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 4gal_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNVPHKSSLP EGIRPGTVLR IRGLVPPNAS RFHVNLLCGE EQGSDAALHF DATA SEQUENCE NPRLDTSEVV FNSKEQGSWG REERGPGVPF QRGQPFEVLI IASDDGFKAV DATA SEQUENCE VGDAQYHHFR HRLPLARVRL VEVGGDVQLD SVRIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 N N 4.038 122.749 118.700 0.019 0.000 3.194 2 N HA 0.310 5.050 4.740 0.001 0.000 0.271 2 N C -0.863 174.668 175.510 0.035 0.000 1.308 2 N CA -0.228 52.840 53.050 0.028 0.000 1.042 2 N CB 0.309 38.820 38.487 0.040 0.000 1.310 2 N HN 0.362 nan 8.380 nan 0.000 0.502 3 V N 3.097 123.027 119.914 0.028 0.000 2.406 3 V HA 0.430 4.550 4.120 0.001 0.000 0.272 3 V C -1.759 174.357 176.094 0.036 0.000 1.043 3 V CA -1.458 60.858 62.300 0.027 0.000 0.915 3 V CB 0.745 32.577 31.823 0.015 0.000 0.988 3 V HN 0.431 nan 8.190 nan 0.000 0.466 4 P HA 0.206 nan 4.420 nan 0.000 0.272 4 P C -0.550 176.783 177.300 0.056 0.000 1.223 4 P CA -0.279 62.854 63.100 0.054 0.000 0.784 4 P CB 0.311 32.057 31.700 0.077 0.000 0.923 5 H N 1.207 120.264 119.070 -0.022 0.000 2.683 5 H HA 0.329 4.885 4.556 0.000 0.000 0.339 5 H C -0.409 174.912 175.328 -0.012 0.000 1.081 5 H CA 0.175 56.211 56.048 -0.021 0.000 1.432 5 H CB 0.490 30.233 29.762 -0.032 0.000 1.462 5 H HN 0.150 nan 8.280 nan 0.000 0.557 6 K N 3.511 123.599 120.400 -0.520 0.000 2.345 6 K HA 0.425 4.746 4.320 0.001 0.000 0.255 6 K C -1.238 175.104 176.600 -0.430 0.000 0.934 6 K CA -0.866 55.236 56.287 -0.308 0.000 0.801 6 K CB 2.043 34.451 32.500 -0.153 0.000 1.137 6 K HN 0.500 nan 8.250 nan 0.000 0.424 7 S N 0.888 116.487 115.700 -0.168 0.000 2.614 7 S HA 0.308 4.779 4.470 0.001 0.000 0.288 7 S C -0.830 173.759 174.600 -0.019 0.000 1.137 7 S CA -0.577 57.584 58.200 -0.064 0.000 0.992 7 S CB 1.707 64.970 63.200 0.105 0.000 1.026 7 S HN 0.492 nan 8.310 nan 0.000 0.486 8 S N 2.424 118.110 115.700 -0.023 0.000 2.580 8 S HA 0.445 4.916 4.470 0.001 0.000 0.274 8 S C -0.357 174.246 174.600 0.005 0.000 1.329 8 S CA -0.387 57.808 58.200 -0.008 0.000 1.036 8 S CB 0.201 63.394 63.200 -0.012 0.000 0.919 8 S HN 0.543 nan 8.310 nan 0.000 0.515 9 L N 4.954 126.185 121.223 0.013 0.000 2.335 9 L HA 0.300 4.640 4.340 0.001 0.000 0.268 9 L C -1.743 175.138 176.870 0.019 0.000 1.037 9 L CA -1.663 53.189 54.840 0.021 0.000 0.895 9 L CB 1.167 43.247 42.059 0.034 0.000 1.266 9 L HN 0.483 nan 8.230 nan 0.000 0.439 10 P HA -0.209 nan 4.420 nan 0.000 0.213 10 P C 0.876 178.186 177.300 0.018 0.000 1.170 10 P CA 1.082 64.190 63.100 0.013 0.000 0.902 10 P CB 0.394 32.100 31.700 0.011 0.000 0.789 11 E N -0.813 119.401 120.200 0.023 0.000 2.368 11 E HA 0.299 4.649 4.350 0.001 0.000 0.188 11 E C 0.905 177.523 176.600 0.031 0.000 1.061 11 E CA 0.188 56.603 56.400 0.026 0.000 0.933 11 E CB -0.869 28.848 29.700 0.028 0.000 1.091 11 E HN 0.198 nan 8.360 nan 0.000 0.458 12 G N 0.762 109.581 108.800 0.033 0.000 2.601 12 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 12 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 12 G C -0.036 174.898 174.900 0.056 0.000 1.289 12 G CA -0.005 45.120 45.100 0.042 0.000 0.920 12 G HN 0.580 nan 8.290 nan 0.000 0.571 13 I N -1.273 119.339 120.570 0.070 0.000 2.730 13 I HA 0.950 5.121 4.170 0.001 0.000 0.298 13 I C -0.224 175.938 176.117 0.076 0.000 1.089 13 I CA -1.370 59.986 61.300 0.093 0.000 1.041 13 I CB 2.048 40.136 38.000 0.147 0.000 1.235 13 I HN 0.989 nan 8.210 nan 0.000 0.423 14 R N 3.610 124.157 120.500 0.077 0.000 2.817 14 R HA 0.570 4.911 4.340 0.001 0.000 0.268 14 R C -2.955 173.387 176.300 0.070 0.000 1.027 14 R CA -2.103 54.028 56.100 0.051 0.000 0.928 14 R CB 0.540 30.863 30.300 0.038 0.000 1.228 14 R HN 0.324 nan 8.270 nan 0.000 0.469 15 P HA -0.011 nan 4.420 nan 0.000 0.260 15 P C 0.467 177.812 177.300 0.074 0.000 1.185 15 P CA 1.388 64.529 63.100 0.070 0.000 0.763 15 P CB 0.351 32.082 31.700 0.052 0.000 0.776 16 G N 1.676 110.532 108.800 0.093 0.000 2.255 16 G HA2 -0.161 3.799 3.960 0.001 0.000 0.196 16 G HA3 -0.161 3.799 3.960 0.001 0.000 0.196 16 G C 0.212 175.180 174.900 0.113 0.000 0.998 16 G CA -0.360 44.793 45.100 0.089 0.000 0.656 16 G HN 0.538 nan 8.290 nan 0.000 0.490 17 T N 1.528 116.160 114.554 0.130 0.000 2.794 17 T HA 0.531 4.882 4.350 0.001 0.000 0.296 17 T C 0.067 174.870 174.700 0.172 0.000 0.949 17 T CA 0.084 62.271 62.100 0.146 0.000 1.101 17 T CB 2.189 71.144 68.868 0.145 0.000 0.905 17 T HN 0.447 nan 8.240 nan 0.000 0.516 18 V N 4.970 124.993 119.914 0.182 0.000 2.540 18 V HA 0.447 4.568 4.120 0.001 0.000 0.302 18 V C -0.480 175.707 176.094 