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 1x27_1_D DATA FIRST_RESID 64 DATA SEQUENCE NLVIALHSYE PSHDGDLGFE KGEQLRILEQ SGEWWKAQSL TTGQEGFIPF DATA SEQUENCE NFVAKANSLE PEPWFFKNLS RKDAERQLLA PGNTHGSFLI RESESTAGSF DATA SEQUENCE SLSVRDFDQN QGEVVKHYKI RNLDNGGFYI SPRITFPGLH ELVRHYTNAS DATA SEQUENCE DGLCTRLSRP CQT 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 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.470 175.510 -0.067 0.000 1.280 64 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 64 N CB 0.000 38.432 38.487 -0.092 0.000 1.341 65 L N 2.331 123.517 121.223 -0.061 0.000 2.307 65 L HA 0.740 5.080 4.340 0.000 0.000 0.284 65 L C -0.967 175.890 176.870 -0.021 0.000 1.023 65 L CA -0.823 53.995 54.840 -0.036 0.000 0.810 65 L CB 1.514 43.553 42.059 -0.032 0.000 1.231 65 L HN 0.294 nan 8.230 nan 0.000 0.423 66 V N 2.394 122.306 119.914 -0.002 0.000 2.925 66 V HA 0.652 4.772 4.120 0.000 0.000 0.311 66 V C -0.885 175.203 176.094 -0.010 0.000 1.104 66 V CA -0.895 61.416 62.300 0.018 0.000 0.954 66 V CB 1.885 33.754 31.823 0.076 0.000 1.022 66 V HN 0.635 nan 8.190 nan 0.000 0.427 67 I N 3.188 123.761 120.570 0.003 0.000 2.412 67 I HA 0.825 4.995 4.170 0.000 0.000 0.296 67 I C 0.715 176.829 176.117 -0.004 0.000 0.987 67 I CA -0.384 60.917 61.300 0.003 0.000 1.180 67 I CB 1.514 39.528 38.000 0.024 0.000 1.340 67 I HN 1.109 nan 8.210 nan 0.000 0.455 68 A N 7.671 130.502 122.820 0.018 0.000 2.438 68 A HA 0.272 4.592 4.320 0.000 0.000 0.280 68 A C 0.913 178.553 177.584 0.093 0.000 1.160 68 A CA -0.114 51.995 52.037 0.121 0.000 0.821 68 A CB -0.310 18.902 19.000 0.354 0.000 1.101 68 A HN 0.933 nan 8.150 nan 0.000 0.515 69 L N 1.656 122.867 121.223 -0.021 0.000 2.291 69 L HA 0.014 4.354 4.340 0.000 0.000 0.214 69 L C 0.686 177.306 176.870 -0.418 0.000 1.120 69 L CA 0.964 55.641 54.840 -0.273 0.000 0.799 69 L CB -0.431 41.349 42.059 -0.464 0.000 0.925 69 L HN 0.856 nan 8.230 nan 0.000 0.446 70 H N -3.070 116.023 119.070 0.038 0.000 3.008 70 H HA 0.305 4.861 4.556 0.000 0.000 0.354 70 H C -0.549 174.903 175.328 0.207 0.000 1.252 70 H CA -0.946 55.092 56.048 -0.017 0.000 1.117 70 H CB 1.475 30.999 29.762 -0.397 0.000 1.857 70 H HN -0.212 nan 8.280 nan 0.000 0.547 71 S N 0.565 116.429 115.700 0.273 0.000 2.617 71 S HA 0.226 4.696 4.470 0.000 0.000 0.269 71 S C -1.324 173.366 174.600 0.151 0.000 1.292 71 S CA -0.316 57.973 58.200 0.148 0.000 1.010 71 S CB 0.588 63.835 63.200 0.078 0.000 0.944 71 S HN 0.430 nan 8.310 nan 0.000 0.536 72 Y N 1.296 121.350 120.300 -0.409 0.000 2.362 72 Y HA 0.325 4.875 4.550 0.000 0.000 0.326 72 Y C -0.791 174.889 175.900 -0.366 0.000 1.083 72 Y CA -0.690 57.133 58.100 -0.462 0.000 1.073 72 Y CB 1.003 38.879 38.460 -0.973 0.000 1.211 72 Y HN 0.564 nan 8.280 nan 0.000 0.433 73 E N 7.755 127.523 120.200 -0.721 0.000 2.200 73 E HA 0.341 4.691 4.350 0.000 0.000 0.283 73 E C -2.647 173.416 176.600 -0.895 0.000 1.015 73 E CA -2.079 53.970 56.400 -0.585 0.000 0.819 73 E CB 1.276 30.787 29.700 -0.316 0.000 1.081 73 E HN 0.473 nan 8.360 nan 0.000 0.397 74 P HA -0.061 nan 4.420 nan 0.000 0.260 74 P C -0.071 177.066 177.300 -0.272 0.000 1.172 74 P CA 0.483 63.375 63.100 -0.347 0.000 0.760 74 P CB 0.778 32.413 31.700 -0.108 0.000 0.773 75 S N 2.311 117.927 115.700 -0.139 0.000 2.691 75 S HA 0.065 4.535 4.470 0.000 0.000 0.241 75 S C 0.381 174.802 174.600 -0.299 0.000 1.077 75 S CA 0.241 58.318 58.200 -0.205 0.000 0.900 75 S CB -0.217 62.877 63.200 -0.177 0.000 0.805 75 S HN 0.512 nan 8.310 nan 0.000 0.529 76 H N 1.161 120.226 119.070 -0.009 0.000 2.615 76 H HA 0.570 5.127 4.556 0.000 0.000 0.346 76 H C -0.899 174.409 175.328 -0.033 0.000 1.200 76 H CA -0.870 55.141 56.048 -0.062 0.000 1.264 76 H CB 0.086 29.745 29.762 -0.173 0.000 1.699 76 H HN 0.140 nan 8.280 nan 0.000 0.567 77 D N -0.305 120.152 120.400 0.096 0.000 2.443 77 D HA 0.299 4.939 4.640 0.000 0.000 0.239 77 D C 1.241 177.607 176.300 0.111 0.000 1.136 77 D CA 1.809 55.852 54.000 0.071 0.000 0.879 77 D CB 0.412 41.237 40.800 0.042 0.000 1.195 77 D HN 0.846 nan 8.370 nan 0.000 0.443 78 G N 1.558 110.440 108.800 0.137 0.000 2.189 78 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 78 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 78 G C 0.174 175.259 174.900 0.308 0.000 0.975 78 G CA 0.159 45.392 45.100 0.221 0.000 0.644 78 G HN 0.529 nan 8.290 nan 0.000 0.537 79 D N -0.601 119.959 120.400 0.266 0.000 2.358 79 D HA 0.550 5.190 4.640 0.000 0.000 0.244 79 D C 0.276 176.761 176.300 0.308 0.000 1.163 79 D CA -0.072 54.151 54.000 0.371 0.000 0.945 79 D CB 1.294 42.326 40.800 0.387 0.000 1.152 79 D HN 0.301 nan 8.370 nan 0.000 0.451 80 L N 1.017 122.485 121.223 0.408 0.000 2.372 80 L HA 0.554 4.894 4.340 0.000 0.000 0.273 80 L C 0.000 177.150 176.870 0.466 0.000 0.989 80 L CA -0.421 54.624 54.840 0.342 0.000 0.841 80 L CB 1.242 43.476 42.059 0.292 0.000 1.225 80 L HN 0.331 nan 8.230 nan 0.000 0.414 81 G N 3.986 112.938 108.800 0.252 0.000 2.503 81 G HA2 0.508 4.468 3.960 0.000 0.000 0.257 81 G HA3 0.508 4.468 3.960 0.000 0.000 0.257 81 G C -1.055 174.011 174.900 0.276 0.000 1.214 81 G CA -0.202 44.963 45.100 0.108 0.000 0.839 81 G HN 0.751 nan 8.290 nan 0.000 0.559 82 F N -1.252 118.796 119.950 0.163 0.000 2.665 82 F HA 0.564 5.091 4.527 0.000 0.000 0.308 82 F C -0.632 175.255 175.800 0.146 0.000 1.112 82 F CA -1.500 56.587 58.000 0.144 0.000 0.972 82 F CB 1.392 40.485 39.000 0.156 0.000 1.295 82 F HN 0.581 nan 8.300 nan 0.000 0.440 83 E N 2.762 123.131 120.200 0.281 0.000 2.366 83 E HA 0.137 4.487 4.350 0.000 0.000 0.266 83 E C -0.466 176.293 176.600 0.265 0.000 1.051 83 E CA -0.770 55.745 56.400 0.192 0.000 0.884 83 E CB 0.995 30.776 