.693 176.191 176.870 0.024 0.000 1.015 8 L CA -0.091 54.739 54.840 -0.016 0.000 0.831 8 L CB 1.338 43.372 42.059 -0.042 0.000 1.217 8 L HN 0.039 nan 8.230 nan 0.000 0.420 9 L N 3.189 124.433 121.223 0.034 0.000 2.257 9 L HA 0.712 5.052 4.340 0.001 0.000 0.257 9 L C -0.442 176.442 176.870 0.023 0.000 1.033 9 L CA -0.884 53.986 54.840 0.051 0.000 0.835 9 L CB 2.614 44.730 42.059 0.095 0.000 1.398 9 L HN 0.515 nan 8.230 nan 0.000 0.429 10 R N 0.934 121.446 120.500 0.021 0.000 2.673 10 R HA 0.728 5.068 4.340 0.001 0.000 0.281 10 R C -1.608 174.679 176.300 -0.021 0.000 0.991 10 R CA -0.629 55.472 56.100 0.002 0.000 0.896 10 R CB 2.434 32.736 30.300 0.003 0.000 1.201 10 R HN 0.826 nan 8.270 nan 0.000 0.457 11 R N 1.045 121.512 120.500 -0.055 0.000 2.734 11 R HA 0.529 4.869 4.340 0.001 0.000 0.271 11 R C -1.791 174.416 176.300 -0.155 0.000 1.021 11 R CA -0.942 55.082 56.100 -0.126 0.000 0.893 11 R CB 1.677 31.841 30.300 -0.226 0.000 1.244 11 R HN 0.233 nan 8.270 nan 0.000 0.464 12 V N 1.888 121.702 119.914 -0.167 0.000 2.459 12 V HA 0.306 4.427 4.120 0.001 0.000 0.295 12 V C 0.149 176.127 176.094 -0.194 0.000 1.029 12 V CA -0.984 61.239 62.300 -0.128 0.000 0.874 12 V CB 1.692 33.482 31.823 -0.055 0.000 0.985 12 V HN 0.565 nan 8.190 nan 0.000 0.438 13 V N 6.235 126.054 119.914 -0.158 0.000 2.529 13 V HA 0.270 4.390 4.120 0.001 0.000 0.292 13 V C 0.536 176.658 176.094 0.048 0.000 1.028 13 V CA -0.182 62.067 62.300 -0.086 0.000 1.074 13 V CB 0.272 32.135 31.823 0.066 0.000 0.958 13 V HN 0.742 nan 8.190 nan 0.000 0.481 14 R N 2.433 122.995 120.500 0.104 0.000 2.758 14 R HA 0.369 4.710 4.340 0.001 0.000 0.265 14 R C 0.758 177.185 176.300 0.212 0.000 1.016 14 R CA -0.958 55.230 56.100 0.146 0.000 1.040 14 R CB 0.574 30.945 30.300 0.119 0.000 1.152 14 R HN 0.607 nan 8.270 nan 0.000 0.503 15 F N 1.320 121.307 119.950 0.063 0.000 2.126 15 F HA -0.085 4.443 4.527 0.001 0.000 0.299 15 F C 1.867 177.702 175.800 0.058 0.000 1.096 15 F CA 2.317 60.352 58.000 0.058 0.000 1.255 15 F CB -0.497 38.527 39.000 0.040 0.000 0.997 15 F HN 0.718 nan 8.300 nan 0.000 0.479 16 G N -0.754 108.064 108.800 0.031 0.000 2.559 16 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 16 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 16 G C 1.090 175.958 174.900 -0.053 0.000 1.126 16 G CA 0.851 45.911 45.100 -0.067 0.000 0.778 16 G HN 0.343 nan 8.290 nan 0.000 0.543 17 D N 0.215 120.634 120.400 0.032 0.000 2.355 17 D HA 0.032 4.673 4.640 0.001 0.000 0.218 17 D C 1.671 177.960 176.300 -0.017 0.000 1.004 17 D CA 0.758 54.804 54.000 0.076 0.000 0.880 17 D CB 0.193 41.187 40.800 0.323 0.000 0.911 17 D HN 0.431 nan 8.370 nan 0.000 0.528 18 T N -0.817 113.679 114.554 -0.097 0.000 2.943 18 T HA 0.478 4.829 4.350 0.001 0.000 0.284 18 T C -0.195 174.401 174.700 -0.173 0.000 1.015 18 T CA -0.931 61.100 62.100 -0.115 0.000 1.042 18 T CB 2.395 71.192 68.868 -0.118 0.000 1.055 18 T HN -0.103 nan 8.240 nan 0.000 0.500 19 D N 0.206 120.539 120.400 -0.112 0.000 2.621 19 D HA 0.561 5.202 4.640 0.001 0.000 0.255 19 D C 1.134 177.380 176.300 -0.090 0.000 1.122 19 D CA -0.769 53.155 54.000 -0.127 0.000 1.096 19 D CB 0.518 41.271 40.800 -0.079 0.000 1.282 19 D HN 0.611 nan 8.370 nan 0.000 0.619 20 A N -0.724 122.052 122.820 -0.074 0.000 2.209 20 A HA 0.277 4.598 4.320 0.001 0.000 0.212 20 A C 1.847 179.423 177.584 -0.014 0.000 1.158 20 A CA 1.191 53.205 52.037 -0.040 0.000 0.742 20 A CB -1.159 17.821 19.000 -0.035 0.000 0.790 20 A HN 0.629 nan 8.150 nan 0.000 0.472 21 A N -1.432 121.381 122.820 -0.013 0.000 2.206 21 A HA 0.382 4.703 4.320 0.001 0.000 0.211 21 A C 1.794 179.390 177.584 0.019 0.000 1.158 21 A CA 1.199 53.235 52.037 -0.002 0.000 0.761 21 A CB -0.785 18.206 19.000 -0.016 0.000 0.801 21 A HN 1.797 nan 8.150 nan 0.000 0.473 22 G N -1.704 107.110 108.800 0.025 0.000 2.132 22 G HA2 -0.059 3.902 3.960 0.001 0.000 0.234 22 G HA3 -0.059 3.902 3.960 0.001 0.000 0.234 22 G C 0.258 175.219 174.900 0.100 0.000 0.989 22 G CA 0.684 45.832 45.100 0.079 0.000 0.676 22 G HN 1.840 nan 8.290 nan 0.000 0.522 26 F N 3.322 122.652 119.950 -1.032 0.000 2.120 26 F HA -0.156 4.371 4.527 0.001 0.000 0.300 26 F C 2.064 177.565 175.800 -0.498 0.000 1.095 26 F CA 2.173 59.657 58.000 -0.860 0.000 1.249 26 F CB -1.076 37.321 39.000 -1.005 0.000 0.995 26 F HN 0.709 nan 8.300 nan 0.000 0.480 27 H N -1.096 117.123 119.070 -1.419 0.000 2.546 27 H HA 0.084 4.640 4.556 0.001 0.000 0.277 27 H C 1.560 