0.154 0.000 1.035 18 V CA -0.884 61.534 62.300 0.196 0.000 0.873 18 V CB 1.749 33.721 31.823 0.249 0.000 0.992 18 V HN 0.615 nan 8.190 nan 0.000 0.428 19 L N 5.283 126.576 121.223 0.116 0.000 2.287 19 L HA 0.587 4.928 4.340 0.001 0.000 0.287 19 L C 0.117 177.027 176.870 0.067 0.000 1.022 19 L CA 0.067 54.936 54.840 0.050 0.000 0.814 19 L CB 1.321 43.399 42.059 0.033 0.000 1.217 19 L HN 0.561 nan 8.230 nan 0.000 0.420 20 R N 4.721 125.238 120.500 0.029 0.000 2.337 20 R HA 0.608 4.948 4.340 0.001 0.000 0.319 20 R C -1.353 174.960 176.300 0.023 0.000 0.954 20 R CA -0.582 55.563 56.100 0.074 0.000 0.840 20 R CB 0.724 31.119 30.300 0.160 0.000 1.164 20 R HN 0.556 nan 8.270 nan 0.000 0.472 21 I N 4.165 124.773 120.570 0.063 0.000 2.354 21 I HA 0.434 4.604 4.170 0.001 0.000 0.292 21 I C 0.130 176.250 176.117 0.004 0.000 0.989 21 I CA -0.468 60.859 61.300 0.045 0.000 1.188 21 I CB 1.704 39.794 38.000 0.150 0.000 1.342 21 I HN 0.371 nan 8.210 nan 0.000 0.457 22 R N 3.961 124.368 120.500 -0.155 0.000 2.599 22 R HA 0.863 5.204 4.340 0.001 0.000 0.295 22 R C -0.266 175.712 176.300 -0.538 0.000 0.963 22 R CA -0.804 55.093 56.100 -0.338 0.000 0.883 22 R CB 2.321 32.499 30.300 -0.204 0.000 1.171 22 R HN 0.876 nan 8.270 nan 0.000 0.450 23 G N 1.336 109.533 108.800 -1.005 0.000 2.561 23 G HA2 0.479 4.440 3.960 0.001 0.000 0.310 23 G HA3 0.479 4.440 3.960 0.001 0.000 0.310 23 G C -2.242 172.205 174.900 -0.754 0.000 1.292 23 G CA -0.617 43.990 45.100 -0.823 0.000 0.811 23 G HN 0.427 nan 8.290 nan 0.000 0.482 24 L N -0.110 120.935 121.223 -0.298 0.000 2.464 24 L HA 0.753 5.093 4.340 0.001 0.000 0.266 24 L C -0.901 176.005 176.870 0.060 0.000 0.965 24 L CA -0.759 54.048 54.840 -0.054 0.000 0.833 24 L CB 2.350 44.367 42.059 -0.070 0.000 1.296 24 L HN 0.459 nan 8.230 nan 0.000 0.405 25 V N 5.871 125.884 119.914 0.166 0.000 2.405 25 V HA 0.321 4.441 4.120 0.001 0.000 0.264 25 V C -1.938 174.178 176.094 0.037 0.000 1.048 25 V CA -1.345 61.001 62.300 0.076 0.000 0.966 25 V CB 0.345 32.257 31.823 0.149 0.000 1.015 25 V HN 0.698 nan 8.190 nan 0.000 0.477 26 P HA 0.082 nan 4.420 nan 0.000 0.265 26 P C -1.923 175.386 177.300 0.015 0.000 1.187 26 P CA -0.936 62.164 63.100 -0.001 0.000 0.766 26 P CB 0.090 31.781 31.700 -0.014 0.000 0.820 27 P HA -0.230 nan 4.420 nan 0.000 0.217 27 P C 0.714 178.024 177.300 0.016 0.000 1.158 27 P CA 1.838 64.949 63.100 0.017 0.000 0.887 27 P CB -0.338 31.368 31.700 0.011 0.000 0.792 28 N N -1.381 117.325 118.700 0.011 0.000 2.327 28 N HA 0.189 4.929 4.740 0.001 0.000 0.231 28 N C -0.097 175.419 175.510 0.011 0.000 1.130 28 N CA -0.300 52.755 53.050 0.010 0.000 0.845 28 N CB -0.513 37.978 38.487 0.006 0.000 1.073 28 N HN -0.049 nan 8.380 nan 0.000 0.496 29 A N 0.052 122.881 122.820 0.016 0.000 2.540 29 A HA 0.205 4.525 4.320 0.001 0.000 0.239 29 A C 1.234 178.828 177.584 0.016 0.000 1.061 29 A CA 0.058 52.108 52.037 0.022 0.000 0.758 29 A CB 0.333 19.355 19.000 0.036 0.000 0.991 29 A HN 0.404 nan 8.150 nan 0.000 0.502 30 S N 2.078 117.786 115.700 0.013 0.000 2.444 30 S HA 0.221 4.692 4.470 0.001 0.000 0.223 30 S C 0.769 175.352 174.600 -0.028 0.000 1.054 30 S CA 0.892 59.087 58.200 -0.007 0.000 0.947 30 S CB -0.097 63.099 63.200 -0.007 0.000 0.850 30 S HN 1.042 nan 8.310 nan 0.000 0.527 31 R N -0.788 119.707 120.500 -0.008 0.000 2.765 31 R HA 0.488 4.828 4.340 0.001 0.000 0.277 31 R C -1.547 174.783 176.300 0.050 0.000 1.028 31 R CA -0.898 55.161 56.100 -0.069 0.000 0.860 31 R CB 0.311 30.528 30.300 -0.138 0.000 1.270 31 R HN 0.362 nan 8.270 nan 0.000 0.484 32 F N -1.206 118.610 119.950 -0.223 0.000 2.715 32 F HA 0.715 5.243 4.527 0.001 0.000 0.318 32 F C -1.328 174.355 175.800 -0.196 0.000 1.141 32 F CA -0.994 56.901 58.000 -0.175 0.000 0.950 32 F CB 1.848 40.705 39.000 -0.238 0.000 1.374 32 F HN 0.813 nan 8.300 nan 0.000 0.477 33 H N -0.859 118.195 119.070 -0.026 0.000 3.016 33 H HA 0.770 5.327 4.556 0.001 0.000 0.362 33 H C -2.270 173.079 175.328 0.036 0.000 1.233 33 H CA -1.238 54.692 56.048 -0.196 0.000 1.124 33 H CB 1.383 31.077 29.762 -0.114 0.000 1.850 33 H HN 0.724 nan 8.280 nan 0.000 0.549 34 V N 2.664 122.593 119.914 0.024 0.000 2.444 34 V HA 0.261 4.381 4.120 0.001 0.000 0.294 34 V C -0.585 175.587 176.094 0.130 0.000 1.022 34 V CA -0.790 61.563 62.300 0.088 0.000 0.850 34 V CB 1.319 33.237 31.823 0.158 0.000 0.992 34 V HN 0.678 nan 8.190 nan 0.000 0.426 35 N N 4.298 123.100 118.700 0.170 0.000 2.321 35 N HA 0.615 5.355 4.740 0.001 0.000 0.299 35 N C -1.019 174.536 175.510 0.076 0.000 1.048 35 N CA -0.441 52.718 53.050 0.183 0.000 