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 2b4b_1_A DATA FIRST_RESID 4 DATA SEQUENCE FVIRPATAAD CSDILRLIKE LARYEYXEEQ VILTEKDLLE DGFGEHPFYH DATA SEQUENCE CLVAEVPKEH WTPEGHSIVG FAXYYFTYDP WIGKLLYLED FFVXSDYRGF DATA SEQUENCE GIGSEILKNL SQVAXRCRCS SXHFLVAEWN EPSINFYKRR GASDLSSEEG DATA SEQUENCE WRLFKIDKEY LLKXATEE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.834 175.800 0.056 0.000 0.967 4 F CA 0.000 58.037 58.000 0.061 0.000 1.383 4 F CB 0.000 39.046 39.000 0.077 0.000 1.145 5 V N 4.425 124.524 119.914 0.308 0.000 2.735 5 V HA 0.737 4.867 4.120 0.016 0.000 0.310 5 V C -1.216 175.024 176.094 0.243 0.000 1.061 5 V CA -0.835 61.593 62.300 0.213 0.000 0.913 5 V CB 1.950 33.840 31.823 0.111 0.000 1.005 5 V HN 0.729 nan 8.190 nan 0.000 0.428 6 I N 7.005 127.706 120.570 0.219 0.000 2.336 6 I HA 0.629 4.809 4.170 0.016 0.000 0.292 6 I C 0.140 176.335 176.117 0.130 0.000 0.991 6 I CA -0.197 61.207 61.300 0.173 0.000 1.227 6 I CB 1.264 39.367 38.000 0.170 0.000 1.366 6 I HN 0.839 nan 8.210 nan 0.000 0.466 7 R N 5.598 126.172 120.500 0.124 0.000 2.764 7 R HA 0.764 5.114 4.340 0.016 0.000 0.270 7 R C -3.233 173.148 176.300 0.134 0.000 1.014 7 R CA -1.752 54.418 56.100 0.116 0.000 0.904 7 R CB 1.402 31.766 30.300 0.106 0.000 1.236 7 R HN 0.134 nan 8.270 nan 0.000 0.466 8 P HA 0.144 nan 4.420 nan 0.000 0.274 8 P C -0.561 176.846 177.300 0.179 0.000 1.231 8 P CA -0.229 62.974 63.100 0.172 0.000 0.790 8 P CB 0.904 32.709 31.700 0.175 0.000 0.951 9 A N 2.004 124.949 122.820 0.209 0.000 2.346 9 A HA 0.500 4.830 4.320 0.016 0.000 0.255 9 A C 0.115 177.896 177.584 0.329 0.000 1.113 9 A CA 0.530 52.717 52.037 0.251 0.000 0.798 9 A CB -0.366 18.806 19.000 0.285 0.000 1.073 9 A HN 0.514 nan 8.150 nan 0.000 0.502 10 T N -0.434 114.297 114.554 0.295 0.000 2.900 10 T HA 0.513 4.873 4.350 0.016 0.000 0.295 10 T C 1.210 175.836 174.700 -0.124 0.000 1.044 10 T CA 0.202 62.390 62.100 0.147 0.000 0.995 10 T CB 1.720 70.614 68.868 0.044 0.000 1.072 10 T HN 1.110 nan 8.240 nan 0.000 0.473 11 A N 1.439 123.835 122.820 -0.707 0.000 2.093 11 A HA -0.005 4.325 4.320 0.016 0.000 0.222 11 A C 2.168 179.502 177.584 -0.416 0.000 1.162 11 A CA 2.091 53.457 52.037 -1.117 0.000 0.655 11 A CB -0.750 17.719 19.000 -0.884 0.000 0.805 11 A HN 0.932 nan 8.150 nan 0.000 0.461 12 A N -1.120 121.570 122.820 -0.216 0.000 2.218 12 A HA 0.072 4.402 4.320 0.016 0.000 0.209 12 A C 1.332 178.882 177.584 -0.057 0.000 1.168 12 A CA 0.915 52.887 52.037 -0.109 0.000 0.804 12 A CB -0.131 18.825 19.000 -0.073 0.000 0.834 12 A HN 0.418 nan 8.150 nan 0.000 0.482 13 D N -0.765 119.623 120.400 -0.019 0.000 2.349 13 D HA -0.018 4.631 4.640 0.016 0.000 0.224 13 D C 1.508 177.816 176.300 0.014 0.000 1.029 13 D CA 0.290 54.299 54.000 0.014 0.000 0.879 13 D CB -0.203 40.645 40.800 0.080 0.000 0.906 13 D HN 0.406 nan 8.370 nan 0.000 0.528 14 C N 1.089 120.408 119.300 0.030 0.000 2.398 14 C HA -0.200 4.270 4.460 0.016 0.000 0.276 14 C C 3.095 178.067 174.990 -0.030 0.000 1.222 14 C CA 1.733 60.778 59.018 0.045 0.000 1.746 14 C CB -0.940 26.831 27.740 0.052 0.000 2.039 14 C HN 0.456 nan 8.230 nan 0.000 0.470 15 S N 0.391 116.058 115.700 -0.054 0.000 2.383 15 S HA -0.176 4.303 4.470 0.016 0.000 0.227 15 S C 1.408 175.916 174.600 -0.153 0.000 1.026 15 S CA 1.804 59.954 58.200 -0.084 0.000 0.981 15 S CB -0.568 62.594 63.200 -0.063 0.000 0.818 15 S HN 0.634 nan 8.310 nan 0.000 0.472 16 D N 1.431 121.725 120.400 -0.176 0.000 2.144 16 D HA 0.025 4.675 4.640 0.016 0.000 0.200 16 D C 1.976 178.105 176.300 -0.286 0.000 0.978 16 D CA 1.242 55.085 54.000 -0.263 0.000 0.833 16 D CB -0.148 40.516 40.800 -0.228 0.000 0.961 16 D HN 0.449 nan 8.370 nan 0.000 0.470 17 I N 0.831 121.250 120.570 -0.251 0.000 2.179 17 I HA -0.251 3.929 4.170 0.016 0.000 0.242 17 I C 2.464 178.308 176.117 -0.454 0.000 1.088 17 I CA 0.517 61.576 61.300 -0.401 0.000 1.357 17 I CB -0.106 37.771 38.000 -0.205 0.000 1.051 17 I HN 0.013 nan 8.210 nan 0.000 0.409 18 L N 1.177 122.244 121.223 -0.260 0.000 2.046 18 L HA -0.209 4.141 4.340 0.016 0.000 0.208 18 L C 2.628 179.354 176.870 -0.240 0.000 1.077 18 L CA 1.783 56.497 54.840 -0.210 0.000 0.747 18 L CB -0.776 41.214 42.059 -0.115 0.000 0.896 18 L HN 0.112 nan 8.230 nan 0.000 0.432 19 R N -0.653 119.702 120.500 -0.242 0.000 2.083 19 R HA -0.173 4.177 4.340 0.016 0.000 0.237 19 R C 2.258 178.398 176.300 -0.267 0.000 1.137 19 R CA 2.112 58.077 56.100 -0.225 0.000 0.951 19 R CB -0.403 29.744 30.300 -0.254 0.000 0.851 19 R HN 0.482 nan 8.270 nan 0.000 0.434 20 L N 0.228 121.233 121.223 -0.364 0.000 2.109 20 L HA -0.115 4.235 4.340 0.016 0.000 0.207 20 L C 2.461 179.038 176.870 -0.488 0.000 1.086 20 L CA 0.885 55.493 54.840 -0.386 0.000 0.760 20 L CB -0.289 41.530 42.059 -0.399 0.000 0.910 20 L HN 0.274 nan 8.230 nan 0.000 0.437 21 I N 0.031 120.287 120.570 -0.522 0.000 2.226 21 I HA -0.309 3.871 4.170 0.016 0.000 0.245 21 I C 2.479 178.462 176.117 -0.223 0.000 1.100 21 I CA 1.480 62.620 61.300 -0.267 0.000 1.374 21 I CB -0.185 37.684 38.000 -0.218 0.000 1.057 21 I HN 0.226 nan 8.210 nan 0.000 0.413 22 K N 0.386 120.650 120.400 -0.226 0.000 2.097 22 K HA -0.154 4.176 4.320 0.016 0.000 0.205 22 K