29.700 0.134 0.000 1.006 83 E HN 0.710 nan 8.360 nan 0.000 0.417 84 K N 2.598 123.119 120.400 0.201 0.000 2.472 84 K HA 0.000 4.320 4.320 0.000 0.000 0.280 84 K C 0.279 176.969 176.600 0.151 0.000 1.028 84 K CA 1.176 57.583 56.287 0.200 0.000 1.045 84 K CB -0.107 32.483 32.500 0.150 0.000 0.902 84 K HN 0.809 nan 8.250 nan 0.000 0.478 85 G N 2.924 111.808 108.800 0.140 0.000 2.132 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 85 G C -0.147 174.809 174.900 0.093 0.000 1.000 85 G CA 0.264 45.419 45.100 0.092 0.000 0.693 85 G HN 0.701 nan 8.290 nan 0.000 0.515 86 E N -0.341 119.935 120.200 0.127 0.000 2.283 86 E HA 0.573 4.923 4.350 0.000 0.000 0.271 86 E C 0.147 176.772 176.600 0.042 0.000 1.031 86 E CA -0.697 55.764 56.400 0.102 0.000 0.868 86 E CB 0.599 30.401 29.700 0.170 0.000 1.094 86 E HN 0.184 nan 8.360 nan 0.000 0.401 87 Q N 2.711 122.529 119.800 0.029 0.000 2.296 87 Q HA 0.343 4.683 4.340 0.000 0.000 0.257 87 Q C -1.584 174.406 176.000 -0.016 0.000 0.942 87 Q CA -0.337 55.468 55.803 0.004 0.000 0.939 87 Q CB 0.698 29.444 28.738 0.013 0.000 1.198 87 Q HN 0.327 nan 8.270 nan 0.000 0.429 88 L N 2.462 123.657 121.223 -0.047 0.000 2.323 88 L HA 0.618 4.958 4.340 0.000 0.000 0.265 88 L C -0.691 176.159 176.870 -0.034 0.000 1.012 88 L CA -0.609 54.195 54.840 -0.059 0.000 0.820 88 L CB 1.957 43.931 42.059 -0.143 0.000 1.334 88 L HN 0.556 nan 8.230 nan 0.000 0.427 89 R N 1.830 122.314 120.500 -0.027 0.000 2.360 89 R HA 0.584 4.925 4.340 0.000 0.000 0.318 89 R C -1.060 175.227 176.300 -0.022 0.000 0.950 89 R CA -0.558 55.527 56.100 -0.025 0.000 0.837 89 R CB 0.650 30.936 30.300 -0.024 0.000 1.165 89 R HN 0.427 nan 8.270 nan 0.000 0.458 90 I N 6.672 127.225 120.570 -0.028 0.000 2.588 90 I HA 0.010 4.180 4.170 0.000 0.000 0.283 90 I C 0.973 177.051 176.117 -0.065 0.000 1.119 90 I CA 0.135 61.414 61.300 -0.035 0.000 1.419 90 I CB 0.941 38.873 38.000 -0.113 0.000 1.394 90 I HN 0.866 nan 8.210 nan 0.000 0.562 91 L N 4.199 125.392 121.223 -0.049 0.000 2.547 91 L HA 0.280 4.620 4.340 0.000 0.000 0.218 91 L C 0.330 177.165 176.870 -0.059 0.000 1.048 91 L CA 0.309 55.117 54.840 -0.053 0.000 0.859 91 L CB 0.191 42.224 42.059 -0.044 0.000 1.128 91 L HN 0.571 nan 8.230 nan 0.000 0.483 92 E N 0.036 120.212 120.200 -0.040 0.000 2.331 92 E HA 0.301 4.651 4.350 0.000 0.000 0.275 92 E C -1.094 175.434 176.600 -0.120 0.000 0.895 92 E CA -0.349 56.031 56.400 -0.033 0.000 0.753 92 E CB 2.045 31.802 29.700 0.096 0.000 1.216 92 E HN 0.038 nan 8.360 nan 0.000 0.434 93 Q N 1.087 120.735 119.800 -0.253 0.000 2.824 93 Q HA 0.186 4.526 4.340 0.000 0.000 0.371 93 Q C -0.300 175.687 176.000 -0.020 0.000 1.071 93 Q CA -0.169 55.313 55.803 -0.535 0.000 1.064 93 Q CB 1.028 29.311 28.738 -0.758 0.000 1.332 93 Q HN 0.255 nan 8.270 nan 0.000 0.445 94 S N 0.764 116.605 115.700 0.234 0.000 3.870 94 S HA 0.210 4.680 4.470 0.000 0.000 0.198 94 S C 1.141 175.909 174.600 0.279 0.000 1.336 94 S CA 0.664 59.003 58.200 0.232 0.000 1.049 94 S CB -0.806 62.532 63.200 0.230 0.000 1.412 94 S HN 0.895 nan 8.310 nan 0.000 0.448 95 G N 2.246 111.201 108.800 0.259 0.000 2.846 95 G HA2 -0.399 3.561 3.960 0.000 0.000 0.317 95 G HA3 -0.399 3.561 3.960 0.000 0.000 0.317 95 G C 0.748 175.713 174.900 0.110 0.000 1.210 95 G CA 0.681 45.878 45.100 0.162 0.000 0.972 95 G HN 0.556 nan 8.290 nan 0.000 0.567 96 E N -0.405 119.838 120.200 0.072 0.000 2.158 96 E HA 0.099 4.449 4.350 0.000 0.000 0.191 96 E C 0.205 176.716 176.600 -0.149 0.000 0.982 96 E CA 0.357 56.763 56.400 0.010 0.000 0.823 96 E CB 0.104 29.864 29.700 0.100 0.000 0.766 96 E HN 0.457 nan 8.360 nan 0.000 0.468 97 W N 0.119 121.476 121.300 0.095 0.000 2.471 97 W HA 0.315 4.975 4.660 0.000 0.000 0.318 97 W C -0.971 175.817 176.519 0.448 0.000 1.034 97 W CA -0.887 56.528 57.345 0.117 0.000 1.224 97 W CB 0.707 30.149 29.460 -0.029 0.000 1.335 97 W HN -0.040 nan 8.180 nan 0.000 0.452 98 W N 2.575 124.103 121.300 0.380 0.000 2.512 98 W HA 0.406 5.066 4.660 0.000 0.000 0.335 98 W C -0.028 176.725 176.519 0.390 0.000 1.088 98 W CA -2.121 55.420 57.345 0.326 0.000 1.236 98 W CB 0.910 30.468 29.460 0.163 0.000 1.307 98 W HN 0.036 nan 8.180 nan 0.000 0.567 99 K N 2.058 122.735 120.400 0.463 0.000 2.284 99 K HA 0.594 4.914 4.320 0.000 0.000 0.287 99 K C -0.459 176.167 176.600 0.043 0.000 1.081 99 K CA 0.083 56.395 56.287 0.042 0.000 0.910 99 K CB 0.268 32.727 32.500 -0.067 0.000 1.088 99 K HN 0.448 nan 8.250 nan 0.000 0.478 100 A N 3.574 126.401 122.820 0.013 0.000 2.387 100 A HA 0.676 4.997 4.320 0.000 0.000 0.298 100 A C -1.349 176.225 177.584 -0.017 0.000 1.165 100 A CA -0.639 51.409 52.037 0.019 0.000 0.814 100 A CB 1.418 20.445 19.000 0.044 0.000 1.357 100 A HN 0.641 nan 8.150 nan 0.000 0.443 101 Q N 0.340 120.133 119.800 -0.012 0.000 2.268 101 Q HA 0.448 4.788 4.340 0.000 0.000 0.266 101 Q C -1.142 174.858 176.000 0.000 0.000 1.006 101 Q CA -0.335 55.464 55.803 -0.007 0.000 0.824 101 Q CB 2.119 30.848 28.738 -0.016 0.000 1.306 101 Q HN 0.814 nan 8.270 nan 0.000 0.424 102 S N 2.927 118.640 115.700 0.021 0.000 2.565 102 S HA 0.315 4.785 4.470 0.000 0.000 0.276 102 S C 0.555 175.167 174.600 0.021 0.000 1.326 102 S CA -0.307 57.911 58.200 0.030 0.000 1.045 102 S CB 0.311 63.551 63.200 0.066 0.000 0.918 102 S HN 0.631 nan 8.310 nan 0.000 0.505 103 L N 4.573 125.808 121.223 0.019 0.000 2.928 103 L HA 0.257 4.597 4.340 0.000 0.000 0.236 103 L C 0.585 177.469 176.870 0.024 0.000 1.290 103 L CA -0.101 54.748 54.840 0.016 0.000 1.099 103 L CB -0.595 41.471 42.059 0.010 0.000 1.437 103 L HN 0.763 nan 8.230 nan 0.000 0.493 104 T N -4.664 109.909 114.554 0.032 0.000 3.123 104 T HA -0.028 4.322 4.350 0.000 0.000 0.259 104 T C 1.445 176.167 