176.600 175.328 -0.479 0.000 1.004 27 H CA 1.020 56.552 56.048 -0.860 0.000 1.231 27 H CB -0.996 28.234 29.762 -0.886 0.000 1.382 27 H HN 0.360 nan 8.280 nan 0.000 0.580 28 Q N 0.347 119.771 119.800 -0.627 0.000 2.234 28 Q HA -0.109 4.231 4.340 0.001 0.000 0.206 28 Q C 2.210 177.537 176.000 -1.121 0.000 0.980 28 Q CA 0.966 56.341 55.803 -0.714 0.000 0.869 28 Q CB -0.321 27.913 28.738 -0.840 0.000 0.912 28 Q HN 0.486 nan 8.270 nan 0.000 0.436 29 L N -0.094 120.503 121.223 -1.044 0.000 2.043 29 L HA -0.189 4.152 4.340 0.001 0.000 0.212 29 L C 1.945 178.443 176.870 -0.620 0.000 1.075 29 L CA 1.594 55.826 54.840 -1.013 0.000 0.752 29 L CB -0.462 41.065 42.059 -0.887 0.000 0.891 29 L HN 0.042 nan 8.230 nan 0.000 0.432 30 F N -0.644 119.120 119.950 -0.309 0.000 2.186 30 F HA -0.127 4.401 4.527 0.001 0.000 0.299 30 F C 2.707 178.453 175.800 -0.090 0.000 1.090 30 F CA 1.521 59.415 58.000 -0.178 0.000 1.307 30 F CB -0.662 38.245 39.000 -0.154 0.000 1.019 30 F HN 0.049 nan 8.300 nan 0.000 0.489 31 R N -0.318 120.215 120.500 0.054 0.000 2.083 31 R HA -0.209 4.132 4.340 0.001 0.000 0.237 31 R C 2.098 178.562 176.300 0.273 0.000 1.137 31 R CA 2.051 58.219 56.100 0.114 0.000 0.951 31 R CB -0.523 29.819 30.300 0.069 0.000 0.851 31 R HN 0.225 nan 8.270 nan 0.000 0.434 32 W N 0.397 121.742 121.300 0.075 0.000 2.358 32 W HA -0.145 4.515 4.660 0.001 0.000 0.303 32 W C 2.429 179.027 176.519 0.132 0.000 1.208 32 W CA 0.065 57.487 57.345 0.128 0.000 1.274 32 W CB -1.413 28.150 29.460 0.172 0.000 1.138 32 W HN 0.218 nan 8.180 nan 0.000 0.515 33 C N -1.540 117.876 119.300 0.193 0.000 2.432 33 C HA -0.222 4.238 4.460 0.001 0.000 0.277 33 C C 2.750 177.729 174.990 -0.018 0.000 1.249 33 C CA 1.356 60.149 59.018 -0.374 0.000 1.725 33 C CB -1.626 25.529 27.740 -0.974 0.000 2.028 33 C HN 0.375 nan 8.230 nan 0.000 0.477 34 H N 1.084 120.222 119.070 0.112 0.000 2.321 34 H HA -0.102 4.454 4.556 0.001 0.000 0.300 34 H C 2.103 177.658 175.328 0.379 0.000 1.087 34 H CA 1.860 58.119 56.048 0.351 0.000 1.319 34 H CB -0.252 29.685 29.762 0.292 0.000 1.379 34 H HN 0.596 nan 8.280 nan 0.000 0.501 35 E N -0.098 120.368 120.200 0.444 0.000 2.110 35 E HA -0.103 4.247 4.350 0.001 0.000 0.193 35 E C 2.438 179.195 176.600 0.263 0.000 0.988 35 E CA 1.118 57.698 56.400 0.300 0.000 0.804 35 E CB 0.095 29.937 29.700 0.236 0.000 0.745 35 E HN 0.359 nan 8.360 nan 0.000 0.458 36 S N 0.654 116.550 115.700 0.327 0.000 2.382 36 S HA -0.171 4.299 4.470 0.001 0.000 0.228 36 S C 1.370 176.231 174.600 0.435 0.000 1.027 36 S CA 1.058 59.465 58.200 0.346 0.000 0.991 36 S CB -0.341 63.089 63.200 0.384 0.000 0.823 36 S HN 0.462 nan 8.310 nan 0.000 0.469 37 W N 2.720 124.229 121.300 0.347 0.000 2.355 37 W HA -0.109 4.552 4.660 0.001 0.000 0.309 37 W C 1.808 178.374 176.519 0.078 0.000 1.206 37 W CA 1.347 58.858 57.345 0.277 0.000 1.284 37 W CB -0.631 29.015 29.460 0.311 0.000 1.145 37 W HN 0.307 nan 8.180 nan 0.000 0.502 38 E N -0.123 119.998 120.200 -0.133 0.000 2.058 38 E HA -0.305 4.046 4.350 0.001 0.000 0.194 38 E C 2.045 178.529 176.600 -0.193 0.000 0.997 38 E CA 1.728 57.910 56.400 -0.363 0.000 0.801 38 E CB -0.571 28.941 29.700 -0.313 0.000 0.746 38 E HN 0.459 nan 8.360 nan 0.000 0.450 39 E N 0.519 120.706 120.200 -0.022 0.000 2.085 39 E HA -0.217 4.134 4.350 0.001 0.000 0.194 39 E C 2.145 178.794 176.600 0.082 0.000 0.994 39 E CA 1.183 57.606 56.400 0.038 0.000 0.801 39 E CB -0.021 29.737 29.700 0.096 0.000 0.743 39 E HN 0.051 nan 8.360 nan 0.000 0.453 40 S N -0.099 115.687 115.700 0.143 0.000 2.368 40 S HA -0.110 4.360 4.470 0.001 0.000 0.225 40 S C 1.981 176.644 174.600 0.104 0.000 1.030 40 S CA 0.920 59.299 58.200 0.298 0.000 0.999 40 S CB -0.204 63.321 63.200 0.542 0.000 0.844 40 S HN 0.290 nan 8.310 nan 0.000 0.459 41 L N 1.084 122.123 121.223 -0.307 0.000 2.046 41 L HA -0.091 4.250 4.340 0.001 0.000 0.208 41 L C 2.746 179.510 176.870 -0.177 0.000 1.077 41 L CA 1.873 56.416 54.840 -0.494 0.000 0.747 41 L CB -0.659 40.972 42.059 -0.713 0.000 0.896 41 L HN 0.471 nan 8.230 nan 0.000 0.432 42 E N 0.152 120.280 120.200 -0.120 0.000 2.058 42 E HA -0.222 4.129 4.350 0.001 0.000 0.194 42 E C 2.245 178.843 176.600 -0.005 0.000 0.997 42 E CA 1.729 58.095 56.400 -0.057 0.000 0.801 42 E CB 0.082 29.755 29.700 -0.045 0.000 0.746 42 E HN 0.342 nan 8.360 nan 0.000 0.450 43 S N -0.251 115.494 115.700 0.074 0.000 2.368 43 S HA -0.192 4.279 4.470 0.001 0.000 0.225 43 S C 1.630 176.312 174.600 