C 1.967 178.436 176.600 -0.218 0.000 1.050 22 K CA 1.121 57.306 56.287 -0.170 0.000 0.938 22 K CB -0.091 32.335 32.500 -0.124 0.000 0.718 22 K HN 0.354 nan 8.250 nan 0.000 0.442 23 E N 0.748 120.748 120.200 -0.334 0.000 2.106 23 E HA -0.189 4.171 4.350 0.016 0.000 0.192 23 E C 1.978 178.216 176.600 -0.603 0.000 0.984 23 E CA 0.750 56.909 56.400 -0.403 0.000 0.806 23 E CB -0.018 29.438 29.700 -0.408 0.000 0.750 23 E HN 0.104 nan 8.360 nan 0.000 0.458 24 L N 0.977 121.694 121.223 -0.842 0.000 2.027 24 L HA -0.096 4.254 4.340 0.016 0.000 0.206 24 L C 2.221 179.003 176.870 -0.148 0.000 1.074 24 L CA 1.961 56.459 54.840 -0.571 0.000 0.745 24 L CB -0.635 41.208 42.059 -0.361 0.000 0.898 24 L HN 0.004 nan 8.230 nan 0.000 0.433 25 A N -0.162 122.584 122.820 -0.123 0.000 1.883 25 A HA -0.304 4.026 4.320 0.016 0.000 0.217 25 A C 2.512 180.072 177.584 -0.039 0.000 1.186 25 A CA 2.068 54.084 52.037 -0.035 0.000 0.624 25 A CB -0.735 18.245 19.000 -0.034 0.000 0.822 25 A HN 0.532 nan 8.150 nan 0.000 0.444 26 R N -1.834 118.620 120.500 -0.076 0.000 2.096 26 R HA -0.230 4.120 4.340 0.016 0.000 0.240 26 R C 2.072 178.276 176.300 -0.161 0.000 1.139 26 R CA 2.183 58.232 56.100 -0.085 0.000 0.952 26 R CB -0.689 29.572 30.300 -0.065 0.000 0.854 26 R HN 0.608 nan 8.270 nan 0.000 0.436 27 Y N 0.894 121.068 120.300 -0.209 0.000 2.315 27 Y HA -0.148 4.411 4.550 0.015 0.000 0.288 27 Y C 1.091 176.816 175.900 -0.291 0.000 1.154 27 Y CA 1.572 59.551 58.100 -0.201 0.000 1.229 27 Y CB 0.333 38.777 38.460 -0.027 0.000 0.980 27 Y HN 0.160 nan 8.280 nan 0.000 0.540 28 E N -0.207 119.968 120.200 -0.042 0.000 2.465 28 E HA 0.045 4.405 4.350 0.016 0.000 0.195 28 E C -0.639 176.008 176.600 0.078 0.000 1.028 28 E CA -0.016 56.418 56.400 0.057 0.000 0.899 28 E CB -0.365 29.447 29.700 0.186 0.000 1.032 28 E HN 0.485 nan 8.360 nan 0.000 0.468 32 E N 1.272 121.490 120.200 0.029 0.000 2.204 32 E HA -0.158 4.201 4.350 0.016 0.000 0.194 32 E C 1.282 177.898 176.600 0.027 0.000 0.989 32 E CA 0.951 57.366 56.400 0.025 0.000 0.824 32 E CB -0.158 29.560 29.700 0.030 0.000 0.756 32 E HN 0.434 nan 8.360 nan 0.000 0.477 33 Q N 0.747 120.568 119.800 0.035 0.000 2.403 33 Q HA 0.126 4.476 4.340 0.016 0.000 0.203 33 Q C 0.010 176.029 176.000 0.031 0.000 0.932 33 Q CA -0.159 55.666 55.803 0.036 0.000 0.945 33 Q CB 0.673 29.441 28.738 0.049 0.000 1.045 33 Q HN -0.005 nan 8.270 nan 0.000 0.511 34 V N 2.556 122.482 119.914 0.021 0.000 2.529 34 V HA -0.057 4.073 4.120 0.016 0.000 0.292 34 V C 0.993 177.096 176.094 0.016 0.000 1.028 34 V CA 0.789 63.097 62.300 0.014 0.000 1.074 34 V CB 0.386 32.206 31.823 -0.005 0.000 0.958 34 V HN 0.363 nan 8.190 nan 0.000 0.481 35 I N 2.823 123.407 120.570 0.024 0.000 4.154 35 I HA 0.394 4.574 4.170 0.016 0.000 0.334 35 I C 0.287 176.424 176.117 0.033 0.000 1.371 35 I CA -0.079 61.237 61.300 0.027 0.000 1.110 35 I CB 0.580 38.601 38.000 0.034 0.000 1.085 35 I HN 0.433 nan 8.210 nan 0.000 0.398 36 L N 3.151 124.391 121.223 0.029 0.000 2.349 36 L HA 0.532 4.882 4.340 0.016 0.000 0.275 36 L C 0.446 177.332 176.870 0.026 0.000 1.115 36 L CA 0.592 55.456 54.840 0.039 0.000 0.820 36 L CB 1.160 43.236 42.059 0.028 0.000 1.135 36 L HN 0.456 nan 8.230 nan 0.000 0.445 37 T N -0.291 114.287 114.554 0.040 0.000 2.940 37 T HA 0.404 4.764 4.350 0.016 0.000 0.288 37 T C 0.715 175.439 174.700 0.040 0.000 1.045 37 T CA -0.644 61.472 62.100 0.028 0.000 1.018 37 T CB 1.116 70.000 68.868 0.026 0.000 1.151 37 T HN 0.673 nan 8.240 nan 0.000 0.529 38 E N 0.060 120.276 120.200 0.026 0.000 2.110 38 E HA -0.133 4.227 4.350 0.016 0.000 0.193 38 E C 1.886 178.520 176.600 0.057 0.000 0.988 38 E CA 0.848 57.269 56.400 0.036 0.000 0.804 38 E CB 0.064 29.771 29.700 0.012 0.000 0.745 38 E HN 0.462 nan 8.360 nan 0.000 0.458 39 K N 1.037 121.463 120.400 0.043 0.000 2.002 39 K HA -0.151 4.179 4.320 0.016 0.000 0.209 39 K C 1.668 178.309 176.600 0.068 0.000 1.048 39 K CA 1.116 57.430 56.287 0.044 0.000 0.930 39 K CB -0.489 32.028 32.500 0.028 0.000 0.714 39 K HN 0.182 nan 8.250 nan 0.000 0.438 40 D N 1.145 121.590 120.400 0.075 0.000 2.104 40 D HA -0.158 4.492 4.640 0.016 0.000 0.194 40 D C 2.013 178.407 176.300 0.156 0.000 0.994 40 D CA 0.730 54.789 54.000 0.098 0.000 0.830 40 D CB -0.188 40.675 40.800 0.105 0.000 0.959 40 D HN -0.018 nan 8.370 nan 0.000 0.452 41 L N 0.913 122.249 121.223 0.189 0.000 2.042 41 L HA -0.143 4.206 4.340 0.016 0.000 0.210 41 L C 2.216 179.284 176.870 0.331 0.000 1.076 41 L CA 1.277 56.285 54.840 0.279 0.000 0.749 41 L CB -0.839 41.347 42.059 0.211 0.000 0.893 41 L HN -0.006 nan 8.230 nan 0.000 0.432 42 L N -0.555 120.838 121.223 0.283 0.000 2.056 42 L HA -0.168 4.182 4.340 0.016 0.000 0.207 42 L C 2.408 179.465 176.870 0.311 0.000 1.078 42 L CA 1.689 56.731 54.840 0.337 0.000 0.749 42 L CB -0.584 41.538 42.059 0.104 0.000 0.901 42 L HN 0.419 nan 8.230 nan 0.000 0.433 43 E N -0.782 119.507 120.200 0.148 0.000 2.016 43 E HA -0.219 4.141 4.350 0.016 0.000 0.190 43 E C 1.785 178.387 176.600 0.004 0.000 0.985 43 E CA 1.571 58.014 56.400 0.071 0.000 0.802 43 E CB -0.282 29.434 29.700 0.028 0.000 0.762 43 E HN 0.501 nan 8.360 nan 0.000 0.448 44 D N -0.115 120.247 120.400 -0.063 