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 1st9_1_B DATA FIRST_RESID 39 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKP 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.597 174.600 -0.005 0.000 1.055 39 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 39 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 40 D N 2.625 123.014 120.400 -0.018 0.000 2.493 40 D HA 0.344 4.899 4.640 -0.142 0.000 0.240 40 D C 0.479 176.751 176.300 -0.046 0.000 1.142 40 D CA 0.432 54.419 54.000 -0.022 0.000 0.872 40 D CB 0.656 41.438 40.800 -0.030 0.000 1.173 40 D HN 0.668 nan 8.370 nan 0.000 0.467 41 A N 4.170 126.981 122.820 -0.015 0.000 2.488 41 A HA 0.331 4.566 4.320 -0.142 0.000 0.249 41 A C -2.021 175.515 177.584 -0.079 0.000 1.083 41 A CA -1.055 50.965 52.037 -0.028 0.000 0.768 41 A CB -0.168 18.909 19.000 0.128 0.000 1.017 41 A HN 0.319 nan 8.150 nan 0.000 0.496 42 P HA 0.002 nan 4.420 nan 0.000 0.261 42 P C -0.219 177.142 177.300 0.102 0.000 1.183 42 P CA 0.060 63.060 63.100 -0.167 0.000 0.761 42 P CB 0.316 31.767 31.700 -0.416 0.000 0.785 43 N N 2.814 121.545 118.700 0.052 0.000 2.518 43 N HA 0.332 4.987 4.740 -0.142 0.000 0.266 43 N C -0.797 174.801 175.510 0.147 0.000 1.196 43 N CA 0.003 53.063 53.050 0.016 0.000 0.947 43 N CB -0.119 38.347 38.487 -0.035 0.000 1.098 43 N HN 0.247 nan 8.380 nan 0.000 0.450 44 F N 0.030 120.025 119.950 0.075 0.000 2.643 44 F HA 0.738 5.178 4.527 -0.145 0.000 0.314 44 F C -1.353 174.470 175.800 0.038 0.000 1.096 44 F CA -1.124 56.916 58.000 0.067 0.000 0.953 44 F CB 0.767 39.828 39.000 0.102 0.000 1.345 44 F HN 0.039 nan 8.300 nan 0.000 0.468 45 V N 3.156 123.261 119.914 0.319 0.000 2.483 45 V HA 0.640 4.674 4.120 -0.142 0.000 0.297 45 V C -0.610 175.658 176.094 0.290 0.000 1.027 45 V CA -0.557 61.868 62.300 0.209 0.000 0.855 45 V CB 1.502 33.382 31.823 0.095 0.000 0.995 45 V HN 0.778 nan 8.190 nan 0.000 0.424 46 L N 2.896 124.296 121.223 0.294 0.000 2.376 46 L HA 0.594 4.849 4.340 -0.142 0.000 0.258 46 L C -0.250 176.695 176.870 0.125 0.000 1.013 46 L CA -0.656 54.290 54.840 0.177 0.000 0.822 46 L CB 2.792 44.930 42.059 0.132 0.000 1.388 46 L HN 0.593 nan 8.230 nan 0.000 0.413 47 E N 1.361 121.609 120.200 0.080 0.000 2.289 47 E HA 0.122 4.387 4.350 -0.142 0.000 0.278 47 E C -1.162 175.482 176.600 0.072 0.000 1.032 47 E CA -0.634 55.807 56.400 0.067 0.000 0.854 47 E CB 1.104 30.834 29.700 0.050 0.000 1.046 47 E HN 0.542 nan 8.360 nan 0.000 0.409 48 D N 1.830 122.277 120.400 0.078 0.000 2.411 48 D HA -0.042 4.512 4.640 -0.142 0.000 0.251 48 D C 0.925 177.273 176.300 0.080 0.000 1.201 48 D CA -0.172 53.880 54.000 0.087 0.000 0.996 48 D CB 0.800 41.655 40.800 0.093 0.000 1.101 48 D HN 0.416 nan 8.370 nan 0.000 0.504 49 T N -2.710 111.900 114.554 0.093 0.000 3.113 49 T HA -0.043 4.221 4.350 -0.142 0.000 0.263 49 T C 0.690 175.435 174.700 0.074 0.000 1.143 49 T CA 0.200 62.354 62.100 0.091 0.000 1.090 49 T CB -0.422 68.518 68.868 0.120 0.000 0.922 49 T HN 0.320 nan 8.240 nan 0.000 0.521 50 N N 1.144 119.885 118.700 0.068 0.000 2.322 50 N HA 0.235 4.890 4.740 -0.142 0.000 0.194 50 N C 1.496 177.033 175.510 0.045 0.000 1.126 50 N CA 0.652 53.734 53.050 0.054 0.000 0.845 50 N CB 0.334 38.855 38.487 0.056 0.000 0.976 50 N HN 0.674 nan 8.380 nan 0.000 0.475 51 G N 1.024 109.852 108.800 0.046 0.000 2.148 51 G HA2 -0.311 3.564 3.960 -0.142 0.000 0.254 51 G HA3 -0.311 3.564 3.960 -0.142 0.000 0.254 51 G C 0.138 175.062 174.900 0.039 0.000 0.981 51 G CA 0.215 45.338 45.100 0.039 0.000 0.670 51 G HN 0.418 nan 8.290 nan 0.000 0.528 52 K N 0.841 121.268 120.400 0.045 0.000 2.211 52 K HA 0.459 4.694 4.320 -0.142 0.000 0.275 52 K C 0.614 177.244 176.600 0.049 0.000 1.024 52 K CA -0.954 55.359 56.287 0.043 0.000 0.887 52 K CB 0.398 32.925 32.500 0.044 0.000 1.084 52 K HN 0.085 nan 8.250 nan 0.000 0.463 53 R N 4.333 124.859 120.500 0.043 0.000 2.401 53 R HA 0.208 4.463 4.340 -0.142 0.000 0.299 53 R C -0.061 176.264 176.300 0.042 0.000 1.064 53 R CA -0.289 55.841 56.100 0.049 0.000 1.000 53 R CB 0.277 30.601 30.300 0.041 0.000 0.973 53 R HN 0.524 nan 8.270 nan 0.000 0.438 54 I N 2.293 122.897 120.570 0.055 0.000 2.362 54 I HA 0.254 4.339 4.170 -0.142 0.000 0.289 54 I C 0.445 176.545 176.117 -0.028 0.000 0.994 54 I CA -0.655 60.660 61.300 0.025 0.000 1.158 54 I CB 1.554 39.589 38.000 0.058 0.000 1.315 54 I HN 0.500 nan 8.210 nan 0.000 0.451 55 E N 4.253 124.398 120.200 -0.092 0.000 2.197 55 E HA 0.174 4.439 4.350 -0.142 0.000 0.281 55 E C 0.655 177.065 176.600 -0.317 0.000 0.995 55 E CA -0.611 55.673 56.400 -0.193 0.000 0.808 55 E CB 1.696 31.331 29.700 -0.107 0.000 1.093 55 E HN 0.505 nan 