0.137 0.000 1.030 43 S CA 1.253 59.545 58.200 0.154 0.000 0.999 43 S CB -0.534 62.833 63.200 0.280 0.000 0.844 43 S HN 0.456 nan 8.310 nan 0.000 0.459 44 Y N 1.683 121.925 120.300 -0.096 0.000 2.274 44 Y HA 0.032 4.582 4.550 0.001 0.000 0.290 44 Y C 1.554 177.287 175.900 -0.278 0.000 1.145 44 Y CA 1.187 59.012 58.100 -0.459 0.000 1.203 44 Y CB -0.376 37.657 38.460 -0.712 0.000 0.984 44 Y HN 0.314 nan 8.280 nan 0.000 0.533 45 G N -0.702 107.936 108.800 -0.269 0.000 2.173 45 G HA2 -0.147 3.813 3.960 0.001 0.000 0.142 45 G HA3 -0.147 3.813 3.960 0.001 0.000 0.142 45 G C -0.222 174.562 174.900 -0.193 0.000 1.019 45 G CA -0.055 44.884 45.100 -0.269 0.000 0.699 45 G HN 0.270 nan 8.290 nan 0.000 0.495 46 L N 0.690 121.838 121.223 -0.124 0.000 2.436 46 L HA 0.445 4.785 4.340 0.001 0.000 0.265 46 L C 0.503 177.321 176.870 -0.086 0.000 1.168 46 L CA -0.887 53.895 54.840 -0.097 0.000 0.815 46 L CB 0.723 42.720 42.059 -0.104 0.000 1.109 46 L HN 0.151 nan 8.230 nan 0.000 0.462 47 N N 2.417 121.076 118.700 -0.069 0.000 2.426 47 N HA 0.226 4.967 4.740 0.001 0.000 0.275 47 N C -1.813 173.687 175.510 -0.017 0.000 1.019 47 N CA -2.161 50.864 53.050 -0.043 0.000 0.941 47 N CB 1.697 40.161 38.487 -0.039 0.000 1.123 47 N HN 0.221 nan 8.380 nan 0.000 0.486 48 P HA -0.168 nan 4.420 nan 0.000 0.216 48 P C 0.814 178.178 177.300 0.108 0.000 1.150 48 P CA 1.277 64.450 63.100 0.123 0.000 0.843 48 P CB 0.085 31.828 31.700 0.072 0.000 0.787 49 A N 0.237 123.083 122.820 0.044 0.000 2.024 49 A HA -0.197 4.124 4.320 0.001 0.000 0.220 49 A C 1.851 179.437 177.584 0.005 0.000 1.164 49 A CA 1.964 54.017 52.037 0.028 0.000 0.643 49 A CB -1.081 17.925 19.000 0.010 0.000 0.806 49 A HN 0.121 nan 8.150 nan 0.000 0.451 50 D N -0.892 119.496 120.400 -0.021 0.000 2.333 50 D HA 0.047 4.687 4.640 0.001 0.000 0.208 50 D C 1.480 177.722 176.300 -0.096 0.000 0.984 50 D CA 0.520 54.491 54.000 -0.050 0.000 0.873 50 D CB 0.194 40.959 40.800 -0.057 0.000 0.935 50 D HN 0.419 nan 8.370 nan 0.000 0.521 51 I N -0.975 119.510 120.570 -0.142 0.000 3.673 51 I HA 0.095 4.265 4.170 0.001 0.000 0.281 51 I C 0.177 176.017 176.117 -0.462 0.000 1.182 51 I CA 0.357 61.435 61.300 -0.370 0.000 1.391 51 I CB -0.233 37.396 38.000 -0.617 0.000 1.383 51 I HN -0.228 nan 8.210 nan 0.000 0.456 52 F N 3.379 123.312 119.950 -0.029 0.000 2.444 52 F HA 0.480 5.008 4.527 0.001 0.000 0.342 52 F C -2.101 173.709 175.800 0.016 0.000 1.121 52 F CA -2.596 55.408 58.000 0.007 0.000 0.997 52 F CB 0.709 39.704 39.000 -0.009 0.000 1.130 52 F HN -0.170 nan 8.300 nan 0.000 0.454 53 P HA 0.212 nan 4.420 nan 0.000 0.271 53 P C 0.677 178.055 177.300 0.129 0.000 1.233 53 P CA 0.311 63.486 63.100 0.126 0.000 0.789 53 P CB 0.792 32.555 31.700 0.105 0.000 0.951 54 G N -0.455 108.394 108.800 0.081 0.000 2.157 54 G HA2 -0.205 3.755 3.960 0.001 0.000 0.248 54 G HA3 -0.205 3.755 3.960 0.001 0.000 0.248 54 G C 0.225 175.154 174.900 0.049 0.000 0.979 54 G CA 0.064 45.200 45.100 0.059 0.000 0.650 54 G HN 0.607 nan 8.290 nan 0.000 0.529 55 S N -0.806 114.929 115.700 0.059 0.000 2.610 55 S HA 0.503 4.973 4.470 0.001 0.000 0.273 55 S C 1.386 176.003 174.600 0.027 0.000 1.274 55 S CA 0.038 58.265 58.200 0.045 0.000 1.023 55 S CB 1.804 65.042 63.200 0.063 0.000 0.962 55 S HN 0.498 nan 8.310 nan 0.000 0.523 56 R N 1.575 122.085 120.500 0.017 0.000 2.092 56 R HA 0.034 4.374 4.340 0.001 0.000 0.231 56 R C 0.770 177.076 176.300 0.010 0.000 1.119 56 R CA 1.345 57.451 56.100 0.011 0.000 0.970 56 R CB -0.039 30.265 30.300 0.005 0.000 0.864 56 R HN 0.485 nan 8.270 nan 0.000 0.440 57 K N 0.199 120.605 120.400 0.009 0.000 2.399 57 K HA 0.190 4.511 4.320 0.001 0.000 0.204 57 K C -0.457 176.146 176.600 0.005 0.000 1.023 57 K CA -0.248 56.042 56.287 0.005 0.000 1.127 57 K CB 1.239 33.739 32.500 0.000 0.000 0.856 57 K HN -0.013 nan 8.250 nan 0.000 0.514 58 S N 1.927 117.633 115.700 0.011 0.000 2.537 58 S HA 0.013 4.484 4.470 0.001 0.000 0.286 58 S C 0.964 175.567 174.600 0.006 0.000 1.299 58 S CA -0.015 58.191 58.200 0.009 0.000 1.067 58 S CB 0.904 64.114 63.200 0.016 0.000 0.864 58 S HN 0.259 nan 8.310 nan 0.000 0.494 59 E N 1.015 121.216 120.200 0.002 0.000 2.112 59 E HA -0.016 4.335 4.350 0.001 0.000 0.190 59 E C 0.642 177.243 176.600 0.002 0.000 0.979 59 E CA 0.647 57.047 56.400 0.001 0.000 0.814 59 E CB 0.198 29.897 29.700 -0.002 0.000 0.762 59 E HN 0.603 nan 8.360 nan 0.000 0.460 60 V N -2.006 117.910 119.914 0.002 0.000 3.130 60 V HA 0.382 