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 3gpj_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 T N 3.787 118.341 114.554 -0.001 0.000 2.890 2 T HA 0.725 5.075 4.350 0.000 0.000 0.295 2 T C -0.306 174.403 174.700 0.016 0.000 0.993 2 T CA -0.654 61.449 62.100 0.004 0.000 0.979 2 T CB 0.257 69.120 68.868 -0.008 0.000 0.967 2 T HN 0.669 nan 8.240 nan 0.000 0.441 3 I N 1.096 121.684 120.570 0.030 0.000 2.647 3 I HA 0.955 5.125 4.170 0.000 0.000 0.295 3 I C -0.667 175.481 176.117 0.052 0.000 1.078 3 I CA -1.442 59.884 61.300 0.043 0.000 1.048 3 I CB 2.158 40.190 38.000 0.053 0.000 1.239 3 I HN 0.433 nan 8.210 nan 0.000 0.421 4 V N 1.097 121.049 119.914 0.062 0.000 3.114 4 V HA 1.035 5.155 4.120 0.000 0.000 0.308 4 V C -0.326 175.820 176.094 0.086 0.000 1.168 4 V CA -0.341 62.005 62.300 0.077 0.000 1.015 4 V CB 1.432 33.310 31.823 0.091 0.000 1.050 4 V HN 1.149 nan 8.190 nan 0.000 0.433 5 G N 0.331 109.188 108.800 0.096 0.000 2.591 5 G HA2 0.703 4.663 3.960 0.000 0.000 0.306 5 G HA3 0.703 4.663 3.960 0.000 0.000 0.306 5 G C -1.604 173.382 174.900 0.143 0.000 1.334 5 G CA -0.845 44.315 45.100 0.101 0.000 0.981 5 G HN 1.302 nan 8.290 nan 0.000 0.491 6 V N 2.455 122.477 119.914 0.181 0.000 2.610 6 V HA 0.343 4.463 4.120 0.000 0.000 0.298 6 V C -0.408 175.887 176.094 0.334 0.000 1.067 6 V CA -1.146 61.318 62.300 0.274 0.000 0.894 6 V CB 1.810 33.811 31.823 0.296 0.000 1.015 6 V HN 0.722 nan 8.190 nan 0.000 0.432 7 K N 4.526 125.143 120.400 0.362 0.000 2.218 7 K HA 0.665 4.985 4.320 0.000 0.000 0.276 7 K C -0.658 176.202 176.600 0.432 0.000 1.022 7 K CA -0.119 56.359 56.287 0.319 0.000 0.946 7 K CB 1.541 34.200 32.500 0.265 0.000 1.000 7 K HN 0.625 nan 8.250 nan 0.000 0.468 8 F N -1.095 118.942 119.950 0.145 0.000 2.654 8 F HA 0.289 4.816 4.527 0.000 0.000 0.334 8 F C 0.329 176.162 175.800 0.053 0.000 1.078 8 F CA -1.642 56.410 58.000 0.087 0.000 0.986 8 F CB 0.115 39.139 39.000 0.040 0.000 1.362 8 F HN 0.448 nan 8.300 nan 0.000 0.498 9 N N -0.406 118.370 118.700 0.127 0.000 2.607 9 N HA -0.030 4.710 4.740 0.000 0.000 0.306 9 N C -2.556 172.873 175.510 -0.135 0.000 1.163 9 N CA -0.734 52.318 53.050 0.004 0.000 1.161 9 N CB -1.409 37.118 38.487 0.068 0.000 1.399 9 N HN 0.408 nan 8.380 nan 0.000 0.525 10 P HA 0.047 nan 4.420 nan 0.000 0.233 10 P C 0.569 177.922 177.300 0.088 0.000 1.576 10 P CA 0.321 63.468 63.100 0.079 0.000 0.962 10 P CB -0.205 31.537 31.700 0.070 0.000 1.859 11 G N -0.778 107.269 108.800 -1.254 0.000 3.212 11 G HA2 0.651 4.611 3.960 0.000 0.000 0.188 11 G HA3 0.651 4.611 3.960 0.000 0.000 0.188 11 G C -1.230 173.132 174.900 -0.897 0.000 1.254 11 G CA -0.481 43.982 45.100 -1.061 0.000 0.957 11 G HN 0.214 nan 8.290 nan 0.000 0.596 12 V N -1.422 118.388 119.914 -0.173 0.000 3.077 12 V HA 0.673 4.793 4.120 0.000 0.000 0.299 12 V C -1.468 174.836 176.094 0.349 0.000 1.276 12 V CA -0.588 61.808 62.300 0.160 0.000 0.993 12 V CB 1.840 33.681 31.823 0.029 0.000 1.076 12 V HN 1.128 nan 8.190 nan 0.000 0.434 13 V N 7.185 127.275 119.914 0.292 0.000 2.876 13 V HA 0.825 4.945 4.120 0.000 0.000 0.312 13 V C -0.933 175.219 176.094 0.097 0.000 1.085 13 V CA -0.331 62.053 62.300 0.141 0.000 0.945 13 V CB 1.949 33.800 31.823 0.047 0.000 1.017 13 V HN 1.094 nan 8.190 nan 0.000 0.428 14 I N 3.687 124.287 120.570 0.050 0.000 2.686 14 I HA 1.028 5.198 4.170 0.000 0.000 0.295 14 I C -0.511 175.626 176.117 0.034 0.000 1.114 14 I CA -0.652 60.685 61.300 0.063 0.000 1.038 14 I CB 1.913 39.968 38.000 0.093 0.000 1.238 14 I HN 0.878 nan 8.210 nan 0.000 0.420 15 A N 3.858 126.705 122.820 0.044 0.000 2.532 15 A HA 1.064 5.384 4.320 0.000 0.000 0.290 15 A C -0.914 176.693 177.584 0.039 0.000 1.143 15 A CA -0.277 51.778 52.037 0.031 0.000 0.728 15 A CB 1.813 20.830 19.000 0.028 0.000 1.317 15 A HN 1.731 nan 8.150 nan 0.000 0.414 16 A N 0.214 123.051 122.820 0.027 0.000 2.586 16 A HA 0.639 4.959 4.320 0.000 0.000 0.291 16 A C -1.173 176.409 177.584 -0.004 0.000 1.062 16 A CA -0.076 51.972 52.037 0.018 0.000 0.666 16 A CB 0.652 19.668 19.000 0.028 0.000 1.281 16 A HN 1.147 nan 8.150 nan 0.000 0.421 17 D N -0.551 119.838 120.400 -0.019 0.000 2.447 17 D HA 0.407 5.047 4.640 0.000 0.000 0.265 17 D C 0.628 176.913 176.300 -0.026 0.000 1.250 17 D CA 0.594 54.565 54.000 -0.048 0.000 1.046 17 D CB 0.847 41.606 40.800 -0.069 0.000 1.095 17 D HN 0.783 nan 8.370 nan 0.000 0.555 18 T N -3.936 110.597 114.554 -0.035 0.000 3.231 18 T HA 0.171 4.521 4.350 0.000 0.000 0.292 18 T C 0.596 175.291 174.700 -0.008 0.000 1.001 18 T CA -0.706 61.386 62.100 -0.012 0.000 0.920 18 T CB 0.022 68.882 68.868 -0.013 0.000 1.140 18 T HN 0.451 nan 8.240 nan 0.000 0.525 19 R N 1.510 122.001 120.500 -0.015 0.000 2.254 19 R HA 0.594 4.934 4.340 0.000 0.000 0.318 19 R C -0.710 175.595 176.300 0.008 0.000 1.031 19 R CA -0.232 55.864 56.100 -0.006 0.000 0.905 19 R CB 0.943 31.233 30.300 -0.017 0.000 1.050 19 R HN 0.219 nan 8.270 nan 0.000 0.456 20 S N 2.602 118.311 115.700 0.015 0.000 2.503 20 S HA 0.586 5.056 4.470 0.000 0.000 0.301 20 S C -0.933 173.679 174.600 0.020 0.000 1.087 20 S CA -0.391 57.823 58.200 0.023 0.000 1.042 20 S CB 1.528 64.745 63.200 0.028 0.000 1.043 20 S HN 0.742 nan 8.310 nan 0.000 0.489 21 T N 1.316 115.882 114.554 0.021 0.000 2.900 21 T HA 0.618 4.968 4.350 0.000 0.000 0.303 21 T C -1.641 173.071 174.700 0.020 0.000 1.142 21 T CA -0.983 61.129 62.100 0.019 0.000 1.007 21 T CB 1.553 70.431 68.868 0.017 0.000 1.156 21 T HN 0.702 nan 8.240 nan 0.000 0.490 22 Q N 1.641 121.451 119.800 0.017 0.000 2.490 22 Q HA 0.587 4.927 4.340 0.000 0.000 0.255 22 Q C 0.601 176.610 176.000 0.015 0.000 0.997 22 Q CA -0.876 54.938 55.803 0.017 0.000 0.709 22 Q CB 1.055 29.802 28.738 0.015 0.000 1.255 22 Q HN 1.536 nan 8.270 nan 0.000 0.486 23 G N 3.804 112.614 108.800 0.016 0.000 2.527 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.262 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.262 23 G C -1.804 173.104 174.900 0.015 0.000 1.153 23 G CA 0.033 45.142 45.100 0.015 0.000 0.954 23 G HN 0.585 nan 8.290 nan 0.000 0.552 24 P HA 0.372 nan 4.420 nan 0.000 0.267 24 P C 0.242 177.551 177.300 0.015 0.000 1.289 24 P CA 0.113 63.222 63.100 0.015 0.000 0.866 24 P CB 0.430 32.139 31.700 0.014 0.000 1.309 25 I N 1.137 121.715 120.570 0.014 0.000 2.365 25 I HA 0.133 4.303 4.170 0.000 0.000 0.291 25 I C 0.515 176.641 176.117 0.015 0.000 1.004 25 I CA -1.197 60.111 61.300 0.014 0.000 1.311 25 I CB 1.717 39.725 38.000 0.012 0.000 1.401 25 I HN -0.312 nan 8.210 nan 0.000 0.491 26 V N 6.806 126.729 119.914 0.015 0.000 2.405 26 V HA 0.192 4.312 4.120 0.000 0.000 0.264 26 V C 1.265 177.368 176.094 0.015 0.000 1.048 26 V CA -0.030 62.279 62.300 0.015 0.000 0.966 26 V CB 0.598 32.429 31.823 0.015 0.000 1.015 26 V HN 1.000 nan 8.190 nan 0.000 0.477 27 A N 3.929 126.759 122.820 0.016 0.000 1.855 27 A HA 0.027 4.347 4.320 0.000 0.000 0.213 27 A C 1.001 178.596 177.584 0.018 0.000 1.195 27 A CA 0.934 52.982 52.037 0.017 0.000 0.610 27 A CB -0.010 19.001 19.000 0.018 0.000 0.837 27 A HN 0.704 nan 8.150 nan 0.000 0.444 28 D N -1.284 119.128 120.400 0.019 0.000 2.549 28 D HA 0.379 5.019 4.640 0.000 0.000 0.251 28 D C 0.244 176.554 176.300 0.016 0.000 1.153 28 D CA -0.374 53.639 54.000 0.020 0.000 0.861 28 D CB 1.319 42.134 40.800 0.026 0.000 1.207 28 D HN 0.116 nan 8.370 nan 0.000 0.543 29 K N 1.879 122.287 120.400 0.015 0.000 2.432 29 K HA 0.035 4.355 4.320 0.000 0.000 0.196 29 K C 0.554 177.157 176.600 0.005 0.000 1.038 29 K CA 0.356 