0.836 35 N CB 2.539 41.188 38.487 0.270 0.000 1.269 35 N HN 0.538 nan 8.380 nan 0.000 0.486 36 L N 3.149 124.386 121.223 0.023 0.000 2.277 36 L HA 0.478 4.819 4.340 0.001 0.000 0.284 36 L C -0.341 176.553 176.870 0.039 0.000 1.028 36 L CA -0.520 54.316 54.840 -0.008 0.000 0.835 36 L CB 0.594 42.582 42.059 -0.118 0.000 1.215 36 L HN 0.256 nan 8.230 nan 0.000 0.425 37 L N 1.995 123.244 121.223 0.044 0.000 2.358 37 L HA 0.405 4.746 4.340 0.001 0.000 0.268 37 L C 0.475 177.368 176.870 0.037 0.000 1.032 37 L CA -0.618 54.244 54.840 0.038 0.000 0.805 37 L CB 2.083 44.159 42.059 0.028 0.000 1.253 37 L HN 0.634 nan 8.230 nan 0.000 0.452 38 C N 0.591 119.908 119.300 0.028 0.000 2.855 38 C HA 0.574 5.035 4.460 0.001 0.000 0.279 38 C C 0.856 175.855 174.990 0.014 0.000 1.270 38 C CA -0.382 58.653 59.018 0.027 0.000 1.702 38 C CB -1.146 26.612 27.740 0.029 0.000 1.949 38 C HN 0.891 nan 8.230 nan 0.000 0.618 39 G N -0.188 108.617 108.800 0.007 0.000 2.523 39 G HA2 0.350 4.310 3.960 0.001 0.000 0.291 39 G HA3 0.350 4.310 3.960 0.001 0.000 0.291 39 G C -0.465 174.433 174.900 -0.003 0.000 1.450 39 G CA -0.318 44.782 45.100 0.001 0.000 0.790 39 G HN 0.195 nan 8.290 nan 0.000 0.496 40 E N -0.398 119.799 120.200 -0.006 0.000 2.489 40 E HA 0.066 4.416 4.350 0.001 0.000 0.193 40 E C -0.152 176.441 176.600 -0.011 0.000 1.057 40 E CA 0.205 56.600 56.400 -0.008 0.000 0.866 40 E CB 0.398 30.092 29.700 -0.010 0.000 0.916 40 E HN 0.525 nan 8.360 nan 0.000 0.500 41 E N 1.444 121.635 120.200 -0.014 0.000 2.354 41 E HA 0.080 4.430 4.350 0.001 0.000 0.269 41 E C -0.446 176.140 176.600 -0.024 0.000 1.036 41 E CA -0.127 56.262 56.400 -0.018 0.000 0.876 41 E CB 0.556 30.244 29.700 -0.020 0.000 1.009 41 E HN -0.022 nan 8.360 nan 0.000 0.416 42 Q N 1.111 120.897 119.800 -0.024 0.000 2.263 42 Q HA 0.200 4.540 4.340 0.001 0.000 0.289 42 Q C 0.679 176.651 176.000 -0.046 0.000 1.061 42 Q CA 1.245 57.031 55.803 -0.029 0.000 0.927 42 Q CB 0.200 28.923 28.738 -0.024 0.000 1.154 42 Q HN 0.855 nan 8.270 nan 0.000 0.378 43 G N 2.313 111.073 108.800 -0.066 0.000 2.132 43 G HA2 -0.242 3.718 3.960 0.001 0.000 0.228 43 G HA3 -0.242 3.718 3.960 0.001 0.000 0.228 43 G C 0.133 174.972 174.900 -0.101 0.000 1.000 43 G CA 0.094 45.133 45.100 -0.100 0.000 0.693 43 G HN 0.580 nan 8.290 nan 0.000 0.515 44 S N 0.392 116.047 115.700 -0.076 0.000 2.596 44 S HA 0.400 4.870 4.470 0.001 0.000 0.260 44 S C 0.551 175.100 174.600 -0.084 0.000 1.336 44 S CA -0.359 57.805 58.200 -0.061 0.000 0.993 44 S CB 0.528 63.708 63.200 -0.032 0.000 0.923 44 S HN 0.380 nan 8.310 nan 0.000 0.567 45 D N 1.080 121.445 120.400 -0.058 0.000 2.382 45 D HA 0.415 5.055 4.640 0.001 0.000 0.240 45 D C -0.264 176.017 176.300 -0.032 0.000 1.146 45 D CA 0.153 54.118 54.000 -0.058 0.000 0.897 45 D CB 0.666 41.458 40.800 -0.014 0.000 1.197 45 D HN 0.508 nan 8.370 nan 0.000 0.432 46 A N 0.859 123.662 122.820 -0.028 0.000 2.285 46 A HA 0.555 4.875 4.320 0.001 0.000 0.310 46 A C 0.861 178.519 177.584 0.123 0.000 1.266 46 A CA -0.402 51.658 52.037 0.037 0.000 0.832 46 A CB 1.153 20.167 19.000 0.023 0.000 1.163 46 A HN 0.502 nan 8.150 nan 0.000 0.499 47 A N 2.416 125.323 122.820 0.145 0.000 1.972 47 A HA 0.273 4.593 4.320 0.001 0.000 0.219 47 A C 0.671 178.428 177.584 0.289 0.000 1.169 47 A CA 1.716 53.907 52.037 0.258 0.000 0.635 47 A CB -0.220 18.957 19.000 0.295 0.000 0.810 47 A HN 1.504 nan 8.150 nan 0.000 0.446 48 L N -2.174 119.105 121.223 0.094 0.000 2.513 48 L HA 0.590 4.930 4.340 0.001 0.000 0.261 48 L C -1.400 175.488 176.870 0.029 0.000 0.945 48 L CA -0.591 54.199 54.840 -0.084 0.000 0.848 48 L CB 2.090 43.914 42.059 -0.392 0.000 1.334 48 L HN 0.295 nan 8.230 nan 0.000 0.407 49 H N 4.429 123.469 119.070 -0.050 0.000 2.860 49 H HA 0.503 5.059 4.556 0.001 0.000 0.312 49 H C -2.099 173.178 175.328 -0.086 0.000 0.995 49 H CA -0.520 55.558 56.048 0.050 0.000 1.311 49 H CB 1.003 30.927 29.762 0.271 0.000 1.478 49 H HN 0.522 nan 8.280 nan 0.000 0.508 50 F N 5.879 125.447 119.950 -0.638 0.000 2.375 50 F HA 0.364 4.891 4.527 0.000 0.000 0.361 50 F C -0.917 174.367 175.800 -0.859 0.000 1.117 50 F CA -0.652 56.855 58.000 -0.822 0.000 1.037 50 F CB 0.718 39.361 39.000 -0.595 0.000 1.192 50 F HN 0.693 nan 8.300 nan 0.000 0.452 51 N N 8.114 126.018 118.700 -1.327 0.000 2.716 51 N HA 0.350 5.090 4.740 0.001 0.000 0.253 51 N C -3.134 171.730 175.510 -1.076 0.000 1.170 51 N CA -1.811 50.575 53.050 -1.107 0.000 0.807 51 N CB 1.487 39.474 38.487 -0.833 0.000 1.183 51 N HN 0.192 nan 8.380 nan 0.000 0.524 52 P HA 0.174 nan 4.420 nan 0.000 0.276 52 P C -1.018 175.826 177.300 -0.759 0.000 1.243 52 P CA 0.047 62.470 63.100 -1.128 0.000 0.768 52 P CB 0.555 31.261 31.700 -1.655 0.000 0.856 53 R N 3.028 123.260 120.500 -0.446 0.000 2.320 53 R HA 0.330 4.670 4.340 0.001 0.000 0.319 53 R C 1.123 177.320 176.300 -0.172 0.000 0.969 53 R CA -0.500 55.434 56.100 -0.277 0.000 0.857 53 R CB 0.684 30.855 30.300 -0.214 0.000 1.160 53 R HN 0.444 nan 8.270 nan 0.000 0.491 54 L N 1.658 122.802 121.223 -0.131 0.000 2.093 54 L HA -0.200 4.140 4.340 0.001 0.000 0.208 54 L C 1.658 178.502 176.870 -0.042 0.000 1.085 54 L CA 1.328 56.133 54.840 -0.058 0.000 0.755 54 L CB -0.268 41.779 42.059 -0.021 0.000 0.904 54 L HN 0.665 nan 8.230 nan 0.000 0.435 55 D N -0.939 119.431 120.400 -0.049 0.000 2.117 55 D HA -0.177 4.463 4.640 0.001 0.000 0.198 55 D C 1.715 177.991 176.300 -0.039 0.000 0.982 55 D CA 1.846 55.823 54.000 -0.037 0.000 0.828 55 D CB -0.812 39.967 40.800 -0.036 0.000 0.967 55 D HN 0.324 nan 8.370 nan 0.000 0.464 56 T N -3.445 111.075 114.554 -0.056 0.000 3.086 56 T HA 0.217 4.568 4.350 0.001 0.000 0.250 56 T C 0.535 175.209 174.700 -0.043 0.000 1.074 56 T CA 0.019 62.089 62.100 -0.050 0.000 0.988 56 T CB -0.372 68.458 68.868 -0.065 0.000 0.988 56 T HN 0.035 nan 8.240 nan 0.000 0.530 57 S N 2.450 118.124 115.700 -0.044 0.000 3.356 57 S HA -0.140 4.330 4.470 0.001 0.000 0.376 57 S C -0.049 174.537 174.600 -0.023 0.000 0.924 57 S CA 0.973 59.157 58.200 -0.026 0.000 1.316 57 S CB -1.386 61.810 63.200 -0.005 0.000 0.922 57 S HN 0.998 nan 8.310 nan 0.000 0.553 58 E N -1.012 119.156 120.200 -0.053 0.000 2.380 58 E HA 0.490 4.840 4.350 0.001 0.000 0.281 58 E C -1.491 175.042 176.600 -0.112 0.000 0.999 58 E CA -1.044 55.331 56.400 -0.041 0.000 0.800 58 E CB 1.356 31.031 29.700 -0.041 0.000 1.228 58 E HN 0.080 nan 8.360 nan 0.000 0.436 59 V N 2.417 122.298 119.914 -0.056 0.000 2.357 59 V HA 0.324 4.444 4.120 0.001 0.000 0.284 59 V C -0.134 175.864 176.094 -0.160 0.000 1.018 59 V CA -0.719 61.460 62.300 -0.201 0.000 0.841 59 V CB 1.293 33.086 31.823 -0.050 0.000 0.991 59 V HN 0.539 nan 8.190 nan 0.000 0.437 60 V N 5.628 125.340 119.914 -0.338 0.000 2.481 60 V HA 0.535 4.656 4.120 0.001 0.000 0.286 60 V C -0.458 175.455 176.094 -0.301 0.000 1.042 60 V CA -0.407 61.775 62.300 -0.198 0.000 0.928 60 V CB 1.496 33.201 31.823 -0.196 0.000 0.986 60 V HN 0.635 nan 8.190 nan 0.000 0.462 61 F N 3.307 123.226 119.950 -0.051 0.000 2.508 61 F HA 0.709 5.236 4.527 0.000 0.000 0.325 61 F C 0.356 176.244 175.800 0.146 0.000 1.090 61 F CA -0.363 57.639 58.000 0.003 0.000 0.945 61 F CB 1.939 41.033 39.000 0.157 0.000 1.156 61 F HN 0.495 nan 8.300 nan 0.000 0.463 62 N N -0.215 118.658 118.700 0.289 0.000 3.322 62 N HA 0.334 5.075 4.740 0.001 0.000 0.233 62 N C -1.634 174.179 175.510 0.504 0.000 1.399 62 N CA -0.426 52.908 53.050 0.472 0.000 0.894 62 N CB 1.929 40.618 38.487 0.337 0.000 1.440 62 N HN 0.582 nan 8.380 nan 0.000 0.503 63 S N 0.142 116.190 115.700 0.581 0.000 2.638 63 S HA 0.687 5.157 4.470 0.001 0.000 0.302 63 S C -0.913 173.898 174.600 0.351 0.000 1.096 63 S CA -0.689 57.780 58.200 0.449 0.000 0.953 63 S CB 2.404 65.875 63.200 0.452 0.000 1.107 63 S HN 0.505 nan 8.310 nan 0.000 0.503 64 K N 1.096 121.552 120.400 0.092 0.000 2.640 64 K HA 0.315 4.636 4.320 0.001 0.000 0.245 64 K C -1.554 174.980 176.600 -0.110 0.000 0.962 64 K CA -0.087 56.092 56.287 -0.181 0.000 0.896 64 K CB 1.355 33.433 32.500 -0.703 0.000 1.147 64 K HN 0.848 nan 8.250 nan 0.000 0.445 65 E N 3.330 123.501 120.200 -0.048 0.000 2.145 65 E HA 0.088 4.438 4.350 0.001 0.000 0.270 65 E C -0.705 175.867 176.600 -0.047 0.000 0.906 65 E CA -0.147 56.240 56.400 -0.022 0.000 0.761 65 E CB 1.229 30.949 29.700 0.033 0.000 1.116 65 E HN 0.549 nan 8.360 nan 0.000 0.408 66 Q N 3.235 123.004 119.800 -0.052 0.000 2.453 66 Q HA -0.305 4.035 4.340 0.001 0.000 0.294 66 Q C 0.644 176.599 176.000 -0.076 0.000 1.295 66 Q CA 1.423 57.195 55.803 -0.051 0.000 0.853 66 Q CB -1.502 27.220 28.738 -0.026 0.000 1.193 66 Q HN 1.166 nan 8.270 nan 0.000 0.461 67 G N -2.118 106.607 108.800 -0.126 0.000 2.317 67 G HA2 -0.339 3.621 3.960 0.001 0.000 0.227 67 G HA3 -0.339 3.621 3.960 0.001 0.000 0.227 67 G C 0.025 174.800 174.900 -0.208 0.000 1.042 67 G CA 0.333 45.340 45.100 -0.156 0.000 0.623 67 G HN 1.364 nan 8.290 nan 0.000 0.509 68 S N -0.268 115.340 115.700 -0.154 0.000 2.537 68 S HA 0.710 5.180 4.470 0.001 0.000 0.301 68 S C 0.074 174.619 174.600 -0.092 0.000 1.092 68 S CA -0.588 57.543 58.200 -0.116 0.000 1.048 68 S CB 1.746 64.943 63.200 -0.005 0.000 1.053 68 S HN 0.482 nan 8.310 