8.360 nan 0.000 0.394 56 L N 4.258 125.109 121.223 -0.620 0.000 2.042 56 L HA -0.216 4.039 4.340 -0.142 0.000 0.210 56 L C 2.034 178.756 176.870 -0.247 0.000 1.076 56 L CA 2.660 57.160 54.840 -0.567 0.000 0.749 56 L CB -0.659 40.933 42.059 -0.777 0.000 0.893 56 L HN 0.713 nan 8.230 nan 0.000 0.432 57 S N -1.766 113.821 115.700 -0.187 0.000 2.442 57 S HA -0.167 4.217 4.470 -0.142 0.000 0.236 57 S C 1.565 176.121 174.600 -0.073 0.000 1.007 57 S CA 1.005 59.145 58.200 -0.100 0.000 0.965 57 S CB -0.828 62.326 63.200 -0.076 0.000 0.773 57 S HN 0.529 nan 8.310 nan 0.000 0.504 58 D N 1.719 122.070 120.400 -0.082 0.000 2.309 58 D HA 0.037 4.592 4.640 -0.142 0.000 0.212 58 D C 1.316 177.597 176.300 -0.032 0.000 0.968 58 D CA 0.689 54.660 54.000 -0.048 0.000 0.882 58 D CB -0.219 40.556 40.800 -0.043 0.000 0.918 58 D HN 0.463 nan 8.370 nan 0.000 0.503 59 L N 0.026 121.224 121.223 -0.042 0.000 2.628 59 L HA 0.115 4.369 4.340 -0.142 0.000 0.229 59 L C 0.776 177.643 176.870 -0.005 0.000 1.137 59 L CA -0.170 54.661 54.840 -0.014 0.000 0.909 59 L CB 0.134 42.186 42.059 -0.011 0.000 1.137 59 L HN -0.259 nan 8.230 nan 0.000 0.470 60 K N 0.453 120.845 120.400 -0.013 0.000 2.469 60 K HA 0.164 4.399 4.320 -0.142 0.000 0.274 60 K C 1.237 177.840 176.600 0.006 0.000 0.983 60 K CA 0.964 57.249 56.287 -0.004 0.000 0.974 60 K CB 0.418 32.913 32.500 -0.009 0.000 0.913 60 K HN 0.228 nan 8.250 nan 0.000 0.493 61 G N 1.770 110.576 108.800 0.011 0.000 2.268 61 G HA2 -0.268 3.607 3.960 -0.142 0.000 0.240 61 G HA3 -0.268 3.607 3.960 -0.142 0.000 0.240 61 G C -0.119 174.795 174.900 0.023 0.000 1.010 61 G CA 0.053 45.162 45.100 0.015 0.000 0.618 61 G HN 0.515 nan 8.290 nan 0.000 0.516 62 K N 0.527 120.944 120.400 0.028 0.000 2.208 62 K HA 0.579 4.814 4.320 -0.142 0.000 0.247 62 K C 0.610 177.236 176.600 0.043 0.000 0.953 62 K CA -0.308 56.003 56.287 0.040 0.000 0.837 62 K CB 1.777 34.308 32.500 0.051 0.000 1.131 62 K HN 0.284 nan 8.250 nan 0.000 0.431 63 G N 0.500 109.329 108.800 0.049 0.000 2.442 63 G HA2 0.354 4.229 3.960 -0.142 0.000 0.249 63 G HA3 0.354 4.229 3.960 -0.142 0.000 0.249 63 G C -0.687 174.257 174.900 0.074 0.000 1.263 63 G CA -0.364 44.768 45.100 0.052 0.000 0.846 63 G HN 0.254 nan 8.290 nan 0.000 0.555 64 V N 2.590 122.551 119.914 0.079 0.000 2.444 64 V HA 0.302 4.336 4.120 -0.142 0.000 0.294 64 V C -0.893 175.271 176.094 0.116 0.000 1.022 64 V CA -0.703 61.655 62.300 0.096 0.000 0.850 64 V CB 1.512 33.381 31.823 0.076 0.000 0.992 64 V HN 0.665 nan 8.190 nan 0.000 0.426 65 F N 6.516 126.438 119.950 -0.047 0.000 2.351 65 F HA 0.560 5.001 4.527 -0.145 0.000 0.362 65 F C -0.304 175.433 175.800 -0.106 0.000 1.131 65 F CA -0.616 57.330 58.000 -0.091 0.000 1.187 65 F CB 0.861 39.770 39.000 -0.152 0.000 1.434 65 F HN 0.420 nan 8.300 nan 0.000 0.553 66 L N 7.397 128.543 121.223 -0.129 0.000 2.270 66 L HA 0.337 4.591 4.340 -0.142 0.000 0.286 66 L C -0.632 176.144 176.870 -0.157 0.000 1.059 66 L CA 0.071 54.848 54.840 -0.105 0.000 0.839 66 L CB 0.173 42.216 42.059 -0.026 0.000 1.221 66 L HN 0.588 nan 8.230 nan 0.000 0.431 67 N N 4.765 123.349 118.700 -0.194 0.000 2.446 67 N HA 0.259 4.913 4.740 -0.142 0.000 0.265 67 N C -1.413 174.068 175.510 -0.049 0.000 0.975 67 N CA -0.489 52.497 53.050 -0.106 0.000 0.928 67 N CB 0.710 39.124 38.487 -0.121 0.000 1.160 67 N HN 0.292 nan 8.380 nan 0.000 0.495 68 F N 4.501 124.479 119.950 0.048 0.000 2.411 68 F HA 0.462 4.906 4.527 -0.138 0.000 0.350 68 F C 0.392 176.262 175.800 0.117 0.000 1.114 68 F CA -0.382 57.644 58.000 0.044 0.000 1.135 68 F CB 0.584 39.574 39.000 -0.017 0.000 1.120 68 F HN 0.349 nan 8.300 nan 0.000 0.495 69 W N 2.009 123.297 121.300 -0.021 0.000 3.074 69 W HA 0.810 5.371 4.660 -0.166 0.000 0.332 69 W C -1.238 175.056 176.519 -0.377 0.000 1.253 69 W CA -1.801 55.454 57.345 -0.151 0.000 1.180 69 W CB 1.362 30.815 29.460 -0.011 0.000 1.445 69 W HN 0.766 nan 8.180 nan 0.000 0.573 70 G N -0.158 108.230 108.800 -0.687 0.000 2.619 70 G HA2 0.441 4.316 3.960 -0.142 0.000 0.296 70 G HA3 0.441 4.316 3.960 -0.142 0.000 0.296 70 G C 0.415 174.753 174.900 -0.937 0.000 1.334 70 G CA -0.058 44.234 45.100 -1.348 0.000 0.934 70 G HN 0.757 nan 8.290 nan 0.000 0.476 71 T N -2.750 111.369 114.554 -0.725 0.000 2.962 71 T HA -0.135 4.130 4.350 -0.142 0.000 0.270 71 T C 1.743 176.442 174.700 -0.001 0.000 1.088 71 T CA 1.875 63.770 62.100 -0.342 0.000 1.127 71 T CB -0.313 68.549 68.868 -0.008 0.000 0.883 71 T HN 0.791 nan 8.240 nan 0.000 0.493 72 W N 0.579 121.894 121.300 0.024 0.000 3.003 72 W HA 0.487 5.061 4.660 -0.144 0.000 0.257 72 W C 0.713 177.277 176.519 0.076 0.000 1.308 72 W CA -1.453 55.929 57.345 