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 1yit_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N 1.069 121.234 120.200 -0.059 0.000 2.354 2 E HA 0.563 4.913 4.350 -0.000 0.000 0.269 2 E C -0.413 176.158 176.600 -0.048 0.000 1.036 2 E CA -0.167 56.198 56.400 -0.058 0.000 0.876 2 E CB 1.366 31.014 29.700 -0.088 0.000 1.009 2 E HN 0.596 nan 8.360 nan 0.000 0.416 3 A N 4.313 127.116 122.820 -0.029 0.000 2.561 3 A HA -0.058 4.262 4.320 -0.000 0.000 0.234 3 A C 0.855 178.425 177.584 -0.024 0.000 1.055 3 A CA 0.221 52.248 52.037 -0.017 0.000 0.756 3 A CB 0.237 19.231 19.000 -0.010 0.000 0.986 3 A HN 0.874 nan 8.150 nan 0.000 0.505 4 L N 1.827 123.044 121.223 -0.010 0.000 2.307 4 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 4 L C 1.771 178.643 176.870 0.003 0.000 1.099 4 L CA 1.034 55.871 54.840 -0.005 0.000 0.816 4 L CB -0.219 41.848 42.059 0.013 0.000 0.952 4 L HN 1.241 nan 8.230 nan 0.000 0.455 5 G N 0.615 109.418 108.800 0.006 0.000 2.182 5 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.248 5 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.248 5 G C 0.029 174.939 174.900 0.017 0.000 1.042 5 G CA 0.207 45.312 45.100 0.009 0.000 0.775 5 G HN 0.700 nan 8.290 nan 0.000 0.501 6 A N -0.804 122.029 122.820 0.021 0.000 2.585 6 A HA 0.575 4.895 4.320 -0.000 0.000 0.299 6 A C -1.119 176.482 177.584 0.028 0.000 1.047 6 A CA -0.456 51.597 52.037 0.028 0.000 0.723 6 A CB 0.972 19.996 19.000 0.039 0.000 1.275 6 A HN 0.156 nan 8.150 nan 0.000 0.408 7 D N 1.445 121.862 120.400 0.027 0.000 2.249 7 D HA 0.477 5.117 4.640 -0.000 0.000 0.246 7 D C -0.342 175.977 176.300 0.031 0.000 1.114 7 D CA 0.325 54.340 54.000 0.026 0.000 0.854 7 D CB 1.786 42.599 40.800 0.022 0.000 1.132 7 D HN 0.283 nan 8.370 nan 0.000 0.461 8 V N 2.314 122.245 119.914 0.029 0.000 2.483 8 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 8 V C 0.593 176.699 176.094 0.019 0.000 1.035 8 V CA -0.638 61.679 62.300 0.028 0.000 0.896 8 V CB 1.979 33.817 31.823 0.024 0.000 0.986 8 V HN 0.438 nan 8.190 nan 0.000 0.447 9 T N 4.207 118.773 114.554 0.019 0.000 2.910 9 T HA 0.271 4.621 4.350 -0.000 0.000 0.323 9 T C -0.047 174.653 174.700 0.001 0.000 1.091 9 T CA -0.326 61.781 62.100 0.012 0.000 0.960 9 T CB 0.405 69.283 68.868 0.017 0.000 1.024 9 T HN 0.703 nan 8.240 nan 0.000 0.509 10 Q N 1.553 121.343 119.800 -0.017 0.000 2.320 10 Q HA 0.218 4.558 4.340 -0.000 0.000 0.311 10 Q C 1.373 177.355 176.000 -0.030 0.000 1.083 10 Q CA 0.428 56.208 55.803 -0.040 0.000 1.001 10 Q CB 0.220 28.908 28.738 -0.084 0.000 1.074 10 Q HN 0.812 nan 8.270 nan 0.000 0.379 11 G N 2.842 111.626 108.800 -0.026 0.000 3.126 11 G HA2 0.268 4.228 3.960 -0.000 0.000 0.224 11 G HA3 0.268 4.228 3.960 -0.000 0.000 0.224 11 G C -0.087 174.797 174.900 -0.026 0.000 1.142 11 G CA -0.129 44.961 45.100 -0.016 0.000 0.759 11 G HN 0.397 nan 