56.648 56.287 0.009 0.000 0.986 29 K CB 0.232 32.738 32.500 0.011 0.000 0.782 29 K HN 0.326 nan 8.250 nan 0.000 0.485 30 N N 0.842 119.549 118.700 0.012 0.000 2.700 30 N HA 0.051 4.791 4.740 0.000 0.000 0.242 30 N C -0.897 174.629 175.510 0.027 0.000 1.541 30 N CA -0.452 52.606 53.050 0.013 0.000 0.764 30 N CB 0.380 38.874 38.487 0.012 0.000 1.319 30 N HN 0.116 nan 8.380 nan 0.000 0.518 31 C N -0.051 119.267 119.300 0.030 0.000 2.347 31 C HA 0.925 5.385 4.460 0.000 0.000 0.366 31 C C 0.970 175.991 174.990 0.051 0.000 1.241 31 C CA -0.624 58.421 59.018 0.045 0.000 2.360 31 C CB 0.428 28.197 27.740 0.048 0.000 2.290 31 C HN 0.489 nan 8.230 nan 0.000 0.587 32 A N 0.944 123.804 122.820 0.067 0.000 2.276 32 A HA 0.582 4.902 4.320 0.000 0.000 0.316 32 A C 0.544 178.124 177.584 -0.008 0.000 1.229 32 A CA -0.620 51.459 52.037 0.070 0.000 0.851 32 A CB 0.322 19.404 19.000 0.137 0.000 1.165 32 A HN 0.949 nan 8.150 nan 0.000 0.513 33 K N 1.640 122.014 120.400 -0.044 0.000 2.372 33 K HA 0.192 4.512 4.320 0.000 0.000 0.200 33 K C -0.794 175.581 176.600 -0.375 0.000 1.022 33 K CA -0.061 56.143 56.287 -0.138 0.000 1.125 33 K CB 0.151 32.647 32.500 -0.006 0.000 0.855 33 K HN 0.441 nan 8.250 nan 0.000 0.524 34 L N 2.477 123.546 121.223 -0.256 0.000 2.265 34 L HA 0.202 4.542 4.340 0.000 0.000 0.289 34 L C -0.301 176.424 176.870 -0.242 0.000 1.033 34 L CA -0.307 54.472 54.840 -0.102 0.000 0.814 34 L CB 0.467 42.688 42.059 0.270 0.000 1.203 34 L HN 0.110 nan 8.230 nan 0.000 0.423 35 H N 3.247 122.382 119.070 0.108 0.000 2.457 35 H HA 0.399 4.955 4.556 0.000 0.000 0.335 35 H C -0.286 174.820 175.328 -0.369 0.000 1.115 35 H CA -0.671 55.311 56.048 -0.109 0.000 1.219 35 H CB 1.840 31.549 29.762 -0.088 0.000 1.471 35 H HN 0.432 nan 8.280 nan 0.000 0.491 36 R N 3.103 123.192 120.500 -0.684 0.000 2.221 36 R HA 0.238 4.578 4.340 0.000 0.000 0.327 36 R C 0.357 176.308 176.300 -0.581 0.000 1.033 36 R CA -0.245 55.115 56.100 -1.235 0.000 0.887 36 R CB 0.348 29.665 30.300 -1.639 0.000 1.057 36 R HN 0.644 nan 8.270 nan 0.000 0.455 37 I N 1.709 122.018 120.570 -0.435 0.000 2.731 37 I HA -0.019 4.151 4.170 0.000 0.000 0.260 37 I C 0.331 176.328 176.117 -0.200 0.000 1.138 37 I CA 0.471 61.633 61.300 -0.229 0.000 1.461 37 I CB 0.381 38.308 38.000 -0.123 0.000 1.128 37 I HN 0.661 nan 8.210 nan 0.000 0.438 38 S N -1.554 114.015 115.700 -0.218 0.000 2.588 38 S HA 0.368 4.838 4.470 0.000 0.000 0.269 38 S C -2.399 172.144 174.600 -0.095 0.000 1.157 38 S CA -1.084 57.047 58.200 -0.116 0.000 0.824 38 S CB 1.406 64.589 63.200 -0.028 0.000 1.126 38 S HN -0.290 nan 8.310 nan 0.000 0.464 39 P HA -0.132 nan 4.420 nan 0.000 0.219 39 P C 0.334 177.810 177.300 0.294 0.000 1.153 39 P CA 1.668 64.843 63.100 0.124 0.000 0.865 39 P CB -0.011 31.750 31.700 0.103 0.000 0.788 40 K N -1.666 118.871 120.400 0.227 0.000 2.564 40 K HA 0.303 4.623 4.320 0.000 0.000 0.205 40 K C -0.067 176.720 176.600 0.311 0.000 1.053 40 K CA -0.088 56.374 56.287 0.291 0.000 1.072 40 K CB 0.669 33.278 32.500 0.181 0.000 0.822 40 K HN 0.144 nan 8.250 nan 0.000 0.497 41 I N 1.120 121.864 120.570 0.290 0.000 2.476 41 I HA 0.304 4.474 4.170 0.000 0.000 0.281 41 I C -1.305 174.928 176.117 0.194 0.000 1.040 41 I CA -0.762 60.678 61.300 0.233 0.000 1.094 41 I CB 0.871 38.933 38.000 0.103 0.000 1.219 41 I HN -0.025 nan 8.210 nan 0.000 0.450 42 W N 5.410 126.740 121.300 0.050 0.000 2.627 42 W HA 0.600 5.260 4.660 0.000 0.000 0.339 42 W C -0.290 176.265 176.519 0.061 0.000 1.058 42 W CA -0.715 56.653 57.345 0.039 0.000 1.223 42 W CB 1.537 31.012 29.460 0.026 0.000 1.389 42 W HN 0.310 nan 8.180 nan 0.000 0.541 43 C N 2.766 122.220 119.300 0.257 0.000 2.408 43 C HA 0.897 5.357 4.460 0.000 0.000 0.321 43 C C -0.117 175.008 174.990 0.224 0.000 1.245 43 C CA -0.460 58.685 59.018 0.213 0.000 1.523 43 C CB -0.489 27.348 27.740 0.161 0.000 2.178 43 C HN 0.690 nan 8.230 nan 0.000 0.488 44 A N 3.897 126.826 122.820 0.182 0.000 2.288 44 A HA 0.829 5.149 4.320 0.000 0.000 0.320 44 A C 0.036 177.718 177.584 0.163 0.000 1.217 44 A CA -0.085 52.030 52.037 0.130 0.000 0.840 44 A CB 0.700 19.763 19.000 0.104 0.000 1.179 44 A HN 1.371 nan 8.150 nan 0.000 0.504 45 G N 0.518 109.439 108.800 0.201 0.000 2.542 45 G HA2 0.738 4.698 3.960 0.000 0.000 0.311 45 G HA3 0.738 4.698 3.960 0.000 0.000 0.311 45 G C -0.494 174.510 174.900 0.173 0.000 1.298 45 G CA 0.144 45.370 45.100 0.211 0.000 0.973 45 G HN 1.373 nan 8.290 nan 0.000 0.487 46 A N 0.342 123.257 122.820 0.158 0.000 2.386 46 A HA 1.071 5.391 4.320 0.000 0.000 0.308 46 A C 0.620 178.338 177.584 0.223 0.000 1.128 46 A CA 0.270 52.392 52.037 0.142 0.000 0.789 46 A CB 1.468 20.519 19.000 0.085 0.000 1.325 46 A HN 2.616 nan 8.150 nan 0.000 0.437 47 G N -0.824 108.085 108.800 0.182 0.000 2.416 47 G HA2 0.115 4.075 3.960 0.000 0.000 0.203 47 G HA3 0.115 4.075 3.960 0.000 0.000 0.203 47 G C -0.107 174.876 174.900 0.139 0.000 1.227 47 G CA -0.203 45.045 45.100 0.248 0.000 1.041 47 G HN 1.382 nan 8.290 nan 0.000 0.546 48 T N 2.216 116.840 114.554 0.115 0.000 2.751 48 T HA 0.432 4.782 4.350 0.000 0.000 0.279 48 T C 1.871 176.595 174.700 0.040 0.000 0.941 48 T CA 1.262 63.398 62.100 0.059 0.000 1.192 48 T CB 0.642 69.528 68.868 0.030 0.000 0.883 48 T HN 1.716 nan 8.240 nan 0.000 0.534 49 A N 4.807 127.654 122.820 0.045 0.000 1.882 49 A HA -0.209 4.111 4.320 0.000 0.000 0.220 49 A C 2.636 180.227 177.584 0.011 0.000 1.253 49 A CA 2.343 54.407 52.037 0.045 0.000 0.664 49 A CB -1.354 17.674 19.000 0.047 0.000 0.838 49 A HN 0.945 nan 8.150 nan 0.000 0.460 50 A N -0.618 122.199 122.820 -0.004 0.000 1.903 50 A HA -0.300 4.020 4.320 0.000 0.000 0.219 50 A C 1.803 179.348 177.584 -0.064 0.000 1.191 50 A CA 2.371 54.390 52.037 -0.031 0.000 0.638 50 A CB -0.871 18.112 19.000 -0.029 0.000 0.823 50 A HN 0.562 nan 8.150 nan 0.000 0.451 51 D N -0.588 119.776 120.400 -0.060 0.000 2.084 51 D HA -0.133 4.507 4.640 0.000 0.000 0.194 51 D C 2.407 178.636 176.300 -0.118 0.000 0.990 51 D CA 2.376 56.322 54.000 -0.090 0.000 0.826 51 D CB -0.902 39.851 40.800 -0.078 0.000 0.971 51 D HN 0.644 nan 8.370 nan 0.000 0.453 52 T N -0.923 113.574 114.554 -0.095 0.000 2.759 52 T HA -0.221 4.129 4.350 0.000 0.000 0.269 52 T C 1.849 176.320 174.700 -0.382 0.000 1.042 52 T CA 1.642 63.651 62.100 -0.151 0.000 1.140 52 T CB -0.147 68.719 68.868 -0.002 0.000 0.864 52 T HN 0.012 nan 8.240 nan 0.000 0.455 53 E N 2.112 122.121 120.200 -0.319 0.000 2.008 53 E HA 0.126 4.477 4.350 0.000 0.000 0.191 53 E C 2.487 178.929 176.600 -0.264 0.000 0.986 53 E CA 1.418 57.604 56.400 -0.356 0.000 0.807 53 E CB -1.022 28.591 29.700 -0.146 0.000 0.766 53 E HN 0.532 nan 8.360 nan 0.000 0.450 54 A N 0.502 123.213 122.820 -0.181 0.000 1.873 54 A HA -0.193 4.127 4.320 0.000 0.000 0.218 54 A C 2.594 180.063 177.584 -0.191 0.000 1.193 54 A CA 1.952 53.894 52.037 -0.159 0.000 0.629 54 A CB -1.226 17.698 19.000 -0.128 0.000 0.826 54 A HN 0.268 nan 8.150 nan 0.000 0.447 55 V N -0.711 119.083 119.914 -0.199 0.000 2.343 55 V HA -0.208 3.912 4.120 0.000 0.000 0.247 55 V C 2.667 178.625 176.094 -0.228 0.000 1.051 55 V CA 2.855 65.022 62.300 -0.222 0.000 1.036 55 V CB -0.752 30.981 31.823 -0.150 0.000 0.654 55 V HN 0.645 nan 8.190 nan 0.000 0.451 56 T N -0.544 113.863 114.554 -0.244 0.000 2.720 56 T HA -0.240 4.110 4.350 0.000 0.000 0.268 56 T C 1.808 176.388 174.700 -0.200 0.000 1.037 56 T CA 2.107 64.067 62.100 -0.232 0.000 1.144 56 T CB -0.148 68.501 68.868 -0.364 0.000 0.864 56 T HN 0.631 nan 8.240 nan 0.000 