0.061 0.000 1.529 72 W CB -0.865 28.610 29.460 0.024 0.000 1.115 72 W HN 0.253 nan 8.180 nan 0.000 0.659 73 C N 4.481 123.573 119.300 -0.347 0.000 2.322 73 C HA 0.222 4.597 4.460 -0.142 0.000 0.343 73 C C 1.859 176.849 174.990 0.001 0.000 1.190 73 C CA -0.436 58.459 59.018 -0.205 0.000 1.704 73 C CB 0.040 27.521 27.740 -0.433 0.000 2.293 73 C HN 0.361 nan 8.230 nan 0.000 0.523 74 E N 5.181 125.435 120.200 0.091 0.000 2.047 74 E HA -0.075 4.189 4.350 -0.142 0.000 0.191 74 E C -0.410 176.241 176.600 0.085 0.000 0.987 74 E CA 1.510 57.969 56.400 0.097 0.000 0.799 74 E CB -1.127 28.641 29.700 0.113 0.000 0.752 74 E HN 0.686 nan 8.360 nan 0.000 0.449 75 P HA -0.071 nan 4.420 nan 0.000 0.220 75 P C 1.333 178.691 177.300 0.098 0.000 1.148 75 P CA 0.955 64.108 63.100 0.090 0.000 0.803 75 P CB -0.150 31.601 31.700 0.086 0.000 0.782 76 C N 0.225 119.583 119.300 0.097 0.000 2.453 76 C HA -0.029 4.346 4.460 -0.142 0.000 0.277 76 C C 2.648 177.779 174.990 0.234 0.000 1.262 76 C CA 0.779 59.900 59.018 0.171 0.000 1.718 76 C CB -1.411 26.439 27.740 0.184 0.000 2.031 76 C HN 0.246 nan 8.230 nan 0.000 0.480 77 K N 1.158 121.599 120.400 0.068 0.000 2.103 77 K HA -0.206 4.029 4.320 -0.142 0.000 0.207 77 K C 2.146 178.758 176.600 0.020 0.000 1.048 77 K CA 1.388 57.611 56.287 -0.106 0.000 0.930 77 K CB -0.207 32.240 32.500 -0.089 0.000 0.716 77 K HN 0.473 nan 8.250 nan 0.000 0.444 78 K N 1.510 121.938 120.400 0.046 0.000 2.097 78 K HA -0.192 4.043 4.320 -0.142 0.000 0.206 78 K C 1.877 178.355 176.600 -0.203 0.000 1.049 78 K CA 1.763 58.039 56.287 -0.019 0.000 0.933 78 K CB 0.126 32.657 32.500 0.050 0.000 0.717 78 K HN 0.306 nan 8.250 nan 0.000 0.442 79 E N -0.906 119.266 120.200 -0.047 0.000 2.442 79 E HA -0.084 4.180 4.350 -0.142 0.000 0.195 79 E C 1.567 178.128 176.600 -0.066 0.000 1.030 79 E CA 0.044 56.405 56.400 -0.064 0.000 0.869 79 E CB -0.244 29.523 29.700 0.113 0.000 0.857 79 E HN 0.224 nan 8.360 nan 0.000 0.505 80 F N 2.321 122.193 119.950 -0.131 0.000 2.126 80 F HA -0.052 4.389 4.527 -0.144 0.000 0.299 80 F C -0.554 175.268 175.800 0.037 0.000 1.096 80 F CA 1.326 59.318 58.000 -0.013 0.000 1.255 80 F CB -0.851 38.120 39.000 -0.048 0.000 0.997 80 F HN 0.139 nan 8.300 nan 0.000 0.479 81 P HA -0.182 nan 4.420 nan 0.000 0.218 81 P C 1.060 178.454 177.300 0.157 0.000 1.149 81 P CA 1.546 64.698 63.100 0.086 0.000 0.817 81 P CB -0.240 31.448 31.700 -0.019 0.000 0.785 82 Y N -1.211 119.155 120.300 0.108 0.000 2.200 82 Y HA -0.036 4.430 4.550 -0.139 0.000 0.290 82 Y C 2.502 178.412 175.900 0.016 0.000 1.137 82 Y CA 0.468 58.605 58.100 0.062 0.000 1.163 82 Y CB -1.742 36.748 38.460 0.049 0.000 0.988 82 Y HN -0.096 nan 8.280 nan 0.000 0.518 83 M N -0.260 119.384 119.600 0.075 0.000 2.080 83 M HA -0.224 4.171 4.480 -0.142 0.000 0.260 83 M C 2.487 178.779 176.300 -0.014 0.000 1.068 83 M CA 1.996 57.190 55.300 -0.176 0.000 1.109 83 M CB -0.536 31.758 32.600 -0.510 0.000 1.342 83 M HN 0.280 nan 8.290 nan 0.000 0.405 84 A N 0.152 123.093 122.820 0.202 0.000 1.902 84 A HA -0.196 4.039 4.320 -0.142 0.000 0.217 84 A C 1.863 179.607 177.584 0.267 0.000 1.181 84 A CA 2.227 54.466 52.037 0.337 0.000 0.623 84 A CB -0.920 18.275 19.000 0.325 0.000 0.818 84 A HN 0.522 nan 8.150 nan 0.000 0.443 85 N N -0.655 118.173 118.700 0.214 0.000 2.142 85 N HA -0.135 4.520 4.740 -0.142 0.000 0.186 85 N C 1.877 177.507 175.510 0.201 0.000 1.023 85 N CA 1.478 54.638 53.050 0.184 0.000 0.852 85 N CB -0.183 38.407 38.487 0.170 0.000 0.998 85 N HN 0.368 nan 8.380 nan 0.000 0.424 86 Q N -0.875 119.057 119.800 0.219 0.000 2.167 86 Q HA -0.115 4.140 4.340 -0.142 0.000 0.202 86 Q C 1.489 177.710 176.000 0.369 0.000 0.970 86 Q CA 0.779 56.769 55.803 0.311 0.000 0.855 86 Q CB -0.526 28.364 28.738 0.254 0.000 0.911 86 Q HN 0.549 nan 8.270 nan 0.000 0.438 87 Y N 2.066 122.436 120.300 0.115 0.000 2.274 87 Y HA -0.188 4.278 4.550 -0.141 0.000 0.290 87 Y C 1.854 177.837 175.900 0.138 0.000 1.145 87 Y CA 1.303 59.466 58.100 0.104 0.000 1.203 87 Y CB 0.079 38.580 38.460 0.069 0.000 0.984 87 Y HN 0.019 nan 8.280 nan 0.000 0.533 88 K N -1.448 119.045 120.400 0.156 0.000 2.152 88 K HA -0.244 3.991 4.320 -0.142 0.000 0.206 88 K C 1.898 178.515 176.600 0.028 0.000 1.048 88 K CA 1.495 57.810 56.287 0.047 0.000 0.933 88 K CB -0.313 32.228 32.500 0.069 0.000 0.721 88 K HN 0.338 nan 8.250 nan 0.000 0.447 89 H N -0.506 118.517 119.070 -0.078 0.000 2.399 89 H HA 0.056 4.527 4.556 -0.143 0.000 0.300 89 H C 1.300 176.448 175.328 -0.300 0.000 1.048 89 H CA 0.991 56.904 56.048 -0.226 0.000 1.370 89 H CB 0.093 29.653 29.762 -0.337 0.000 1.428 89 H HN 0.048 nan 8.280 nan 0.000 0.534 90 F N 0.642 