4.503 4.120 0.001 0.000 0.310 60 V C -0.040 176.058 176.094 0.007 0.000 1.158 60 V CA -1.102 61.200 62.300 0.004 0.000 1.029 60 V CB 1.423 33.248 31.823 0.002 0.000 1.057 60 V HN 0.067 nan 8.190 nan 0.000 0.436 61 T N 0.732 115.293 114.554 0.011 0.000 2.930 61 T HA 0.441 4.791 4.350 0.001 0.000 0.306 61 T C -2.194 172.511 174.700 0.009 0.000 1.045 61 T CA -0.710 61.399 62.100 0.016 0.000 1.134 61 T CB 0.543 69.425 68.868 0.022 0.000 0.961 61 T HN 0.788 nan 8.240 nan 0.000 0.545 62 P HA 0.138 nan 4.420 nan 0.000 0.265 62 P C 0.310 177.610 177.300 -0.001 0.000 1.187 62 P CA -0.038 63.056 63.100 -0.008 0.000 0.766 62 P CB 0.382 32.064 31.700 -0.029 0.000 0.820 63 E N 0.431 120.628 120.200 -0.004 0.000 2.299 63 E HA 0.019 4.370 4.350 0.001 0.000 0.193 63 E C -0.017 176.589 176.600 0.011 0.000 0.998 63 E CA 0.497 56.899 56.400 0.003 0.000 0.851 63 E CB 0.230 29.930 29.700 -0.000 0.000 0.795 63 E HN 0.172 nan 8.360 nan 0.000 0.492 64 V N 1.429 121.349 119.914 0.009 0.000 2.417 64 V HA 0.498 4.619 4.120 0.001 0.000 0.291 64 V C -0.134 175.979 176.094 0.032 0.000 1.024 64 V CA -0.824 61.491 62.300 0.026 0.000 0.861 64 V CB 1.339 33.178 31.823 0.026 0.000 0.985 64 V HN 0.113 nan 8.190 nan 0.000 0.436 65 A N 5.384 128.239 122.820 0.058 0.000 2.293 65 A HA 0.850 5.170 4.320 0.001 0.000 0.302 65 A C -0.290 177.365 177.584 0.118 0.000 1.119 65 A CA -0.462 51.624 52.037 0.083 0.000 0.823 65 A CB 0.639 19.690 19.000 0.086 0.000 1.097 65 A HN 0.855 nan 8.150 nan 0.000 0.491 66 L N 2.874 124.200 121.223 0.171 0.000 2.892 66 L HA 0.263 4.603 4.340 0.001 0.000 0.251 66 L C -2.226 174.815 176.870 0.284 0.000 1.339 66 L CA -1.470 53.517 54.840 0.245 0.000 0.900 66 L CB 0.752 42.999 42.059 0.315 0.000 1.246 66 L HN 0.493 nan 8.230 nan 0.000 0.524 67 P HA 0.043 nan 4.420 nan 0.000 0.268 67 P C 0.004 177.289 177.300 -0.026 0.000 1.205 67 P CA 0.204 63.359 63.100 0.093 0.000 0.771 67 P CB 1.161 32.892 31.700 0.053 0.000 0.858 68 I N 3.883 124.376 120.570 -0.128 0.000 2.452 68 I HA 0.029 4.199 4.170 0.001 0.000 0.287 68 I C 1.893 177.908 176.117 -0.169 0.000 1.079 68 I CA 0.020 61.132 61.300 -0.314 0.000 1.387 68 I CB 0.305 38.105 38.000 -0.332 0.000 1.404 68 I HN 0.341 nan 8.210 nan 0.000 0.522 69 I N 2.583 123.065 120.570 -0.147 0.000 3.854 69 I HA 0.282 4.453 4.170 0.001 0.000 0.312 69 I C 0.402 176.521 176.117 0.004 0.000 1.273 69 I CA 0.185 61.450 61.300 -0.059 0.000 1.298 69 I CB 0.180 38.160 38.000 -0.032 0.000 1.071 69 I HN 0.560 nan 8.210 nan 0.000 0.428 70 H N 1.282 120.269 119.070 -0.139 0.000 3.085 70 H HA 0.633 5.189 4.556 0.001 0.000 0.356 70 H C -1.327 173.936 175.328 -0.109 0.000 1.178 70 H CA -1.062 54.925 56.048 -0.102 0.000 1.214 70 H CB 1.906 31.631 29.762 -0.061 0.000 1.881 70 H HN 0.377 nan 8.280 nan 0.000 0.538 71 C N 3.601 122.432 119.300 -0.781 0.000 3.239 71 C HA 0.862 5.323 4.460 0.001 0.000 0.317 71 C C -1.497 173.182 174.990 -0.519 0.000 1.310 71 C CA -0.575 58.121 59.018 -0.536 0.000 1.371 71 C CB 1.230 28.776 27.740 -0.323 0.000 1.714 71 C HN 1.105 nan 8.230 nan 0.000 0.473 72 Q N 1.826 121.596 119.800 -0.050 0.000 2.575 72 Q HA 0.842 5.183 4.340 0.001 0.000 0.290 72 Q C -1.342 174.799 176.000 0.235 0.000 0.963 72 Q CA -0.644 55.237 55.803 0.130 0.000 0.783 72 Q CB 1.954 30.755 28.738 0.106 0.000 1.467 72 Q HN 2.097 nan 8.270 nan 0.000 0.402 73 A N 1.133 124.017 122.820 0.106 0.000 2.574 73 A HA 0.695 5.016 4.320 0.001 0.000 0.297 73 A C -1.922 175.403 177.584 -0.431 0.000 1.062 73 A CA -0.682 51.162 52.037 -0.322 0.000 0.686 73 A CB 1.931 20.435 19.000 -0.827 0.000 1.285 73 A HN 0.682 nan 8.150 nan 0.000 0.403 74 D N 0.501 120.468 120.400 -0.721 0.000 2.362 74 D HA 0.656 5.297 4.640 0.001 0.000 0.247 74 D C -1.351 174.493 176.300 -0.760 0.000 1.050 74 D CA 0.300 53.948 54.000 -0.586 0.000 0.839 74 D CB 1.159 41.612 40.800 -0.577 0.000 1.283 74 D HN 0.270 nan 8.370 nan 0.000 0.477 75 F N 1.869 121.700 119.950 -0.199 0.000 2.402 75 F HA 0.389 4.917 4.527 0.001 0.000 0.355 75 F C 1.549 177.288 175.800 -0.102 0.000 1.123 75 F CA -0.739 57.162 58.000 -0.164 0.000 1.021 75 F CB 1.441 40.347 39.000 -0.157 0.000 1.160 75 F HN 0.043 nan 8.300 nan 0.000 0.451 76 R N 1.746 122.279 120.500 0.055 0.000 2.164 76 R HA 0.321 4.662 4.340 0.001 0.000 0.198 76 R C 0.211 176.548 176.300 0.062 0.000 1.028 76 R CA 0.211 56.345 56.100 0.056 0.000 1.083 76 R CB 0.255 30.593 30.300 0.064 0.000 1.026 76 R HN 0.529 nan 8.270 nan 0.000 0.514 77 R