0.000 2.178 44 D HA -0.067 4.583 4.640 0.016 0.000 0.202 44 D C 1.840 177.759 176.300 -0.634 0.000 0.974 44 D CA 1.247 55.066 54.000 -0.303 0.000 0.841 44 D CB -0.055 40.564 40.800 -0.303 0.000 0.953 44 D HN 0.247 nan 8.370 nan 0.000 0.478 45 G N -1.192 107.321 108.800 -0.479 0.000 2.683 45 G HA2 0.070 4.040 3.960 0.016 0.000 0.213 45 G HA3 0.070 4.040 3.960 0.016 0.000 0.213 45 G C 0.037 174.341 174.900 -0.994 0.000 1.142 45 G CA -0.170 44.470 45.100 -0.765 0.000 0.793 45 G HN 0.068 nan 8.290 nan 0.000 0.534 46 F N 0.547 120.440 119.950 -0.095 0.000 2.425 46 F HA 0.572 5.108 4.527 0.016 0.000 0.331 46 F C 1.131 176.895 175.800 -0.060 0.000 1.085 46 F CA -1.483 56.485 58.000 -0.053 0.000 1.028 46 F CB 0.904 39.894 39.000 -0.016 0.000 1.177 46 F HN -0.001 nan 8.300 nan 0.000 0.487 47 G N 2.152 111.069 108.800 0.195 0.000 2.093 47 G HA2 0.278 4.248 3.960 0.016 0.000 0.257 47 G HA3 0.278 4.248 3.960 0.016 0.000 0.257 47 G C -0.298 174.631 174.900 0.048 0.000 1.004 47 G CA 0.441 45.601 45.100 0.099 0.000 0.949 47 G HN 0.811 nan 8.290 nan 0.000 0.400 48 E N 0.784 120.965 120.200 -0.032 0.000 4.598 48 E HA -0.091 4.268 4.350 0.016 0.000 0.434 48 E C -0.979 175.490 176.600 -0.218 0.000 2.365 48 E CA -0.974 55.372 56.400 -0.089 0.000 2.480 48 E CB -0.089 29.575 29.700 -0.060 0.000 0.852 48 E HN 0.587 nan 8.360 nan 0.000 0.574 49 H N 2.172 121.231 119.070 -0.018 0.000 2.911 49 H HA 0.210 4.775 4.556 0.016 0.000 0.273 49 H C -1.939 173.360 175.328 -0.049 0.000 1.157 49 H CA -1.092 54.945 56.048 -0.018 0.000 1.402 49 H CB -0.208 29.537 29.762 -0.029 0.000 1.463 49 H HN 0.131 nan 8.280 nan 0.000 0.475 50 P HA -0.012 nan 4.420 nan 0.000 0.276 50 P C 0.663 177.888 177.300 -0.126 0.000 1.264 50 P CA -0.028 62.986 63.100 -0.143 0.000 0.769 50 P CB 0.528 32.098 31.700 -0.216 0.000 0.840 51 F N 3.473 123.166 119.950 -0.429 0.000 2.113 51 F HA -0.143 4.394 4.527 0.017 0.000 0.297 51 F C 0.608 176.198 175.800 -0.349 0.000 1.103 51 F CA 0.657 58.428 58.000 -0.382 0.000 1.248 51 F CB 0.188 38.917 39.000 -0.452 0.000 0.999 51 F HN 0.316 nan 8.300 nan 0.000 0.475 52 Y N -2.430 117.682 120.300 -0.312 0.000 2.705 52 Y HA 0.576 5.136 4.550 0.017 0.000 0.332 52 Y C -1.135 174.265 175.900 -0.833 0.000 1.157 52 Y CA -2.127 55.703 58.100 -0.450 0.000 1.091 52 Y CB 0.357 38.692 38.460 -0.209 0.000 1.301 52 Y HN -0.206 nan 8.280 nan 0.000 0.488 53 H N -0.409 118.494 119.070 -0.280 0.000 2.679 53 H HA 0.649 5.215 4.556 0.016 0.000 0.360 53 H C -1.326 173.779 175.328 -0.372 0.000 1.105 53 H CA -0.832 54.917 56.048 -0.499 0.000 1.196 53 H CB 2.070 31.206 29.762 -1.044 0.000 1.636 53 H HN 0.807 nan 8.280 nan 0.000 0.531 54 C N 3.224 122.516 119.300 -0.012 0.000 2.614 54 C HA 0.622 5.092 4.460 0.016 0.000 0.320 54 C C 0.092 175.208 174.990 0.210 0.000 1.200 54 C CA -0.708 58.390 59.018 0.132 0.000 1.700 54 C CB 1.263 29.102 27.740 0.165 0.000 2.275 54 C HN 0.561 nan 8.230 nan 0.000 0.492 55 L N 2.459 123.828 121.223 0.244 0.000 2.341 55 L HA 0.910 5.259 4.340 0.016 0.000 0.267 55 L C -0.483 176.522 176.870 0.225 0.000 1.009 55 L CA -0.602 54.365 54.840 0.212 0.000 0.819 55 L CB 1.780 43.940 42.059 0.167 0.000 1.323 55 L HN 0.599 nan 8.230 nan 0.000 0.425 56 V N -0.978 119.046 119.914 0.183 0.000 2.925 56 V HA 0.940 5.069 4.120 0.016 0.000 0.311 56 V C -0.564 175.603 176.094 0.121 0.000 1.104 56 V CA -0.720 61.681 62.300 0.168 0.000 0.954 56 V CB 1.736 33.636 31.823 0.128 0.000 1.022 56 V HN 0.819 nan 8.190 nan 0.000 0.427 57 A N 3.537 126.409 122.820 0.087 0.000 2.287 57 A HA 0.844 5.174 4.320 0.016 0.000 0.317 57 A C -0.206 177.394 177.584 0.027 0.000 1.220 57 A CA -0.540 51.536 52.037 0.065 0.000 0.835 57 A CB 0.670 19.661 19.000 -0.015 0.000 1.180 57 A HN 1.133 nan 8.150 nan 0.000 0.500 58 E N 1.599 121.845 120.200 0.077 0.000 2.222 58 E HA 0.618 4.978 4.350 0.016 0.000 0.267 58 E C -0.534 176.151 176.600 0.142 0.000 0.884 58 E CA -0.959 55.463 56.400 0.036 0.000 0.764 58 E CB 1.795 31.504 29.700 0.015 0.000 1.169 58 E HN 0.475 nan 8.360 nan 0.000 0.413 59 V N -0.819 119.177 119.914 0.136 0.000 2.966 59 V HA 0.619 4.748 4.120 0.016 0.000 0.317 59 V C -2.252 174.120 176.094 0.463 0.000 1.070 59 V CA -2.403 60.073 62.300 0.293 0.000 1.008 59 V CB 0.882 32.898 31.823 0.322 0.000 1.070 59 V HN 0.692 nan 8.190 nan 0.000 0.457 60 P HA 0.289 nan 4.420 nan 0.000 0.274 60 P C -0.092 177.384 177.300 0.294 0.000 1.246 60 P CA -0.386 62.941 63.100 0.378 0.000 0.795 60 P CB 1.046 32.860 31.700 0.191 0.000 1.006 61 K N 1.136 121.373 120.400 -0.271 0.000 2.071 61 K HA -0.235 4.095 4.320 0.016 0.000 0.217 61 K C 1.773 178.136 176.600 -0.395 0.000 1.054 61 K CA 2.130 57.814 56.287 -1.006 0.000 0.937 61 K CB -1.037 31.022 32.500 -0.735 0.000 0.719 61 K HN 0.482 nan 8.250 nan 0.000 0.454 62 E N -0.734 119.406 120.200 -0.100 0.000 2.333 62 E HA -0.166 4.194 4.350 0.016 0.000 0.200 62 E C 0.838 177.401 176.600 -0.061 0.000 1.010 62 E CA 1.388 57.762 56.400 -0.043 0.000 0.841 62 E CB -0.205 29.517 29.700 0.037 0.000 0.757 62 E HN 0.522 nan 8.360 nan 0.000 0.508 63 H N -2.585 116.604 119.070 0.200 0.000 2.785 63 H HA 0.165 4.728 4.556 0.013 0.000 0.268 63 H C -0.388 175.263 175.328 0.538 0.000 1.153 