0.444 57 Q N -0.048 119.632 119.800 -0.200 0.000 2.049 57 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 57 Q C 2.345 178.253 176.000 -0.153 0.000 0.971 57 Q CA 0.954 56.661 55.803 -0.161 0.000 0.833 57 Q CB -0.336 28.319 28.738 -0.138 0.000 0.896 57 Q HN 0.323 nan 8.270 nan 0.000 0.434 58 L N 0.973 122.090 121.223 -0.176 0.000 1.971 58 L HA -0.229 4.111 4.340 0.000 0.000 0.215 58 L C 1.999 178.762 176.870 -0.178 0.000 1.072 58 L CA 1.782 56.511 54.840 -0.185 0.000 0.758 58 L CB -0.608 41.292 42.059 -0.264 0.000 0.889 58 L HN 0.139 nan 8.230 nan 0.000 0.433 59 I N 0.330 120.778 120.570 -0.202 0.000 2.361 59 I HA -0.165 4.005 4.170 0.000 0.000 0.251 59 I C 2.513 178.553 176.117 -0.129 0.000 1.133 59 I CA 1.425 62.626 61.300 -0.164 0.000 1.413 59 I CB -1.577 36.330 38.000 -0.156 0.000 1.073 59 I HN 0.381 nan 8.210 nan 0.000 0.424 60 G N -1.022 107.699 108.800 -0.131 0.000 2.433 60 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 60 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 60 G C 1.820 176.664 174.900 -0.092 0.000 1.186 60 G CA 1.089 46.118 45.100 -0.118 0.000 0.779 60 G HN 0.432 nan 8.290 nan 0.000 0.543 61 S N 1.018 116.663 115.700 -0.092 0.000 2.372 61 S HA -0.213 4.257 4.470 0.000 0.000 0.227 61 S C 2.310 176.881 174.600 -0.049 0.000 1.044 61 S CA 2.022 60.182 58.200 -0.067 0.000 1.050 61 S CB -0.423 62.734 63.200 -0.070 0.000 0.901 61 S HN 0.426 nan 8.310 nan 0.000 0.447 62 N N 1.135 119.798 118.700 -0.062 0.000 2.270 62 N HA 0.042 4.782 4.740 0.000 0.000 0.181 62 N C 1.735 177.232 175.510 -0.021 0.000 1.016 62 N CA 0.935 53.958 53.050 -0.044 0.000 0.870 62 N CB -0.468 37.978 38.487 -0.068 0.000 0.979 62 N HN 0.371 nan 8.380 nan 0.000 0.431 63 I N 1.789 122.330 120.570 -0.048 0.000 2.286 63 I HA -0.200 3.970 4.170 0.000 0.000 0.248 63 I C 2.383 178.522 176.117 0.037 0.000 1.115 63 I CA 1.009 62.291 61.300 -0.030 0.000 1.392 63 I CB -0.810 37.156 38.000 -0.057 0.000 1.065 63 I HN 0.293 nan 8.210 nan 0.000 0.418 64 E N 1.162 121.368 120.200 0.009 0.000 2.017 64 E HA -0.217 4.133 4.350 0.000 0.000 0.193 64 E C 2.451 179.082 176.600 0.051 0.000 0.997 64 E CA 1.268 57.681 56.400 0.021 0.000 0.804 64 E CB -0.118 29.578 29.700 -0.007 0.000 0.757 64 E HN 0.387 nan 8.360 nan 0.000 0.448 65 L N 0.742 121.993 121.223 0.046 0.000 1.990 65 L HA -0.271 4.069 4.340 0.000 0.000 0.213 65 L C 2.990 179.924 176.870 0.107 0.000 1.072 65 L CA 1.855 56.733 54.840 0.063 0.000 0.755 65 L CB -1.036 41.047 42.059 0.040 0.000 0.889 65 L HN 0.444 nan 8.230 nan 0.000 0.432 66 H N -0.400 118.670 119.070 -0.001 0.000 2.319 66 H HA -0.226 4.330 4.556 0.000 0.000 0.297 66 H C 2.460 177.825 175.328 0.063 0.000 1.097 66 H CA 2.099 58.148 56.048 0.001 0.000 1.285 66 H CB 0.103 29.841 29.762 -0.040 0.000 1.368 66 H HN 0.286 nan 8.280 nan 0.000 0.495 67 S N -0.291 115.514 115.700 0.175 0.000 2.370 67 S HA -0.120 4.350 4.470 0.000 0.000 0.226 67 S C 2.268 176.895 174.600 0.045 0.000 1.033 67 S CA 1.182 59.446 58.200 0.106 0.000 1.011 67 S CB -0.220 63.040 63.200 0.100 0.000 0.852 67 S HN 0.269 nan 8.310 nan 0.000 0.457 68 L N 0.377 121.634 121.223 0.057 0.000 2.056 68 L HA 0.053 4.393 4.340 0.000 0.000 0.207 68 L C 2.152 179.050 176.870 0.047 0.000 1.078 68 L CA 1.735 56.601 54.840 0.043 0.000 0.749 68 L CB -1.573 40.515 42.059 0.048 0.000 0.901 68 L HN 0.497 nan 8.230 nan 0.000 0.433 69 Y N 0.556 120.806 120.300 -0.083 0.000 2.242 69 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 69 Y C 2.579 178.395 175.900 -0.141 0.000 1.137 69 Y CA 1.901 59.938 58.100 -0.105 0.000 1.181 69 Y CB -0.200 38.191 38.460 -0.114 0.000 0.989 69 Y HN 0.347 nan 8.280 nan 0.000 0.527 70 T N -4.039 110.542 114.554 0.045 0.000 3.081 70 T HA 0.097 4.447 4.350 0.000 0.000 0.250 70 T C 0.977 175.654 174.700 -0.038 0.000 1.100 70 T CA 0.557 62.637 62.100 -0.033 0.000 1.038 70 T CB -0.482 68.279 68.868 -0.180 0.000 0.962 70 T HN 0.232 nan 8.240 nan 0.000 0.516 71 S N 0.909 116.592 115.700 -0.029 0.000 3.533 71 S HA -0.160 4.310 4.470 0.000 0.000 0.347 71 S C 0.136 174.738 174.600 0.003 0.000 1.101 71 S CA 0.563 58.754 58.200 -0.016 0.000 1.009 71 S CB -1.319 61.862 63.200 -0.032 0.000 0.916 71 S HN 0.768 nan 8.310 nan 0.000 0.496 72 R N 0.277 120.787 120.500 0.016 0.000 2.854 72 R HA 0.432 4.772 4.340 0.000 0.000 0.271 72 R C -0.403 175.934 176.300 0.062 0.000 0.994 72 R CA -1.082 55.041 56.100 0.039 0.000 0.945 72 R CB 0.824 31.153 30.300 0.047 0.000 1.194 72 R HN 0.092 nan 8.270 nan 0.000 0.476 73 E N 1.968 122.207 120.200 0.066 0.000 2.418 73 E HA 0.113 4.463 4.350 0.000 0.000 0.261 73 E C -2.139 174.517 176.600 0.093 0.000 1.070 73 E CA -1.478 54.966 56.400 0.074 0.000 0.931 73 E CB 0.209 29.952 29.700 0.072 0.000 0.954 73 E HN 0.245 nan 8.360 nan 0.000 0.439 74 P HA 0.228 nan 4.420 nan 0.000 0.278 74 P C -0.505 176.837 177.300 0.070 0.000 1.238 74 P CA -0.089 63.061 63.100 0.083 0.000 0.794 74 P CB 0.727 32.460 31.700 0.055 0.000 0.955 75 R N 1.246 121.771 120.500 0.042 0.000 2.589 75 R HA 0.305 4.645 4.340 0.000 0.000 0.293 75 R C 1.072 177.369 176.300 -0.006 0.000 0.963 75 R CA -0.848 55.269 56.100 0.028 0.000 0.905 75 R CB 1.205 31.509 30.300 0.006 0.000 1.144 75 R HN 0.156 nan 8.270 nan 0.000 0.459 76 V N 2.270 122.190 119.914 0.010 0.000 2.287 76 V HA -0.254 3.866 4.120 0.000 0.000 0.248 76 V C 2.313 178.395 176.094 -0.020 0.000 1.053 76 V CA 2.278 64.610 62.300 0.052 0.000 1.027 76 V CB -0.594 31.329 31.823 0.167 0.000 0.646 76 V HN 0.799 nan 8.190 nan 0.000 0.447 77 V N -2.062 117.780 119.914 -0.120 0.000 2.688 77 V HA -0.212 3.908 4.120 0.000 0.000 0.256 77 V C 2.155 178.137 176.094 -0.188 0.000 1.084 77 V CA 2.297 64.472 62.300 -0.209 0.000 1.103 77 V CB -0.949 30.759 31.823 -0.192 0.000 0.688 77 V HN 0.474 nan 8.190 nan 0.000 0.480 78 S N 0.807 116.421 115.700 -0.143 0.000 2.377 78 S HA 0.164 4.634 4.470 0.000 0.000 0.223 78 S C 2.245 176.748 174.600 -0.162 0.000 1.030 78 S CA 1.307 59.404 58.200 -0.171 0.000 0.970 78 S CB -0.348 62.725 63.200 -0.212 0.000 0.830 78 S HN 0.887 nan 8.310 nan 0.000 0.473 79 A N 1.154 123.903 122.820 -0.119 0.000 1.929 79 A HA 0.044 4.364 4.320 0.000 0.000 0.216 79 A C 2.071 179.594 177.584 -0.102 0.000 1.176 79 A CA 0.986 52.965 52.037 -0.096 0.000 0.628 79 A CB -0.585 18.386 19.000 -0.048 0.000 0.816 79 A HN 0.414 nan 8.150 nan 0.000 0.444 80 L N -0.637 120.502 121.223 -0.140 0.000 2.017 80 L HA -0.172 4.168 4.340 0.000 0.000 0.208 80 L C 2.476 179.231 176.870 -0.190 0.000 1.073 80 L CA 2.568 57.281 54.840 -0.211 0.000 0.745 80 L CB -0.572 41.196 42.059 -0.485 0.000 0.894 80 L HN 0.429 nan 8.230 nan 0.000 0.432 81 Q N -1.001 118.683 119.800 -0.193 0.000 2.046 81 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 81 Q C 2.160 178.101 176.000 -0.098 0.000 0.975 81 Q CA 2.260 57.972 55.803 -0.151 0.000 0.836 81 Q CB -0.193 28.455 28.738 -0.151 0.000 0.896 81 Q HN 0.530 nan 8.270 nan 0.000 0.428 82 M N -0.625 118.915 119.600 -0.101 0.000 2.065 82 M HA -0.206 4.274 4.480 0.000 0.000 0.259 82 M C 2.039 178.328 176.300 -0.019 0.000 1.069 82 M CA 1.435 56.694 55.300 -0.069 0.000 1.110 82 M CB -0.476 32.061 32.600 -0.106 0.000 1.328 82 M HN 0.226 nan 8.290 nan 0.000 0.405 83 L N 0.505 121.704 121.223 -0.040 0.000 1.956 83 L HA -0.284 4.056 4.340 0.000 0.000 0.216 83 L C 2.640 179.544 176.870 0.057 0.000 1.073 83 L CA 2.063 56.901 54.840 -0.003 0.000 0.762 83 L CB -0.903 41.136 42.059 -0.033 0.000 0.889 83 L HN 0.334 nan 8.230 nan 0.000 0.433 84 K N 0.123 120.530 120.400 0.011 