174.700 0.036 0.000 0.871 104 T CA 0.633 62.755 62.100 0.036 0.000 0.857 104 T CB 0.535 69.430 68.868 0.046 0.000 1.267 104 T HN 0.327 nan 8.240 nan 0.000 0.556 105 T N -0.949 113.629 114.554 0.040 0.000 2.964 105 T HA 0.472 4.822 4.350 0.000 0.000 0.250 105 T C 2.042 176.760 174.700 0.029 0.000 0.982 105 T CA 1.204 63.327 62.100 0.038 0.000 0.959 105 T CB 0.120 69.019 68.868 0.051 0.000 1.141 105 T HN 0.746 nan 8.240 nan 0.000 0.494 106 G N 1.230 110.045 108.800 0.026 0.000 2.189 106 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 106 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 106 G C -0.026 174.883 174.900 0.016 0.000 0.975 106 G CA 0.542 45.652 45.100 0.017 0.000 0.644 106 G HN 0.883 nan 8.290 nan 0.000 0.537 107 Q N 0.896 120.713 119.800 0.027 0.000 2.373 107 Q HA 0.589 4.929 4.340 0.000 0.000 0.255 107 Q C 0.555 176.568 176.000 0.022 0.000 0.980 107 Q CA 0.250 56.070 55.803 0.028 0.000 0.882 107 Q CB 0.404 29.169 28.738 0.045 0.000 1.249 107 Q HN 0.599 nan 8.270 nan 0.000 0.438 108 E N 0.379 120.581 120.200 0.003 0.000 2.243 108 E HA 0.820 5.171 4.350 0.000 0.000 0.260 108 E C -0.598 175.980 176.600 -0.038 0.000 0.985 108 E CA -0.506 55.876 56.400 -0.030 0.000 0.858 108 E CB 1.622 31.285 29.700 -0.063 0.000 1.210 108 E HN 0.797 nan 8.360 nan 0.000 0.411 109 G N -0.031 108.695 108.800 -0.122 0.000 2.341 109 G HA2 0.200 4.160 3.960 0.000 0.000 0.293 109 G HA3 0.200 4.160 3.960 0.000 0.000 0.293 109 G C -1.830 172.942 174.900 -0.213 0.000 1.298 109 G CA -1.069 43.942 45.100 -0.148 0.000 0.868 109 G HN 0.240 nan 8.290 nan 0.000 0.540 110 F N 0.527 120.629 119.950 0.253 0.000 2.422 110 F HA 0.792 5.319 4.527 0.000 0.000 0.333 110 F C 1.045 177.135 175.800 0.484 0.000 1.095 110 F CA -0.611 57.605 58.000 0.360 0.000 1.038 110 F CB 1.757 40.971 39.000 0.358 0.000 1.156 110 F HN 0.577 nan 8.300 nan 0.000 0.483 111 I N 0.458 121.388 120.570 0.600 0.000 2.865 111 I HA 0.622 4.792 4.170 0.000 0.000 0.302 111 I C -2.918 173.058 176.117 -0.235 0.000 1.140 111 I CA -2.849 58.624 61.300 0.288 0.000 1.021 111 I CB 2.632 40.758 38.000 0.209 0.000 1.233 111 I HN 0.207 nan 8.210 nan 0.000 0.427 112 P HA 0.090 nan 4.420 nan 0.000 0.276 112 P C 0.612 177.404 177.300 -0.847 0.000 1.253 112 P CA -0.151 62.208 63.100 -1.236 0.000 0.766 112 P CB 0.459 31.306 31.700 -1.422 0.000 0.845 113 F N 4.715 124.053 119.950 -1.020 0.000 2.154 113 F HA -0.241 4.286 4.527 0.000 0.000 0.301 113 F C 1.428 176.844 175.800 -0.640 0.000 1.087 113 F CA 1.586 58.823 58.000 -1.272 0.000 1.274 113 F CB -1.720 36.152 39.000 -1.880 0.000 1.009 113 F HN 0.202 nan 8.300 nan 0.000 0.485 114 N N -0.503 117.228 118.700 -1.616 0.000 2.515 114 N HA -0.145 4.595 4.740 0.000 0.000 0.191 114 N C 0.692 176.022 175.510 -0.300 0.000 1.182 114 N CA 0.393 52.886 53.050 -0.929 0.000 0.879 114 N CB -0.918 36.984 38.487 -0.976 0.000 0.984 114 N HN 0.381 nan 8.380 nan 0.000 0.453 115 F N 0.906 120.595 119.950 -0.435 0.000 2.695 115 F HA 0.221 4.748 4.527 0.000 0.000 0.303 115 F C 0.934 176.673 175.800 -0.102 0.000 1.091 115 F CA -0.568 57.335 58.000 -0.162 0.000 1.300 115 F CB 0.374 39.370 39.000 -0.006 0.000 1.071 115 F HN -0.085 nan 8.300 nan 0.000 0.578 116 V N -2.739 117.155 119.914 -0.034 0.000 3.181 116 V HA 0.984 5.104 4.120 0.000 0.000 0.308 116 V C -0.973 175.120 176.094 -0.002 0.000 1.214 116 V CA -1.245 61.037 62.300 -0.030 0.000 1.053 116 V CB 1.325 33.120 31.823 -0.047 0.000 1.069 116 V HN -0.083 nan 8.190 nan 0.000 0.441 117 A N 0.866 123.713 122.820 0.045 0.000 2.486 117 A HA 0.833 5.153 4.320 0.000 0.000 0.300 117 A C -0.714 176.931 177.584 0.101 0.000 1.048 117 A CA -0.930 51.167 52.037 0.100 0.000 0.696 117 A CB 1.621 20.678 19.000 0.096 0.000 1.278 117 A HN 0.913 nan 8.150 nan 0.000 0.405 118 K N 0.848 121.307 120.400 0.098 0.000 2.504 118 K HA 0.229 4.549 4.320 0.000 0.000 0.278 118 K C 1.005 177.610 176.600 0.008 0.000 1.025 118 K CA 1.076 57.336 56.287 -0.045 0.000 1.093 118 K CB 0.527 32.789 32.500 -0.397 0.000 0.873 118 K HN 0.833 nan 8.250 nan 0.000 0.483 119 A N 4.156 126.967 122.820 -0.014 0.000 2.343 119 A HA 0.080 4.400 4.320 0.000 0.000 0.223 119 A C 0.154 177.745 177.584 0.011 0.000 1.214 119 A CA -0.172 51.879 52.037 0.023 0.000 0.900 119 A CB -0.039 18.971 19.000 0.017 0.000 0.942 119 A HN 0.698 nan 8.150 nan 0.000 0.507 120 N N 1.629 120.301 118.700 -0.047 0.000 2.412 120 N HA 0.004 4.744 4.740 0.000 0.000 0.258 120 N C 0.412 175.940 175.510 0.031 0.000 1.236 120 N CA 0.384 53.409 53.050 -0.042 0.000 0.882 120 N CB 0.617 39.033 38.487 -0.118 0.000 1.066 120 N HN 0.314 nan 8.380 nan 0.000 0.465 121 S N 1.623 117.323 115.700 -0.001 0.000 2.553 121 S HA -0.033 4.437 4.470 0.000 0.000 0.271 121 S C 1.716 176.271 174.600 -0.075 0.000 1.362 121 S CA -0.194 57.992 58.200 -0.024 0.000 1.010 121 S CB 0.379 63.562 63.200 -0.028 0.000 0.865 121 S HN 0.431 nan 8.310 nan 0.000 0.543 122 L N 2.009 123.105 121.223 -0.212 0.000 2.202 122 L HA 0.071 4.411 4.340 0.000 0.000 0.205 122 L C 2.558 179.233 176.870 -0.326 0.000 1.083 122 L CA 0.866 55.408 54.840 -0.496 0.000 0.790 122 L CB -0.651 40.738 42.059 -1.116 0.000 0.942 122 L HN 0.853 nan 8.230 nan 0.000 0.452 123 E N 0.989 121.138 120.200 -0.084 0.000 2.164 123 E HA -0.277 4.073 4.350 0.000 0.000 0.206 123 E C -0.551 175.995 176.600 -0.089 0.000 1.032 123 E CA 2.114 58.533 56.400 0.032 0.000 0.832 123 E CB -0.571 29.144 29.700 0.025 0.000 0.742 123 E HN 0.355 nan 8.360 nan 0.000 0.460 124 P HA -0.095 nan 4.420 nan 0.000 0.216 124 P C -0.459 176.674 177.300 -0.279 0.000 1.153 124 P CA 0.721 63.723 63.100 -0.163 0.000 0.848 124 P CB -0.038 31.590 31.700 -0.121 0.000 0.787 125 E N 0.254 120.201 120.200 -0.421 0.000 2.820 125 E HA -0.112 4.238 4.350 0.000 0.000 0.251 125 E C -1.519 174.594 176.600 -0.812 0.000 0.944 125 E CA -0.233 55.708 56.400 -0.765 0.000 0.955 125 E CB -0.339 28.479 29.700 -1.470 0.000 0.904 125 E HN 0.214 nan 8.360 nan 0.000 0.513 126 P HA -0.166 nan 4.420 nan 0.000 0.216 126 P C 1.136 178.160 177.300 -0.460 0.000 1.150 126 P CA 1.373 64.238 63.100 -0.391 0.000 0.843 126 P CB -0.042 31.580 31.700 -0.130 0.000 0.787 127 W N -3.128 118.015 121.300 -0.262 0.000 3.139 127 W HA 0.290 4.950 4.660 0.000 0.000 0.260 127 W C 0.050 176.390 176.519 -0.297 0.000 1.312 127 W CA -0.498 56.665 57.345 -0.303 0.000 1.606 127 W CB -1.128 28.162 29.460 -0.284 0.000 1.118 127 W HN -0.134 nan 8.180 nan 0.000 0.675 128 F N 1.997 121.431 119.950 -0.860 0.000 2.394 128 F HA 0.442 4.969 4.527 0.000 0.000 0.340 128 F C -1.186 174.042 175.800 -0.954 0.000 1.105 128 F CA -1.772 55.851 58.000 -0.628 0.000 1.124 128 F CB 0.565 39.132 39.000 -0.722 0.000 1.145 128 F HN -0.262 nan 8.300 nan 0.000 0.505 129 F N 6.477 125.991 119.950 -0.726 0.000 3.094 129 F HA 0.282 4.809 4.527 0.000 0.000 0.385 129 F C 0.619 176.013 175.800 -0.676 0.000 1.231 129 F CA -0.921 56.757 58.000 -0.537 0.000 1.207 129 F CB 1.052 39.906 39.000 -0.244 0.000 1.703 129 F HN 0.490 nan 8.300 nan 0.000 0.610 130 K N 1.334 121.295 120.400 -0.731 0.000 1.970 130 K HA -0.109 4.211 4.320 0.000 0.000 0.225 130 K C 0.447 176.968 176.600 -0.132 0.000 1.045 130 K CA 1.447 57.487 56.287 -0.412 0.000 1.002 130 K CB -0.033 32.383 32.500 -0.140 0.000 0.743 130 K HN 0.382 nan 8.250 nan 0.000 0.445 131 N N 1.856 120.518 118.700 -0.062 0.000 2.543 131 N HA 0.017 4.757 4.740 0.000 0.000 0.289 131 N C -0.968 174.526 175.510 -0.026 0.000 1.223 131 N CA 0.440 53.474 53.050 -0.027 0.000 1.080 131 N CB 0.040 38.520 38.487 -0.011 0.000 1.450 131 N HN 0.112 nan 8.380 nan 0.000 0.501 132 L N 0.532 121.737 121.223 -0.029 0.000 2.580 132 L HA 0.212 4.552 4.340 0.000 0.000 0.266 132 L C -0.040 176.815 176.870 -0.025 0.000 0.955 132 L CA -0.421 54.400 54.840 -0.030 0.000 0.886 132 L CB 1.866 43.909 42.059 -0.026 0.000 1.263 132 L HN 0.257 nan 8.230 nan 0.000 0.406 133 S N 3.807 119.488 115.700 -0.033 0.000 2.584 133 S HA 0.246 4.716 4.470 0.000 0.000 0.270 133 S C 1.389 175.969 174.600 -0.034 0.000 1.346 133 S CA 0.560 58.739 58.200 -0.035 0.000 1.018 133 S CB 0.887 64.065 63.200 -0.037 0.000 0.899 133 S HN 0.832 nan 8.310 nan 0.000 0.542 134 R N 1.750 122.217 120.500 -0.056 0.000 2.081 134 R HA -0.021 4.319 4.340 0.000 0.000 0.235 134 R C 1.662 177.938 176.300 -0.040 0.000 1.131 134 R CA 1.318 57.364 56.100 -0.089 0.000 0.960 134 R CB -0.231 29.945 30.300 -0.207 0.000 0.856 134 R HN 0.539 nan 8.270 nan 0.000 0.436 135 K N 0.617 120.992 120.400 -0.041 0.000 2.211 135 K HA -0.086 4.234 4.320 0.000 0.000 0.203 135 K C 1.451 178.044 176.600 -0.012 0.000 1.050 135 K CA 1.092 57.370 56.287 -0.016 0.000 0.945 135 K CB -0.115 32.370 32.500 -0.026 0.000 0.732 135 K HN 0.318 nan 8.250 nan 0.000 0.451 136 D N 0.805 121.190 120.400 -0.026 0.000 2.144 136 D HA -0.078 4.562 4.640 0.000 0.000 0.200 136 D C 1.772 178.043 176.300 -0.049 0.000 0.978 136 D CA 1.104 55.078 54.000 -0.042 0.000 0.833 136 D CB 0.011 40.778 40.800 -0.054 0.000 0.961 136 D HN 0.115 nan 8.370 nan 0.000 0.470 137 A N 1.038 123.847 122.820 -0.018 0.000 1.902 137 A HA -0.198 4.122 4.320 0.000 0.000 0.217 137 A C 2.041 179.629 177.584 0.006 0.000 1.181 137 A CA 1.405 53.438 52.037 -0.008 0.000 0.623 137 A CB -0.534 18.517 19.000 0.084 0.000 0.818 137 A HN 0.193 nan 8.150 nan 0.000 0.443 138 E N -0.727 119.502 120.200 0.048 0.000 2.153 138 E HA -0.190 4.160 4.350 0.000 0.000 0.194 138 E C 2.301 178.894 176.600 -0.011 0.000 0.988 138 E CA 1.141 57.560 56.400 0.031 0.000 0.811 138 E CB -0.093 29.646 29.700 0.064 0.000 0.746 138 E HN 0.548 nan 8.360 nan 0.000 0.466 139 R N 0.197 120.683 120.500 -0.024 0.000 2.055 139 R HA -0.091 4.249 4.340 0.000 0.000 0.226 139 R C 2.364 178.630 176.300 -0.057 0.000 1.135 139 R CA 1.040 57.117 56.100 -0.038 0.000 0.959 139 R CB -0.139 30.137 30.300 -0.040 0.000 0.854 139 R HN -0.029 nan 8.270 nan 0.000 0.431 140 Q N 0.763 120.513 119.800 -0.083 0.000 2.112 140 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 140 Q C 1.830 177.770 176.000 -0.100 0.000 0.987 140 Q CA 1.593 57.323 55.803 -0.122 0.000 0.858 140 Q CB -0.128 28.487 28.738 -0.206 0.000 0.905 140 Q HN 0.313 nan 8.270 nan 0.000 0.420 141 L N -0.871 120.306 121.223 -0.076 0.000 2.156 141 L HA -0.083 4.257 4.340 0.000 0.000 0.208 141 L C 1.915 178.761 176.870 -0.039 0.000 1.095 141 L CA 0.609 55.419 54.840 -0.050 0.000 0.770 141 L CB -0.140 41.902 42.059 -0.029 0.000 0.914 141 L HN 0.257 nan 8.230 nan 0.000 0.439 142 L N -0.631 120.569 121.223 -0.039 0.000 2.446 142 L HA 0.132 4.472 4.340 0.000 0.000 0.219 142 L C 1.420 178.272 176.870 -0.030 0.000 1.116 142 L CA -0.416 54.404 54.840 -0.033 0.000 0.844 142 L CB -0.249 41.792 42.059 -0.030 0.000 0.970 142 L HN 0.117 nan 8.230 nan 0.000 0.457 143 A N 0.375 123.174 122.820 -0.035 0.000 2.406 143 A HA 0.319 4.639 4.320 0.000 0.000 0.243 143 A C -2.096 175.473 177.584 -0.025 0.000 1.082 143 A CA -0.971 51.047 52.037 -0.031 0.000 0.786 143 A CB -0.526 18.450 19.000 -0.041 0.000 1.029 143 A HN -0.042 nan 8.150 nan 0.000 0.495 144 P HA 0.239 nan 4.420 nan 0.000 0.267 144 P C 1.032 178.325 177.300 -0.011 0.000 1.195 144 P CA 1.956 65.050 63.100 -0.010 0.000 0.773 144 P CB 0.448 32.144 31.700 -0.008 0.000 0.837 145 G N 0.384 109.183 108.800 -0.002 0.000 2.213 145 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 145 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 145 G C 0.317 175.220 174.900 