N 1.052 121.590 120.500 0.064 0.000 2.744 77 R HA 0.412 4.753 4.340 0.001 0.000 0.279 77 R C -2.559 173.760 176.300 0.031 0.000 0.977 77 R CA -1.907 54.226 56.100 0.055 0.000 0.906 77 R CB 1.962 32.306 30.300 0.072 0.000 1.197 77 R HN -0.064 nan 8.270 nan 0.000 0.463 78 P HA 0.117 nan 4.420 nan 0.000 0.269 78 P C -0.638 176.562 177.300 -0.166 0.000 1.209 78 P CA 0.211 63.243 63.100 -0.113 0.000 0.776 78 P CB 0.736 32.356 31.700 -0.134 0.000 0.876 79 I N 2.541 122.966 120.570 -0.243 0.000 2.465 79 I HA 0.309 4.479 4.170 0.001 0.000 0.291 79 I C 0.291 176.260 176.117 -0.248 0.000 1.014 79 I CA -0.639 60.589 61.300 -0.121 0.000 1.093 79 I CB 1.342 39.367 38.000 0.042 0.000 1.267 79 I HN 0.409 nan 8.210 nan 0.000 0.431 80 H N 2.237 121.366 119.070 0.100 0.000 2.670 80 H HA 0.360 4.916 4.556 0.001 0.000 0.361 80 H C -0.345 175.047 175.328 0.107 0.000 1.169 80 H CA -0.581 55.522 56.048 0.092 0.000 1.198 80 H CB 1.595 31.401 29.762 0.073 0.000 1.700 80 H HN 0.440 nan 8.280 nan 0.000 0.542 81 T N 1.472 116.185 114.554 0.264 0.000 2.867 81 T HA 0.138 4.488 4.350 0.001 0.000 0.290 81 T C 1.448 176.248 174.700 0.166 0.000 1.025 81 T CA 1.481 63.712 62.100 0.219 0.000 1.146 81 T CB -0.148 68.883 68.868 0.272 0.000 1.024 81 T HN 0.984 nan 8.240 nan 0.000 0.519 82 G N 2.925 111.797 108.800 0.119 0.000 2.205 82 G HA2 -0.244 3.717 3.960 0.001 0.000 0.261 82 G HA3 -0.244 3.717 3.960 0.001 0.000 0.261 82 G C -0.069 174.869 174.900 0.064 0.000 0.980 82 G CA -0.016 45.129 45.100 0.075 0.000 0.632 82 G HN 0.749 nan 8.290 nan 0.000 0.533 83 D N 1.294 121.748 120.400 0.090 0.000 2.493 83 D HA 0.483 5.124 4.640 0.001 0.000 0.240 83 D C 0.740 177.060 176.300 0.034 0.000 1.142 83 D CA 1.094 55.143 54.000 0.081 0.000 0.872 83 D CB 1.088 41.959 40.800 0.118 0.000 1.173 83 D HN 0.758 nan 8.370 nan 0.000 0.467 84 A N 3.786 126.626 122.820 0.034 0.000 2.269 84 A HA 0.453 4.773 4.320 0.001 0.000 0.302 84 A C -0.114 177.492 177.584 0.035 0.000 1.266 84 A CA -0.533 51.514 52.037 0.016 0.000 0.894 84 A CB 0.077 19.088 19.000 0.018 0.000 1.147 84 A HN 0.539 nan 8.150 nan 0.000 0.537 85 L N 2.645 123.883 121.223 0.025 0.000 2.307 85 L HA 0.649 4.989 4.340 0.001 0.000 0.284 85 L C 0.719 177.626 176.870 0.062 0.000 1.023 85 L CA -0.457 54.434 54.840 0.086 0.000 0.810 85 L CB 1.690 43.847 42.059 0.163 0.000 1.231 85 L HN 0.784 nan 8.230 nan 0.000 0.423 89 L N 3.723 124.927 121.223 -0.032 0.000 2.317 89 L HA 0.594 4.935 4.340 0.001 0.000 0.281 89 L C -0.212 176.606 176.870 -0.087 0.000 1.024 89 L CA -0.202 54.584 54.840 -0.091 0.000 0.810 89 L CB 1.500 43.578 42.059 0.031 0.000 1.240 89 L HN 0.477 nan 8.230 nan 0.000 0.427 90 R N 3.518 123.953 120.500 -0.108 0.000 2.472 90 R HA 0.407 4.747 4.340 0.001 0.000 0.294 90 R C -2.509 173.733 176.300 -0.097 0.000 1.243 90 R CA -1.590 54.453 56.100 -0.096 0.000 1.023 90 R CB 1.407 31.667 30.300 -0.068 0.000 1.157 90 R HN 0.337 nan 8.270 nan 0.000 0.530 91 P HA 0.130 nan 4.420 nan 0.000 0.277 91 P C -1.052 176.201 177.300 -0.078 0.000 1.240 91 P CA -0.419 62.617 63.100 -0.107 0.000 0.798 91 P CB 1.015 32.462 31.700 -0.421 0.000 0.979 92 E N 0.994 121.217 120.200 0.039 0.000 2.274 92 E HA 0.247 4.597 4.350 0.001 0.000 0.269 92 E C -0.908 175.762 176.600 0.117 0.000 0.891 92 E CA -0.842 55.578 56.400 0.034 0.000 0.784 92 E CB 1.464 31.182 29.700 0.030 0.000 1.225 92 E HN 0.247 nan 8.360 nan 0.000 0.412 93 R N 5.295 125.839 120.500 0.072 0.000 2.267 93 R HA 0.189 4.529 4.340 0.001 0.000 0.319 93 R C 0.609 176.965 176.300 0.093 0.000 1.067 93 R CA 0.034 56.204 56.100 0.117 0.000 0.936 93 R CB 0.477 30.811 30.300 0.057 0.000 1.006 93 R HN 0.684 nan 8.270 nan 0.000 0.452 94 L N 3.311 124.605 121.223 0.118 0.000 2.168 94 L HA 0.059 4.400 4.340 0.001 0.000 0.203 94 L C 0.304 177.209 176.870 0.058 0.000 1.078 94 L CA 0.592 55.476 54.840 0.074 0.000 0.780 94 L CB -0.211 41.889 42.059 0.067 0.000 0.939 94 L HN 0.733 nan 8.230 nan 0.000 0.451 95 N N -3.609 115.135 118.700 0.074 0.000 3.308 95 N HA 0.201 4.942 4.740 0.001 0.000 0.276 95 N C -2.595 172.958 175.510 0.072 0.000 1.533 95 N CA -1.321 51.764 53.050 0.058 0.000 0.878 95 N CB 0.390 38.904 38.487 0.045 0.000 1.566 95 N HN -0.411 nan 8.380 nan 0.000 0.546 96 P HA 0.044 nan 4.420 nan 0.000 0.228 96 P C -0.268 177.081 177.300 0.081 0.000 1.151 96 P CA 1.093 64.230 63.100 0.062 0.000 0.770 96 P CB 0.018 31.745 31.700 0.045 0.000 0.786 97 N N -2.072 116.681 118.700 0.089 0.000 2.177 