0.000 2.059 84 K HA -0.278 4.042 4.320 0.000 0.000 0.212 84 K C 1.898 178.551 176.600 0.088 0.000 1.050 84 K CA 2.061 58.368 56.287 0.033 0.000 0.927 84 K CB -0.524 31.959 32.500 -0.028 0.000 0.714 84 K HN 0.382 nan 8.250 nan 0.000 0.447 85 Q N -0.598 119.238 119.800 0.060 0.000 2.226 85 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 85 Q C 2.105 178.202 176.000 0.162 0.000 0.975 85 Q CA 1.703 57.562 55.803 0.093 0.000 0.866 85 Q CB -0.296 28.463 28.738 0.034 0.000 0.915 85 Q HN 0.613 nan 8.270 nan 0.000 0.440 86 H N 1.061 120.176 119.070 0.074 0.000 2.284 86 H HA -0.027 4.529 4.556 0.000 0.000 0.304 86 H C 1.919 177.350 175.328 0.172 0.000 1.069 86 H CA 1.433 57.550 56.048 0.115 0.000 1.327 86 H CB -0.191 29.606 29.762 0.059 0.000 1.387 86 H HN 0.069 nan 8.280 nan 0.000 0.498 87 L N -0.737 120.569 121.223 0.138 0.000 2.043 87 L HA -0.204 4.136 4.340 0.000 0.000 0.212 87 L C 2.287 179.168 176.870 0.018 0.000 1.075 87 L CA 1.488 56.354 54.840 0.042 0.000 0.752 87 L CB -0.546 41.528 42.059 0.026 0.000 0.891 87 L HN 0.299 nan 8.230 nan 0.000 0.432 88 F N 0.918 120.845 119.950 -0.039 0.000 2.186 88 F HA -0.219 4.308 4.527 0.000 0.000 0.299 88 F C 2.582 178.329 175.800 -0.089 0.000 1.090 88 F CA 1.621 59.593 58.000 -0.046 0.000 1.307 88 F CB -0.146 38.835 39.000 -0.033 0.000 1.019 88 F HN -0.109 nan 8.300 nan 0.000 0.489 89 K N -0.872 119.477 120.400 -0.085 0.000 2.147 89 K HA -0.213 4.107 4.320 0.000 0.000 0.205 89 K C 0.768 177.068 176.600 -0.501 0.000 1.049 89 K CA 1.402 57.529 56.287 -0.267 0.000 0.936 89 K CB -0.383 31.970 32.500 -0.245 0.000 0.722 89 K HN 0.349 nan 8.250 nan 0.000 0.446 90 Y N 2.309 122.422 120.300 -0.311 0.000 2.718 90 Y HA 0.099 4.649 4.550 0.000 0.000 0.322 90 Y C 0.025 175.731 175.900 -0.325 0.000 1.122 90 Y CA -0.571 57.371 58.100 -0.263 0.000 1.348 90 Y CB -0.188 38.114 38.460 -0.263 0.000 1.174 90 Y HN 0.080 nan 8.280 nan 0.000 0.523 94 H N 0.490 119.448 119.070 -0.186 0.000 2.545 94 H HA 0.202 4.758 4.556 0.000 0.000 0.282 94 H C 0.812 176.070 175.328 -0.115 0.000 1.020 94 H CA 0.410 56.401 56.048 -0.096 0.000 1.243 94 H CB 0.460 30.214 29.762 -0.014 0.000 1.377 94 H HN 0.292 nan 8.280 nan 0.000 0.581 95 I N 1.457 121.980 120.570 -0.078 0.000 2.313 95 I HA 0.125 4.295 4.170 0.000 0.000 0.286 95 I C 0.826 176.840 176.117 -0.171 0.000 1.091 95 I CA -0.557 60.661 61.300 -0.136 0.000 1.216 95 I CB 1.255 39.133 38.000 -0.204 0.000 1.434 95 I HN 0.029 nan 8.210 nan 0.000 0.487 96 G N 5.841 114.573 108.800 -0.112 0.000 2.729 96 G HA2 0.272 4.232 3.960 0.000 0.000 0.275 96 G HA3 0.272 4.232 3.960 0.000 0.000 0.275 96 G C 0.326 175.136 174.900 -0.150 0.000 0.677 96 G CA -0.104 44.932 45.100 -0.106 0.000 2.102 96 G HN 0.658 nan 8.290 nan 0.000 0.567 97 A N 1.455 124.062 122.820 -0.354 0.000 2.331 97 A HA 0.785 5.105 4.320 0.000 0.000 0.320 97 A C -1.323 175.959 177.584 -0.503 0.000 1.138 97 A CA -0.732 51.149 52.037 -0.261 0.000 0.790 97 A CB 1.207 20.109 19.000 -0.162 0.000 1.206 97 A HN 0.436 nan 8.150 nan 0.000 0.470 98 Y N 2.122 122.404 120.300 -0.029 0.000 2.327 98 Y HA 0.575 5.125 4.550 0.000 0.000 0.325 98 Y C -0.395 175.469 175.900 -0.059 0.000 0.999 98 Y CA -0.422 57.630 58.100 -0.081 0.000 1.195 98 Y CB 1.704 40.116 38.460 -0.080 0.000 1.132 98 Y HN 0.564 nan 8.280 nan 0.000 0.455 99 L N 4.314 125.555 121.223 0.031 0.000 2.354 99 L HA 0.668 5.008 4.340 0.000 0.000 0.264 99 L C -0.768 176.132 176.870 0.049 0.000 1.008 99 L CA -0.958 53.916 54.840 0.056 0.000 0.819 99 L CB 2.741 44.830 42.059 0.051 0.000 1.339 99 L HN 0.507 nan 8.230 nan 0.000 0.420 100 I N 2.568 123.188 120.570 0.083 0.000 2.359 100 I HA 0.339 4.509 4.170 0.000 0.000 0.284 100 I C -0.651 175.543 176.117 0.128 0.000 1.018 100 I CA -0.573 60.783 61.300 0.093 0.000 1.173 100 I CB 1.960 40.009 38.000 0.081 0.000 1.326 100 I HN 0.252 nan 8.210 nan 0.000 0.462 101 V N 6.891 126.900 119.914 0.158 0.000 2.472 101 V HA 0.909 5.029 4.120 0.000 0.000 0.290 101 V C -0.089 176.122 176.094 0.195 0.000 1.037 101 V CA 0.029 62.439 62.300 0.183 0.000 0.908 101 V CB 1.510 33.441 31.823 0.181 0.000 0.985 101 V HN 0.832 nan 8.190 nan 0.000 0.454 102 A N 4.245 127.178 122.820 0.188 0.000 2.567 102 A HA 1.078 5.398 4.320 0.000 0.000 0.289 102 A C -0.107 177.595 177.584 0.197 0.000 1.177 102 A CA -0.176 51.955 52.037 0.156 0.000 0.694 102 A CB 1.627 20.696 19.000 0.114 0.000 1.292 102 A HN 2.295 nan 8.150 nan 0.000 0.425 103 G N -2.044 106.856 108.800 0.166 0.000 2.361 103 G HA2 0.600 4.560 3.960 0.000 0.000 0.305 103 G HA3 0.600 4.560 3.960 0.000 0.000 0.305 103 G C -1.073 173.920 174.900 0.156 0.000 1.367 103 G CA 0.235 45.446 45.100 0.184 0.000 0.951 103 G HN 2.125 nan 8.290 nan 0.000 0.615 104 V N -1.598 118.399 119.914 0.138 0.000 2.680 104 V HA 0.958 5.078 4.120 0.000 0.000 0.309 104 V C 0.137 176.313 176.094 0.136 0.000 1.052 104 V CA 0.393 62.753 62.300 0.101 0.000 0.908 104 V CB 1.599 33.442 31.823 0.034 0.000 1.001 104 V HN 1.323 nan 8.190 nan 0.000 0.431 105 D N 1.058 121.549 120.400 0.152 0.000 2.582 105 D HA 0.091 4.731 4.640 0.000 0.000 0.126 105 D C 1.456 177.826 176.300 0.116 0.000 1.413 105 D CA 1.216 55.299 54.000 0.139 0.000 1.518 105 D CB -0.527 40.370 40.800 0.162 0.000 1.965 105 D HN 1.191 nan 8.370 nan 0.000 0.196 106 T N -2.198 112.440 114.554 0.141 0.000 7.416 106 T HA -0.007 4.343 4.350 0.000 0.000 0.282 106 T C 1.193 175.966 174.700 0.122 0.000 1.069 106 T CA 2.600 64.794 62.100 0.157 0.000 2.306 106 T CB -1.815 67.177 68.868 0.207 0.000 2.707 106 T HN 1.761 nan 8.240 nan 0.000 1.230 107 G N -0.235 108.598 108.800 0.054 0.000 2.280 107 G HA2 0.390 4.350 3.960 0.000 0.000 0.277 107 G HA3 0.390 4.350 3.960 0.000 0.000 0.277 107 G C -0.491 174.197 174.900 -0.353 0.000 1.288 107 G CA 0.021 45.032 45.100 -0.150 0.000 1.075 107 G HN 1.775 nan 8.290 nan 0.000 0.480 108 S N -0.071 115.323 115.700 -0.510 0.000 2.509 108 S HA 0.843 5.313 4.470 0.000 0.000 0.297 108 S C -0.515 173.644 174.600 -0.734 0.000 1.118 108 S CA -0.532 57.392 58.200 -0.460 0.000 1.074 108 S CB 1.548 64.565 63.200 -0.304 0.000 1.038 108 S HN 0.915 nan 8.310 nan 0.000 0.498 109 H N 1.215 120.208 119.070 -0.128 0.000 2.821 109 H HA 0.660 5.216 4.556 0.000 0.000 0.373 109 H C -1.492 173.611 175.328 -0.376 0.000 1.165 109 H CA -0.842 55.024 56.048 -0.303 0.000 1.154 109 H CB 1.839 31.452 29.762 -0.248 0.000 1.765 109 H HN 0.570 nan 8.280 nan 0.000 0.549 110 L N 2.583 123.469 121.223 -0.563 0.000 2.482 110 L HA 0.458 4.798 4.340 0.000 0.000 0.269 110 L C -1.962 174.536 176.870 -0.620 0.000 0.967 110 L CA -0.318 54.270 54.840 -0.420 0.000 0.851 110 L CB 0.643 42.566 42.059 -0.226 0.000 1.242 110 L HN 0.387 nan 8.230 nan 0.000 0.404 111 F N 1.367 121.328 119.950 0.019 0.000 2.691 111 F HA 0.869 5.396 4.527 0.000 0.000 0.334 111 F C 0.072 175.875 175.800 0.005 0.000 1.107 111 F CA -0.475 57.525 58.000 -0.001 0.000 0.991 111 F CB 2.270 41.270 39.000 0.000 0.000 1.400 111 F HN 0.445 nan 8.300 nan 0.000 0.503 112 S N 0.509 116.356 115.700 0.246 0.000 2.536 112 S HA 0.859 5.329 4.470 0.000 0.000 0.271 112 S C -1.412 173.246 174.600 0.096 0.000 1.134 112 S CA -0.703 57.566 58.200 0.115 0.000 0.897 112 S CB 1.430 64.676 63.200 0.076 0.000 1.094 112 S HN 0.520 nan 8.310 nan 0.000 0.473 113 I N 2.753 123.325 120.570 0.003 0.000 2.569 113 I HA 0.484 4.654 4.170 0.000 0.000 0.296 113 I C -0.393 175.654 176.117 -0.117 0.000 1.028 113 I CA -0.794 60.519 61.300 0.022 0.000 1.082 113 I CB 1.996 40.001 38.000 0.008 0.000 1.264 113 I HN 