8.290 nan 0.000 0.550 12 L N -0.234 120.963 121.223 -0.044 0.000 2.303 12 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 12 L C -0.476 176.360 176.870 -0.057 0.000 1.011 12 L CA -0.947 53.865 54.840 -0.047 0.000 0.818 12 L CB 2.219 44.246 42.059 -0.053 0.000 1.326 12 L HN -0.033 nan 8.230 nan 0.000 0.435 13 E N 0.295 120.469 120.200 -0.043 0.000 2.393 13 E HA 0.243 4.593 4.350 -0.000 0.000 0.273 13 E C -1.370 175.213 176.600 -0.028 0.000 0.918 13 E CA -1.064 55.313 56.400 -0.039 0.000 0.773 13 E CB 3.039 32.727 29.700 -0.020 0.000 1.275 13 E HN 0.348 nan 8.360 nan 0.000 0.451 14 K N 0.319 120.708 120.400 -0.018 0.000 2.491 14 K HA 0.046 4.366 4.320 -0.000 0.000 0.279 14 K C 0.665 177.264 176.600 -0.003 0.000 1.026 14 K CA 1.489 57.774 56.287 -0.004 0.000 1.070 14 K CB -0.167 32.344 32.500 0.017 0.000 0.887 14 K HN 0.756 nan 8.250 nan 0.000 0.481 15 G N 2.226 111.023 108.800 -0.005 0.000 2.238 15 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 15 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 15 G C -0.056 174.838 174.900 -0.009 0.000 0.996 15 G CA 0.051 45.148 45.100 -0.005 0.000 0.632 15 G HN 0.642 nan 8.290 nan 0.000 0.503 16 S N 0.620 116.312 115.700 -0.014 0.000 2.568 16 S HA 0.524 4.994 4.470 -0.000 0.000 0.282 16 S C 0.460 175.050 174.600 -0.018 0.000 1.338 16 S CA 0.090 58.280 58.200 -0.016 0.000 1.045 16 S CB 0.805 63.991 63.200 -0.022 0.000 0.873 16 S HN 0.419 nan 8.310 nan 0.000 0.516 17 L N 4.545 125.759 121.223 -0.016 0.000 2.280 17 L HA 0.567 4.907 4.340 -0.000 0.000 0.287 17 L C 0.098 176.957 176.870 -0.019 0.000 1.023 17 L CA -0.392 54.438 54.840 -0.016 0.000 0.819 17 L CB 0.375 42.427 42.059 -0.012 0.000 1.212 17 L HN 0.616 nan 8.230 nan 0.000 0.420 18 I N -1.121 119.434 120.570 -0.025 0.000 3.264 18 I HA 0.626 4.796 4.170 -0.000 0.000 0.309 18 I C -0.116 175.983 176.117 -0.030 0.000 1.099 18 I CA -0.729 60.552 61.300 -0.030 0.000 0.989 18 I CB 2.122 40.097 38.000 -0.042 0.000 1.250 18 I HN 0.225 nan 8.210 nan 0.000 0.478 19 T N 1.439 115.973 114.554 -0.033 0.000 2.882 19 T HA 0.182 4.532 4.350 -0.000 0.000 0.287 19 T C -0.488 174.188 174.700 -0.040 0.000 0.992 19 T CA -0.231 61.851 62.100 -0.030 0.000 1.076 19 T CB 0.869 69.722 68.868 -0.024 0.000 0.961 19 T HN 0.664 nan 8.240 nan 0.000 0.490 20 C N 4.387 123.666 119.300 -0.035 0.000 2.168 20 C HA 0.626 5.086 4.460 -0.000 0.000 0.333 20 C C 1.242 176.209 174.990 -0.037 0.000 1.106 20 C CA -0.985 58.008 59.018 -0.041 0.000 1.574 20 C CB -2.266 25.453 27.740 -0.036 0.000 2.055 20 C HN 0.955 nan 8.230 nan 0.000 0.473 21 A N 5.354 128.148 122.820 -0.045 0.000 3.046 21 A HA 0.446 4.766 4.320 -0.000 0.000 0.259 21 A C 0.192 177.756 177.584 -0.032 0.000 1.843 21 A CA 0.362 52.377 52.037 -0.037 0.000 1.451 21 A CB -0.657 18.317 19.000 -0.044 0.000 1.025 21 A HN 1.019 nan 8.150 nan 0.000 0.625 22 D N -1.662 