0.006 0.000 0.991 145 G CA -0.325 44.776 45.100 0.001 0.000 0.629 145 G HN 0.570 nan 8.290 nan 0.000 0.517 146 N N 0.286 118.987 118.700 0.002 0.000 2.457 146 N HA 0.809 5.549 4.740 0.000 0.000 0.290 146 N C 0.285 175.802 175.510 0.011 0.000 1.232 146 N CA 0.572 53.628 53.050 0.009 0.000 0.852 146 N CB 2.026 40.509 38.487 -0.006 0.000 1.313 146 N HN 0.657 nan 8.380 nan 0.000 0.522 147 T N -2.997 111.572 114.554 0.024 0.000 2.630 147 T HA 0.296 4.646 4.350 0.000 0.000 0.300 147 T C -0.945 173.758 174.700 0.007 0.000 1.261 147 T CA -0.634 61.469 62.100 0.005 0.000 1.060 147 T CB 0.078 69.035 68.868 0.149 0.000 1.670 147 T HN 0.411 nan 8.240 nan 0.000 0.473 148 H N 0.462 119.567 119.070 0.059 0.000 3.070 148 H HA 0.441 4.997 4.556 0.000 0.000 0.313 148 H C 1.653 177.026 175.328 0.074 0.000 0.997 148 H CA 1.265 57.356 56.048 0.072 0.000 1.438 148 H CB -0.318 29.470 29.762 0.045 0.000 1.455 148 H HN 1.353 nan 8.280 nan 0.000 0.575 149 G N 2.119 111.028 108.800 0.182 0.000 2.175 149 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 149 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 149 G C 0.384 175.427 174.900 0.239 0.000 0.982 149 G CA 0.073 45.270 45.100 0.161 0.000 0.641 149 G HN 0.674 nan 8.290 nan 0.000 0.527 150 S N 0.676 116.499 115.700 0.206 0.000 2.549 150 S HA 0.690 5.160 4.470 0.000 0.000 0.279 150 S C -0.037 174.741 174.600 0.298 0.000 1.321 150 S CA 0.461 58.794 58.200 0.222 0.000 1.054 150 S CB 0.405 63.663 63.200 0.095 0.000 0.899 150 S HN 1.164 nan 8.310 nan 0.000 0.497 151 F N 1.617 121.619 119.950 0.086 0.000 2.726 151 F HA 0.913 5.440 4.527 0.000 0.000 0.324 151 F C -1.354 174.563 175.800 0.194 0.000 1.140 151 F CA -1.719 56.340 58.000 0.098 0.000 0.964 151 F CB 0.738 39.770 39.000 0.052 0.000 1.399 151 F HN 0.446 nan 8.300 nan 0.000 0.491 152 L N -0.554 120.793 121.223 0.207 0.000 2.789 152 L HA 0.680 5.020 4.340 0.000 0.000 0.258 152 L C -2.129 174.974 176.870 0.388 0.000 0.966 152 L CA -0.923 54.073 54.840 0.260 0.000 0.916 152 L CB 1.709 43.945 42.059 0.295 0.000 1.475 152 L HN 0.744 nan 8.230 nan 0.000 0.418 153 I N 1.729 122.577 120.570 0.463 0.000 2.389 153 I HA 0.680 4.850 4.170 0.000 0.000 0.288 153 I C -0.145 176.157 176.117 0.310 0.000 0.999 153 I CA -0.564 60.995 61.300 0.432 0.000 1.129 153 I CB 1.758 40.083 38.000 0.541 0.000 1.288 153 I HN 0.879 nan 8.210 nan 0.000 0.444 154 R N 4.219 124.878 120.500 0.265 0.000 2.893 154 R HA 0.549 4.889 4.340 0.000 0.000 0.245 154 R C -0.462 175.994 176.300 0.261 0.000 1.192 154 R CA -0.885 55.296 56.100 0.134 0.000 1.077 154 R CB 0.917 31.278 30.300 0.101 0.000 1.253 154 R HN 0.323 nan 8.270 nan 0.000 0.505 155 E N 1.387 121.665 120.200 0.129 0.000 2.014 155 E HA 0.065 4.415 4.350 0.000 0.000 0.275 155 E C -0.785 175.811 176.600 -0.007 0.000 0.997 155 E CA -0.176 56.268 56.400 0.073 0.000 0.804 155 E CB 1.032 30.746 29.700 0.023 0.000 1.090 155 E HN 0.599 nan 8.360 nan 0.000 0.401 156 S N 3.320 119.013 115.700 -0.010 0.000 3.551 156 S HA -0.198 4.272 4.470 0.000 0.000 0.425 156 S C 1.439 176.017 174.600 -0.037 0.000 1.149 156 S CA 1.070 59.262 58.200 -0.014 0.000 0.912 156 S CB 0.201 63.383 63.200 -0.029 0.000 0.641 156 S HN 0.658 nan 8.310 nan 0.000 0.481 157 E N 4.243 124.422 120.200 -0.035 0.000 2.047 157 E HA -0.140 4.210 4.350 0.000 0.000 0.191 157 E C 2.004 178.580 176.600 -0.041 0.000 0.987 157 E CA 1.500 57.875 56.400 -0.042 0.000 0.799 157 E CB -0.624 29.042 29.700 -0.056 0.000 0.752 157 E HN 0.772 nan 8.360 nan 0.000 0.449 158 S N 1.060 116.736 115.700 -0.041 0.000 2.380 158 S HA -0.105 4.365 4.470 0.000 0.000 0.213 158 S C 1.200 175.781 174.600 -0.031 0.000 1.037 158 S CA 1.231 59.411 58.200 -0.034 0.000 1.034 158 S CB -1.300 61.882 63.200 -0.030 0.000 1.022 158 S HN 0.279 nan 8.310 nan 0.000 0.418 159 T N 2.801 117.336 114.554 -0.032 0.000 2.870 159 T HA 0.581 4.931 4.350 0.000 0.000 0.300 159 T C 0.043 174.710 174.700 -0.055 0.000 0.989 159 T CA 0.159 62.238 62.100 -0.035 0.000 1.139 159 T CB 1.112 69.962 68.868 -0.029 0.000 0.920 159 T HN 0.618 nan 8.240 nan 0.000 0.537 160 A N 2.744 125.535 122.820 -0.047 0.000 3.004 160 A HA 0.615 4.935 4.320 0.000 0.000 0.286 160 A C 1.387 178.928 177.584 -0.071 0.000 1.632 160 A CA -0.005 51.999 52.037 -0.055 0.000 1.339 160 A CB -0.948 18.033 19.000 -0.032 0.000 1.136 160 A HN 1.167 nan 8.150 nan 0.000 0.577 161 G N -0.315 108.405 108.800 -0.134 0.000 3.751 161 G HA2 0.009 3.969 3.960 0.000 0.000 0.216 161 G HA3 0.009 3.969 3.960 0.000 0.000 0.216 161 G C 0.578 175.286 174.900 -0.319 0.000 0.911 161 G CA 0.438 45.441 45.100 -0.162 0.000 0.869 161 G HN 0.579 nan 8.290 nan 0.000 0.462 162 S N -0.208 115.331 115.700 -0.269 0.000 2.671 162 S HA 0.858 5.328 4.470 0.000 0.000 0.272 162 S C -0.796 173.495 174.600 -0.516 0.000 1.174 162 S CA 0.045 58.102 58.200 -0.237 0.000 1.004 162 S CB 0.564 63.753 63.200 -0.017 0.000 1.077 162 S HN 0.209 nan 8.310 nan 0.000 0.553 163 F N -0.007 120.039 119.950 0.161 0.000 2.599 163 F HA 0.533 5.060 4.527 0.000 0.000 0.311 163 F C 0.149 176.024 175.800 0.124 0.000 1.076 163 F CA -0.656 57.433 58.000 0.147 0.000 0.937 163 F CB 1.967 41.045 39.000 0.131 0.000 1.282 163 F HN 0.313 nan 8.300 nan 0.000 0.460 164 S N 1.759 117.661 115.700 0.337 0.000 2.542 164 S HA 0.682 5.152 4.470 0.000 0.000 0.293 164 S C -1.675 173.089 174.600 0.272 0.000 1.089 164 S CA -0.585 57.766 58.200 0.251 0.000 0.961 164 S CB 2.120 65.429 63.200 0.182 0.000 1.062 164 S HN 0.518 nan 8.310 nan 0.000 0.483 165 L N 2.550 123.927 121.223 0.257 0.000 2.272 165 L HA 0.674 5.014 4.340 0.000 0.000 0.289 165 L C -0.698 176.349 176.870 0.295 0.000 1.032 165 L CA 0.207 55.195 54.840 0.248 0.000 0.810 