120.567 119.950 -0.042 0.000 2.698 90 F HA 0.176 4.617 4.527 -0.144 0.000 0.295 90 F C 2.455 178.165 175.800 -0.150 0.000 1.124 90 F CA 0.249 58.159 58.000 -0.151 0.000 1.426 90 F CB 0.066 38.984 39.000 -0.137 0.000 1.120 90 F HN 0.062 nan 8.300 nan 0.000 0.583 91 K N 0.608 120.915 120.400 -0.157 0.000 2.063 91 K HA -0.189 4.046 4.320 -0.142 0.000 0.208 91 K C 1.984 178.512 176.600 -0.119 0.000 1.048 91 K CA 1.822 57.918 56.287 -0.319 0.000 0.928 91 K CB -0.228 31.793 32.500 -0.799 0.000 0.713 91 K HN 0.290 nan 8.250 nan 0.000 0.442 92 S N -0.052 115.591 115.700 -0.095 0.000 2.603 92 S HA 0.029 4.414 4.470 -0.142 0.000 0.220 92 S C 1.079 175.668 174.600 -0.017 0.000 0.967 92 S CA 0.082 58.254 58.200 -0.046 0.000 0.920 92 S CB 0.307 63.482 63.200 -0.041 0.000 0.773 92 S HN 0.308 nan 8.310 nan 0.000 0.529 93 Q N 0.448 120.246 119.800 -0.003 0.000 2.219 93 Q HA 0.285 4.540 4.340 -0.142 0.000 0.209 93 Q C 0.890 176.924 176.000 0.056 0.000 0.854 93 Q CA 0.344 56.161 55.803 0.023 0.000 0.960 93 Q CB 0.826 29.574 28.738 0.017 0.000 1.116 93 Q HN 0.761 nan 8.270 nan 0.000 0.500 94 G N 0.931 109.761 108.800 0.050 0.000 2.132 94 G HA2 -0.215 3.660 3.960 -0.142 0.000 0.228 94 G HA3 -0.215 3.660 3.960 -0.142 0.000 0.228 94 G C -0.037 174.909 174.900 0.077 0.000 1.000 94 G CA 0.008 45.141 45.100 0.055 0.000 0.693 94 G HN 0.189 nan 8.290 nan 0.000 0.515 95 V N 0.174 120.151 119.914 0.104 0.000 2.427 95 V HA 0.682 4.717 4.120 -0.142 0.000 0.286 95 V C 0.206 176.413 176.094 0.189 0.000 1.034 95 V CA -0.686 61.683 62.300 0.115 0.000 0.893 95 V CB 1.822 33.688 31.823 0.072 0.000 0.982 95 V HN 0.392 nan 8.190 nan 0.000 0.452 96 E N 3.844 124.152 120.200 0.180 0.000 2.183 96 E HA 0.549 4.814 4.350 -0.142 0.000 0.271 96 E C -0.902 175.778 176.600 0.134 0.000 0.919 96 E CA -0.438 56.100 56.400 0.230 0.000 0.781 96 E CB 1.425 31.220 29.700 0.158 0.000 1.140 96 E HN 0.568 nan 8.360 nan 0.000 0.402 97 I N 3.784 124.348 120.570 -0.010 0.000 2.428 97 I HA 0.257 4.342 4.170 -0.142 0.000 0.289 97 I C -0.617 175.452 176.117 -0.079 0.000 1.019 97 I CA -0.824 60.362 61.300 -0.190 0.000 1.351 97 I CB 1.288 38.853 38.000 -0.726 0.000 1.412 97 I HN 0.246 nan 8.210 nan 0.000 0.513 98 V N 6.300 126.199 119.914 -0.024 0.000 2.380 98 V HA 0.430 4.465 4.120 -0.142 0.000 0.286 98 V C 0.151 176.226 176.094 -0.031 0.000 1.015 98 V CA -0.601 61.710 62.300 0.019 0.000 0.834 98 V CB 1.406 33.274 31.823 0.075 0.000 1.009 98 V HN 0.817 nan 8.190 nan 0.000 0.428 99 A N 5.195 128.049 122.820 0.056 0.000 2.366 99 A HA 0.662 4.896 4.320 -0.142 0.000 0.322 99 A C -0.197 177.578 177.584 0.318 0.000 1.397 99 A CA -0.361 51.760 52.037 0.140 0.000 0.984 99 A CB 0.472 19.560 19.000 0.145 0.000 1.149 99 A HN 0.656 nan 8.150 nan 0.000 0.540 100 V N 4.947 124.850 119.914 -0.017 0.000 2.387 100 V HA 0.048 4.083 4.120 -0.142 0.000 0.260 100 V C 0.805 176.683 176.094 -0.360 0.000 1.054 100 V CA -0.605 61.509 62.300 -0.309 0.000 0.967 100 V CB 0.224 31.465 31.823 -0.970 0.000 1.036 100 V HN 0.916 nan 8.190 nan 0.000 0.481 101 N N 4.309 122.740 118.700 -0.448 0.000 2.497 101 N HA 0.095 4.750 4.740 -0.142 0.000 0.271 101 N C -0.528 174.654 175.510 -0.546 0.000 1.142 101 N CA -0.322 52.121 53.050 -1.012 0.000 0.965 101 N CB 1.692 39.658 38.487 -0.869 0.000 1.077 101 N HN 0.399 nan 8.380 nan 0.000 0.462 102 V N 3.801 123.410 119.914 -0.508 0.000 2.299 102 V HA 0.298 4.333 4.120 -0.142 0.000 0.255 102 V C 1.404 177.440 176.094 -0.097 0.000 1.100 102 V CA 0.346 62.538 62.300 -0.180 0.000 0.938 102 V CB -0.006 31.787 31.823 -0.050 0.000 1.139 102 V HN 1.018 nan 8.190 nan 0.000 0.490 103 G N 3.898 112.644 108.800 -0.089 0.000 2.176 103 G HA2 -0.217 3.658 3.960 -0.142 0.000 0.253 103 G HA3 -0.217 3.658 3.960 -0.142 0.000 0.253 103 G C 0.114 174.997 174.900 -0.029 0.000 0.979 103 G CA 0.211 45.293 45.100 -0.031 0.000 0.641 103 G HN 0.597 nan 8.290 nan 0.000 0.530 104 E N 0.716 120.872 120.200 -0.074 0.000 2.312 104 E HA 0.551 4.816 4.350 -0.142 0.000 0.259 104 E C 0.878 177.454 176.600 -0.039 0.000 1.122 104 E CA -0.006 56.368 56.400 -0.044 0.000 0.922 104 E CB 0.935 30.591 29.700 -0.072 0.000 1.109 104 E HN 0.472 nan 8.360 nan 0.000 0.442 105 S N 0.323 116.020 115.700 -0.004 0.000 2.603 105 S HA 0.114 4.499 4.470 -0.142 0.000 0.268 105 S C 0.797 175.414 174.600 0.029 0.000 1.317 105 S CA -0.560 57.648 58.200 0.013 0.000 1.012 105 S CB 1.201 64.418 63.200 0.027 0.000 0.926 105 S HN 0.464 nan 8.310 nan 0.000 0.539 106 K N 0.619 121.042 120.400 0.038 0.000 2.074 106 K HA -0.089 4.146 4.320 -0.142 0.000 0.209 106 K C 1.850 178.513 176.600 0.104 0.000 1.048 106 K CA 1.840 58.165 56.287 0.063 0.000 