nan 0.000 0.501 69 W N 1.197 122.495 121.300 -0.004 0.000 1.741 69 W HA 0.529 5.189 4.660 0.000 0.000 0.363 69 W C 1.178 177.722 176.519 0.042 0.000 1.564 69 W CA 0.476 57.827 57.345 0.011 0.000 1.688 69 W CB 0.160 29.616 29.460 -0.007 0.000 1.382 69 W HN 1.058 nan 8.180 nan 0.000 0.725 70 G N -0.557 108.481 108.800 0.396 0.000 3.243 70 G HA2 0.372 4.332 3.960 0.001 0.000 0.248 70 G HA3 0.372 4.332 3.960 0.001 0.000 0.248 70 G C -1.222 173.805 174.900 0.213 0.000 1.267 70 G CA -1.041 44.210 45.100 0.252 0.000 0.906 70 G HN 0.227 nan 8.290 nan 0.000 0.592 71 R N 1.610 122.213 120.500 0.171 0.000 2.421 71 R HA 0.096 4.436 4.340 0.001 0.000 0.305 71 R C 0.171 176.579 176.300 0.180 0.000 1.039 71 R CA 0.016 56.197 56.100 0.135 0.000 1.003 71 R CB 0.107 30.463 30.300 0.094 0.000 0.959 71 R HN 0.755 nan 8.270 nan 0.000 0.427 72 E N 3.809 124.090 120.200 0.136 0.000 2.200 72 E HA 0.140 4.490 4.350 0.001 0.000 0.283 72 E C -1.069 175.626 176.600 0.158 0.000 1.015 72 E CA -0.410 56.082 56.400 0.154 0.000 0.819 72 E CB 0.976 30.701 29.700 0.042 0.000 1.081 72 E HN 0.439 nan 8.360 nan 0.000 0.397 73 E N 3.669 124.022 120.200 0.255 0.000 2.175 73 E HA 0.337 4.687 4.350 0.001 0.000 0.278 73 E C -0.525 176.163 176.600 0.148 0.000 0.969 73 E CA -0.769 55.747 56.400 0.193 0.000 0.796 73 E CB 1.971 31.836 29.700 0.274 0.000 1.104 73 E HN 0.386 nan 8.360 nan 0.000 0.395 74 R N 0.928 121.455 120.500 0.046 0.000 2.643 74 R HA 0.552 4.893 4.340 0.001 0.000 0.272 74 R C -0.090 176.164 176.300 -0.077 0.000 0.995 74 R CA -0.321 55.804 56.100 0.041 0.000 1.032 74 R CB 1.404 31.720 30.300 0.027 0.000 1.126 74 R HN 0.624 nan 8.270 nan 0.000 0.505 75 G N 1.064 109.881 108.800 0.028 0.000 2.552 75 G HA2 0.449 4.409 3.960 0.001 0.000 0.324 75 G HA3 0.449 4.409 3.960 0.001 0.000 0.324 75 G C -2.451 172.444 174.900 -0.009 0.000 1.217 75 G CA -1.407 43.617 45.100 -0.125 0.000 0.989 75 G HN 0.440 nan 8.290 nan 0.000 0.490 76 P HA 0.395 nan 4.420 nan 0.000 0.260 76 P C 0.615 178.045 177.300 0.216 0.000 1.651 76 P CA 0.743 63.865 63.100 0.038 0.000 1.139 76 P CB 0.473 32.160 31.700 -0.023 0.000 1.756 77 G N 1.807 110.722 108.800 0.191 0.000 2.698 77 G HA2 -0.096 3.864 3.960 0.001 0.000 0.225 77 G HA3 -0.096 3.864 3.960 0.001 0.000 0.225 77 G C -1.107 173.918 174.900 0.209 0.000 1.345 77 G CA -0.620 44.586 45.100 0.176 0.000 0.871 77 G HN 0.352 nan 8.290 nan 0.000 0.540 78 V N 1.140 121.122 119.914 0.114 0.000 2.325 78 V HA 0.464 4.584 4.120 0.001 0.000 0.280 78 V C -1.469 174.624 176.094 -0.003 0.000 1.016 78 V CA -0.460 61.885 62.300 0.074 0.000 0.818 78 V CB 1.720 33.584 31.823 0.068 0.000 1.019 78 V HN 0.661 nan 8.190 nan 0.000 0.434 79 P HA 0.258 nan 4.420 nan 0.000 0.258 79 P C -0.474 176.465 177.300 -0.602 0.000 1.403 79 P CA 0.319 63.187 63.100 -0.386 0.000 0.826 79 P CB -0.226 31.144 31.700 -0.550 0.000 1.414 80 F N -0.556 119.349 119.950 -0.075 0.000 2.546 80 F HA 0.570 5.097 4.527 0.000 0.000 0.320 80 F C 0.452 176.253 175.800 0.001 0.000 1.076 80 F CA -0.778 57.201 58.000 -0.035 0.000 0.928 80 F CB 2.048 40.992 39.000 -0.093 0.000 1.189 80 F HN -0.318 nan 8.300 nan 0.000 0.465 81 Q N 2.150 122.085 119.800 0.225 0.000 2.331 81 Q HA 0.421 4.761 4.340 0.001 0.000 0.272 81 Q C -0.858 175.225 176.000 0.137 0.000 1.062 81 Q CA -1.040 54.846 55.803 0.139 0.000 0.806 81 Q CB 2.336 31.128 28.738 0.090 0.000 1.312 81 Q HN 0.710 nan 8.270 nan 0.000 0.431 82 R N 0.148 120.706 120.500 0.097 0.000 2.697 82 R HA 0.073 4.413 4.340 0.001 0.000 0.265 82 R C 1.086 177.427 176.300 0.067 0.000 1.009 82 R CA 1.950 58.096 56.100 0.076 0.000 1.099 82 R CB 0.084 30.413 30.300 0.049 0.000 0.965 82 R HN 0.988 nan 8.270 nan 0.000 0.428 83 G N 1.249 110.083 108.800 0.058 0.000 2.186 83 G HA2 -0.362 3.598 3.960 0.001 0.000 0.266 83 G HA3 -0.362 3.598 3.960 0.001 0.000 0.266 83 G C 0.042 174.973 174.900 0.052 0.000 0.982 83 G CA 0.800 45.925 45.100 0.043 0.000 0.670 83 G HN 0.538 nan 8.290 nan 0.000 0.533 84 Q N 0.347 120.199 119.800 0.087 0.000 2.301 84 Q HA 0.683 5.024 4.340 0.001 0.000 0.267 84 Q C -2.491 173.592 176.000 0.138 0.000 1.035 84 Q CA -2.177 53.684 55.803 0.097 0.000 0.856 84 Q CB 2.744 31.547 28.738 0.108 0.000 1.337 84 Q HN 0.208 nan 8.270 nan 0.000 0.450 85 P HA 0.348 nan 4.420 nan 0.000 0.284 85 P C -1.447 175.932 177.300 0.132 0.000 1.258 85 P CA -0.331 62.789 63.100 0.033 0.000 0.824 85 P CB 0.582 32.253 31.700 -0.048 0.000 1.038 86 F N -1.763 118.229 119.950 0.070 0.000 2.626 86 F HA 0.769 5.296 4.527 0.001 0.000 0.311 86 F C -1.036 174.816 175.800 0.086 0.000 1.088 86 F CA -1.412 56.646 58.000 0.098 0.000 0.949 86 F CB 1.957 41.123 39.000 0.276 0.000 1.322 86 F HN 0.307 nan 8.300 nan 0.000 0.461 87 E N 2.222 122.562 120.200 0.233 0.000 2.241 87 E HA 0.643 4.993 4.350 0.001 0.000 0.263 87 E C -2.238 174.538 176.600 0.293 0.000 0.882 87 E CA -0.790 55.697 56.400 0.144 0.000 0.769 87 E CB 2.301 32.036 29.700 0.057 0.000 1.185 87 E HN 0.707 nan 8.360 nan 0.000 0.415 88 V N 5.577 125.702 119.914 0.351 0.000 2.628 88 V HA 0.469 4.590 4.120 0.001 0.000 0.306 88 V C -0.376 175.815 176.094 0.163 0.000 1.045 88 V CA -0.719 61.752 62.300 0.285 0.000 0.905 88 V CB 1.701 33.760 31.823 0.394 0.000 0.997 88 V HN 0.697 nan 8.190 nan 0.000 0.436 89 L N 5.434 126.725 121.223 0.113 0.000 2.356 89 L HA 0.625 4.965 4.340 0.001 0.000 0.277 89 L C -0.916 175.997 176.870 0.072 0.000 0.996 89 L CA -0.440 54.462 54.840 0.103 0.000 0.822 89 L CB 2.068 44.196 42.059 0.114 0.000 1.256 89 L HN 0.476 nan 8.230 nan 0.000 0.413 90 I N 4.596 125.206 120.570 0.067 0.000 2.354 90 I HA 0.380 4.550 4.170 0.001 0.000 0.286 90 I C -0.464 175.750 176.117 0.163 0.000 1.007 90 I CA -0.215 61.124 61.300 0.065 0.000 1.167 90 I CB 1.617 39.596 38.000 -0.034 0.000 1.320 90 I HN 0.423 nan 8.210 nan 0.000 0.458 91 I N 6.206 126.905 120.570 0.215 0.000 2.330 91 I HA 0.448 4.618 4.170 0.001 0.000 0.289 91 I C 0.463 176.763 176.117 0.305 0.000 1.001 91 I CA -0.490 60.949 61.300 0.230 0.000 1.193 91 I CB 1.582 39.682 38.000 0.167 0.000 1.345 91 I HN 0.557 nan 8.210 nan 0.000 0.461 92 A N 5.424 128.437 122.820 0.323 0.000 2.347 92 A HA 0.576 4.896 4.320 0.001 0.000 0.287 92 A C 0.338 178.003 177.584 0.134 0.000 1.199 92 A CA -0.185 52.006 52.037 0.257 0.000 0.851 92 A CB 0.216 19.398 19.000 0.304 0.000 1.118 92 A HN 0.767 nan 8.150 nan 0.000 0.525 93 S N 1.329 117.073 115.700 0.073 0.000 2.759 93 S HA 0.495 4.965 4.470 0.001 0.000 0.310 93 S C 0.584 175.245 174.600 0.102 0.000 1.123 93 S CA 0.005 58.250 58.200 0.076 0.000 0.959 93 S CB 1.120 64.362 63.200 0.070 0.000 1.172 93 S HN 0.637 nan 8.310 nan 0.000 0.539 94 D N 0.832 121.279 120.400 0.078 0.000 2.149 94 D HA -0.151 4.489 4.640 0.001 0.000 0.198 94 D C 0.828 177.206 176.300 0.130 0.000 0.990 94 D CA 1.749 55.802 54.000 0.089 0.000 0.839 94 D CB -0.664 40.164 40.800 0.046 0.000 0.948 94 D HN 0.756 nan 8.370 nan 0.000 0.460 95 D N -0.876 119.552 120.400 0.047 0.000 2.402 95 D HA 0.351 4.992 4.640 0.001 0.000 0.216 95 D C 0.881 176.983 176.300 -0.329 0.000 1.128 95 D CA -0.207 53.785 54.000 -0.014 0.000 0.833 95 D CB 0.534 41.349 40.800 0.026 0.000 0.971 95 D HN 0.339 nan 8.370 nan 0.000 0.503 96 G N -0.975 107.362 108.800 -0.771 0.000 2.327 96 G HA2 0.354 4.314 3.960 0.001 0.000 0.291 96 G HA3 0.354 4.314 3.960 0.001 0.000 0.291 96 G C -1.966 172.431 174.900 -0.839 0.000 1.290 96 G CA -1.150 43.218 45.100 -1.221 0.000 0.857 96 G HN -0.020 nan 8.290 nan 0.000 0.520 97 F N 1.299 121.071 119.950 -0.297 0.000 2.458 97 F HA 0.584 5.111 4.527 0.000 0.000 0.336 97 F C 0.668 176.476 175.800 0.014 0.000 1.114 97 F CA -0.611 57.386 58.000 -0.004 0.000 0.987 97 F CB 2.311 41.379 39.000 0.115 0.000 1.130 97 F HN 0.107 nan 8.300 nan 0.000 0.458 98 K N 2.630 123.207 120.400 0.295 0.000 2.213 98 K HA 0.762 5.083 4.320 0.001 0.000 0.270 98 K C -0.678 176.052 176.600 0.216 0.000 1.002 98 K CA -0.771 55.667 56.287 0.251 0.000 0.868 98 K CB 1.783 34.410 32.500 0.212 0.000 1.093 98 K HN 0.642 nan 8.250 nan 0.000 0.454 99 A N 2.999 125.957 122.820 0.230 0.000 2.271 99 A HA 0.462 4.783 4.320 0.001 0.000 0.317 99 A C -0.497 177.226 177.584 0.232 0.000 1.245 99 A CA -0.677 51.478 52.037 0.197 0.000 0.857 99 A CB 0.664 19.855 19.000 0.318 0.000 1.175 99 A HN 0.452 nan 8.150 nan 0.000 0.512 100 V N 3.645 123.650 119.914 0.151 0.000 2.448 100 V HA 0.451 4.572 4.120 0.001 0.000 0.295 100 V C -0.428 175.734 176.094 0.113 0.000 1.025 100 V CA -0.459 61.930 62.300 0.147 0.000 0.859 100 V CB 1.593 33.484 31.823 0.114 0.000 0.988 100 V HN 0.624 nan 8.190 nan 0.000 0.431 101 V N 3.246 123.213 119.914 0.090 0.000 2.444 101 V HA 0.673 4.794 4.120 0.001 0.000 0.294 101 V C 0.810 176.898 176.094 -0.010 0.000 1.022 101 V CA -0.171 62.124 62.300 -0.009 0.000 0.850 101 V CB 1.259 32.935 31.823 -0.245 0.000 0.992 101 V HN 1.182 nan 8.190 nan 0.000 0.426 102 G N 3.920 112.733 108.800 0.021 0.000 2.290 102 G HA2 -0.216 3.744 3.960 0.001 0.000 0.270 102 G HA3 -0.216 3.744 3.960 0.001 0.000 0.270 102 G C 0.225 175.140 174.900 0.025 0.000 0.891 102 G CA 0.821 45.934 45.100 0.021 0.000 1.321 102 G HN 1.140 nan 8.290 nan 0.000 0.425 103 D N -2.673 117.750 