0.658 nan 8.210 nan 0.000 0.429 114 H N 3.297 122.407 119.070 0.066 0.000 2.492 114 H HA 0.307 4.863 4.556 0.000 0.000 0.345 114 H C 0.679 175.914 175.328 -0.155 0.000 1.136 114 H CA -0.499 55.593 56.048 0.074 0.000 1.202 114 H CB 2.296 32.184 29.762 0.210 0.000 1.524 114 H HN 0.829 nan 8.280 nan 0.000 0.506 115 A N 2.305 124.801 122.820 -0.539 0.000 2.023 115 A HA -0.266 4.054 4.320 0.000 0.000 0.223 115 A C 1.605 179.011 177.584 -0.297 0.000 1.180 115 A CA 1.687 53.394 52.037 -0.550 0.000 0.659 115 A CB -0.653 17.841 19.000 -0.842 0.000 0.817 115 A HN 0.732 nan 8.150 nan 0.000 0.466 116 H N -1.981 117.065 119.070 -0.040 0.000 2.548 116 H HA 0.185 4.741 4.556 0.000 0.000 0.268 116 H C 1.739 177.134 175.328 0.112 0.000 0.975 116 H CA 1.111 57.159 56.048 -0.000 0.000 1.195 116 H CB 0.215 29.994 29.762 0.028 0.000 1.397 116 H HN 0.699 nan 8.280 nan 0.000 0.572 117 G N 0.953 109.878 108.800 0.209 0.000 2.175 117 G HA2 -0.253 3.707 3.960 0.000 0.000 0.182 117 G HA3 -0.253 3.707 3.960 0.000 0.000 0.182 117 G C 0.344 175.342 174.900 0.162 0.000 1.003 117 G CA 0.336 45.571 45.100 0.225 0.000 0.666 117 G HN 0.510 nan 8.290 nan 0.000 0.506 118 S N 0.131 115.933 115.700 0.169 0.000 2.616 118 S HA 0.824 5.294 4.470 0.000 0.000 0.277 118 S C 0.081 174.763 174.600 0.137 0.000 1.234 118 S CA 0.577 58.835 58.200 0.096 0.000 1.028 118 S CB 2.141 65.368 63.200 0.045 0.000 0.988 118 S HN 1.535 nan 8.310 nan 0.000 0.522 119 T N -0.585 114.009 114.554 0.067 0.000 2.893 119 T HA 0.666 5.016 4.350 0.000 0.000 0.291 119 T C -1.493 173.257 174.700 0.082 0.000 1.028 119 T CA -0.860 61.288 62.100 0.081 0.000 0.995 119 T CB 1.624 70.467 68.868 -0.042 0.000 1.051 119 T HN 0.624 nan 8.240 nan 0.000 0.470 120 D N 0.366 120.851 120.400 0.143 0.000 2.477 120 D HA 0.620 5.260 4.640 0.000 0.000 0.234 120 D C -1.170 175.243 176.300 0.187 0.000 1.048 120 D CA -0.468 53.603 54.000 0.119 0.000 0.959 120 D CB 2.714 43.575 40.800 0.102 0.000 1.408 120 D HN 0.532 nan 8.370 nan 0.000 0.496 121 V N -0.194 119.779 119.914 0.098 0.000 2.686 121 V HA 0.843 4.963 4.120 0.000 0.000 0.306 121 V C -0.534 175.453 176.094 -0.178 0.000 1.065 121 V CA 0.035 62.359 62.300 0.041 0.000 0.894 121 V CB 1.392 33.295 31.823 0.133 0.000 1.004 121 V HN 0.750 nan 8.190 nan 0.000 0.424 122 G N 4.198 112.808 108.800 -0.316 0.000 2.619 122 G HA2 0.363 4.323 3.960 0.000 0.000 0.305 122 G HA3 0.363 4.323 3.960 0.000 0.000 0.305 122 G C -0.946 173.632 174.900 -0.536 0.000 1.330 122 G CA -0.088 44.724 45.100 -0.479 0.000 0.789 122 G HN 0.647 nan 8.290 nan 0.000 0.487 123 Y N -0.537 119.590 120.300 -0.287 0.000 2.510 123 Y HA 0.308 4.858 4.550 0.000 0.000 0.273 123 Y C 0.381 176.210 175.900 -0.118 0.000 1.119 123 Y CA 0.314 58.316 58.100 -0.165 0.000 1.286 123 Y CB 0.431 38.792 38.460 -0.164 0.000 1.061 123 Y HN 0.495 nan 8.280 nan 0.000 0.542 124 Y N -1.577 118.548 120.300 -0.292 0.000 2.442 124 Y HA 0.740 5.290 4.550 0.000 0.000 0.330 124 Y C -1.812 174.011 175.900 -0.129 0.000 1.100 124 Y CA -2.610 55.365 58.100 -0.209 0.000 1.034 124 Y CB 0.603 38.865 38.460 -0.330 0.000 1.285 124 Y HN -0.208 nan 8.280 nan 0.000 0.440 125 L N 3.504 124.720 121.223 -0.012 0.000 2.465 125 L HA 0.880 5.220 4.340 0.000 0.000 0.257 125 L C -0.762 176.133 176.870 0.042 0.000 0.988 125 L CA -1.020 53.795 54.840 -0.042 0.000 0.827 125 L CB 2.830 44.863 42.059 -0.043 0.000 1.397 125 L HN 0.905 nan 8.230 nan 0.000 0.410 126 S N 1.577 117.299 115.700 0.037 0.000 2.546 126 S HA 0.890 5.360 4.470 0.000 0.000 0.274 126 S C -1.311 173.309 174.600 0.034 0.000 1.121 126 S CA -0.734 57.497 58.200 0.050 0.000 0.887 126 S CB 2.145 65.385 63.200 0.067 0.000 1.094 126 S HN 0.555 nan 8.310 nan 0.000 0.474 127 L N 0.967 122.206 121.223 0.025 0.000 2.479 127 L HA 0.862 5.202 4.340 0.000 0.000 0.255 127 L C 0.398 177.263 176.870 -0.008 0.000 1.026 127 L CA -0.116 54.725 54.840 0.001 0.000 0.842 127 L CB 2.049 44.104 42.059 -0.006 0.000 1.444 127 L HN 1.391 nan 8.230 nan 0.000 0.409 128 G N 0.304 109.073 108.800 -0.052 0.000 2.592 128 G HA2 -0.183 3.777 3.960 0.000 0.000 0.684 128 G HA3 -0.183 3.777 3.960 0.000 0.000 0.684 128 G C 0.370 175.243 174.900 -0.046 0.000 1.291 128 G CA -0.078 44.991 45.100 -0.051 0.000 0.891 128 G HN 0.869 nan 8.290 nan 0.000 0.544 129 S N -1.097 114.583 115.700 -0.034 0.000 2.507 129 S HA 0.192 4.662 4.470 0.000 0.000 0.235 129 S C 2.084 176.682 174.600 -0.004 0.000 0.988 129 S CA 1.748 59.935 58.200 -0.021 0.000 0.944 129 S CB 0.160 63.352 63.200 -0.013 0.000 0.762 129 S HN 2.071 nan 8.310 nan 0.000 0.526 130 G N 0.798 109.598 108.800 0.000 0.000 3.088 130 G HA2 0.117 4.077 3.960 0.000 0.000 0.217 130 G HA3 0.117 4.077 3.960 0.000 0.000 0.217 130 G C 1.115 176.027 174.900 0.021 0.000 1.159 130 G CA 0.370 45.478 45.100 0.012 0.000 0.760 130 G HN 0.502 nan 8.290 nan 0.000 0.550 131 S N 0.535 116.244 115.700 0.014 0.000 2.390 131 S HA -0.237 4.233 4.470 0.000 0.000 0.234 131 S C 2.358 176.980 174.600 0.038 0.000 1.063 131 S CA 1.698 59.912 58.200 0.024 0.000 1.108 131 S CB -0.223 62.983 63.200 0.011 0.000 0.975 131 S HN 0.160 nan 8.310 nan 0.000 0.442 132 L N 1.526 122.768 121.223 0.032 0.000 2.046 132 L HA 0.088 4.428 4.340 0.000 0.000 0.208 132 L C 2.871 179.770 176.870 0.049 0.000 1.077 132 L CA 1.891 56.755 54.840 0.039 0.000 0.747 132 L CB -1.361 40.717 42.059 0.031 0.000 0.896 132 L HN 0.448 nan 8.230 nan 0.000 0.432 133 A N -0.750 122.100 122.820 0.050 0.000 1.877 133 A HA -0.147 4.173 4.320 0.000 0.000 0.216 133 A C 2.494 180.120 177.584 0.071 0.000 1.186 133 A CA 1.860 53.933 52.037 0.061 0.000 0.620 133 A CB -1.013 18.027 19.000 0.065 0.000 0.822 133 A HN 0.389 nan 8.150 nan 0.000 0.443 134 A N -0.950 121.910 122.820 0.068 0.000 1.851 134 A HA -0.173 4.147 4.320 0.000 0.000 0.216 134 A C 2.189 179.832 177.584 0.098 0.000 1.195 134 A CA 2.470 54.556 52.037 0.081 0.000 0.622 134 A CB -0.603 18.439 19.000 0.072 0.000 0.831 134 A HN 0.556 nan 8.150 nan 0.000 0.444 135 M N 0.386 120.043 119.600 0.095 0.000 2.195 135 M HA -0.130 4.350 4.480 0.000 0.000 0.260 135 M C 2.070 178.434 176.300 0.107 0.000 1.066 135 M CA 1.586 56.958 55.300 0.120 0.000 1.089 135 M CB -0.795 31.863 32.600 0.098 0.000 1.377 135 M HN 0.427 nan 8.290 nan 0.000 0.411 136 A N -1.089 121.776 122.820 0.075 0.000 1.877 136 A HA -0.120 4.200 4.320 0.000 0.000 0.216 136 A C 2.178 179.777 177.584 0.026 0.000 1.186 136 A CA 2.125 54.192 52.037 0.049 0.000 0.620 136 A CB -1.255 17.771 19.000 0.044 0.000 0.822 136 A HN 0.376 nan 8.150 nan 0.000 0.443 137 V N 0.214 120.163 119.914 0.057 0.000 2.295 137 V HA -0.272 3.848 4.120 0.000 0.000 0.246 137 V C 2.582 178.711 176.094 0.059 0.000 1.049 137 V CA 1.992 64.337 62.300 0.075 0.000 1.024 137 V CB -0.880 31.034 31.823 0.150 0.000 0.648 137 V HN 0.558 nan 8.190 nan 0.000 0.447 138 L N -0.440 120.837 121.223 0.090 0.000 1.994 138 L HA -0.140 4.200 4.340 0.000 0.000 0.208 138 L C 2.654 179.495 176.870 -0.048 0.000 1.071 138 L CA 1.433 56.308 54.840 0.058 0.000 0.745 138 L CB -0.738 41.423 42.059 0.169 0.000 0.892 138 L HN 0.282 nan 8.230 nan 0.000 0.431 139 E N -0.149 120.071 120.200 0.033 0.000 2.401 139 E HA -0.124 4.226 4.350 0.000 0.000 0.199 139 E C 2.137 178.713 176.600 -0.040 0.000 1.023 139 E CA 0.853 57.277 56.400 0.040 0.000 0.859 139 E CB 0.033 29.791 29.700 0.095 0.000 0.780 139 E HN 0.408 nan 8.360 nan 0.000 0.523 140 S N -0.688 114.924 115.700 -0.145 0.000 2.497 140 S HA 0.044 4.514 4.470 0.000 0.000 0.218 140 S C 1.147 175.468 174.600 -0.465 0.000 1.023 140 S CA 0.039 58.036 58.200 -0.339 0.000 0.913 140 S CB 0.278 63.165 63.200 -0.521 0.000 0.800 140 S HN 0.326 nan 8.310 nan 0.000 0.505 141 H N -2.172 116.907 119.070 0.014 0.000 3.360 141 H HA 0.214 4.770 4.556 0.000 0.000 0.262 141 H C -0.323 174.984 175.328 -0.035 0.000 1.149 141 H CA -0.703 55.339 56.048 -0.010 0.000 1.181 141 H CB 0.003 29.765 29.762 -0.000 0.000 1.564 141 H HN 0.362 nan 8.280 nan 0.000 0.565 142 W N 4.462 125.680 121.300 -0.136 0.000 2.218 142 W HA 0.304 4.964 4.660 0.000 0.000 0.326 142 W C -0.004 176.418 176.519 -0.162 0.000 1.276 142 W CA -0.091 57.118 57.345 -0.226 0.000 1.210 142 W CB 0.620 29.714 29.460 -0.610 0.000 1.143 142 W HN -0.008 nan 8.180 nan 0.000 0.563 143 K N 3.978 123.628 120.400 -1.250 0.000 2.508 143 K HA 0.409 4.729 4.320 0.000 0.000 0.260 143 K C -1.222 174.301 176.600 -1.795 0.000 0.949 143 K CA -1.141 54.471 56.287 -1.126 0.000 0.834 143 K CB 1.680 33.862 32.500 -0.531 0.000 1.365 143 K HN 0.534 nan 8.250 nan 0.000 0.437 144 Q N 1.310 120.371 119.800 -1.232 0.000 2.364 144 Q HA 0.035 4.375 4.340 0.000 0.000 0.267 144 Q C -0.917 174.797 176.000 -0.476 0.000 0.999 144 Q CA 0.829 56.146 55.803 -0.810 0.000 0.886 144 Q CB 0.383 28.912 28.738 -0.349 0.000 1.243 144 Q HN 0.630 nan 8.270 nan 0.000 0.415 145 D N 2.406 122.628 120.400 -0.296 0.000 3.515 145 D HA -0.173 4.467 4.640 0.000 0.000 0.247 145 D C -1.365 174.847 176.300 -0.145 0.000 1.084 145 D CA 0.652 54.560 54.000 -0.153 0.000 1.030 145 D CB -0.783 39.942 40.800 -0.125 0.000 0.946 145 D HN 0.448 nan 8.370 nan 0.000 0.420 146 L N 0.870 122.049 121.223 -0.073 0.000 2.334 146 L HA 0.430 4.770 4.340 0.000 0.000 0.275 146 L C 1.522 178.436 176.870 0.072 0.000 1.036 146 L CA -0.615 54.198 54.840 -0.045 0.000 0.807 146 L CB 1.702 43.739 42.059 -0.035 0.000 1.231 146 L HN 0.221 nan 8.230 nan 0.000 0.438 147 T N -1.668 112.887 114.554 0.003 0.000 2.868 147 T HA 0.116 4.466 4.350 0.000 0.000 0.292 147 T C 1.052 175.671 174.700 -0.136 0.000 1.028 147 T CA -0.484 61.620 62.100 0.005 0.000 1.059 147 T CB 1.120 69.965 68.868 -0.039 0.000 0.991 147 T HN 0.737 nan 8.240 nan 0.000 0.531 148 K N 0.815 121.044 120.400 -0.285 0.000 2.107 148 K HA -0.268 4.052 4.320 0.000 0.000 0.211 148 K C 1.873 178.167 176.600 -0.508 0.000 1.049 148 K CA 2.277 58.058 56.287 -0.843 0.000 0.927 148 K CB -0.212 31.946 32.500 -0.571 0.000 0.714 148 K HN 0.740 nan 8.250 nan 0.000 0.452 149 E N 0.623 120.662 120.200 -0.267 0.000 2.047 149 E HA -0.138 4.212 4.350 0.000 0.000 0.191 149 E C 1.883 178.399 176.600 -0.141 0.000 0.987 149 E CA 1.554 57.849 56.400 -0.176 0.000 0.799 149 E CB 0.008 29.645 29.700 -0.106 0.000 0.752 149 E HN 0.403 nan 8.360 nan 0.000 0.449 150 E N 0.440 120.566 120.200 -0.123 0.000 2.049 150 E HA -0.262 4.088 4.350 0.000 0.000 0.198 150 E C 2.115 178.669 176.600 -0.076 0.000 1.007 150 E CA 1.126 57.472 56.400 -0.089 0.000 0.809 150 E CB -0.277 29.372 29.700 -0.086 0.000 0.749 150 E HN 0.275 nan 8.360 nan 0.000 0.450 151 A N 1.558 124.316 122.820 -0.103 0.000 1.873 151 A HA -0.222 4.098 4.320 0.000 0.000 0.218 151 A C 2.248 179.794 177.584 -0.064 0.000 1.193 151 A CA 1.513 53.523 52.037 -0.045 0.000 0.629 151 A CB -0.817 18.133 19.000 -0.082 0.000 0.826 151 A HN 0.174 nan 8.150 nan 0.000 0.447 152 I N -0.901 119.573 120.570 -0.160 0.000 2.208 152 I HA -0.267 3.903 4.170 0.000 0.000 0.245 152 I C 2.626 178.731 176.117 -0.019 0.000 1.097 152 I CA 1.502 62.720 61.300 -0.136 0.000 1.363 152 I CB -0.390 37.468 38.000 -0.237 0.000 1.051 152 I HN 0.266 nan 8.210 nan 0.000 0.413 153 K N 1.000 121.397 120.400 -0.005 0.000 1.985 153 K HA -0.201 4.119 4.320 0.000 0.000 0.210 153 K C 2.197 178.820 176.600 0.039 0.000 1.047 153 K CA 1.564 57.870 56.287 0.031 0.000 0.932 153 K CB -0.661 31.834 32.500 -0.009 0.000 0.716 153 K HN 0.120 nan 8.250 nan 0.000 0.439 154 L N 1.182 122.425 121.223 0.032 0.000 1.997 154 L HA -0.219 4.121 4.340 0.000 0.000 0.216 154 L C 2.285 179.215 176.870 0.100 0.000 1.074 154 L CA 2.425 57.311 54.840 0.077 0.000 0.763 154 L CB -0.976 41.148 42.059 0.109 0.000 0.890 154 L HN 0.238 nan 8.230 nan 0.000 0.434 155 A N -1.769 121.104 122.820 0.089 0.000 1.865 155 A HA -0.260 4.060 4.320 0.000 0.000 0.217 155 A C 2.530 180.161 177.584 0.078 0.000 1.191 155 A CA 2.218 54.308 52.037 0.088 0.000 0.623 155 A CB -1.352 17.685 19.000 0.061 0.000 0.826 155 A HN 0.542 nan 8.150 nan 0.000 0.444 156 S N -0.412 115.338 115.700 0.082 0.000 2.370 156 S HA -0.206 4.264 4.470 0.000 0.000 0.226 156 S C 1.675 176.322 174.600 0.078 0.000 1.033 156 S CA 1.835 60.096 58.200 0.102 0.000 1.011 156 S CB -0.592 62.720 63.200 0.187 0.000 0.852 156 S HN 0.555 nan 8.310 nan 0.000 0.457 157 D N 1.237 121.687 120.400 0.084 0.000 2.117 157 D HA 0.007 4.647 4.640 0.000 0.000 0.197 157 D C 2.203 178.564 176.300 0.102 0.000 0.987 157 D CA 1.283 55.339 54.000 0.093 0.000 0.829 157 D CB -0.638 40.216 40.800 0.090 0.000 0.961 157 D HN 0.482 nan 8.370 nan 0.000 0.460 158 A N 0.962 123.843 122.820 0.101 0.000 1.902 158 A HA -0.147 4.173 4.320 0.000 0.000 0.217 158 A C 2.138 179.758 177.584 0.060 0.000 1.181 158 A CA 0.873 52.968 52.037 0.097 0.000 0.623 158 A CB -0.486 18.579 19.000 0.107 0.000 0.818 158 A HN 0.117 nan 8.150 nan 0.000 0.443 159 I N 0.282 120.875 120.570 0.037 0.000 2.226 159 I HA -0.264 3.906 4.170 0.000 0.000 0.245 159 I C 2.615 178.688 176.117 -0.073 0.000 1.100 159 I CA 1.375 62.669 61.300 -0.010 0.000 1.374 159 I CB -1.733 36.259 38.000 -0.013 0.000 1.057 159 I HN 0.483 nan 8.210 nan 0.000 0.413 160 Q N 0.733 120.494 119.800 -0.066 0.000 2.030 160 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 160 Q C 2.442 178.394 176.000 -0.080 0.000 0.986 160 Q CA 2.097 57.798 55.803 -0.170 0.000 0.843 160 Q CB -0.393 28.374 28.738 0.048 0.000 0.904 160 Q HN 0.542 nan 8.270 nan 0.000 0.420 161 A N 1.310 124.185 122.820 0.092 0.000 1.929 161 A HA -0.266 4.054 4.320 0.000 0.000 0.221 161 A C 2.300 179.937 177.584 0.089 0.000 1.211 161 A CA 2.269 54.392 52.037 0.143 0.000 0.657 161 A CB -1.516 17.555 19.000 0.117 0.000 0.827 161 A HN 0.543 nan 8.150 nan 0.000 0.462 162 G N -0.446 108.364 108.800 0.017 0.000 2.414 162 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 162 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 162 G C 1.546 176.417 174.900 -0.049 0.000 1.188 162 G CA 1.032 46.130 45.100 -0.004 0.000 0.783 162 G HN 0.498 nan 8.290 nan 0.000 0.537 163 I N -0.456 120.002 120.570 -0.187 0.000 2.087 163 I HA -0.304 3.866 4.170 0.000 0.000 0.240 163 I C 2.750 178.770 176.117 -0.161 0.000 1.054 163 I CA 1.742 62.849 61.300 -0.321 0.000 1.311 163 I CB -0.389 37.184 38.000 -0.713 0.000 1.024 163 I HN 0.350 nan 8.210 nan 0.000 0.402 164 W N 0.750 122.061 121.300 0.018 0.000 2.355 164 W HA -0.176 4.484 4.660 0.000 0.000 0.309 164 W C 2.252 178.780 176.519 0.016 0.000 1.206 164 W CA 0.736 58.090 57.345 0.015 0.000 1.284 164 W CB -0.515 28.955 29.460 0.015 0.000 1.145 164 W HN 0.149 nan 8.180 nan 0.000 0.502 165 N N -1.035 117.815 118.700 0.249 0.000 2.299 165 N HA -0.022 4.718 4.740 0.000 0.000 0.187 165 N C -0.565 175.001 175.510 0.094 0.000 1.099 165 N CA 0.286 53.426 53.050 0.149 0.000 0.867 165 N CB 0.179 38.743 38.487 0.127 0.000 0.974 165 N HN -0.083 nan 8.380 nan 0.000 0.477 166 D N -0.262 120.183 120.400 0.074 0.000 2.375 166 D HA 0.235 4.875 4.640 0.000 0.000 0.247 166 D C 0.544 176.867 176.300 0.038 0.000 1.061 166 D CA -0.484 53.542 54.000 0.044 0.000 0.834 166 D CB 1.402 42.217 40.800 