63 H CA -0.871 55.388 56.048 0.351 0.000 1.111 63 H CB 0.042 30.035 29.762 0.385 0.000 1.633 63 H HN 0.010 nan 8.280 nan 0.000 0.576 64 W N 2.152 123.593 121.300 0.235 0.000 2.055 64 W HA 0.071 4.739 4.660 0.013 0.000 0.356 64 W C 1.181 177.821 176.519 0.202 0.000 1.331 64 W CA -0.042 57.403 57.345 0.167 0.000 1.364 64 W CB -0.015 29.502 29.460 0.096 0.000 1.274 64 W HN 0.041 nan 8.180 nan 0.000 0.645 65 T N -1.469 113.292 114.554 0.345 0.000 2.899 65 T HA 0.252 4.612 4.350 0.016 0.000 0.284 65 T C -1.716 173.091 174.700 0.178 0.000 1.004 65 T CA -1.550 60.713 62.100 0.271 0.000 1.043 65 T CB 1.455 70.447 68.868 0.206 0.000 1.013 65 T HN 0.058 nan 8.240 nan 0.000 0.518 66 P HA -0.124 nan 4.420 nan 0.000 0.218 66 P C 0.613 177.924 177.300 0.019 0.000 1.150 66 P CA 1.171 64.318 63.100 0.079 0.000 0.841 66 P CB -0.020 31.721 31.700 0.069 0.000 0.784 67 E N -1.978 118.181 120.200 -0.068 0.000 2.437 67 E HA 0.284 4.644 4.350 0.016 0.000 0.189 67 E C 1.441 177.851 176.600 -0.317 0.000 1.054 67 E CA 0.562 56.807 56.400 -0.259 0.000 0.874 67 E CB -0.843 28.540 29.700 -0.529 0.000 1.011 67 E HN 0.141 nan 8.360 nan 0.000 0.474 68 G N 0.806 109.580 108.800 -0.043 0.000 2.184 68 G HA2 -0.363 3.607 3.960 0.016 0.000 0.264 68 G HA3 -0.363 3.607 3.960 0.016 0.000 0.264 68 G C -0.161 174.713 174.900 -0.044 0.000 0.975 68 G CA 0.250 45.463 45.100 0.188 0.000 0.642 68 G HN 0.546 nan 8.290 nan 0.000 0.536 69 H N 0.841 119.858 119.070 -0.089 0.000 2.886 69 H HA 0.380 4.945 4.556 0.015 0.000 0.329 69 H C 1.773 176.766 175.328 -0.558 0.000 1.044 69 H CA 0.357 56.229 56.048 -0.294 0.000 1.456 69 H CB 1.077 30.739 29.762 -0.167 0.000 1.464 69 H HN 0.335 nan 8.280 nan 0.000 0.573 70 S N 3.180 118.403 115.700 -0.795 0.000 2.475 70 S HA 0.080 4.560 4.470 0.016 0.000 0.224 70 S C 0.768 175.110 174.600 -0.431 0.000 1.042 70 S CA -0.226 57.363 58.200 -1.017 0.000 0.935 70 S CB 0.340 62.735 63.200 -1.342 0.000 0.801 70 S HN 0.423 nan 8.310 nan 0.000 0.509 71 I N 3.692 124.074 120.570 -0.313 0.000 2.494 71 I HA 0.097 4.277 4.170 0.016 0.000 0.289 71 I C 0.849 176.843 176.117 -0.205 0.000 1.106 71 I CA -0.298 60.886 61.300 -0.194 0.000 1.369 71 I CB 1.388 39.298 38.000 -0.149 0.000 1.410 71 I HN 0.250 nan 8.210 nan 0.000 0.523 72 V N 2.807 122.589 119.914 -0.220 0.000 3.432 72 V HA 0.605 4.735 4.120 0.016 0.000 0.298 72 V C 0.476 176.471 176.094 -0.164 0.000 1.464 72 V CA 0.149 62.276 62.300 -0.289 0.000 1.046 72 V CB 0.171 31.576 31.823 -0.697 0.000 0.887 72 V HN 0.721 nan 8.190 nan 0.000 0.441 73 G N 0.506 109.278 108.800 -0.047 0.000 2.660 73 G HA2 0.723 4.693 3.960 0.016 0.000 0.290 73 G HA3 0.723 4.693 3.960 0.016 0.000 0.290 73 G C -1.595 173.464 174.900 0.264 0.000 1.432 73 G CA -0.287 44.840 45.100 0.045 0.000 0.807 73 G HN 1.015 nan 8.290 nan 0.000 0.485 74 F N -1.285 118.694 119.950 0.049 0.000 2.770 74 F HA 0.904 5.441 4.527 0.016 0.000 0.313 74 F C -0.711 175.204 175.800 0.191 0.000 1.154 74 F CA -0.991 57.069 58.000 0.100 0.000 0.923 74 F CB 0.932 39.974 39.000 0.069 0.000 1.301 74 F HN 1.323 nan 8.300 nan 0.000 0.449 78 Y N -0.901 119.417 120.300 0.030 0.000 2.705 78 Y HA 0.826 5.387 4.550 0.017 0.000 0.332 78 Y C -2.014 173.760 175.900 -0.209 0.000 1.221 78 Y CA -2.693 55.320 58.100 -0.145 0.000 1.059 78 Y CB 0.833 39.215 38.460 -0.131 0.000 1.298 78 Y HN 0.535 nan 8.280 nan 0.000 0.459 79 F N 1.156 121.371 119.950 0.441 0.000 2.399 79 F HA 0.733 5.270 4.527 0.017 0.000 0.334 79 F C 0.663 176.638 175.800 0.292 0.000 1.097 79 F CA -0.241 57.941 58.000 0.302 0.000 1.076 79 F CB 2.009 41.146 39.000 0.229 0.000 1.162 79 F HN 0.751 nan 8.300 nan 0.000 0.495 80 T N -1.120 113.677 114.554 0.405 0.000 2.773 80 T HA 0.623 4.983 4.350 0.016 0.000 0.278 80 T C -1.746 173.124 174.700 0.284 0.000 1.011 80 T CA -0.901 61.366 62.100 0.278 0.000 1.014 80 T CB 1.784 70.759 68.868 0.178 0.000 1.293 80 T HN 0.491 nan 8.240 nan 0.000 0.554 81 Y N -0.172 120.149 120.300 0.034 0.000 2.492 81 Y HA 0.504 5.064 4.550 0.016 0.000 0.346 81 Y C -1.436 174.447 175.900 -0.029 0.000 0.997 81 Y CA -0.751 57.357 58.100 0.013 0.000 1.025 81 Y CB 2.027 40.505 38.460 0.029 0.000 1.263 81 Y HN 0.878 nan 8.280 nan 0.000 0.454 82 D N 6.924 127.168 120.400 -0.261 0.000 2.593 82 D HA 0.247 4.897 4.640 0.016 0.000 0.251 82 D C -2.147 174.100 176.300 -0.088 0.000 1.140 82 D CA -2.155 51.743 54.000 -0.169 0.000 0.855 82 D CB 2.817 43.484 40.800 -0.221 0.000 1.267 82 D HN 0.309 nan 8.370 nan 0.000 0.532 83 P HA -0.124 nan 4.420 nan 0.000 0.221 83 P C 1.239 178.826 177.300 0.478 0.000 1.145 83 P CA 0.838 64.154 63.100 0.360 0.000 0.795 83 P CB 0.187 32.178 31.700 0.485 0.000 0.775 84 W N 0.603 121.866 121.300 -0.061 0.000 2.480 84 W HA 0.114 4.784 4.660 0.017 0.000 0.299 84 W C 2.180 178.652 176.519 -0.079 0.000 1.187 84 W CA 0.348 57.666 57.345 -0.046 0.000 1.347 84 W CB 0.045 29.490 29.460 -0.024 0.000 1.121 84 W HN -0.144 nan 8.180 nan 0.000 0.533 85 I N -2.419 118.218 120.570 0.112 0.000 4.154 85 I HA 0.524 4.704 4.170 0.016 0.000 0.334 85 I C 0.873 176.882 176.117 -0.179 0.000 1.371 85 I CA 0.499 61.787 61.300 -0.019 0.000 1.110 85 I CB -0.109 37.889 38.000 -0.003 0.000 1.085 85 I HN 0.062 nan 8.210 