0.926 106 K CB -0.550 31.977 32.500 0.047 0.000 0.713 106 K HN 0.604 nan 8.250 nan 0.000 0.444 107 I N 0.817 121.441 120.570 0.090 0.000 2.202 107 I HA -0.273 3.812 4.170 -0.142 0.000 0.242 107 I C 2.524 178.736 176.117 0.159 0.000 1.091 107 I CA 1.100 62.475 61.300 0.126 0.000 1.368 107 I CB -0.368 37.684 38.000 0.086 0.000 1.058 107 I HN 0.161 nan 8.210 nan 0.000 0.410 108 A N 0.352 123.241 122.820 0.116 0.000 1.902 108 A HA -0.155 4.080 4.320 -0.142 0.000 0.217 108 A C 2.421 180.101 177.584 0.160 0.000 1.181 108 A CA 1.764 53.876 52.037 0.123 0.000 0.623 108 A CB -0.966 18.085 19.000 0.085 0.000 0.818 108 A HN 0.245 nan 8.150 nan 0.000 0.443 109 V N 0.051 120.048 119.914 0.138 0.000 2.343 109 V HA -0.281 3.754 4.120 -0.142 0.000 0.247 109 V C 2.540 178.791 176.094 0.263 0.000 1.051 109 V CA 2.151 64.571 62.300 0.199 0.000 1.036 109 V CB -1.020 30.885 31.823 0.136 0.000 0.654 109 V HN 0.839 nan 8.190 nan 0.000 0.451 110 H N 0.754 119.911 119.070 0.145 0.000 2.321 110 H HA -0.171 4.409 4.556 0.040 0.000 0.300 110 H C 2.219 177.622 175.328 0.125 0.000 1.087 110 H CA 2.042 58.162 56.048 0.120 0.000 1.319 110 H CB -0.017 29.791 29.762 0.077 0.000 1.379 110 H HN 0.387 nan 8.280 nan 0.000 0.501 111 N N 0.511 119.166 118.700 -0.075 0.000 2.104 111 N HA -0.166 4.489 4.740 -0.142 0.000 0.190 111 N C 1.937 177.416 175.510 -0.051 0.000 1.024 111 N CA 1.159 54.133 53.050 -0.127 0.000 0.853 111 N CB -0.892 37.628 38.487 0.054 0.000 1.008 111 N HN 0.344 nan 8.380 nan 0.000 0.424 112 F N 1.336 121.264 119.950 -0.036 0.000 2.113 112 F HA 0.008 4.439 4.527 -0.159 0.000 0.297 112 F C 2.309 178.083 175.800 -0.042 0.000 1.103 112 F CA 1.105 59.117 58.000 0.020 0.000 1.248 112 F CB -0.187 38.871 39.000 0.097 0.000 0.999 112 F HN -0.083 nan 8.300 nan 0.000 0.475 113 M N 0.090 119.794 119.600 0.174 0.000 2.159 113 M HA -0.226 4.169 4.480 -0.142 0.000 0.263 113 M C 2.156 178.375 176.300 -0.135 0.000 1.063 113 M CA 1.745 57.056 55.300 0.019 0.000 1.110 113 M CB -0.496 32.136 32.600 0.053 0.000 1.374 113 M HN 0.047 nan 8.290 nan 0.000 0.411 114 K N -0.315 119.949 120.400 -0.227 0.000 2.515 114 K HA -0.060 4.175 4.320 -0.142 0.000 0.196 114 K C 1.446 177.903 176.600 -0.238 0.000 1.038 114 K CA 0.964 57.109 56.287 -0.237 0.000 0.967 114 K CB 0.194 32.493 32.500 -0.335 0.000 0.780 114 K HN 0.154 nan 8.250 nan 0.000 0.483 115 S N -0.737 114.780 115.700 -0.304 0.000 2.502 115 S HA 0.069 4.454 4.470 -0.142 0.000 0.228 115 S C 0.548 174.763 174.600 -0.643 0.000 1.061 115 S CA 0.069 58.001 58.200 -0.448 0.000 0.935 115 S CB 0.054 62.949 63.200 -0.509 0.000 0.809 115 S HN 0.314 nan 8.310 nan 0.000 0.510 116 Y N 1.716 121.704 120.300 -0.520 0.000 2.532 116 Y HA 0.335 4.795 4.550 -0.150 0.000 0.283 116 Y C 1.523 177.276 175.900 -0.246 0.000 1.181 116 Y CA -0.299 57.543 58.100 -0.430 0.000 1.256 116 Y CB -0.217 37.853 38.460 -0.648 0.000 1.112 116 Y HN 0.321 nan 8.280 nan 0.000 0.521 117 G N 0.882 109.587 108.800 -0.157 0.000 2.356 117 G HA2 -0.291 3.584 3.960 -0.142 0.000 0.296 117 G HA3 -0.291 3.584 3.960 -0.142 0.000 0.296 117 G C -0.019 174.815 174.900 -0.109 0.000 1.022 117 G CA 0.270 45.305 45.100 -0.108 0.000 0.961 117 G HN 0.157 nan 8.290 nan 0.000 0.510 118 V N 1.110 120.925 119.914 -0.165 0.000 2.458 118 V HA 0.070 4.104 4.120 -0.142 0.000 0.287 118 V C 1.578 177.464 176.094 -0.346 0.000 1.009 118 V CA 0.587 62.677 62.300 -0.351 0.000 1.091 118 V CB 0.736 32.322 31.823 -0.394 0.000 0.960 118 V HN 0.740 nan 8.190 nan 0.000 0.476 119 N N 4.904 123.364 118.700 -0.400 0.000 2.402 119 N HA 0.019 4.673 4.740 -0.142 0.000 0.174 119 N C 0.299 175.765 175.510 -0.072 0.000 1.027 119 N CA 0.360 53.343 53.050 -0.112 0.000 0.891 119 N CB -0.068 38.478 38.487 0.097 0.000 1.016 119 N HN 0.510 nan 8.380 nan 0.000 0.439 120 F N -0.246 119.676 119.950 -0.046 0.000 2.411 120 F HA 0.786 5.235 4.527 -0.129 0.000 0.324 120 F C -2.561 173.173 175.800 -0.109 0.000 1.086 120 F CA -3.557 54.303 58.000 -0.235 0.000 1.028 120 F CB -0.770 37.797 39.000 -0.722 0.000 1.284 120 F HN -0.283 nan 8.300 nan 0.000 0.501 121 P HA 0.211 nan 4.420 nan 0.000 0.268 121 P C -1.012 176.429 177.300 0.235 0.000 1.204 121 P CA -0.089 63.114 63.100 0.171 0.000 0.768 121 P CB 0.998 32.779 31.700 0.135 0.000 0.842 122 V N 4.236 124.270 119.914 0.200 0.000 2.588 122 V HA 0.462 4.496 4.120 -0.142 0.000 0.304 122 V C 0.256 176.460 176.094 0.185 0.000 1.042 122 V CA -0.668 61.787 62.300 0.259 0.000 0.877 122 V CB 2.128 34.139 31.823 0.313 0.000 0.996 122 V HN 0.429 nan 8.190 nan 0.000 0.425 123 V N 3.197 123.202 119.914 0.151 0.000 3.046 123 V HA 0.729 4.764 4.120 -0.142 0.000 0.316 123 V C -0.769 175.331 176.094 0.011 0.000 1.104 123 V CA -1.016 61.331 62.300 0.078 0.000 1.006 123 V CB 2.151 34.017 31.823 0.072 0.000 1.058 123 V HN 0.639 nan 8.190 nan 0.000 0.440 124 L N 1.899 123.117 121.223 -0.008 0.000 2.301 124 L HA 0.474 4.729 4.340 -0.142 0.000 0.278 124 L C -0.408 176.420 176.870 -0.071 0.000 1.022 124 L CA -0.254 54.556 54.840 -0.051 0.000 0.854 124 L CB 1.061 43.112 42.059 -0.013 0.000 1.226 124 L HN 0.736 nan 8.230 nan 0.000 0.429 125 D N 1.567 121.895 120.400 -0.121 0.000 2.608 125 D HA -0.002 4.553 4.640 -0.142 0.000 0.224 125 D C 1.592 177.857 176.300 -0.058 0.000 1.123 125 D CA 0.008 53.950 54.000 -0.097 0.000 1.030 125 D CB 0.683 41.418 40.800 -0.109 0.000 1.093 125 D HN 0.625 nan 8.370 nan 0.000 0.497 126 T N -1.119 113.413 114.554 -0.037 0.000 2.833 126 T HA -0.152 4.113 4.350 -0.142 0.000 0.269 126 T C 0.891 175.581 174.700 -0.015 0.000 1.054 126 T CA 0.908 62.993 62.100 -0.025 0.000 1.135 126 T CB 0.120 68.982 68.868 -0.010 0.000 0.869 126 T HN 0.161 nan 8.240 nan 0.000 0.466 127 D N 0.858 121.252 120.400 -0.009 0.000 2.479 127 D HA 0.261 4.816 4.640 -0.142 0.000 0.218 127 D C 0.521 176.820 176.300 -0.001 0.000 1.177 127 D CA -0.233 53.765 54.000 -0.003 0.000 0.830 127 D CB 0.242 41.043 40.800 0.002 0.000 1.014 127 D HN 0.393 nan 8.370 nan 0.000 0.503 128 R N 0.194 120.692 120.500 -0.003 0.000 3.875 128 R HA -0.231 4.024 4.340 -0.142 0.000 0.321 128 R C 1.200 177.505 176.300 0.009 0.000 1.196 128 R CA 0.646 56.749 56.100 0.005 0.000 0.868 128 R CB -1.940 28.365 30.300 0.007 0.000 1.333 128 R HN 0.312 nan 8.270 nan 0.000 0.522 129 Q N -0.053 119.754 119.800 0.011 0.000 2.119 129 Q HA -0.065 4.190 4.340 -0.142 0.000 0.201 129 Q C 1.908 177.931 176.000 0.039 0.000 0.972 129 Q CA 1.675 57.491 55.803 0.022 0.000 0.847 129 Q CB 0.202 28.956 28.738 0.028 0.000 0.903 129 Q HN 0.322 nan 8.270 nan 0.000 0.433 130 V N 0.845 120.779 119.914 0.033 0.000 2.407 130 V HA -0.203 3.832 4.120 -0.142 0.000 0.245 130 V C 2.148 178.325 176.094 0.138 0.000 1.041 130 V CA 0.993 63.333 62.300 0.066 0.000 1.040 130 V CB -0.468 31.249 31.823 -0.176 0.000 0.671 130 V HN 0.283 nan 8.190 nan 0.000 0.455 131 L N 0.596 121.877 121.223 0.098 0.000 2.021 131 L HA -0.273 3.982 4.340 -0.142 0.000 0.215 131 L C 2.149 178.965 176.870 -0.090 0.000 1.074 131 L CA 2.377 57.161 54.840 -0.093 0.000 0.760 131 L CB -0.666 41.374 42.059 -0.031 0.000 0.889 131 L HN 0.306 nan 8.230 nan 0.000 0.433 132 D N -0.283 120.103 120.400 -0.023 0.000 2.117 132 D HA -0.130 4.425 4.640 -0.142 0.000 0.198 132 D C 2.219 178.506 176.300 -0.022 0.000 0.982 132 D CA 1.472 55.459 54.000 -0.023 0.000 0.828 132 D CB -0.283 40.511 40.800 -0.010 0.000 0.967 132 D HN 0.538 nan 8.370 nan 0.000 0.464 133 A N -0.158 122.669 122.820 0.012 0.000 1.972 133 A HA -0.184 4.051 4.320 -0.142 0.000 0.219 133 A C 1.615 179.110 177.584 -0.148 0.000 1.169 133 A CA 1.043 53.063 52.037 -0.027 0.000 0.635 133 A CB -0.787 18.237 19.000 0.039 0.000 0.810 133 A HN 0.262 nan 8.150 nan 0.000 0.446 134 Y N -1.066 119.108 120.300 -0.210 0.000 2.466 134 Y HA 0.165 4.631 4.550 -0.139 0.000 0.272 134 Y C 0.651 176.438 175.900 -0.187 0.000 1.169 134 Y CA 0.108 58.005 58.100 -0.338 0.000 1.285 134 Y CB 0.118 38.170 38.460 -0.681 0.000 1.078 134 Y HN 0.467 nan 8.280 nan 0.000 0.523 135 D N -0.073 120.299 120.400 -0.047 0.000 2.723 135 D HA -0.170 4.385 4.640 -0.142 0.000 0.236 135 D C -0.916 175.369 176.300 -0.024 0.000 1.138 135 D CA 0.291 54.273 54.000 -0.029 0.000 0.676 135 D CB -1.102 39.690 40.800 -0.013 0.000 1.069 135 D HN -0.026 nan 8.370 nan 0.000 0.430 136 V N 0.823 120.675 119.914 -0.104 0.000 2.530 136 V HA 0.442 4.477 4.120 -0.142 0.000 0.282 136 V C 1.247 177.288 176.094 -0.089 0.000 1.048 136 V CA 0.700 62.915 62.300 -0.142 0.000 0.997 136 V CB 1.491 33.053 31.823 -0.435 0.000 0.987 136 V HN 0.312 nan 8.190 nan 0.000 0.477 137 S N 5.194 120.866 115.700 -0.048 0.000 3.334 137 S HA 0.318 4.703 4.470 -0.142 0.000 0.224 137 S C -1.954 172.653 174.600 0.011 0.000 0.959 137 S CA -0.015 58.176 58.200 -0.015 0.000 0.815 137 S CB -0.049 63.146 63.200 -0.008 0.000 0.861 137 S HN 0.688 nan 8.310 nan 0.000 0.596 138 P HA 0.297 nan 4.420 nan 0.000 0.271 138 P C -1.121 176.200 177.300 0.036 0.000 1.220 138 P CA 0.151 63.272 63.100 0.034 0.000 0.768 138 P CB 0.396 32.107 31.700 0.018 0.000 0.848 139 L N 5.333 126.599 121.223 0.072 0.000 2.334 139 L HA 0.473 4.728 4.340 -0.142 0.000 0.275 139 L C -1.823 175.084 176.870 0.061 0.000 1.036 139 L CA -2.281 52.599 54.840 0.066 0.000 0.807 139 L CB 1.559 43.648 42.059 0.049 0.000 1.231 139 L HN 0.262 nan 8.230 nan 0.000 0.438 140 P HA 0.225 nan 