165 L CB 1.143 43.284 42.059 0.137 0.000 1.205 165 L HN 0.560 nan 8.230 nan 0.000 0.422 166 S N 4.291 120.155 115.700 0.275 0.000 2.478 166 S HA 0.734 5.204 4.470 0.000 0.000 0.312 166 S C -1.009 173.690 174.600 0.166 0.000 1.094 166 S CA -0.551 57.755 58.200 0.177 0.000 1.081 166 S CB 1.674 64.990 63.200 0.192 0.000 1.007 166 S HN 0.601 nan 8.310 nan 0.000 0.475 167 V N 4.408 124.378 119.914 0.093 0.000 2.638 167 V HA 0.564 4.684 4.120 0.000 0.000 0.306 167 V C -0.616 175.508 176.094 0.050 0.000 1.052 167 V CA -0.931 61.449 62.300 0.132 0.000 0.885 167 V CB 1.761 33.675 31.823 0.152 0.000 0.999 167 V HN 0.872 nan 8.190 nan 0.000 0.424 168 R N 4.110 124.647 120.500 0.062 0.000 2.297 168 R HA 0.479 4.819 4.340 0.000 0.000 0.308 168 R C -1.110 175.220 176.300 0.050 0.000 1.029 168 R CA -0.059 56.053 56.100 0.020 0.000 0.929 168 R CB 1.333 31.633 30.300 -0.000 0.000 1.046 168 R HN 0.946 nan 8.270 nan 0.000 0.461 169 D N 2.111 122.539 120.400 0.047 0.000 2.781 169 D HA 0.345 4.985 4.640 0.000 0.000 0.295 169 D C -1.498 174.907 176.300 0.175 0.000 1.143 169 D CA -0.447 53.630 54.000 0.128 0.000 1.076 169 D CB 1.073 41.951 40.800 0.130 0.000 1.444 169 D HN 0.302 nan 8.370 nan 0.000 0.567 170 F N 0.030 120.034 119.950 0.091 0.000 2.585 170 F HA 0.550 5.077 4.527 0.000 0.000 0.350 170 F C -0.535 175.298 175.800 0.055 0.000 1.074 170 F CA -0.260 57.791 58.000 0.085 0.000 1.032 170 F CB 1.795 40.925 39.000 0.218 0.000 1.330 170 F HN 0.329 nan 8.300 nan 0.000 0.495 171 D N -0.663 119.443 120.400 -0.491 0.000 2.710 171 D HA 0.129 4.769 4.640 0.000 0.000 0.276 171 D C -0.483 175.615 176.300 -0.336 0.000 1.267 171 D CA -0.397 53.443 54.000 -0.268 0.000 0.772 171 D CB 1.112 41.776 40.800 -0.227 0.000 1.299 171 D HN 0.460 nan 8.370 nan 0.000 0.421 172 Q N 1.101 120.831 119.800 -0.118 0.000 2.304 172 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 172 Q C 0.627 176.579 176.000 -0.080 0.000 0.936 172 Q CA 0.609 56.378 55.803 -0.058 0.000 0.878 172 Q CB -0.310 28.437 28.738 0.015 0.000 0.983 172 Q HN 0.401 nan 8.270 nan 0.000 0.516 173 N N 1.102 119.756 118.700 -0.077 0.000 2.272 173 N HA -0.108 4.632 4.740 0.000 0.000 0.185 173 N C 0.335 175.792 175.510 -0.089 0.000 1.014 173 N CA 1.246 54.257 53.050 -0.065 0.000 0.870 173 N CB 0.161 38.617 38.487 -0.053 0.000 0.975 173 N HN 0.382 nan 8.380 nan 0.000 0.433 174 Q N -1.835 117.876 119.800 -0.150 0.000 2.534 174 Q HA 0.442 4.782 4.340 0.000 0.000 0.290 174 Q C 0.128 175.922 176.000 -0.343 0.000 0.991 174 Q CA -0.726 54.971 55.803 -0.177 0.000 0.783 174 Q CB 1.350 30.006 28.738 -0.137 0.000 1.470 174 Q HN 0.174 nan 8.270 nan 0.000 0.406 175 G N 0.732 109.338 108.800 -0.323 0.000 2.519 175 G HA2 -0.032 3.928 3.960 0.000 0.000 0.161 175 G HA3 -0.032 3.928 3.960 0.000 0.000 0.161 175 G C -0.130 174.351 174.900 -0.697 0.000 1.671 175 G CA -0.038 44.737 45.100 -0.542 0.000 1.028 175 G HN 0.615 nan 8.290 nan 0.000 0.486 176 E N -0.226 119.800 120.200 -0.289 0.000 2.418 176 E HA 0.337 4.687 4.350 0.000 0.000 0.261 176 E C 0.109 176.628 176.600 -0.134 0.000 1.070 176 E CA 0.220 56.555 56.400 -0.109 0.000 0.931 176 E CB 1.465 31.172 29.700 0.012 0.000 0.954 176 E HN 0.429 nan 8.360 nan 0.000 0.439 177 V N -1.935 117.923 119.914 -0.092 0.000 3.178 177 V HA 0.499 4.619 4.120 0.000 0.000 0.302 177 V C -0.631 175.419 176.094 -0.074 0.000 1.262 177 V CA -1.101 61.148 62.300 -0.086 0.000 1.030 177 V CB 2.004 33.769 31.823 -0.098 0.000 1.074 177 V HN 0.273 nan 8.190 nan 0.000 0.438 178 V N 2.328 122.182 119.914 -0.100 0.000 2.350 178 V HA 0.484 4.604 4.120 0.000 0.000 0.285 178 V C 0.146 176.047 176.094 -0.321 0.000 1.014 178 V CA -0.575 61.621 62.300 -0.173 0.000 0.831 178 V CB 1.189 32.914 31.823 -0.164 0.000 1.000 178 V HN 0.936 nan 8.190 nan 0.000 0.433 179 K N 4.026 124.254 120.400 -0.287 0.000 2.118 179 K HA 0.569 4.889 4.320 0.000 0.000 0.267 179 K C -0.734 175.526 176.600 -0.567 0.000 0.991 179 K CA -0.749 55.322 56.287 -0.360 0.000 0.916 179 K CB 1.031 33.428 32.500 -0.172 0.000 1.041 179 K HN 0.653 nan 8.250 nan 0.000 0.455 180 H N 1.422 120.300 119.070 -0.321 0.000 2.524 180 H HA 0.316 4.872 4.556 0.000 0.000 0.353 180 H C -1.078 173.954 175.328 -0.493 0.000 1.136 180 H CA -0.483 55.430 56.048 -0.225 0.000 1.193 180 H CB 1.237 30.927 29.762 -0.121 0.000 1.558 180 H HN 0.498 nan 8.280 nan 0.000 0.515 181 Y N 0.745 121.117 120.300 0.119 0.000 2.386 181 Y HA 0.149 4.699 4.550 0.000 0.000 0.334 181 Y C 0.198 176.135 175.900 0.062 0.000 1.002 181 Y CA -0.944 57.187 58.100 0.051 0.000 1.068 181 Y CB 1.924 40.370 38.460 -0.023 0.000 1.203 181 Y HN 0.402 nan 8.280 nan 0.000 0.443 182 K N 3.458 123.961 120.400 0.173 0.000 2.322 182 K HA 0.448 4.768 4.320 0.000 0.000 0.283 182 K C -1.084 175.579 176.600 0.105 0.000 1.042 182 K CA 0.152 56.508 56.287 0.117 0.000 0.958 182 K CB 0.290 32.828 32.500 0.064 0.000 0.984 182 K HN 0.664 nan 8.250 nan 0.000 0.473 183 I N 6.460 127.108 120.570 0.130 0.000 2.307 183 I HA 0.241 4.411 4.170 0.000 0.000 0.287 183 I C 0.457 176.637 176.117 0.105 0.000 1.054 183 I CA -0.634 60.745 61.300 0.132 0.000 1.218 183 I CB 0.754 38.892 38.000 0.230 0.000 1.398 183 I HN 0.514 nan 8.210 nan 0.000 0.475 184 R N 4.119 124.518 120.500 -0.168 0.000 2.774 184 R HA 0.258 4.598 4.340 0.000 0.000 0.269 184 R C -0.471 175.779 176.300 -0.083 0.000 1.068 184 R CA -0.392 55.559 56.100 -0.247 0.000 1.180 184 R CB 0.384 30.277 30.300 -0.678 0.000 1.077 184 R HN 0.485 nan 8.270 nan 0.000 0.513 185 N N -0.400 118.311 118.700 0.018 0.000 2.471 185 N HA 0.451 5.191 4.740 0.000 0.000 0.288 185 N C -1.358 174.206 175.510 0.091 0.000 1.220 185 N CA -0.644 52.403 53.050 -0.004 0.000 0.893 185 N CB 0.791 