120.400 0.038 0.000 3.079 103 D HA -0.086 4.555 4.640 0.001 0.000 0.214 103 D C 0.791 177.118 176.300 0.044 0.000 1.145 103 D CA 2.521 56.544 54.000 0.037 0.000 0.958 103 D CB -1.257 39.559 40.800 0.027 0.000 1.117 103 D HN 1.818 nan 8.370 nan 0.000 0.416 104 A N 0.134 122.990 122.820 0.060 0.000 2.455 104 A HA 0.630 4.950 4.320 0.001 0.000 0.300 104 A C -0.415 177.241 177.584 0.119 0.000 1.040 104 A CA -0.692 51.391 52.037 0.078 0.000 0.697 104 A CB 1.627 20.674 19.000 0.078 0.000 1.265 104 A HN 0.008 nan 8.150 nan 0.000 0.407 105 Q N 1.484 121.349 119.800 0.108 0.000 2.244 105 Q HA 0.177 4.518 4.340 0.001 0.000 0.278 105 Q C -0.275 175.838 176.000 0.188 0.000 1.093 105 Q CA 0.684 56.564 55.803 0.128 0.000 0.916 105 Q CB 0.119 28.899 28.738 0.070 0.000 1.159 105 Q HN 0.775 nan 8.270 nan 0.000 0.384 106 Y N 3.999 124.371 120.300 0.120 0.000 2.314 106 Y HA 0.224 4.774 4.550 0.001 0.000 0.294 106 Y C -0.115 175.928 175.900 0.237 0.000 1.139 106 Y CA 1.076 59.281 58.100 0.175 0.000 1.162 106 Y CB 0.309 38.906 38.460 0.229 0.000 1.121 106 Y HN 0.851 nan 8.280 nan 0.000 0.529 107 H N -0.682 118.392 119.070 0.007 0.000 3.046 107 H HA 0.311 4.867 4.556 0.000 0.000 0.361 107 H C -1.801 173.504 175.328 -0.038 0.000 1.235 107 H CA -1.033 54.892 56.048 -0.205 0.000 1.146 107 H CB 1.019 30.470 29.762 -0.519 0.000 1.859 107 H HN 0.212 nan 8.280 nan 0.000 0.548 108 H N 4.391 122.982 119.070 -0.798 0.000 2.505 108 H HA 0.293 4.850 4.556 0.000 0.000 0.338 108 H C -1.595 173.378 175.328 -0.591 0.000 1.057 108 H CA -0.675 55.097 56.048 -0.461 0.000 1.202 108 H CB 0.940 30.511 29.762 -0.318 0.000 1.466 108 H HN 0.446 nan 8.280 nan 0.000 0.499 109 F N 5.847 125.357 119.950 -0.733 0.000 2.427 109 F HA 0.395 4.922 4.527 0.001 0.000 0.348 109 F C -0.248 175.244 175.800 -0.515 0.000 1.125 109 F CA -0.735 57.025 58.000 -0.399 0.000 0.989 109 F CB 0.616 39.648 39.000 0.052 0.000 1.165 109 F HN 0.488 nan 8.300 nan 0.000 0.442 110 R N 4.003 124.073 120.500 -0.717 0.000 2.543 110 R HA 0.140 4.480 4.340 0.001 0.000 0.277 110 R C -0.301 175.756 176.300 -0.406 0.000 1.074 110 R CA -0.624 55.140 56.100 -0.561 0.000 1.076 110 R CB 0.343 30.439 30.300 -0.341 0.000 0.993 110 R HN 0.570 nan 8.270 nan 0.000 0.459 111 H N 3.065 122.033 119.070 -0.169 0.000 3.070 111 H HA -0.032 4.524 4.556 0.000 0.000 0.313 111 H C 0.903 176.219 175.328 -0.019 0.000 0.997 111 H CA 0.763 56.780 56.048 -0.052 0.000 1.438 111 H CB 0.668 30.369 29.762 -0.101 0.000 1.455 111 H HN 0.478 nan 8.280 nan 0.000 0.575 112 R N 1.999 122.634 120.500 0.225 0.000 2.140 112 R HA 0.268 4.608 4.340 0.001 0.000 0.200 112 R C 0.427 176.820 176.300 0.154 0.000 1.069 112 R CA 0.129 56.319 56.100 0.149 0.000 1.088 112 R CB 0.583 30.999 30.300 0.192 0.000 1.012 112 R HN 0.323 nan 8.270 nan 0.000 0.500 113 L N 2.229 123.575 121.223 0.204 0.000 2.387 113 L HA 0.462 4.802 4.340 0.001 0.000 0.266 113 L C -2.235 174.688 176.870 0.089 0.000 1.059 113 L CA -2.263 52.660 54.840 0.138 0.000 0.801 113 L CB 0.593 42.744 42.059 0.153 0.000 1.223 113 L HN -0.088 nan 8.230 nan 0.000 0.456 114 P HA 0.198 nan 4.420 nan 0.000 0.286 114 P C 0.879 178.138 177.300 -0.068 0.000 1.269 114 P CA -0.476 62.594 63.100 -0.050 0.000 0.787 114 P CB 1.116 32.800 31.700 -0.026 0.000 0.920 115 L N 2.227 123.319 121.223 -0.220 0.000 2.051 115 L HA -0.320 4.020 4.340 0.001 0.000 0.214 115 L C 2.261 179.118 176.870 -0.021 0.000 1.076 115 L CA 2.240 56.989 54.840 -0.152 0.000 0.758 115 L CB -0.809 41.088 42.059 -0.270 0.000 0.890 115 L HN 0.456 nan 8.230 nan 0.000 0.433 116 A N -0.257 122.541 122.820 -0.035 0.000 2.032 116 A HA -0.226 4.094 4.320 0.001 0.000 0.221 116 A C 2.231 179.825 177.584 0.017 0.000 1.165 116 A CA 1.536 53.571 52.037 -0.004 0.000 0.645 116 A CB -0.457 18.536 19.000 -0.011 0.000 0.807 116 A HN 0.434 nan 8.150 nan 0.000 0.453 117 R N -0.689 119.826 120.500 0.025 0.000 2.240 117 R HA 0.107 4.447 4.340 0.001 0.000 0.203 117 R C -0.076 176.253 176.300 0.049 0.000 1.011 117 R CA 0.088 56.208 56.100 0.034 0.000 1.007 117 R CB -0.184 30.137 30.300 0.035 0.000 0.911 117 R HN 0.338 nan 8.270 nan 0.000 0.468 118 V N 1.770 121.727 119.914 0.072 0.000 2.529 118 V HA -0.024 4.096 4.120 0.001 0.000 0.292 118 V C 1.081 177.212 176.094 0.060 0.000 1.028 118 V CA 0.771 63.122 62.300 0.085 0.000 1.074 118 V CB 1.114 33.020 31.823 0.139 0.000 0.958 118 V HN 0.259 nan 8.190 nan 0.000 0.481 119 R N 3.049 123.576 120.500 0.046 0.000 2.568 119 R HA 0.470 4.810 4.340 0.001 0.000 0.254 119 R C -0.250 176.066 176.300 0.027 0.000 0.925 119 R CA -0.072 56.047 56.100 