97 N HA 0.123 4.864 4.740 0.001 0.000 0.218 97 N C -0.112 175.479 175.510 0.134 0.000 1.182 97 N CA 0.294 53.405 53.050 0.102 0.000 0.882 97 N CB 0.629 39.160 38.487 0.075 0.000 1.052 97 N HN -0.046 nan 8.380 nan 0.000 0.519 98 S N 0.070 115.869 115.700 0.165 0.000 2.547 98 S HA 0.703 5.173 4.470 0.001 0.000 0.270 98 S C -1.976 172.787 174.600 0.271 0.000 1.150 98 S CA -0.787 57.512 58.200 0.165 0.000 0.850 98 S CB 0.668 63.912 63.200 0.073 0.000 1.118 98 S HN 0.120 nan 8.310 nan 0.000 0.461 99 F N 1.217 121.223 119.950 0.094 0.000 2.686 99 F HA 0.805 5.332 4.527 0.001 0.000 0.311 99 F C -1.112 174.760 175.800 0.121 0.000 1.128 99 F CA -0.890 57.166 58.000 0.093 0.000 0.946 99 F CB 1.101 40.166 39.000 0.107 0.000 1.336 99 F HN 0.711 nan 8.300 nan 0.000 0.457 100 Q N 1.124 121.016 119.800 0.154 0.000 2.451 100 Q HA 0.856 5.197 4.340 0.001 0.000 0.281 100 Q C -2.146 173.984 176.000 0.216 0.000 1.099 100 Q CA -1.280 54.572 55.803 0.081 0.000 0.806 100 Q CB 2.936 31.717 28.738 0.071 0.000 1.419 100 Q HN 0.677 nan 8.270 nan 0.000 0.427 101 V N 1.212 121.217 119.914 0.151 0.000 2.588 101 V HA 0.328 4.449 4.120 0.001 0.000 0.304 101 V C -0.703 175.328 176.094 -0.106 0.000 1.042 101 V CA -0.769 61.525 62.300 -0.010 0.000 0.877 101 V CB 1.504 33.262 31.823 -0.108 0.000 0.996 101 V HN 0.800 nan 8.190 nan 0.000 0.425 102 H N 4.326 123.243 119.070 -0.255 0.000 2.458 102 H HA 0.588 5.145 4.556 0.001 0.000 0.330 102 H C -1.893 173.236 175.328 -0.331 0.000 1.111 102 H CA -0.502 55.470 56.048 -0.127 0.000 1.245 102 H CB 1.354 31.088 29.762 -0.046 0.000 1.456 102 H HN 0.501 nan 8.280 nan 0.000 0.488 103 F N 2.668 122.450 119.950 -0.280 0.000 2.493 103 F HA 0.229 4.756 4.527 0.001 0.000 0.329 103 F C 0.278 175.908 175.800 -0.283 0.000 1.126 103 F CA -0.749 57.134 58.000 -0.195 0.000 0.937 103 F CB 1.739 40.700 39.000 -0.067 0.000 1.146 103 F HN 0.503 nan 8.300 nan 0.000 0.442 104 E N 3.528 123.694 120.200 -0.057 0.000 2.176 104 E HA 0.499 4.849 4.350 0.001 0.000 0.267 104 E C -1.787 174.770 176.600 -0.072 0.000 0.893 104 E CA -0.620 55.815 56.400 0.058 0.000 0.761 104 E CB 1.084 30.863 29.700 0.131 0.000 1.133 104 E HN 0.441 nan 8.360 nan 0.000 0.409 105 F N 3.433 123.456 119.950 0.123 0.000 2.426 105 F HA 0.477 5.004 4.527 0.001 0.000 0.348 105 F C 0.373 176.232 175.800 0.099 0.000 1.124 105 F CA -0.663 57.406 58.000 0.116 0.000 1.008 105 F CB 1.454 40.529 39.000 0.125 0.000 1.139 105 F HN 0.242 nan 8.300 nan 0.000 0.452 106 R N 2.085 122.715 120.500 0.217 0.000 2.670 106 R HA 0.701 5.041 4.340 0.001 0.000 0.289 106 R C -1.586 174.798 176.300 0.139 0.000 0.965 106 R CA -0.719 55.474 56.100 0.155 0.000 0.899 106 R CB 2.192 32.551 30.300 0.099 0.000 1.173 106 R HN 0.713 nan 8.270 nan 0.000 0.456 107 C N 2.409 121.783 119.300 0.124 0.000 2.431 107 C HA 0.260 4.720 4.460 0.001 0.000 0.321 107 C C -0.137 174.904 174.990 0.085 0.000 1.202 107 C CA -0.179 58.902 59.018 0.105 0.000 1.398 107 C CB 0.050 27.863 27.740 0.121 0.000 2.047 107 C HN 1.045 nan 8.230 nan 0.000 0.465 108 E N 3.616 123.856 120.200 0.068 0.000 2.297 108 E HA -0.198 4.153 4.350 0.001 0.000 0.228 108 E C 0.464 177.096 176.600 0.053 0.000 1.213 108 E CA 0.885 57.318 56.400 0.054 0.000 0.712 108 E CB -0.533 29.200 29.700 0.055 0.000 1.202 108 E HN 0.860 nan 8.360 nan 0.000 0.376 109 E N -2.844 117.388 120.200 0.053 0.000 3.799 109 E HA -0.252 4.098 4.350 0.001 0.000 0.320 109 E C -0.049 176.585 176.600 0.057 0.000 0.760 109 E CA 1.533 57.961 56.400 0.048 0.000 1.153 109 E CB -1.081 28.641 29.700 0.036 0.000 1.589 109 E HN 0.667 nan 8.360 nan 0.000 0.448 110 Q N -0.084 119.758 119.800 0.070 0.000 2.274 110 Q HA 0.584 4.924 4.340 0.001 0.000 0.260 110 Q C 0.425 176.485 176.000 0.100 0.000 0.974 110 Q CA -0.738 55.110 55.803 0.076 0.000 0.876 110 Q CB 1.574 30.356 28.738 0.073 0.000 1.297 110 Q HN 0.122 nan 8.270 nan 0.000 0.446 111 I N 1.788 122.422 120.570 0.107 0.000 2.505 111 I HA -0.014 4.157 4.170 0.001 0.000 0.287 111 I C 0.809 177.011 176.117 0.142 0.000 1.104 111 I CA 0.217 61.603 61.300 0.143 0.000 1.387 111 I CB 0.865 38.961 38.000 0.160 0.000 1.404 111 I HN 0.795 nan 8.210 nan 0.000 0.528 112 A N 5.587 128.502 122.820 0.159 0.000 2.063 112 A HA 0.666 4.986 4.320 0.001 0.000 0.211 112 A C 0.863 178.493 177.584 0.076 0.000 1.177 112 A CA 0.753 52.862 52.037 0.120 0.000 0.759 112 A CB 0.248 19.324 19.000 0.127 0.000 0.857 112 A HN 0.774 nan 8.150 nan 0.000 0.468 113 A N -0.981 