39.257 38.487 -0.034 0.000 1.256 185 N HN 0.164 nan 8.380 nan 0.000 0.534 186 L N 0.782 121.986 121.223 -0.030 0.000 2.354 186 L HA 0.362 4.702 4.340 0.000 0.000 0.269 186 L C 0.750 177.597 176.870 -0.038 0.000 1.005 186 L CA -0.288 54.557 54.840 0.009 0.000 0.819 186 L CB 1.711 43.760 42.059 -0.015 0.000 1.311 186 L HN 0.575 nan 8.230 nan 0.000 0.423 187 D N 1.035 121.426 120.400 -0.015 0.000 2.133 187 D HA -0.238 4.402 4.640 0.000 0.000 0.192 187 D C 1.104 177.386 176.300 -0.030 0.000 1.001 187 D CA 2.111 56.100 54.000 -0.018 0.000 0.844 187 D CB 0.043 40.836 40.800 -0.012 0.000 0.944 187 D HN 0.735 nan 8.370 nan 0.000 0.447 188 N N -0.001 118.676 118.700 -0.038 0.000 2.453 188 N HA -0.027 4.713 4.740 0.000 0.000 0.183 188 N C 1.368 176.845 175.510 -0.054 0.000 1.041 188 N CA 1.463 54.490 53.050 -0.039 0.000 0.900 188 N CB -0.115 38.349 38.487 -0.038 0.000 0.961 188 N HN 0.271 nan 8.380 nan 0.000 0.443 189 G N -2.443 106.298 108.800 -0.098 0.000 2.148 189 G HA2 -0.027 3.933 3.960 0.000 0.000 0.157 189 G HA3 -0.027 3.933 3.960 0.000 0.000 0.157 189 G C 0.192 174.918 174.900 -0.290 0.000 1.012 189 G CA -0.263 44.744 45.100 -0.154 0.000 0.677 189 G HN 0.731 nan 8.290 nan 0.000 0.506 190 G N -0.878 107.766 108.800 -0.259 0.000 2.537 190 G HA2 0.781 4.741 3.960 0.000 0.000 0.297 190 G HA3 0.781 4.741 3.960 0.000 0.000 0.297 190 G C -0.667 173.955 174.900 -0.463 0.000 1.310 190 G CA -0.995 43.979 45.100 -0.211 0.000 1.027 190 G HN 0.360 nan 8.290 nan 0.000 0.505 191 F N -1.445 118.654 119.950 0.249 0.000 2.613 191 F HA 0.641 5.168 4.527 0.000 0.000 0.314 191 F C -0.535 175.534 175.800 0.449 0.000 1.075 191 F CA -0.615 57.560 58.000 0.293 0.000 0.945 191 F CB 2.482 41.620 39.000 0.230 0.000 1.310 191 F HN 0.685 nan 8.300 nan 0.000 0.467 192 Y N -0.944 119.619 120.300 0.437 0.000 2.641 192 Y HA 0.677 5.227 4.550 0.000 0.000 0.333 192 Y C -1.251 174.835 175.900 0.311 0.000 1.174 192 Y CA -1.208 57.110 58.100 0.365 0.000 1.057 192 Y CB 0.902 39.461 38.460 0.166 0.000 1.322 192 Y HN 0.463 nan 8.280 nan 0.000 0.457 193 I N 0.536 121.317 120.570 0.351 0.000 3.971 193 I HA 0.180 4.350 4.170 0.000 0.000 0.303 193 I C 0.394 176.668 176.117 0.262 0.000 1.233 193 I CA 0.240 61.631 61.300 0.150 0.000 1.346 193 I CB 1.098 39.117 38.000 0.032 0.000 1.273 193 I HN 0.564 nan 8.210 nan 0.000 0.448 194 S N 2.016 117.960 115.700 0.407 0.000 2.473 194 S HA 0.390 4.860 4.470 0.000 0.000 0.307 194 S C -1.992 172.822 174.600 0.356 0.000 1.094 194 S CA -1.649 56.753 58.200 0.337 0.000 1.070 194 S CB 1.450 64.806 63.200 0.259 0.000 1.019 194 S HN -0.076 nan 8.310 nan 0.000 0.480 195 P HA -0.066 nan 4.420 nan 0.000 0.236 195 P C 1.089 178.341 177.300 -0.080 0.000 1.172 195 P CA 0.257 63.310 63.100 -0.078 0.000 0.759 195 P CB 0.049 31.706 31.700 -0.072 0.000 0.843 196 R N 0.459 120.970 120.500 0.018 0.000 2.075 196 R HA -0.042 4.298 4.340 0.000 0.000 0.232 196 R C 0.238 176.487 176.300 -0.085 0.000 1.126 196 R CA 1.120 57.213 56.100 -0.012 0.000 0.963 196 R CB -0.177 30.153 30.300 0.049 0.000 0.858 196 R HN 0.155 nan 8.270 nan 0.000 0.435 197 I N 0.492 121.004 120.570 -0.098 0.000 2.569 197 I HA 0.229 4.399 4.170 0.000 0.000 0.290 197 I C -0.257 175.582 176.117 -0.463 0.000 1.088 197 I CA -0.832 60.270 61.300 -0.330 0.000 1.047 197 I CB 2.262 39.988 38.000 -0.457 0.000 1.237 197 I HN -0.015 nan 8.210 nan 0.000 0.421 198 T N 0.660 114.819 114.554 -0.657 0.000 2.938 198 T HA 0.857 5.207 4.350 0.000 0.000 0.285 198 T C -0.727 173.333 174.700 -1.067 0.000 1.028 198 T CA -0.686 61.090 62.100 -0.540 0.000 1.005 198 T CB 1.465 70.172 68.868 -0.269 0.000 1.157 198 T HN 0.231 nan 8.240 nan 0.000 0.550 199 F N -0.004 120.011 119.950 0.107 0.000 2.631 199 F HA 0.494 5.021 4.527 0.000 0.000 0.308 199 F C -1.906 173.973 175.800 0.132 0.000 1.097 199 F CA -2.303 55.756 58.000 0.100 0.000 0.952 199 F CB 2.105 41.185 39.000 0.133 0.000 1.307 199 F HN 0.339 nan 8.300 nan 0.000 0.450 200 P HA 0.176 nan 4.420 nan 0.000 0.231 200 P C 0.225 177.700 177.300 0.292 0.000 1.168 200 P CA 0.775 63.979 63.100 0.174 0.000 0.779 200 P CB 0.994 32.743 31.700 0.081 0.000 0.844 201 G N -1.083 107.955 108.800 0.396 0.000 2.608 201 G HA2 0.332 4.292 3.960 0.000 0.000 0.291 201 G HA3 0.332 4.292 3.960 0.000 0.000 0.291 201 G C 0.143 175.122 174.900 0.132 0.000 1.425 201 G CA -0.626 44.705 45.100 0.386 0.000 0.787 201 G HN -0.058 nan 8.290 nan 0.000 0.484 202 L N 0.227 121.299 121.223 -0.253 0.000 2.275 202 L HA -0.050 4.290 4.340 0.000 0.000 0.215 202 L C 2.485 179.143 176.870 -0.353 0.000 1.119 202 L CA 0.721 55.271 54.840 -0.484 0.000 0.790 202 L CB -0.351 41.298 42.059 -0.684 0.000 0.919 202 L HN 0.575 nan 8.230 nan 0.000 0.443 203 H N 0.251 119.306 119.070 -0.025 0.000 2.299 203 H HA -0.141 4.415 4.556 0.000 0.000 0.302 203 H C 2.168 177.447 175.328 -0.080 0.000 1.078 203 H CA 1.591 57.672 56.048 0.054 0.000 1.323 203 H CB 0.026 29.871 29.762 0.138 0.000 1.381 203 H HN 0.303 nan 8.280 nan 0.000 0.498 204 E N 0.986 121.249 120.200 0.104 0.000 2.085 204 E HA -0.121 4.229 4.350 0.000 0.000 0.194 204 E C 2.439 178.798 176.600 -0.402 0.000 0.994 204 E CA 0.462 56.884 56.400 0.037 0.000 0.801 204 E CB -0.448 29.405 29.700 0.256 0.000 0.743 204 E HN 0.293 nan 8.360 nan 0.000 0.453 205 L N 0.072 120.883 121.223 -0.687 0.000 1.989 205 L HA -0.196 4.144 4.340 0.000 0.000 0.211 205 L C 2.008 178.473 176.870 -0.675 0.000 1.071 205 L CA 1.208 55.328 54.840 -1.200 0.000 0.749 205 L CB -0.104 41.560 42.059 -0.657 0.000 0.890 205 L HN 0.056 nan 8.230 nan 0.000 0.431 206 V N -0.117 119.443 119.914 -0.591 0.000 2.515 206 V HA -0.231 3.889 4.120 0.000 0.000 0.250 206 V C 2.655 178.499 176.094 -0.417 0.000 