0.033 0.000 1.025 119 R CB 0.723 31.037 30.300 0.022 0.000 1.428 119 R HN 0.771 nan 8.270 nan 0.000 0.573 120 L N -3.073 118.168 121.223 0.029 0.000 2.540 120 L HA 0.739 5.079 4.340 0.001 0.000 0.256 120 L C -1.301 175.588 176.870 0.032 0.000 1.001 120 L CA -1.265 53.589 54.840 0.023 0.000 0.843 120 L CB 1.992 44.057 42.059 0.010 0.000 1.436 120 L HN -0.330 nan 8.230 nan 0.000 0.410 121 V N 0.531 120.468 119.914 0.038 0.000 2.513 121 V HA 0.610 4.730 4.120 0.001 0.000 0.299 121 V C -0.491 175.653 176.094 0.083 0.000 1.035 121 V CA -0.368 61.967 62.300 0.058 0.000 0.889 121 V CB 1.454 33.318 31.823 0.070 0.000 0.988 121 V HN 0.842 nan 8.190 nan 0.000 0.440 122 E N 2.605 122.859 120.200 0.090 0.000 2.256 122 E HA 0.659 5.010 4.350 0.001 0.000 0.268 122 E C -2.011 174.626 176.600 0.062 0.000 0.877 122 E CA -0.469 55.989 56.400 0.097 0.000 0.757 122 E CB 2.492 32.257 29.700 0.108 0.000 1.183 122 E HN 0.517 nan 8.360 nan 0.000 0.418 123 V N 3.197 123.138 119.914 0.045 0.000 2.483 123 V HA 0.740 4.861 4.120 0.001 0.000 0.297 123 V C 0.343 176.345 176.094 -0.154 0.000 1.027 123 V CA -0.403 61.857 62.300 -0.067 0.000 0.855 123 V CB 1.388 33.204 31.823 -0.012 0.000 0.995 123 V HN 0.761 nan 8.190 nan 0.000 0.424 124 G N 1.910 110.438 108.800 -0.453 0.000 2.921 124 G HA2 0.879 4.840 3.960 0.001 0.000 0.291 124 G HA3 0.879 4.840 3.960 0.001 0.000 0.291 124 G C -0.074 174.751 174.900 -0.125 0.000 1.370 124 G CA 0.140 45.084 45.100 -0.261 0.000 0.847 124 G HN 1.527 nan 8.290 nan 0.000 0.532 125 G N -0.536 108.315 108.800 0.084 0.000 2.545 125 G HA2 -0.074 3.887 3.960 0.001 0.000 0.216 125 G HA3 -0.074 3.887 3.960 0.001 0.000 0.216 125 G C -0.831 174.112 174.900 0.072 0.000 1.314 125 G CA 0.063 45.252 45.100 0.148 0.000 0.906 125 G HN 0.811 nan 8.290 nan 0.000 0.563 126 D N 1.062 121.514 120.400 0.087 0.000 2.508 126 D HA 0.457 5.098 4.640 0.001 0.000 0.224 126 D C 0.044 176.303 176.300 -0.068 0.000 1.171 126 D CA 0.759 54.774 54.000 0.025 0.000 1.006 126 D CB 0.941 41.766 40.800 0.041 0.000 1.073 126 D HN 0.826 nan 8.370 nan 0.000 0.513 127 V N 1.247 121.072 119.914 -0.148 0.000 3.048 127 V HA 0.185 4.305 4.120 0.001 0.000 0.303 127 V C -1.643 174.345 176.094 -0.176 0.000 1.214 127 V CA -0.751 61.370 62.300 -0.298 0.000 0.984 127 V CB 2.601 34.014 31.823 -0.683 0.000 1.054 127 V HN 0.152 nan 8.190 nan 0.000 0.430 128 Q N 4.505 124.213 119.800 -0.153 0.000 2.430 128 Q HA 0.361 4.701 4.340 0.001 0.000 0.245 128 Q C -0.794 175.111 176.000 -0.158 0.000 1.021 128 Q CA -0.609 55.122 55.803 -0.121 0.000 0.867 128 Q CB 1.732 30.412 28.738 -0.096 0.000 1.210 128 Q HN 0.633 nan 8.270 nan 0.000 0.487 129 L N 2.917 124.049 121.223 -0.151 0.000 2.360 129 L HA 0.048 4.388 4.340 0.001 0.000 0.276 129 L C 0.783 177.547 176.870 -0.177 0.000 1.121 129 L CA 0.679 55.408 54.840 -0.185 0.000 0.845 129 L CB 0.686 42.628 42.059 -0.195 0.000 1.143 129 L HN 0.467 nan 8.230 nan 0.000 0.452 130 D N 1.723 121.999 120.400 -0.207 0.000 2.369 130 D HA 0.099 4.740 4.640 0.001 0.000 0.231 130 D C -0.152 176.058 176.300 -0.151 0.000 0.967 130 D CA 1.112 55.013 54.000 -0.166 0.000 0.905 130 D CB 0.524 41.215 40.800 -0.182 0.000 1.044 130 D HN 0.571 nan 8.370 nan 0.000 0.487 131 S N -1.242 114.351 115.700 -0.178 0.000 2.565 131 S HA 0.537 5.007 4.470 0.001 0.000 0.274 131 S C -1.525 172.967 174.600 -0.180 0.000 1.144 131 S CA -0.962 57.141 58.200 -0.162 0.000 0.849 131 S CB 1.462 64.599 63.200 -0.104 0.000 1.103 131 S HN -0.062 nan 8.310 nan 0.000 0.455 132 V N 2.817 122.619 119.914 -0.186 0.000 2.483 132 V HA 0.719 4.839 4.120 0.001 0.000 0.297 132 V C -0.683 175.327 176.094 -0.140 0.000 1.027 132 V CA -0.584 61.623 62.300 -0.155 0.000 0.855 132 V CB 1.688 33.408 31.823 -0.171 0.000 0.995 132 V HN 0.881 nan 8.190 nan 0.000 0.424 133 R N 4.719 125.100 120.500 -0.199 0.000 2.621 133 R HA 0.665 5.005 4.340 0.001 0.000 0.292 133 R C -1.212 174.796 176.300 -0.487 0.000 0.969 133 R CA -0.622 55.244 56.100 -0.389 0.000 0.887 133 R CB 2.647 32.618 30.300 -0.549 0.000 1.180 133 R HN 0.607 nan 8.270 nan 0.000 0.450 134 I N 3.423 123.702 120.570 -0.486 0.000 2.378 134 I HA 0.398 4.568 4.170 0.001 0.000 0.291 134 I C -0.485 175.396 176.117 -0.394 0.000 0.992 134 I CA -0.488 60.621 61.300 -0.318 0.000 1.154 134 I CB 0.862 38.790 38.000 -0.120 0.000 1.315 134 I HN 0.266 nan 8.210 nan 0.000 0.448 135 F N 0.000 119.976 119.950 0.044 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 58.023 58.000 0.039 0.000 1.383 135 F CB 0.000 39.022 39.000 0.036 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574