nan 0.000 0.398 86 G N 2.500 111.054 108.800 -0.411 0.000 2.499 86 G HA2 -0.256 3.714 3.960 0.016 0.000 0.232 86 G HA3 -0.256 3.714 3.960 0.016 0.000 0.232 86 G C -0.323 174.057 174.900 -0.867 0.000 1.251 86 G CA -0.093 44.461 45.100 -0.910 0.000 0.917 86 G HN 0.456 nan 8.290 nan 0.000 0.580 87 K N 0.737 120.865 120.400 -0.453 0.000 2.453 87 K HA 0.306 4.636 4.320 0.016 0.000 0.280 87 K C 0.172 176.749 176.600 -0.037 0.000 1.045 87 K CA 0.371 56.625 56.287 -0.056 0.000 1.059 87 K CB -0.399 32.143 32.500 0.069 0.000 0.901 87 K HN 0.413 nan 8.250 nan 0.000 0.475 88 L N 4.856 126.101 121.223 0.037 0.000 2.333 88 L HA 0.513 4.863 4.340 0.016 0.000 0.269 88 L C -0.257 176.727 176.870 0.191 0.000 1.010 88 L CA -1.198 53.649 54.840 0.012 0.000 0.818 88 L CB 1.544 43.493 42.059 -0.184 0.000 1.306 88 L HN 0.535 nan 8.230 nan 0.000 0.430 89 L N 1.491 122.784 121.223 0.117 0.000 2.289 89 L HA 0.419 4.769 4.340 0.016 0.000 0.285 89 L C -1.411 175.448 176.870 -0.018 0.000 1.049 89 L CA -0.359 54.521 54.840 0.066 0.000 0.804 89 L CB 1.151 43.186 42.059 -0.040 0.000 1.195 89 L HN 0.484 nan 8.230 nan 0.000 0.428 90 Y N 5.553 125.740 120.300 -0.188 0.000 2.328 90 Y HA 0.441 5.002 4.550 0.018 0.000 0.337 90 Y C -0.900 174.776 175.900 -0.373 0.000 0.966 90 Y CA -0.808 57.141 58.100 -0.252 0.000 1.136 90 Y CB 1.661 39.936 38.460 -0.308 0.000 1.170 90 Y HN 0.556 nan 8.280 nan 0.000 0.470 91 L N 6.383 127.236 121.223 -0.616 0.000 2.268 91 L HA 0.338 4.688 4.340 0.016 0.000 0.289 91 L C 0.719 177.359 176.870 -0.383 0.000 1.064 91 L CA 0.205 54.795 54.840 -0.416 0.000 0.824 91 L CB 0.831 42.654 42.059 -0.394 0.000 1.202 91 L HN 0.835 nan 8.230 nan 0.000 0.433 92 E N 2.587 122.663 120.200 -0.207 0.000 2.051 92 E HA 0.031 4.391 4.350 0.016 0.000 0.189 92 E C -0.481 176.120 176.600 0.002 0.000 0.979 92 E CA 1.274 57.677 56.400 0.005 0.000 0.803 92 E CB 0.373 30.107 29.700 0.057 0.000 0.761 92 E HN 0.701 nan 8.360 nan 0.000 0.451 93 D N -1.155 119.199 120.400 -0.077 0.000 2.732 93 D HA 0.260 4.910 4.640 0.016 0.000 0.229 93 D C -1.404 174.740 176.300 -0.260 0.000 1.152 93 D CA -0.512 53.422 54.000 -0.109 0.000 0.854 93 D CB 1.715 42.495 40.800 -0.033 0.000 1.590 93 D HN 0.008 nan 8.370 nan 0.000 0.468 94 F N 2.824 122.519 119.950 -0.425 0.000 2.630 94 F HA 0.582 5.119 4.527 0.017 0.000 0.325 94 F C -2.385 173.240 175.800 -0.292 0.000 1.184 94 F CA -1.256 56.468 58.000 -0.460 0.000 1.011 94 F CB 1.062 39.878 39.000 -0.307 0.000 1.268 94 F HN 0.255 nan 8.300 nan 0.000 0.480 95 F N 6.163 125.783 119.950 -0.551 0.000 2.628 95 F HA 0.800 5.340 4.527 0.021 0.000 0.309 95 F C -1.991 173.584 175.800 -0.375 0.000 1.108 95 F CA -0.539 57.187 58.000 -0.456 0.000 0.971 95 F CB 1.567 40.508 39.000 -0.099 0.000 1.279 95 F HN 0.362 nan 8.300 nan 0.000 0.441 99 D N 0.630 120.897 120.400 -0.222 0.000 2.264 99 D HA 0.059 4.709 4.640 0.016 0.000 0.208 99 D C 0.605 176.444 176.300 -0.769 0.000 0.966 99 D CA 1.055 54.815 54.000 -0.400 0.000 0.864 99 D CB -0.168 40.389 40.800 -0.406 0.000 0.933 99 D HN 0.585 nan 8.370 nan 0.000 0.499 100 Y N 0.356 120.349 120.300 -0.511 0.000 2.468 100 Y HA 0.224 4.787 4.550 0.021 0.000 0.268 100 Y C 0.974 176.103 175.900 -1.285 0.000 1.177 100 Y CA -0.292 57.255 58.100 -0.921 0.000 1.265 100 Y CB 0.179 38.428 38.460 -0.352 0.000 1.103 100 Y HN -0.294 nan 8.280 nan 0.000 0.522 101 R N -0.625 119.330 120.500 -0.909 0.000 2.583 101 R HA 0.442 4.791 4.340 0.016 0.000 0.268 101 R C 1.348 177.257 176.300 -0.651 0.000 1.101 101 R CA 0.354 56.028 56.100 -0.710 0.000 1.180 101 R CB 0.173 30.152 30.300 -0.534 0.000 1.128 101 R HN 0.323 nan 8.270 nan 0.000 0.568 102 G N 0.197 108.791 108.800 -0.342 0.000 2.175 102 G HA2 -0.265 3.705 3.960 0.016 0.000 0.265 102 G HA3 -0.265 3.705 3.960 0.016 0.000 0.265 102 G C 0.385 175.382 174.900 0.160 0.000 0.979 102 G CA 0.298 45.343 45.100 -0.092 0.000 0.663 102 G HN 0.470 nan 8.290 nan 0.000 0.533 103 F N 0.097 120.004 119.950 -0.072 0.000 2.569 103 F HA 0.370 4.901 4.527 0.006 0.000 0.295 103 F C 2.305 178.139 175.800 0.057 0.000 1.115 103 F CA 0.952 58.949 58.000 -0.006 0.000 1.450 103 F CB -0.254 38.726 39.000 -0.034 0.000 1.107 103 F HN 0.918 nan 8.300 nan 0.000 0.563 104 G N -0.153 108.739 108.800 0.153 0.000 2.192 104 G HA2 -0.233 3.737 3.960 0.016 0.000 0.193 104 G HA3 -0.233 3.737 3.960 0.016 0.000 0.193 104 G C 1.271 176.161 174.900 -0.017 0.000 0.999 104 G CA 0.265 45.459 45.100 0.157 0.000 0.659 104 G HN 0.303 nan 8.290 nan 0.000 0.503 105 I N 1.230 121.548 120.570 -0.421 0.000 2.127 105 I HA -0.085 4.095 4.170 0.016 0.000 0.241 105 I C 2.999 178.955 176.117 -0.269 0.000 1.075 105 I CA 1.909 62.744 61.300 -0.774 0.000 1.334 105 I CB -0.558 36.991 38.000 -0.752 0.000 1.040 105 I HN 0.265 nan 8.210 nan 0.000 0.405 106 G N -0.077 108.586 108.800 -0.229 0.000 2.442 106 G HA2 -0.236 3.734 3.960 0.016 0.000 0.219 106 G HA3 -0.236 3.734 3.960 0.016 0.000 0.219 106 G C 1.768 176.878 174.900 0.350 0.000 1.141 106 G CA 0.995 46.068 45.100 -0.046 0.000 0.763 106 G HN 0.347 nan 8.290 nan 0.000 0.554 107 S N 0.156 116.039 115.700 0.305 0.000 2.382 107 S HA -0.067 4.413 4.470 0.016 0.000 0.228 107 S C 2.255 176.969 174.600 0.191 