0.025 0.000 1.247 166 D HN -0.119 nan 8.370 nan 0.000 0.489 167 L N 2.624 123.868 121.223 0.036 0.000 2.376 167 L HA 0.180 4.520 4.340 0.000 0.000 0.219 167 L C 2.086 178.968 176.870 0.020 0.000 1.133 167 L CA 0.766 55.625 54.840 0.033 0.000 0.816 167 L CB 0.057 42.135 42.059 0.032 0.000 0.933 167 L HN 0.569 nan 8.230 nan 0.000 0.449 168 G N -1.266 107.542 108.800 0.014 0.000 2.985 168 G HA2 0.065 4.025 3.960 0.000 0.000 0.209 168 G HA3 0.065 4.025 3.960 0.000 0.000 0.209 168 G C 0.412 175.312 174.900 -0.000 0.000 1.165 168 G CA 0.022 45.127 45.100 0.008 0.000 0.776 168 G HN 0.242 nan 8.290 nan 0.000 0.541 169 S N -1.291 114.404 115.700 -0.008 0.000 2.568 169 S HA 0.873 5.343 4.470 0.000 0.000 0.293 169 S C 0.072 174.636 174.600 -0.060 0.000 1.089 169 S CA -0.048 58.132 58.200 -0.033 0.000 0.945 169 S CB 2.367 65.543 63.200 -0.040 0.000 1.077 169 S HN 0.754 nan 8.310 nan 0.000 0.485 170 G N -0.090 108.653 108.800 -0.096 0.000 2.317 170 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 170 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 170 G C -0.439 174.373 174.900 -0.147 0.000 1.287 170 G CA 0.228 45.241 45.100 -0.145 0.000 0.850 170 G HN 1.113 nan 8.290 nan 0.000 0.515 171 S N -1.134 114.471 115.700 -0.158 0.000 4.122 171 S HA -0.223 4.247 4.470 0.000 0.000 0.626 171 S C 0.676 175.184 174.600 -0.152 0.000 1.919 171 S CA 1.357 59.488 58.200 -0.116 0.000 4.206 171 S CB -1.538 61.625 63.200 -0.061 0.000 0.206 171 S HN 1.166 nan 8.310 nan 0.000 0.522 172 N N 0.365 119.003 118.700 -0.103 0.000 2.491 172 N HA 0.617 5.357 4.740 0.000 0.000 0.279 172 N C -1.252 174.204 175.510 -0.091 0.000 1.236 172 N CA -0.642 52.351 53.050 -0.095 0.000 0.982 172 N CB 0.861 39.315 38.487 -0.056 0.000 1.194 172 N HN 0.315 nan 8.380 nan 0.000 0.582 173 V N 1.039 120.915 119.914 -0.063 0.000 2.350 173 V HA 0.271 4.391 4.120 0.000 0.000 0.285 173 V C -1.017 175.088 176.094 0.019 0.000 1.014 173 V CA -0.674 61.612 62.300 -0.022 0.000 0.831 173 V CB 1.096 32.921 31.823 0.002 0.000 1.000 173 V HN 0.580 nan 8.190 nan 0.000 0.433 174 D N 3.405 123.807 120.400 0.003 0.000 2.168 174 D HA 0.680 5.320 4.640 0.000 0.000 0.246 174 D C -0.405 175.879 176.300 -0.026 0.000 1.050 174 D CA 0.012 53.996 54.000 -0.026 0.000 0.857 174 D CB 2.300 43.103 40.800 0.005 0.000 1.169 174 D HN 0.292 nan 8.370 nan 0.000 0.453 175 V N 0.883 120.730 119.914 -0.111 0.000 2.962 175 V HA 0.553 4.673 4.120 0.000 0.000 0.313 175 V C -0.639 175.336 176.094 -0.197 0.000 1.099 175 V CA -0.844 61.365 62.300 -0.153 0.000 0.971 175 V CB 2.488 34.131 31.823 -0.300 0.000 1.028 175 V HN 0.737 nan 8.190 nan 0.000 0.430 176 C N 3.391 122.586 119.300 -0.175 0.000 2.505 176 C HA 0.748 5.208 4.460 0.000 0.000 0.342 176 C C -0.791 174.068 174.990 -0.219 0.000 1.121 176 C CA -0.199 58.658 59.018 -0.269 0.000 1.306 176 C CB 0.409 27.910 27.740 -0.397 0.000 1.897 176 C HN 0.727 nan 8.230 nan 0.000 0.446 177 V N 7.665 127.449 119.914 -0.217 0.000 2.394 177 V HA 0.518 4.638 4.120 0.000 0.000 0.282 177 V C 0.099 176.166 176.094 -0.045 0.000 1.031 177 V CA -0.162 62.079 62.300 -0.099 0.000 0.881 177 V CB 1.547 33.291 31.823 -0.130 0.000 0.982 177 V HN 0.905 nan 8.190 nan 0.000 0.451 178 M N 4.331 123.975 119.600 0.073 0.000 2.016 178 M HA 0.393 4.873 4.480 0.000 0.000 0.315 178 M C -0.271 176.104 176.300 0.125 0.000 0.930 178 M CA 0.004 55.348 55.300 0.074 0.000 0.899 178 M CB 1.199 33.843 32.600 0.072 0.000 1.401 178 M HN 0.679 nan 8.290 nan 0.000 0.386 179 E N 2.307 122.592 120.200 0.141 0.000 2.227 179 E HA 0.275 4.625 4.350 0.000 0.000 0.282 179 E C 0.749 177.372 176.600 0.038 0.000 1.015 179 E CA -0.266 56.219 56.400 0.142 0.000 0.823 179 E CB 1.086 30.918 29.700 0.219 0.000 1.081 179 E HN 0.693 nan 8.360 nan 0.000 0.396 180 I N 3.499 124.047 120.570 -0.036 0.000 2.182 180 I HA -0.355 3.815 4.170 0.000 0.000 0.248 180 I C 1.805 177.926 176.117 0.006 0.000 1.073 180 I CA 1.954 63.233 61.300 -0.033 0.000 1.335 180 I CB -0.193 37.764 38.000 -0.071 0.000 1.031 180 I HN 0.763 nan 8.210 nan 0.000 0.420 181 G N 0.087 108.898 108.800 0.019 0.000 2.539 181 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 181 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 181 G C 0.943 175.864 174.900 0.035 0.000 1.141 181 G CA 0.005 45.121 45.100 0.026 0.000 0.806 181 G HN 0.281 nan 8.290 nan 0.000 0.533 182 K N 0.052 120.477 120.400 0.043 0.000 2.502 182 K HA 0.391 4.711 4.320 0.000 0.000 0.256 182 K C -1.096 175.535 176.600 0.051 0.000 1.053 182 K CA -0.960 55.353 56.287 0.044 0.000 1.002 182 K CB 0.578 33.102 32.500 0.040 0.000 1.384 182 K HN -0.171 nan 8.250 nan 0.000 0.537 183 D N 0.525 120.954 120.400 0.049 0.000 2.339 183 D HA 0.223 4.863 4.640 0.000 0.000 0.245 183 D C -0.585 175.745 176.300 0.051 0.000 1.115 183 D CA -0.053 53.984 54.000 0.062 0.000 0.917 183 D CB 1.103 41.939 40.800 0.060 0.000 1.192 183 D HN 0.532 nan 8.370 nan 0.000 0.428 184 A N 1.769 124.630 122.820 0.068 0.000 2.450 184 A HA 0.301 4.621 4.320 0.000 0.000 0.255 184 A C 0.136 177.679 177.584 -0.068 0.000 1.096 184 A CA -0.371 51.663 52.037 -0.006 0.000 0.778 184 A CB -0.081 18.930 19.000 0.017 0.000 1.031 184 A HN 0.544 nan 8.150 nan 0.000 0.494 185 E N 2.327 122.453 120.200 -0.124 0.000 2.113 185 E HA 0.412 4.763 4.350 0.000 0.000 0.273 185 E C -1.328 175.144 176.600 -0.213 0.000 0.924 185 E CA -0.598 55.729 56.400 -0.122 0.000 0.764 185 E CB 1.044 30.688 29.700 -0.093 0.000 1.104 185 E HN 0.569 nan 8.360 nan 0.000 0.406 186 Y N 5.144 125.221 120.300 -0.372 0.000 2.341 186 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 186 Y C -1.338 174.433 175.900 -0.215 0.000 0.997 186 Y CA -0.725 57.105 58.100 -0.451 0.000 1.149 186 Y CB 0.505 38.627 38.460 -0.563 0.000 1.171 186 Y HN 0.589 nan 8.280 nan 0.000 0.494 190 N N 2.999 121.633 118.700 -0.111 0.000 2.756 190 N HA -0.258 4.482 4.740 0.000 0.000 0.248 190 N C -0.064 175.436 175.510 -0.017 0.000 1.062 190 N CA 1.234 54.254 53.050 -0.050 0.000 0.696 190 N CB -1.707 36.753 38.487 -0.046 0.000 0.946 190 N HN 0.735 nan 8.380 nan 0.000 0.548 191 Y N -0.123 120.096 120.300 -0.134 0.000 2.403 191 Y HA 0.084 4.634 4.550 0.000 0.000 0.291 191 Y C 0.309 176.162 175.900 -0.078 0.000 1.143 191 Y CA 0.961 58.993 58.100 -0.114 0.000 1.257 191 Y CB 0.374 38.760 38.460 -0.123 0.000 0.984 191 Y HN 0.305 nan 8.280 nan 0.000 0.550 192 L N 0.706 121.835 121.223 -0.157 0.000 2.505 192 L HA 0.289 4.629 4.340 0.000 0.000 0.266 192 L C -0.734 176.072 176.870 -0.107 0.000 0.954 192 L CA -0.543 54.175 54.840 -0.204 0.000 0.852 192 L CB 2.290 44.235 42.059 -0.189 0.000 1.282 192 L HN -0.008 nan 8.230 nan 0.000 0.403 193 T N -1.764 112.738 114.554 -0.086 0.000 3.504 193 T HA 0.291 4.641 4.350 0.000 0.000 0.286 193 T C -1.849 172.842 174.700 -0.014 0.000 1.530 193 T CA -1.097 60.973 62.100 -0.050 0.000 1.652 193 T CB 0.534 69.378 68.868 -0.039 0.000 0.895 193 T HN 0.412 nan 8.240 nan 0.000 0.674 194 P HA 0.229 nan 4.420 nan 0.000 0.256 194 P C -0.429 176.983 177.300 0.187 0.000 1.335 194 P CA -0.132 63.041 63.100 0.123 0.000 0.808 194 P CB 0.066 31.902 31.700 0.228 0.000 1.305 195 N N 0.178 118.932 118.700 0.089 0.000 2.672 195 N HA 0.130 4.870 4.740 0.000 0.000 0.295 195 N C -0.820 174.727 175.510 0.060 0.000 1.924 195 N CA -0.176 52.937 53.050 0.106 0.000 0.851 195 N CB 1.624 40.149 38.487 0.064 0.000 1.281 195 N HN -0.092 nan 8.380 nan 0.000 0.494 196 V N 1.087 121.032 119.914 0.052 0.000 2.488 196 V HA 0.228 4.348 4.120 0.000 0.000 0.277 196 V C 