1.058 206 V CA 1.884 63.806 62.300 -0.628 0.000 1.064 206 V CB -0.835 30.296 31.823 -1.153 0.000 0.675 206 V HN 0.492 nan 8.190 nan 0.000 0.461 207 R N -0.325 120.007 120.500 -0.280 0.000 2.075 207 R HA -0.215 4.125 4.340 0.000 0.000 0.232 207 R C 2.406 178.607 176.300 -0.165 0.000 1.126 207 R CA 2.072 58.090 56.100 -0.137 0.000 0.963 207 R CB -0.314 29.977 30.300 -0.016 0.000 0.858 207 R HN 0.700 nan 8.270 nan 0.000 0.435 208 H N -0.723 118.146 119.070 -0.334 0.000 2.307 208 H HA -0.117 4.440 4.556 0.000 0.000 0.303 208 H C 1.135 176.219 175.328 -0.407 0.000 1.073 208 H CA 1.972 57.810 56.048 -0.350 0.000 1.338 208 H CB -0.288 29.224 29.762 -0.417 0.000 1.389 208 H HN 0.202 nan 8.280 nan 0.000 0.503 209 Y N 0.521 120.584 120.300 -0.395 0.000 2.632 209 Y HA -0.042 4.508 4.550 0.000 0.000 0.301 209 Y C 2.350 177.994 175.900 -0.427 0.000 1.172 209 Y CA 1.246 59.088 58.100 -0.431 0.000 1.328 209 Y CB -0.358 37.871 38.460 -0.385 0.000 1.016 209 Y HN 0.475 nan 8.280 nan 0.000 0.529 210 T N -4.801 109.580 114.554 -0.288 0.000 3.065 210 T HA 0.030 4.380 4.350 0.000 0.000 0.252 210 T C 1.113 175.707 174.700 -0.175 0.000 1.099 210 T CA 0.507 62.463 62.100 -0.240 0.000 1.063 210 T CB -0.247 68.499 68.868 -0.203 0.000 0.948 210 T HN 0.365 nan 8.240 nan 0.000 0.506 211 N N 1.205 119.772 118.700 -0.222 0.000 2.203 211 N HA 0.552 5.292 4.740 0.000 0.000 0.207 211 N C -0.187 175.197 175.510 -0.210 0.000 1.130 211 N CA -0.151 52.791 53.050 -0.180 0.000 0.861 211 N CB 0.755 39.148 38.487 -0.156 0.000 1.005 211 N HN 0.466 nan 8.380 nan 0.000 0.507 212 A N 0.104 122.767 122.820 -0.260 0.000 2.580 212 A HA 0.234 4.554 4.320 0.000 0.000 0.301 212 A C -0.785 176.730 177.584 -0.114 0.000 1.054 212 A CA -0.586 51.326 52.037 -0.208 0.000 0.751 212 A CB 0.880 19.712 19.000 -0.279 0.000 1.275 212 A HN -0.058 nan 8.150 nan 0.000 0.403 213 S N 1.106 116.790 115.700 -0.027 0.000 3.149 213 S HA 0.202 4.672 4.470 0.000 0.000 0.228 213 S C -0.025 174.633 174.600 0.096 0.000 1.393 213 S CA -0.110 58.111 58.200 0.034 0.000 1.224 213 S CB -0.806 62.395 63.200 0.001 0.000 1.112 213 S HN 0.594 nan 8.310 nan 0.000 0.502 214 D N 1.487 121.995 120.400 0.181 0.000 2.598 214 D HA 0.349 4.989 4.640 0.000 0.000 0.231 214 D C 1.340 177.807 176.300 0.277 0.000 1.127 214 D CA 1.379 55.520 54.000 0.235 0.000 1.126 214 D CB -0.672 40.322 40.800 0.322 0.000 1.124 214 D HN 0.669 nan 8.370 nan 0.000 0.485 215 G N 1.739 110.625 108.800 0.143 0.000 2.349 215 G HA2 -0.241 3.719 3.960 0.000 0.000 0.213 215 G HA3 -0.241 3.719 3.960 0.000 0.000 0.213 215 G C 0.503 175.410 174.900 0.011 0.000 1.044 215 G CA -0.098 45.059 45.100 0.095 0.000 0.633 215 G HN 0.441 nan 8.290 nan 0.000 0.506 216 L N 0.901 122.073 121.223 -0.085 0.000 2.474 216 L HA 0.276 4.616 4.340 0.000 0.000 0.259 216 L C 2.457 179.291 176.870 -0.060 0.000 1.232 216 L CA 0.136 54.833 54.840 -0.238 0.000 0.821 216 L CB 0.680 42.457 42.059 -0.470 0.000 1.108 216 L HN 0.474 nan 8.230 nan 0.000 0.495 217 C N -0.118 119.186 119.300 0.006 0.000 2.450 217 C HA 0.031 4.491 4.460 0.000 0.000 0.279 217 C C 1.004 176.019 174.990 0.042 0.000 1.335 217 C CA 0.540 59.602 59.018 0.072 0.000 1.749 217 C CB -0.598 27.230 27.740 0.147 0.000 1.963 217 C HN 0.805 nan 8.230 nan 0.000 0.501 218 T N 0.505 115.062 114.554 0.005 0.000 3.097 218 T HA 0.269 4.619 4.350 0.000 0.000 0.332 218 T C -0.906 173.768 174.700 -0.043 0.000 1.269 218 T CA -0.467 61.638 62.100 0.008 0.000 1.076 218 T CB 1.403 70.306 68.868 0.059 0.000 1.209 218 T HN 0.492 nan 8.240 nan 0.000 0.474 219 R N 2.350 122.827 120.500 -0.038 0.000 2.697 219 R HA 0.109 4.449 4.340 0.000 0.000 0.265 219 R C -0.377 175.857 176.300 -0.109 0.000 1.009 219 R CA -0.001 56.055 56.100 -0.075 0.000 1.099 219 R CB 0.174 30.440 30.300 -0.056 0.000 0.965 219 R HN 0.599 nan 8.270 nan 0.000 0.428 220 L N 4.716 125.801 121.223 -0.230 0.000 2.404 220 L HA 0.017 4.357 4.340 0.000 0.000 0.277 220 L C 1.480 178.242 176.870 -0.179 0.000 1.184 220 L CA -0.174 54.420 54.840 -0.410 0.000 1.013 220 L CB 0.743 42.177 42.059 -1.042 0.000 1.318 220 L HN 0.817 nan 8.230 nan 0.000 0.435 221 S N 2.672 118.394 115.700 0.037 0.000 2.354 221 S HA -0.066 4.404 4.470 0.000 0.000 0.219 221 S C 0.693 175.435 174.600 0.236 0.000 1.035 221 S CA 1.241 59.511 58.200 0.116 0.000 1.037 221 S CB 0.081 63.355 63.200 0.124 0.000 0.956 221 S HN 0.679 nan 8.310 nan 0.000 0.428 222 R N 0.032 120.763 120.500 0.385 0.000 2.643 222 R HA 0.452 4.792 4.340 0.000 0.000 0.269 222 R C -3.624 172.797 176.300 0.201 0.000 1.037 222 R CA -2.189 54.124 56.100 0.354 0.000 0.894 222 R CB 0.654 31.061 30.300 0.179 0.000 1.238 222 R HN -0.043 nan 8.270 nan 0.000 0.459 223 P HA -0.047 nan 4.420 nan 0.000 0.266 223 P C 0.119 177.348 177.300 -0.117 0.000 1.195 223 P CA -0.412 62.465 63.100 -0.373 0.000 0.768 223 P CB 0.431 32.089 31.700 -0.070 0.000 0.838 224 C N 4.084 123.327 119.300 -0.094 0.000 2.597 224 C HA -0.013 4.447 4.460 0.000 0.000 0.412 224 C C 0.090 175.078 174.990 -0.003 0.000 1.348 224 C CA 0.313 59.307 59.018 -0.040 0.000 1.769 224 C CB -1.235 26.434 27.740 -0.117 0.000 2.641 224 C HN 0.418 nan 8.230 nan 0.000 0.612 225 Q N 4.273 124.055 119.800 -0.031 0.000 2.348 225 Q HA 0.297 4.637 4.340 0.000 0.000 0.265 225 Q C 0.559 176.528 176.000 -0.053 0.000 0.998 225 Q CA -0.030 55.764 55.803 -0.014 0.000 0.831 225 Q CB 1.581 30.320 28.738 0.002 0.000 1.251 225 Q HN 0.963 nan 8.270 nan 0.000 0.456 226 T N 0.000 114.524 114.554 -0.051 0.000 3.816 226 T HA 0.000 4.350 4.350 0.000 0.000 0.228 226 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 226 T CB 0.000 68.846 68.868 -0.038 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658