0.000 1.027 107 S CA 1.040 59.417 58.200 0.295 0.000 0.991 107 S CB -0.147 63.184 63.200 0.218 0.000 0.823 107 S HN 0.339 nan 8.310 nan 0.000 0.469 108 E N 0.982 121.298 120.200 0.193 0.000 2.106 108 E HA -0.038 4.322 4.350 0.016 0.000 0.192 108 E C 1.981 178.657 176.600 0.126 0.000 0.984 108 E CA 0.695 57.214 56.400 0.198 0.000 0.806 108 E CB -0.252 29.669 29.700 0.368 0.000 0.750 108 E HN 0.519 nan 8.360 nan 0.000 0.458 109 I N 0.684 121.328 120.570 0.123 0.000 2.252 109 I HA -0.243 3.937 4.170 0.016 0.000 0.245 109 I C 2.507 178.568 176.117 -0.093 0.000 1.102 109 I CA 0.696 62.024 61.300 0.047 0.000 1.385 109 I CB -0.205 37.888 38.000 0.155 0.000 1.064 109 I HN 0.087 nan 8.210 nan 0.000 0.414 110 L N 0.818 122.002 121.223 -0.065 0.000 2.201 110 L HA -0.215 4.135 4.340 0.016 0.000 0.212 110 L C 2.622 179.434 176.870 -0.096 0.000 1.105 110 L CA 1.354 56.102 54.840 -0.153 0.000 0.775 110 L CB -0.384 41.649 42.059 -0.043 0.000 0.913 110 L HN 0.289 nan 8.230 nan 0.000 0.440 111 K N 0.176 120.561 120.400 -0.025 0.000 2.025 111 K HA -0.227 4.103 4.320 0.016 0.000 0.207 111 K C 1.946 178.524 176.600 -0.037 0.000 1.049 111 K CA 1.529 57.805 56.287 -0.018 0.000 0.933 111 K CB -0.044 32.471 32.500 0.025 0.000 0.714 111 K HN 0.156 nan 8.250 nan 0.000 0.438 112 N N 1.275 119.956 118.700 -0.031 0.000 2.120 112 N HA -0.142 4.608 4.740 0.016 0.000 0.188 112 N C 1.819 177.261 175.510 -0.113 0.000 1.024 112 N CA 1.217 54.242 53.050 -0.040 0.000 0.852 112 N CB -0.228 38.255 38.487 -0.006 0.000 1.003 112 N HN 0.217 nan 8.380 nan 0.000 0.424 113 L N -0.023 121.086 121.223 -0.191 0.000 2.083 113 L HA -0.117 4.233 4.340 0.016 0.000 0.209 113 L C 2.245 178.978 176.870 -0.228 0.000 1.083 113 L CA 1.000 55.650 54.840 -0.318 0.000 0.752 113 L CB -0.412 41.407 42.059 -0.400 0.000 0.899 113 L HN 0.131 nan 8.230 nan 0.000 0.433 114 S N -0.721 114.890 115.700 -0.149 0.000 2.383 114 S HA -0.206 4.274 4.470 0.016 0.000 0.227 114 S C 1.901 176.461 174.600 -0.067 0.000 1.026 114 S CA 1.121 59.263 58.200 -0.095 0.000 0.981 114 S CB -0.160 63.000 63.200 -0.067 0.000 0.818 114 S HN 0.477 nan 8.310 nan 0.000 0.472 115 Q N 0.329 120.093 119.800 -0.061 0.000 2.123 115 Q HA 0.002 4.352 4.340 0.016 0.000 0.199 115 Q C 2.248 178.229 176.000 -0.031 0.000 0.966 115 Q CA 0.959 56.742 55.803 -0.034 0.000 0.845 115 Q CB -0.276 28.451 28.738 -0.019 0.000 0.907 115 Q HN 0.341 nan 8.270 nan 0.000 0.439 116 V N 1.470 121.347 119.914 -0.061 0.000 2.343 116 V HA -0.215 3.915 4.120 0.016 0.000 0.247 116 V C 1.376 177.478 176.094 0.013 0.000 1.051 116 V CA 1.226 63.505 62.300 -0.035 0.000 1.036 116 V CB -0.882 30.845 31.823 -0.159 0.000 0.654 116 V HN 0.355 nan 8.190 nan 0.000 0.451 120 C N 2.721 122.001 119.300 -0.033 0.000 2.578 120 C HA 0.363 4.832 4.460 0.016 0.000 0.285 120 C C 0.458 175.387 174.990 -0.101 0.000 1.297 120 C CA -0.058 58.890 59.018 -0.117 0.000 1.690 120 C CB -1.483 26.108 27.740 -0.249 0.000 1.773 120 C HN 0.473 nan 8.230 nan 0.000 0.594 121 R N -0.941 119.532 120.500 -0.046 0.000 3.264 121 R HA -0.187 4.163 4.340 0.016 0.000 0.251 121 R C -0.451 175.834 176.300 -0.026 0.000 0.971 121 R CA 0.154 56.235 56.100 -0.032 0.000 0.658 121 R CB -2.453 27.827 30.300 -0.033 0.000 1.095 121 R HN 0.545 nan 8.270 nan 0.000 0.443 122 C N -0.328 118.971 119.300 -0.002 0.000 2.388 122 C HA 0.246 4.716 4.460 0.016 0.000 0.362 122 C C 1.919 176.906 174.990 -0.004 0.000 1.266 122 C CA -0.522 58.507 59.018 0.018 0.000 2.028 122 C CB 1.712 29.505 27.740 0.090 0.000 2.440 122 C HN 0.549 nan 8.230 nan 0.000 0.547 123 S N 0.786 116.471 115.700 -0.025 0.000 2.528 123 S HA 0.067 4.547 4.470 0.016 0.000 0.219 123 S C 0.675 175.271 174.600 -0.008 0.000 0.985 123 S CA 0.528 58.715 58.200 -0.021 0.000 0.914 123 S CB -0.002 63.178 63.200 -0.032 0.000 0.776 123 S HN 0.868 nan 8.310 nan 0.000 0.526 127 F N -0.916 118.719 119.950 -0.525 0.000 2.770 127 F HA 0.639 5.177 4.527 0.017 0.000 0.313 127 F C -2.120 173.492 175.800 -0.313 0.000 1.154 127 F CA -1.186 56.439 58.000 -0.625 0.000 0.923 127 F CB 0.917 39.573 39.000 -0.573 0.000 1.301 127 F HN 0.327 nan 8.300 nan 0.000 0.449 128 L N 2.155 123.398 121.223 0.033 0.000 2.334 128 L HA 0.919 5.269 4.340 0.016 0.000 0.272 128 L C -0.825 176.115 176.870 0.117 0.000 1.020 128 L CA -1.332 53.535 54.840 0.045 0.000 0.812 128 L CB 1.923 44.035 42.059 0.090 0.000 1.264 128 L HN 0.595 nan 8.230 nan 0.000 0.439 129 V N 0.981 120.931 119.914 0.062 0.000 2.760 129 V HA 0.554 4.684 4.120 0.016 0.000 0.309 129 V C -0.021 176.026 176.094 -0.078 0.000 1.077 129 V CA -0.916 61.434 62.300 0.082 0.000 0.910 129 V CB 1.898 33.833 31.823 0.186 0.000 1.008 129 V HN 0.862 nan 8.190 nan 0.000 0.424 130 A N 1.964 124.666 122.820 -0.195 0.000 2.477 130 A HA 0.310 4.640 4.320 0.016 0.000 0.246 130 A C 1.180 178.386 177.584 -0.631 0.000 1.078 130 A CA 0.200 51.879 52.037 -0.596 0.000 0.770 130 A CB 0.048 18.507 19.000 -0.902 0.000 1.011 130 A HN 1.056 nan 8.150 nan 0.000 0.494 131 E N 1.059 120.869 120.200 -0.650 0.000 2.114 131 E HA -0.237 4.123 4.350 0.016 0.000 0.199 131 E C 1.211 177.738 176.600 -0.121 0.000 1.008 131 E CA 2.679 58.917 56.400 -0.270 0.000 0.810 131 E CB -0.171 29.480 