1.220 177.337 176.094 0.038 0.000 1.046 196 V CA -0.560 61.760 62.300 0.034 0.000 0.986 196 V CB 1.317 33.154 31.823 0.023 0.000 0.989 196 V HN 0.226 nan 8.190 nan 0.000 0.475 197 R N 3.871 124.391 120.500 0.034 0.000 2.623 197 R HA 0.074 4.414 4.340 0.000 0.000 0.271 197 R C 0.517 176.835 176.300 0.029 0.000 1.043 197 R CA -0.143 55.978 56.100 0.034 0.000 1.083 197 R CB 0.560 30.880 30.300 0.033 0.000 0.974 197 R HN 0.952 nan 8.270 nan 0.000 0.436 198 E N 2.342 122.559 120.200 0.028 0.000 2.390 198 E HA 0.011 4.361 4.350 0.000 0.000 0.261 198 E C -0.543 176.070 176.600 0.021 0.000 1.076 198 E CA -0.528 55.885 56.400 0.022 0.000 0.905 198 E CB 0.690 30.401 29.700 0.019 0.000 0.984 198 E HN 0.485 nan 8.360 nan 0.000 0.427 199 E N 1.949 122.158 120.200 0.015 0.000 2.465 199 E HA -0.069 4.281 4.350 0.000 0.000 0.260 199 E C -0.394 176.216 176.600 0.017 0.000 0.980 199 E CA -0.007 56.401 56.400 0.012 0.000 0.927 199 E CB 0.614 30.316 29.700 0.002 0.000 0.934 199 E HN 0.291 nan 8.360 nan 0.000 0.459 200 K N 3.091 123.508 120.400 0.027 0.000 2.336 200 K HA -0.102 4.218 4.320 0.000 0.000 0.262 200 K C 0.837 177.446 176.600 0.015 0.000 0.992 200 K CA -0.071 56.244 56.287 0.046 0.000 0.927 200 K CB 0.494 33.048 32.500 0.091 0.000 0.956 200 K HN 0.499 nan 8.250 nan 0.000 0.495 201 Q N 1.342 121.160 119.800 0.030 0.000 2.167 201 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 201 Q C -0.021 175.936 176.000 -0.073 0.000 0.970 201 Q CA 1.606 57.407 55.803 -0.003 0.000 0.855 201 Q CB 0.268 29.024 28.738 0.030 0.000 0.911 201 Q HN 0.418 nan 8.270 nan 0.000 0.438 202 K N -1.433 118.871 120.400 -0.159 0.000 2.509 202 K HA 0.441 4.761 4.320 0.000 0.000 0.266 202 K C -1.459 174.788 176.600 -0.588 0.000 0.987 202 K CA -0.625 55.429 56.287 -0.388 0.000 0.868 202 K CB 1.885 34.079 32.500 -0.510 0.000 1.421 202 K HN -0.055 nan 8.250 nan 0.000 0.444 203 S N 1.251 116.621 115.700 -0.549 0.000 2.508 203 S HA 0.364 4.834 4.470 0.000 0.000 0.284 203 S C -0.709 173.492 174.600 -0.666 0.000 1.192 203 S CA -0.443 57.497 58.200 -0.433 0.000 1.070 203 S CB 0.335 63.398 63.200 -0.229 0.000 1.004 203 S HN 0.548 nan 8.310 nan 0.000 0.493 204 Y N 2.488 122.684 120.300 -0.174 0.000 2.708 204 Y HA 0.374 4.924 4.550 0.000 0.000 0.287 204 Y C 0.860 176.460 175.900 -0.500 0.000 1.145 204 Y CA -0.452 57.444 58.100 -0.340 0.000 1.249 204 Y CB 0.082 38.372 38.460 -0.284 0.000 1.152 204 Y HN 0.541 nan 8.280 nan 0.000 0.532 205 K N 1.233 121.499 120.400 -0.222 0.000 2.419 205 K HA 0.113 4.433 4.320 0.000 0.000 0.282 205 K C -0.810 175.691 176.600 -0.166 0.000 1.056 205 K CA -0.016 56.201 56.287 -0.118 0.000 1.035 205 K CB 0.103 32.570 32.500 -0.055 0.000 0.921 205 K HN 0.046 nan 8.250 nan 0.000 0.472 206 F N 5.577 125.555 119.950 0.048 0.000 2.389 206 F HA 0.215 4.742 4.527 0.000 0.000 0.337 206 F C -1.244 174.570 175.800 0.024 0.000 1.112 206 F CA -1.874 56.150 58.000 0.040 0.000 1.192 206 F CB 0.297 39.321 39.000 0.040 0.000 1.185 206 F HN 0.486 nan 8.300 nan 0.000 0.552 207 P HA 0.145 nan 4.420 nan 0.000 0.276 207 P C -0.720 176.651 177.300 0.117 0.000 1.253 207 P CA -0.381 62.792 63.100 0.121 0.000 0.766 207 P CB 0.552 32.307 31.700 0.092 0.000 0.845 208 R N 1.914 122.464 120.500 0.084 0.000 2.566 208 R HA 0.204 4.544 4.340 0.000 0.000 0.273 208 R C 1.446 177.773 176.300 0.045 0.000 0.981 208 R CA 1.223 57.359 56.100 0.061 0.000 1.091 208 R CB -0.530 29.796 30.300 0.044 0.000 0.924 208 R HN 0.879 nan 8.270 nan 0.000 0.411 209 G N 1.356 110.173 108.800 0.028 0.000 2.194 209 G HA2 -0.297 3.664 3.960 0.000 0.000 0.236 209 G HA3 -0.297 3.664 3.960 0.000 0.000 0.236 209 G C 0.960 175.866 174.900 0.009 0.000 0.987 209 G CA 0.340 45.450 45.100 0.016 0.000 0.635 209 G HN 0.599 nan 8.290 nan 0.000 0.520 210 T N 1.248 115.811 114.554 0.016 0.000 2.720 210 T HA 0.043 4.393 4.350 0.000 0.000 0.268 210 T C 1.414 176.078 174.700 -0.061 0.000 1.037 210 T CA 1.822 63.920 62.100 -0.003 0.000 1.144 210 T CB -0.185 68.691 68.868 0.012 0.000 0.864 210 T HN 0.518 nan 8.240 nan 0.000 0.444 211 T N 2.498 117.000 114.554 -0.086 0.000 2.817 211 T HA 0.575 4.925 4.350 0.000 0.000 0.293 211 T C -0.000 174.668 174.700 -0.053 0.000 0.964 211 T CA -0.661 61.382 62.100 -0.095 0.000 1.085 211 T CB 1.120 69.921 68.868 -0.111 0.000 0.921 211 T HN 0.285 nan 8.240 nan 0.000 0.502 212 A N 3.665 126.456 122.820 -0.047 0.000 2.362 212 A HA 0.568 4.888 4.320 0.000 0.000 0.276 212 A C 0.013 177.580 177.584 -0.028 0.000 1.153 212 A CA -0.523 51.496 52.037 -0.030 0.000 0.813 212 A CB 0.131 19.116 19.000 -0.026 0.000 1.081 212 A HN 0.693 nan 8.150 nan 0.000 0.507 213 V N 4.373 124.275 119.914 -0.020 0.000 2.547 213 V HA 0.265 4.385 4.120 0.000 0.000 0.299 213 V C 0.998 177.084 176.094 -0.013 0.000 1.040 213 V CA -0.322 61.967 62.300 -0.017 0.000 0.913 213 V CB 1.495 33.309 31.823 -0.014 0.000 0.992 213 V HN 0.951 nan 8.190 nan 0.000 0.449 214 L N 2.284 123.500 121.223 -0.012 0.000 2.221 214 L HA 0.323 4.663 4.340 0.000 0.000 0.202 214 L C 0.964 177.829 176.870 -0.007 0.000 1.074 214 L CA 0.894 55.728 54.840 -0.009 0.000 0.795 214 L CB 0.185 42.239 42.059 -0.009 0.000 0.960 214 L HN 0.641 nan 8.230 nan 0.000 0.458 215 K N -0.418 119.977 120.400 -0.007 0.000 2.522 215 K HA 0.439 4.759 4.320 0.000 0.000 0.275 215 K C -1.448 175.149 176.600 -0.005 0.000 1.006 215 K CA -0.628 55.656 56.287 -0.005 0.000 0.890 215 K CB 2.610 35.107 32.500 -0.005 0.000 1.475 215 K HN -0.124 nan 8.250 nan 0.000 0.441 216 E N 0.565 120.763 120.200 -0.004 0.000 2.390 216 E HA 0.480 4.830 4.350 0.000 0.000 0.280 216 E C -2.085 174.514 176.600 -0.002 0.000 0.992 216 E CA -0.627 55.771 56.400 -0.003 0.000 0.790 216 E CB 1.878 31.576 29.700 -0.002 0.000 1.248 216 E HN 0.736 nan 8.360 nan 0.000 0.447 217 S N 1.986 117.686 115.700 -0.001 0.000 2.611 217 S HA 0.481 4.951 4.470 0.000 0.000 0.270 217 S C -1.057 173.543 174.600 0.000 0.000 1.131 217 S CA -0.915 57.285 58.200 -0.000 0.000 0.826 217 S CB 0.362 63.562 63.200 -0.001 0.000 1.095 217 S HN 0.457 nan 8.310 nan 0.000 0.461 218 I N 1.333 121.903 120.570 0.001 0.000 2.566 218 I HA 0.564 4.734 4.170 0.000 0.000 0.303 218 I C -0.538 175.580 176.117 0.001 0.000 0.983 218 I CA -1.138 60.163 61.300 0.002 0.000 1.235 218 I CB 1.787 39.788 38.000 0.002 0.000 1.386 218 I HN 0.522 nan 8.210 nan 0.000 0.494 219 V N 3.520 123.435 119.914 0.002 0.000 2.630 219 V HA 0.266 4.386 4.120 0.000 0.000 0.305 219 V C -0.184 175.912 176.094 0.002 0.000 1.046 219 V CA -0.826 61.475 62.300 0.002 0.000 0.934 219 V CB 1.741 33.565 31.823 0.002 0.000 1.003 219 V HN 0.698 nan 8.190 nan 0.000 0.451 220 N N 2.298 120.999 118.700 0.002 0.000 2.439 220 N HA 0.386 5.126 4.740 0.000 0.000 0.249 220 N C 0.089 175.600 175.510 0.002 0.000 1.003 220 N CA -0.258 52.793 53.050 0.002 0.000 0.942 220 N CB 1.097 39.585 38.487 0.001 0.000 1.115 220 N HN 0.520 nan 8.380 nan 0.000 0.505 221 I N 1.618 122.190 120.570 0.002 0.000 3.339 221 I HA 0.189 4.359 4.170 0.000 0.000 0.285 221 I C 0.271 176.389 176.117 0.002 0.000 1.201 221 I CA 0.120 61.422 61.300 0.003 0.000 1.434 221 I CB -0.198 37.804 38.000 0.003 0.000 1.152 221 I HN 0.494 nan 8.210 nan 0.000 0.443 222 C N 4.005 123.306 119.300 0.002 0.000 2.629 222 C HA 0.114 4.574 4.460 0.000 0.000 0.410 222 C C 0.902 175.893 174.990 0.002 0.000 1.339 222 C CA -1.142 57.877 59.018 0.002 0.000 1.810 222 C CB -1.463 26.278 27.740 0.002 0.000 2.549 222 C HN 0.486 nan 8.230 nan 0.000 0.589 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683