4.420 nan 0.000 0.276 140 P C -0.894 176.426 177.300 0.033 0.000 1.244 140 P CA -0.279 62.867 63.100 0.076 0.000 0.801 140 P CB 1.291 33.039 31.700 0.080 0.000 1.006 141 T N 0.863 115.448 114.554 0.052 0.000 2.886 141 T HA 0.481 4.746 4.350 -0.142 0.000 0.292 141 T C -0.657 174.032 174.700 -0.017 0.000 1.012 141 T CA -0.266 61.796 62.100 -0.063 0.000 0.982 141 T CB 1.266 70.068 68.868 -0.111 0.000 1.018 141 T HN 0.287 nan 8.240 nan 0.000 0.451 142 T N 2.878 117.264 114.554 -0.280 0.000 2.824 142 T HA 0.634 4.899 4.350 -0.142 0.000 0.282 142 T C -1.099 173.256 174.700 -0.576 0.000 0.993 142 T CA -0.486 61.399 62.100 -0.358 0.000 0.967 142 T CB 0.508 69.038 68.868 -0.563 0.000 0.960 142 T HN 0.326 nan 8.240 nan 0.000 0.441 143 F N 2.385 122.209 119.950 -0.210 0.000 2.427 143 F HA 0.504 4.945 4.527 -0.144 0.000 0.346 143 F C 0.080 175.746 175.800 -0.222 0.000 1.120 143 F CA -1.214 56.709 58.000 -0.128 0.000 1.033 143 F CB 1.005 40.058 39.000 0.088 0.000 1.126 143 F HN 0.223 nan 8.300 nan 0.000 0.462 144 L N 5.565 126.726 121.223 -0.104 0.000 2.255 144 L HA 0.478 4.732 4.340 -0.142 0.000 0.289 144 L C -0.502 176.383 176.870 0.025 0.000 1.046 144 L CA -0.240 54.539 54.840 -0.100 0.000 0.816 144 L CB 0.587 42.548 42.059 -0.164 0.000 1.197 144 L HN 0.543 nan 8.230 nan 0.000 0.427 145 I N 3.745 124.350 120.570 0.058 0.000 2.378 145 I HA 0.234 4.319 4.170 -0.142 0.000 0.291 145 I C 0.061 176.210 176.117 0.053 0.000 0.992 145 I CA -0.724 60.624 61.300 0.080 0.000 1.154 145 I CB 1.685 39.751 38.000 0.111 0.000 1.315 145 I HN 0.624 nan 8.210 nan 0.000 0.448 146 N N 7.279 126.004 118.700 0.043 0.000 2.379 146 N HA 0.305 4.960 4.740 -0.142 0.000 0.260 146 N C -2.305 173.223 175.510 0.030 0.000 1.254 146 N CA -1.976 51.093 53.050 0.032 0.000 0.958 146 N CB -0.095 38.407 38.487 0.024 0.000 1.208 146 N HN 0.156 nan 8.380 nan 0.000 0.532 147 P HA -0.052 nan 4.420 nan 0.000 0.223 147 P C 0.082 177.391 177.300 0.015 0.000 1.144 147 P CA 1.268 64.380 63.100 0.021 0.000 0.783 147 P CB 0.159 31.871 31.700 0.021 0.000 0.771 148 E N -1.484 118.724 120.200 0.015 0.000 2.489 148 E HA 0.228 4.493 4.350 -0.142 0.000 0.193 148 E C 1.415 178.021 176.600 0.009 0.000 1.057 148 E CA 0.571 56.977 56.400 0.010 0.000 0.866 148 E CB -0.868 28.838 29.700 0.010 0.000 0.916 148 E HN 0.118 nan 8.360 nan 0.000 0.500 149 G N 0.869 109.679 108.800 0.016 0.000 2.136 149 G HA2 -0.264 3.611 3.960 -0.142 0.000 0.242 149 G HA3 -0.264 3.611 3.960 -0.142 0.000 0.242 149 G C -0.091 174.825 174.900 0.028 0.000 0.989 149 G CA 0.005 45.117 45.100 0.019 0.000 0.682 149 G HN 0.028 nan 8.290 nan 0.000 0.522 150 K N 0.265 120.683 120.400 0.030 0.000 2.130 150 K HA 0.589 4.824 4.320 -0.142 0.000 0.268 150 K C 0.396 177.030 176.600 0.056 0.000 0.983 150 K CA -0.849 55.458 56.287 0.033 0.000 0.893 150 K CB 2.259 34.772 32.500 0.022 0.000 1.066 150 K HN 0.088 nan 8.250 nan 0.000 0.450 151 V N 3.482 123.440 119.914 0.073 0.000 2.415 151 V HA -0.022 4.012 4.120 -0.142 0.000 0.267 151 V C 1.541 177.673 176.094 0.063 0.000 1.042 151 V CA -0.128 62.240 62.300 0.113 0.000 1.000 151 V CB 0.579 32.511 31.823 0.182 0.000 1.015 151 V HN 0.670 nan 8.190 nan 0.000 0.478 152 V N 2.048 121.986 119.914 0.039 0.000 3.307 152 V HA 0.398 4.433 4.120 -0.142 0.000 0.253 152 V C 0.565 176.649 176.094 -0.017 0.000 1.149 152 V CA 0.714 63.020 62.300 0.011 0.000 1.112 152 V CB -0.250 31.578 31.823 0.009 0.000 0.777 152 V HN 0.772 nan 8.190 nan 0.000 0.464 153 K N -0.424 119.946 120.400 -0.050 0.000 2.598 153 K HA 0.604 4.839 4.320 -0.142 0.000 0.271 153 K C -2.115 174.357 176.600 -0.214 0.000 0.947 153 K CA -0.534 55.680 56.287 -0.121 0.000 0.854 153 K CB 2.823 35.230 32.500 -0.154 0.000 1.401 153 K HN -0.012 nan 8.250 nan 0.000 0.415 154 V N 2.693 122.442 119.914 -0.275 0.000 2.555 154 V HA 0.571 4.606 4.120 -0.142 0.000 0.302 154 V C -0.840 174.991 176.094 -0.437 0.000 1.038 154 V CA -0.807 61.212 62.300 -0.470 0.000 0.887 154 V CB 1.762 33.301 31.823 -0.472 0.000 0.991 154 V HN 0.501 nan 8.190 nan 0.000 0.434 155 V N 3.074 122.680 119.914 -0.513 0.000 2.482 155 V HA 0.474 4.509 4.120 -0.142 0.000 0.295 155 V C -0.055 175.870 176.094 -0.282 0.000 1.026 155 V CA -0.319 61.754 62.300 -0.377 0.000 0.856 155 V CB 2.004 33.530 31.823 -0.495 0.000 1.001 155 V HN 0.935 nan 8.190 nan 0.000 0.424 156 T N 3.488 117.936 114.554 -0.177 0.000 2.824 156 T HA 0.788 5.053 4.350 -0.142 0.000 0.280 156 T C 0.341 175.016 174.700 -0.042 0.000 0.995 156 T CA 0.502 62.534 62.100 -0.112 0.000 1.009 156 T CB 1.463 70.272 68.868 -0.098 0.000 0.955 156 T HN 1.573 nan 8.240 nan 0.000 0.452 157 G N 1.691 110.485 108.800 -0.010 