29.700 -0.082 0.000 0.739 131 E HN 0.944 nan 8.360 nan 0.000 0.456 132 W N -0.512 120.839 121.300 0.084 0.000 3.290 132 W HA 0.225 4.894 4.660 0.014 0.000 0.287 132 W C 0.320 176.895 176.519 0.094 0.000 1.288 132 W CA -0.437 56.953 57.345 0.075 0.000 1.725 132 W CB -0.879 28.616 29.460 0.060 0.000 1.103 132 W HN -0.148 nan 8.180 nan 0.000 0.670 133 N N 2.125 120.793 118.700 -0.053 0.000 3.254 133 N HA -0.087 4.663 4.740 0.016 0.000 0.308 133 N C 1.474 177.058 175.510 0.123 0.000 1.281 133 N CA -0.090 53.028 53.050 0.113 0.000 1.212 133 N CB 0.137 38.662 38.487 0.064 0.000 1.478 133 N HN 0.074 nan 8.380 nan 0.000 0.548 134 E N 1.164 121.449 120.200 0.142 0.000 2.086 134 E HA -0.192 4.168 4.350 0.016 0.000 0.200 134 E C -0.856 175.799 176.600 0.091 0.000 1.012 134 E CA 1.602 58.069 56.400 0.111 0.000 0.812 134 E CB -0.841 28.924 29.700 0.109 0.000 0.743 134 E HN 0.577 nan 8.360 nan 0.000 0.453 135 P HA -0.080 nan 4.420 nan 0.000 0.215 135 P C 1.529 178.833 177.300 0.006 0.000 1.157 135 P CA 1.630 64.750 63.100 0.032 0.000 0.874 135 P CB -0.029 31.675 31.700 0.008 0.000 0.790 136 S N -1.159 114.532 115.700 -0.015 0.000 2.406 136 S HA -0.027 4.453 4.470 0.016 0.000 0.228 136 S C 1.871 176.529 174.600 0.096 0.000 1.020 136 S CA 0.726 58.871 58.200 -0.091 0.000 0.965 136 S CB -0.968 62.164 63.200 -0.113 0.000 0.798 136 S HN 0.094 nan 8.310 nan 0.000 0.488 137 I N 2.288 122.964 120.570 0.178 0.000 2.264 137 I HA -0.221 3.959 4.170 0.016 0.000 0.248 137 I C 1.919 178.159 176.117 0.206 0.000 1.111 137 I CA 0.944 62.389 61.300 0.241 0.000 1.382 137 I CB -0.412 37.676 38.000 0.147 0.000 1.060 137 I HN 0.275 nan 8.210 nan 0.000 0.418 138 N N 0.682 119.464 118.700 0.136 0.000 2.207 138 N HA -0.141 4.609 4.740 0.016 0.000 0.182 138 N C 1.778 177.347 175.510 0.098 0.000 1.020 138 N CA 0.996 54.109 53.050 0.104 0.000 0.858 138 N CB -0.523 38.010 38.487 0.077 0.000 0.991 138 N HN 0.285 nan 8.380 nan 0.000 0.427 139 F N 1.215 121.116 119.950 -0.082 0.000 2.120 139 F HA -0.279 4.255 4.527 0.011 0.000 0.300 139 F C 1.848 177.601 175.800 -0.080 0.000 1.095 139 F CA 1.538 59.447 58.000 -0.152 0.000 1.249 139 F CB -0.235 38.568 39.000 -0.329 0.000 0.995 139 F HN -0.047 nan 8.300 nan 0.000 0.480 140 Y N 0.668 121.010 120.300 0.070 0.000 2.184 140 Y HA -0.080 4.482 4.550 0.020 0.000 0.290 140 Y C 2.407 178.294 175.900 -0.022 0.000 1.129 140 Y CA 1.325 59.426 58.100 0.003 0.000 1.144 140 Y CB -0.906 37.691 38.460 0.228 0.000 0.995 140 Y HN -0.042 nan 8.280 nan 0.000 0.513 141 K N -0.031 120.481 120.400 0.185 0.000 2.097 141 K HA -0.191 4.139 4.320 0.016 0.000 0.206 141 K C 2.061 178.672 176.600 0.017 0.000 1.049 141 K CA 1.299 57.640 56.287 0.090 0.000 0.933 141 K CB -0.209 32.340 32.500 0.081 0.000 0.717 141 K HN 0.092 nan 8.250 nan 0.000 0.442 142 R N 0.783 121.267 120.500 -0.026 0.000 2.241 142 R HA -0.035 4.314 4.340 0.016 0.000 0.224 142 R C 1.036 177.277 176.300 -0.100 0.000 1.101 142 R CA 1.013 57.074 56.100 -0.065 0.000 0.995 142 R CB 0.007 30.254 30.300 -0.088 0.000 0.870 142 R HN 0.086 nan 8.270 nan 0.000 0.463 143 R N -1.211 119.216 120.500 -0.121 0.000 2.633 143 R HA 0.255 4.605 4.340 0.016 0.000 0.348 143 R C 0.271 176.546 176.300 -0.041 0.000 1.100 143 R CA 0.466 56.495 56.100 -0.118 0.000 1.068 143 R CB 0.921 31.084 30.300 -0.228 0.000 1.351 143 R HN 0.255 nan 8.270 nan 0.000 0.575 144 G N 0.296 109.086 108.800 -0.016 0.000 2.141 144 G HA2 -0.301 3.669 3.960 0.016 0.000 0.242 144 G HA3 -0.301 3.669 3.960 0.016 0.000 0.242 144 G C 0.225 175.134 174.900 0.014 0.000 0.982 144 G CA 0.002 45.101 45.100 -0.001 0.000 0.662 144 G HN 0.502 nan 8.290 nan 0.000 0.527 145 A N -0.101 122.749 122.820 0.050 0.000 2.351 145 A HA 0.844 5.173 4.320 0.016 0.000 0.257 145 A C 0.759 178.339 177.584 -0.007 0.000 1.087 145 A CA 0.850 52.912 52.037 0.042 0.000 0.798 145 A CB 0.752 19.853 19.000 0.169 0.000 1.033 145 A HN 1.992 nan 8.150 nan 0.000 0.488 146 S N 0.376 116.029 115.700 -0.078 0.000 2.568 146 S HA 0.505 4.985 4.470 0.016 0.000 0.293 146 S C -1.051 173.472 174.600 -0.129 0.000 1.089 146 S CA -0.713 57.441 58.200 -0.076 0.000 0.945 146 S CB 1.751 64.909 63.200 -0.070 0.000 1.077 146 S HN 0.646 nan 8.310 nan 0.000 0.485 147 D N 1.913 122.262 120.400 -0.086 0.000 2.422 147 D HA 0.220 4.870 4.640 0.016 0.000 0.227 147 D C 0.941 177.189 176.300 -0.086 0.000 1.190 147 D CA -0.478 53.464 54.000 -0.095 0.000 0.905 147 D CB 0.060 40.833 40.800 -0.044 0.000 1.034 147 D HN 0.604 nan 8.370 nan 0.000 0.507 148 L N 2.300 123.450 121.223 -0.122 0.000 2.191 148 L HA -0.158 4.192 4.340 0.016 0.000 0.212 148 L C 2.209 179.107 176.870 0.046 0.000 1.103 148 L CA 0.642 55.464 54.840 -0.031 0.000 0.769 148 L CB -0.100 41.928 42.059 -0.051 0.000 0.908 148 L HN 0.297 nan 8.230 nan 0.000 0.438 149 S N -1.190 114.518 115.700 0.013 0.000 2.428 149 S HA -0.108 4.372 4.470 0.016 0.000 0.230 149 S C 2.132 176.720 174.600 -0.020 0.000 1.014 149 S CA 1.213 59.431 58.200 0.030 0.000 0.957 149 S CB 0.110 63.323 63.200 0.022 0.000 0.784 149 S HN 0.395 nan 8.310 nan 0.000 0.499 150 S N 1.375 117.056 115.700 -0.030 0.000 2.371 150 S HA 0.034 4.514 4.470 0.016 0.000 0.219 150 S C 1.816 176.383 174.600 -0.055 0.000 1.040 150 S CA 0.467 58.645 58.200 -0.037 0.000 0.958 150 S CB -0.196 62.989 63.200 -0.025 0.000 0.860 150 S HN 0.519 nan 8.310 nan 0.000 0.487 151 E N 1.242 121.412 120.200 -0.050 0.000 2.051 151 E HA -0.125 4.234 4.350 0.016 0.000 0.192 151 E C 1.243 177.788 176.600 -0.092 0.000 0.991 151 E CA 1.049 57.416 56.400 -0.055 0.000 0.799 151 E CB -0.076 29.602 29.700 -0.037 0.000 0.748 151 E HN 0.549 nan 8.360 nan 0.000 0.449 152 E N -0.910 119.213 120.200 -0.127 0.000 2.538 152 E HA 0.155 4.515 4.350 0.016 0.000 0.207 152 E C 0.569 176.822 176.600 -0.578 0.000 1.002 152 E CA 0.204 56.425 56.400 -0.297 0.000 0.952 152 E CB 1.250 30.832 29.700 -0.196 0.000 1.031 152 E HN 0.319 nan 8.360 nan 0.000 0.476 153 G N 1.647 110.241 108.800 -0.343 0.000 2.168 153 G HA2 -0.279 3.691 3.960 0.016 0.000 0.257 153 G HA3 -0.279 3.691 3.960 0.016 0.000 0.257 153 G C -0.291 174.436 174.900 -0.288 0.000 0.997 153 G CA 0.091 45.010 45.100 -0.301 0.000 0.708 153 G HN 0.279 nan 8.290 nan 0.000 0.520 154 W N 0.089 121.378 121.300 -0.019 0.000 2.216 154 W HA 0.652 5.321 4.660 0.016 0.000 0.326 154 W C 0.906 177.446 176.519 0.035 0.000 1.319 154 W CA -0.734 56.610 57.345 -0.000 0.000 1.213 154 W CB 0.597 30.039 29.460 -0.030 0.000 1.171 154 W HN -0.043 nan 8.180 nan 0.000 0.557 155 R N 3.152 123.883 120.500 0.384 0.000 2.513 155 R HA 0.331 4.681 4.340 0.016 0.000 0.301 155 R C -1.172 175.352 176.300 0.375 0.000 0.968 155 R CA -1.493 54.789 56.100 0.304 0.000 0.872 155 R CB 1.593 32.087 30.300 0.323 0.000 1.177 155 R HN 0.426 nan 8.270 nan 0.000 0.444 156 L N 3.393 124.747 121.223 0.218 0.000 2.361 156 L HA 0.368 4.717 4.340 0.016 0.000 0.278 156 L C -1.088 175.889 176.870 0.178 0.000 1.113 156 L CA 0.403 55.359 54.840 0.194 0.000 0.849 156 L CB -0.094 42.028 42.059 0.105 0.000 1.155 156 L HN 0.363 nan 8.230 nan 0.000 0.452 157 F N 4.519 124.496 119.950 0.045 0.000 2.556 157 F HA 0.666 5.203 4.527 0.016 0.000 0.327 157 F C -0.076 175.742 175.800 0.030 0.000 1.059 157 F CA -0.508 57.514 58.000 0.036 0.000 0.953 157 F CB 1.732 40.752 39.000 0.033 0.000 1.227 157 F HN 0.503 nan 8.300 nan 0.000 0.478 158 K N 1.653 122.162 120.400 0.183 0.000 2.502 158 K HA 0.802 5.131 4.320 0.016 0.000 0.257 158 K C -1.830 174.847 176.600 0.129 0.000 0.938 158 K CA -0.701 55.661 56.287 0.126 0.000 0.819 158 K CB 2.573 35.120 32.500 0.078 0.000 1.333 158 K HN 0.605 nan 8.250 nan 0.000 0.434 159 I N 2.503 123.147 120.570 0.124 0.000 2.468 159 I HA 0.180 4.360 4.170 0.016 0.000 0.284 159 I C -0.874 175.344 176.117 0.168 0.000 1.038 159 I CA -0.840 60.546 61.300 0.144 0.000 1.083 159 I CB 1.789 39.864 38.000 0.125 0.000 1.223 159 I HN 0.659 nan 8.210 nan 0.000 0.443 160 D N 4.783 125.318 120.400 0.226 0.000 2.371 160 D HA 0.060 4.709 4.640 0.016 0.000 0.242 160 D C 1.129 177.504 176.300 0.125 0.000 1.218 160 D CA -0.141 53.958 54.000 0.165 0.000 0.945 160 D CB 1.154 42.048 40.800 0.156 0.000 1.137 160 D HN 0.400 nan 8.370 nan 0.000 0.464 161 K N 0.740 121.169 120.400 0.049 0.000 2.077 161 K HA -0.279 4.051 4.320 0.016 0.000 0.213 161 K C 1.770 178.339 176.600 -0.051 0.000 1.051 161 K CA 2.147 58.438 56.287 0.006 0.000 0.929 161 K CB 0.008 32.505 32.500 -0.006 0.000 0.715 161 K HN 0.566 nan 8.250 nan 0.000 0.451 162 E N -0.946 119.162 120.200 -0.153 0.000 2.160 162 E HA -0.243 4.117 4.350 0.016 0.000 0.195 162 E C 1.591 177.991 176.600 -0.333 0.000 0.991 162 E CA 1.455 57.683 56.400 -0.286 0.000 0.810 162 E CB -0.416 29.031 29.700 -0.422 0.000 0.742 162 E HN 0.478 nan 8.360 nan 0.000 0.466 163 Y N 0.789 121.101 120.300 0.020 0.000 2.420 163 Y HA 0.121 4.681 4.550 0.016 0.000 0.292 163 Y C 2.139 178.051 175.900 0.020 0.000 1.119 163 Y CA 0.450 58.563 58.100 0.022 0.000 1.229 163 Y CB -0.075 38.403 38.460 0.030 0.000 1.026 163 Y HN -0.010 nan 8.280 nan 0.000 0.554 164 L N -1.192 120.105 121.223 0.123 0.000 2.056 164 L HA -0.199 4.150 4.340 0.016 0.000 0.207 164 L C 2.222 179.117 176.870 0.042 0.000 1.078 164 L CA 0.643 55.531 54.840 0.080 0.000 0.749 164 L CB -0.544 41.551 42.059 0.059 0.000 0.901 164 L HN 0.219 nan 8.230 nan 0.000 0.433 165 L N 0.190 121.419 121.223 0.011 0.000 2.042 165 L HA -0.130 4.220 4.340 0.016 0.000 0.210 165 L C 1.572 178.445 176.870 0.004 0.000 1.076 165 L CA 1.531 56.367 54.840 -0.005 0.000 0.749 165 L CB -0.625 41.415 42.059 -0.032 0.000 0.893 165 L HN 0.115 nan 8.230 nan 0.000 0.432 169 T N -1.822 112.738 114.554 0.010 0.000 3.057 169 T HA 0.141 4.501 4.350 0.016 0.000 0.254 169 T C 1.329 176.035 174.700 0.010 0.000 1.094 169 T CA 1.135 63.239 62.100 0.006 0.000 1.088 169 T CB 0.003 68.873 68.868 0.002 0.000 0.934 169 T HN 0.390 nan 8.240 nan 0.000 0.497 170 E N 1.702 121.911 120.200 0.015 0.000 2.058 170 E HA -0.103 4.256 4.350 0.016 0.000 0.194 170 E C 0.816 177.424 176.600 0.013 0.000 0.997 170 E CA 1.400 57.811 56.400 0.017 0.000 0.801 170 E CB -0.269 29.446 29.700 0.024 0.000 0.746 170 E HN 0.916 nan 8.360 nan 0.000 0.450 171 E N 0.000 120.207 120.200 0.012 0.000 2.725 171 E HA 0.000 4.360 4.350 0.016 0.000 0.291 171 E CA 0.000 56.405 56.400 0.009 0.000 0.976 171 E CB 0.000 29.704 29.700 0.006 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440