121.896 122.820 0.096 0.000 2.597 113 A HA 0.653 4.974 4.320 0.001 0.000 0.292 113 A C -1.037 176.616 177.584 0.116 0.000 1.057 113 A CA -0.200 51.784 52.037 -0.089 0.000 0.674 113 A CB 0.523 19.331 19.000 -0.320 0.000 1.278 113 A HN 1.068 nan 8.150 nan 0.000 0.416 114 H N -1.376 117.658 119.070 -0.060 0.000 3.016 114 H HA 0.943 5.500 4.556 0.001 0.000 0.362 114 H C -0.670 174.574 175.328 -0.141 0.000 1.233 114 H CA -0.445 55.598 56.048 -0.007 0.000 1.124 114 H CB 1.471 31.225 29.762 -0.012 0.000 1.850 114 H HN 1.632 nan 8.280 nan 0.000 0.549 115 A N 1.168 124.023 122.820 0.058 0.000 2.594 115 A HA 0.698 5.019 4.320 0.001 0.000 0.291 115 A C -1.995 175.717 177.584 0.213 0.000 1.105 115 A CA -0.769 51.307 52.037 0.064 0.000 0.694 115 A CB 1.928 20.908 19.000 -0.033 0.000 1.291 115 A HN 0.783 nan 8.150 nan 0.000 0.410 116 L N 0.687 122.082 121.223 0.286 0.000 2.464 116 L HA 0.789 5.130 4.340 0.001 0.000 0.266 116 L C -1.670 175.366 176.870 0.278 0.000 0.965 116 L CA -0.139 54.893 54.840 0.320 0.000 0.833 116 L CB 1.579 43.819 42.059 0.301 0.000 1.296 116 L HN 0.618 nan 8.230 nan 0.000 0.405 117 I N 4.650 125.391 120.570 0.285 0.000 2.466 117 I HA 0.522 4.692 4.170 0.001 0.000 0.289 117 I C -0.601 175.496 176.117 -0.033 0.000 1.026 117 I CA -0.672 60.686 61.300 0.096 0.000 1.078 117 I CB 1.948 40.035 38.000 0.144 0.000 1.249 117 I HN 0.591 nan 8.210 nan 0.000 0.429 118 R N 5.674 126.087 120.500 -0.145 0.000 2.445 118 R HA 0.506 4.846 4.340 0.001 0.000 0.308 118 R C -1.114 174.953 176.300 -0.389 0.000 0.961 118 R CA -0.500 55.491 56.100 -0.182 0.000 0.862 118 R CB 1.111 31.402 30.300 -0.014 0.000 1.144 118 R HN 0.632 nan 8.270 nan 0.000 0.447 119 H N 3.643 122.413 119.070 -0.500 0.000 2.569 119 H HA 0.335 4.891 4.556 0.001 0.000 0.357 119 H C -0.980 174.180 175.328 -0.280 0.000 1.153 119 H CA -0.858 54.909 56.048 -0.469 0.000 1.193 119 H CB 2.287 31.532 29.762 -0.862 0.000 1.602 119 H HN 0.250 nan 8.280 nan 0.000 0.523 120 L N 1.511 122.734 121.223 0.000 0.000 2.346 120 L HA 0.535 4.876 4.340 0.001 0.000 0.276 120 L C -0.462 176.468 176.870 0.099 0.000 1.006 120 L CA -0.624 54.242 54.840 0.043 0.000 0.817 120 L CB 1.387 43.461 42.059 0.025 0.000 1.272 120 L HN 0.738 nan 8.230 nan 0.000 0.421 121 A N 6.565 129.459 122.820 0.123 0.000 2.320 121 A HA 0.662 4.983 4.320 0.001 0.000 0.287 121 A C -0.353 177.288 177.584 0.095 0.000 1.181 121 A CA -0.360 51.753 52.037 0.127 0.000 0.831 121 A CB -0.324 18.759 19.000 0.138 0.000 1.102 121 A HN 0.785 nan 8.150 nan 0.000 0.513 122 I N 0.416 121.039 120.570 0.090 0.000 2.934 122 I HA 0.463 4.634 4.170 0.001 0.000 0.306 122 I C -0.232 175.929 176.117 0.074 0.000 1.110 122 I CA -1.109 60.242 61.300 0.084 0.000 1.019 122 I CB 2.016 40.065 38.000 0.082 0.000 1.227 122 I HN 0.567 nan 8.210 nan 0.000 0.434 123 N N 3.039 121.782 118.700 0.072 0.000 2.468 123 N HA 0.095 4.835 4.740 0.001 0.000 0.265 123 N C 0.894 176.432 175.510 0.047 0.000 1.199 123 N CA 0.653 53.730 53.050 0.045 0.000 0.928 123 N CB 1.898 40.397 38.487 0.019 0.000 1.059 123 N HN 0.901 nan 8.380 nan 0.000 0.467 124 A N 4.041 126.883 122.820 0.037 0.000 2.019 124 A HA -0.158 4.163 4.320 0.001 0.000 0.219 124 A C 1.902 179.507 177.584 0.035 0.000 1.164 124 A CA 1.310 53.372 52.037 0.041 0.000 0.644 124 A CB -0.078 18.944 19.000 0.036 0.000 0.805 124 A HN 0.869 nan 8.150 nan 0.000 0.449 125 Q N -1.442 118.371 119.800 0.022 0.000 2.324 125 Q HA -0.039 4.301 4.340 0.001 0.000 0.207 125 Q C 2.127 178.139 176.000 0.020 0.000 0.928 125 Q CA 1.424 57.237 55.803 0.017 0.000 0.890 125 Q CB 0.041 28.780 28.738 0.002 0.000 1.001 125 Q HN 0.819 nan 8.270 nan 0.000 0.517 126 T N -2.355 112.207 114.554 0.014 0.000 3.051 126 T HA 0.099 4.450 4.350 0.001 0.000 0.255 126 T C 0.806 175.606 174.700 0.166 0.000 1.085 126 T CA -0.211 61.906 62.100 0.029 0.000 1.109 126 T CB 0.240 69.007 68.868 -0.169 0.000 0.921 126 T HN 0.129 nan 8.240 nan 0.000 0.488 127 R N 0.861 121.438 120.500 0.127 0.000 3.953 127 R HA -0.152 4.188 4.340 0.001 0.000 0.340 127 R C -0.577 175.834 176.300 0.184 0.000 1.195 127 R CA 0.791 56.969 56.100 0.131 0.000 0.929 127 R CB -2.908 27.447 30.300 0.092 0.000 1.402 127 R HN 0.711 nan 8.270 nan 0.000 0.540 128 H N 1.109 120.191 119.070 0.020 0.000 2.629 128 H HA 0.224 4.781 4.556 0.001 0.000 0.357 128 H C 0.736 176.078 175.328 0.024 0.000 1.121 128 H CA -0.653 55.406 56.048 0.020 0.000 1.406 128 H CB 0.833 30.605 29.762 0.017 0.000 