0.000 2.756 157 G HA2 -0.117 3.758 3.960 -0.142 0.000 0.678 157 G HA3 -0.117 3.758 3.960 -0.142 0.000 0.678 157 G C -0.036 174.896 174.900 0.054 0.000 1.349 157 G CA -0.558 44.560 45.100 0.029 0.000 0.847 157 G HN 0.870 nan 8.290 nan 0.000 0.548 158 T N 0.388 114.989 114.554 0.079 0.000 2.903 158 T HA 0.504 4.769 4.350 -0.142 0.000 0.314 158 T C 0.795 175.578 174.700 0.138 0.000 1.078 158 T CA 0.679 62.846 62.100 0.112 0.000 1.114 158 T CB -0.092 68.848 68.868 0.121 0.000 0.987 158 T HN 0.532 nan 8.240 nan 0.000 0.548 159 M N 3.366 123.077 119.600 0.185 0.000 2.321 159 M HA 0.318 4.712 4.480 -0.142 0.000 0.315 159 M C 0.520 176.949 176.300 0.216 0.000 1.052 159 M CA -0.970 54.459 55.300 0.216 0.000 0.936 159 M CB 2.221 35.004 32.600 0.305 0.000 1.639 159 M HN 0.723 nan 8.290 nan 0.000 0.433 160 T N -2.259 112.354 114.554 0.098 0.000 2.828 160 T HA 0.184 4.449 4.350 -0.142 0.000 0.290 160 T C 0.882 175.509 174.700 -0.122 0.000 1.019 160 T CA -0.494 61.584 62.100 -0.036 0.000 1.031 160 T CB 1.364 70.174 68.868 -0.096 0.000 1.001 160 T HN 0.851 nan 8.240 nan 0.000 0.531 161 E N 0.529 120.487 120.200 -0.404 0.000 2.085 161 E HA -0.195 4.070 4.350 -0.142 0.000 0.194 161 E C 2.248 178.780 176.600 -0.114 0.000 0.994 161 E CA 1.566 57.818 56.400 -0.248 0.000 0.801 161 E CB -0.276 29.186 29.700 -0.396 0.000 0.743 161 E HN 0.840 nan 8.360 nan 0.000 0.453 162 S N 0.108 115.721 115.700 -0.146 0.000 2.382 162 S HA -0.212 4.173 4.470 -0.142 0.000 0.228 162 S C 2.042 176.573 174.600 -0.116 0.000 1.027 162 S CA 1.401 59.545 58.200 -0.092 0.000 0.991 162 S CB -0.364 62.776 63.200 -0.101 0.000 0.823 162 S HN 0.242 nan 8.310 nan 0.000 0.469 163 M N 0.960 120.434 119.600 -0.210 0.000 2.132 163 M HA 0.076 4.470 4.480 -0.142 0.000 0.263 163 M C 2.226 178.095 176.300 -0.718 0.000 1.065 163 M CA 1.515 56.519 55.300 -0.494 0.000 1.122 163 M CB -0.647 31.715 32.600 -0.397 0.000 1.365 163 M HN 0.283 nan 8.290 nan 0.000 0.411 164 I N -0.879 119.541 120.570 -0.250 0.000 2.226 164 I HA -0.346 3.739 4.170 -0.142 0.000 0.245 164 I C 2.697 178.761 176.117 -0.087 0.000 1.100 164 I CA 1.302 62.588 61.300 -0.023 0.000 1.374 164 I CB -0.773 37.256 38.000 0.048 0.000 1.057 164 I HN 0.414 nan 8.210 nan 0.000 0.413 165 H N 1.309 120.313 119.070 -0.111 0.000 2.319 165 H HA -0.218 4.252 4.556 -0.143 0.000 0.299 165 H C 1.620 176.902 175.328 -0.077 0.000 1.092 165 H CA 2.242 58.295 56.048 0.007 0.000 1.302 165 H CB 0.053 29.873 29.762 0.097 0.000 1.373 165 H HN 0.304 nan 8.280 nan 0.000 0.497 166 D N -0.010 120.313 120.400 -0.129 0.000 2.144 166 D HA -0.139 4.415 4.640 -0.142 0.000 0.199 166 D C 2.158 178.396 176.300 -0.104 0.000 0.984 166 D CA 0.819 54.731 54.000 -0.147 0.000 0.834 166 D CB -0.552 40.175 40.800 -0.122 0.000 0.955 166 D HN 0.438 nan 8.370 nan 0.000 0.465 167 Y N 0.620 120.875 120.300 -0.076 0.000 2.181 167 Y HA -0.075 4.389 4.550 -0.143 0.000 0.288 167 Y C 2.502 178.314 175.900 -0.148 0.000 1.146 167 Y CA 0.545 58.617 58.100 -0.048 0.000 1.164 167 Y CB -0.818 37.701 38.460 0.099 0.000 0.982 167 Y HN -0.001 nan 8.280 nan 0.000 0.515 168 M N -0.533 118.918 119.600 -0.248 0.000 2.175 168 M HA -0.215 4.180 4.480 -0.142 0.000 0.264 168 M C 1.839 177.755 176.300 -0.640 0.000 1.063 168 M CA 1.561 56.448 55.300 -0.689 0.000 1.119 168 M CB -0.596 31.080 32.600 -1.540 0.000 1.377 168 M HN 0.286 nan 8.290 nan 0.000 0.415 169 N N 0.474 118.861 118.700 -0.522 0.000 2.223 169 N HA -0.173 4.482 4.740 -0.142 0.000 0.185 169 N C 1.587 177.055 175.510 -0.069 0.000 1.016 169 N CA 0.694 53.653 53.050 -0.152 0.000 0.863 169 N CB -0.027 38.400 38.487 -0.100 0.000 0.983 169 N HN 0.133 nan 8.380 nan 0.000 0.429 170 L N 1.210 122.401 121.223 -0.054 0.000 2.131 170 L HA -0.025 4.229 4.340 -0.142 0.000 0.210 170 L C 1.532 178.401 176.870 -0.002 0.000 1.092 170 L CA 1.404 56.243 54.840 -0.001 0.000 0.759 170 L CB -0.154 41.927 42.059 0.038 0.000 0.903 170 L HN 0.270 nan 8.230 nan 0.000 0.435 171 I N -3.173 117.387 120.570 -0.018 0.000 4.082 171 I HA 0.166 4.251 4.170 -0.142 0.000 0.337 171 I C 0.548 176.669 176.117 0.007 0.000 1.352 171 I CA -0.564 60.737 61.300 0.002 0.000 1.097 171 I CB -0.421 37.589 38.000 0.017 0.000 1.048 171 I HN 0.053 nan 8.210 nan 0.000 0.393 172 K N 2.995 123.396 120.400 0.001 0.000 2.295 172 K HA 0.436 4.670 4.320 -0.142 0.000 0.270 172 K C -2.242 174.378 176.600 0.034 0.000 1.011 172 K CA -1.359 54.948 56.287 0.034 0.000 0.953 172 K CB -0.175 32.373 32.500 0.080 0.000 0.956 172 K HN -0.037 nan 8.250 nan 0.000 0.477 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.117 63.100 0.028 0.000 0.800 173 P CB 0.000 31.716 31.700 0.027 0.000 0.726