1.456 128 H HN -0.044 nan 8.280 nan 0.000 0.579 129 R N 1.220 121.797 120.500 0.127 0.000 2.640 129 R HA 0.075 4.416 4.340 0.001 0.000 0.270 129 R C -0.204 176.156 176.300 0.099 0.000 1.024 129 R CA 0.218 56.372 56.100 0.090 0.000 1.085 129 R CB 0.151 30.484 30.300 0.055 0.000 0.963 129 R HN 0.623 nan 8.270 nan 0.000 0.426 130 C N -0.778 118.572 119.300 0.083 0.000 3.340 130 C HA 0.834 5.295 4.460 0.001 0.000 0.333 130 C C 0.082 175.112 174.990 0.067 0.000 1.464 130 C CA -1.284 57.776 59.018 0.071 0.000 1.337 130 C CB 0.913 28.690 27.740 0.062 0.000 1.740 130 C HN 0.876 nan 8.230 nan 0.000 0.450 131 A N 0.769 123.623 122.820 0.056 0.000 2.445 131 A HA 0.537 4.858 4.320 0.001 0.000 0.242 131 A C 0.084 177.708 177.584 0.066 0.000 1.075 131 A CA -0.290 51.781 52.037 0.057 0.000 0.777 131 A CB -0.172 18.853 19.000 0.043 0.000 1.013 131 A HN 0.979 nan 8.150 nan 0.000 0.493 132 L N 2.302 123.573 121.223 0.080 0.000 2.514 132 L HA 0.104 4.445 4.340 0.001 0.000 0.280 132 L C -1.771 175.126 176.870 0.045 0.000 1.223 132 L CA -1.093 53.799 54.840 0.087 0.000 0.864 132 L CB -0.108 42.008 42.059 0.096 0.000 1.118 132 L HN 0.494 nan 8.230 nan 0.000 0.494 133 P HA -0.023 nan 4.420 nan 0.000 0.267 133 P C 0.119 177.416 177.300 -0.006 0.000 1.200 133 P CA -0.292 62.808 63.100 0.000 0.000 0.772 133 P CB 0.541 32.224 31.700 -0.029 0.000 0.855 134 E N 1.432 121.629 120.200 -0.005 0.000 2.118 134 E HA -0.187 4.163 4.350 0.001 0.000 0.195 134 E C 2.023 178.626 176.600 0.004 0.000 0.992 134 E CA 1.967 58.368 56.400 0.002 0.000 0.804 134 E CB -1.445 28.256 29.700 0.002 0.000 0.741 134 E HN 0.487 nan 8.360 nan 0.000 0.458 135 G N 1.158 109.951 108.800 -0.011 0.000 2.402 135 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 135 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 135 G C 1.564 176.465 174.900 0.002 0.000 1.162 135 G CA 0.977 46.079 45.100 0.002 0.000 0.777 135 G HN 0.203 nan 8.290 nan 0.000 0.539 136 I N 1.405 121.945 120.570 -0.051 0.000 2.286 136 I HA -0.088 4.083 4.170 0.001 0.000 0.248 136 I C 2.178 178.295 176.117 0.002 0.000 1.115 136 I CA 1.149 62.410 61.300 -0.065 0.000 1.392 136 I CB -0.752 37.161 38.000 -0.144 0.000 1.065 136 I HN 0.083 nan 8.210 nan 0.000 0.418 137 D N 0.772 121.167 120.400 -0.008 0.000 2.117 137 D HA -0.137 4.504 4.640 0.001 0.000 0.197 137 D C 2.383 178.680 176.300 -0.005 0.000 0.987 137 D CA 0.952 54.948 54.000 -0.006 0.000 0.829 137 D CB -0.020 40.783 40.800 0.006 0.000 0.961 137 D HN 0.268 nan 8.370 nan 0.000 0.460 138 R N -0.699 119.816 120.500 0.026 0.000 2.081 138 R HA -0.161 4.180 4.340 0.001 0.000 0.235 138 R C 2.243 178.481 176.300 -0.104 0.000 1.131 138 R CA 1.272 57.399 56.100 0.045 0.000 0.960 138 R CB -0.471 29.924 30.300 0.159 0.000 0.856 138 R HN 0.302 nan 8.270 nan 0.000 0.436 139 W N 1.607 122.633 121.300 -0.456 0.000 2.355 139 W HA -0.168 4.493 4.660 0.001 0.000 0.309 139 W C 1.639 177.892 176.519 -0.443 0.000 1.206 139 W CA 1.324 58.157 57.345 -0.853 0.000 1.284 139 W CB -0.391 28.676 29.460 -0.655 0.000 1.145 139 W HN -0.043 nan 8.180 nan 0.000 0.502 140 L N 0.370 121.427 121.223 -0.275 0.000 2.012 140 L HA -0.246 4.095 4.340 0.001 0.000 0.210 140 L C 2.512 179.215 176.870 -0.280 0.000 1.073 140 L CA 2.039 56.651 54.840 -0.380 0.000 0.748 140 L CB -1.068 40.882 42.059 -0.181 0.000 0.891 140 L HN -0.006 nan 8.230 nan 0.000 0.431 141 E N 0.272 120.372 120.200 -0.167 0.000 2.077 141 E HA -0.202 4.148 4.350 0.001 0.000 0.193 141 E C 2.115 178.663 176.600 -0.087 0.000 0.989 141 E CA 1.478 57.820 56.400 -0.097 0.000 0.800 141 E CB -0.142 29.533 29.700 -0.041 0.000 0.746 141 E HN 0.390 nan 8.360 nan 0.000 0.452 142 A N -0.470 122.285 122.820 -0.108 0.000 2.015 142 A HA -0.071 4.249 4.320 0.001 0.000 0.219 142 A C 2.164 179.821 177.584 0.123 0.000 1.163 142 A CA 1.577 53.646 52.037 0.053 0.000 0.646 142 A CB -0.235 18.802 19.000 0.063 0.000 0.806 142 A HN 0.207 nan 8.150 nan 0.000 0.448 143 S N -0.199 115.443 115.700 -0.096 0.000 2.575 143 S HA 0.283 4.753 4.470 0.001 0.000 0.215 143 S C 1.210 175.705 174.600 -0.176 0.000 0.966 143 S CA 0.092 58.206 58.200 -0.144 0.000 0.911 143 S CB -0.128 62.805 63.200 -0.446 0.000 0.780 143 S HN 0.747 nan 8.310 nan 0.000 0.514 144 G N 0.000 108.722 108.800 -0.130 0.000 5.446 144 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 144 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 144 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925