118.722 120.400 -0.027 0.000 2.792 22 D HA 0.071 4.711 4.640 -0.000 0.000 0.335 22 D C -0.191 176.098 176.300 -0.019 0.000 1.353 22 D CA -0.282 53.704 54.000 -0.023 0.000 0.839 22 D CB -0.082 40.700 40.800 -0.030 0.000 1.396 22 D HN 0.025 nan 8.370 nan 0.000 0.479 23 N N -1.121 117.570 118.700 -0.016 0.000 2.235 23 N HA 0.002 4.742 4.740 -0.000 0.000 0.209 23 N C 0.941 176.443 175.510 -0.014 0.000 1.122 23 N CA 0.558 53.601 53.050 -0.013 0.000 0.845 23 N CB -0.265 38.216 38.487 -0.010 0.000 1.004 23 N HN 0.558 nan 8.380 nan 0.000 0.499 24 T N -3.385 111.158 114.554 -0.018 0.000 2.946 24 T HA 0.067 4.417 4.350 -0.000 0.000 0.271 24 T C 1.534 176.224 174.700 -0.016 0.000 1.104 24 T CA 1.346 63.435 62.100 -0.018 0.000 1.114 24 T CB -0.543 68.311 68.868 -0.023 0.000 0.867 24 T HN 0.452 nan 8.240 nan 0.000 0.513 25 G N 0.522 109.313 108.800 -0.015 0.000 2.179 25 G HA2 0.081 4.041 3.960 -0.000 0.000 0.220 25 G HA3 0.081 4.041 3.960 -0.000 0.000 0.220 25 G C 0.123 175.015 174.900 -0.014 0.000 0.990 25 G CA -0.230 44.862 45.100 -0.013 0.000 0.646 25 G HN 1.236 nan 8.290 nan 0.000 0.517 26 A N 0.196 123.006 122.820 -0.017 0.000 2.249 26 A HA 0.815 5.135 4.320 -0.000 0.000 0.314 26 A C 1.087 178.660 177.584 -0.019 0.000 1.290 26 A CA 0.111 52.136 52.037 -0.019 0.000 0.893 26 A CB 0.530 19.516 19.000 -0.024 0.000 1.165 26 A HN 0.352 nan 8.150 nan 0.000 0.530 27 R N 1.299 121.789 120.500 -0.016 0.000 2.074 27 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 27 R C 0.495 176.785 176.300 -0.017 0.000 1.137 27 R CA 0.770 56.861 56.100 -0.015 0.000 0.998 27 R CB 0.228 30.521 30.300 -0.011 0.000 0.895 27 R HN 0.823 nan 8.270 nan 0.000 0.442 28 E N 1.037 121.227 120.200 -0.017 0.000 2.199 28 E HA 0.375 4.725 4.350 -0.000 0.000 0.269 28 E C -1.261 175.327 176.600 -0.021 0.000 0.899 28 E CA -0.399 55.990 56.400 -0.018 0.000 0.772 28 E CB 1.284 30.976 29.700 -0.014 0.000 1.155 28 E HN 0.007 nan 8.360 nan 0.000 0.408 29 L N 3.658 124.866 121.223 -0.025 0.000 2.342 29 L HA 0.518 4.858 4.340 -0.000 0.000 0.271 29 L C -0.315 176.540 176.870 -0.025 0.000 1.008 29 L CA -0.958 53.866 54.840 -0.028 0.000 0.818 29 L CB 1.911 43.948 42.059 -0.037 0.000 1.296 29 L HN 0.478 nan 8.230 nan 0.000 0.427 30 K N 2.304 122.691 120.400 -0.022 0.000 2.394 30 K HA 0.444 4.764 4.320 -0.000 0.000 0.260 30 K C -1.052 175.536 176.600 -0.019 0.000 0.967 30 K CA -0.596 55.680 56.287 -0.018 0.000 0.855 30 K CB 1.734 34.226 32.500 -0.013 0.000 1.101 30 K HN 0.357 nan 8.250 nan 0.000 0.433 31 V N 6.566 126.467 119.914 -0.022 0.000 2.673 31 V HA -0.001 4.119 4.120 -0.000 0.000 0.303 31 V C 1.273 177.361 176.094 -0.011 0.000 1.046 31 V CA 0.546 62.833 62.300 -0.022 0.000 1.126 31 V CB 0.773 32.578 31.823 -0.029 0.000 0.934 31 V HN 0.855 nan 8.190 nan 0.000 0.487 32 I N 1.790 122.357 120.570 -0.004 0.000 3.673 32 I HA 0.156 4.326 4.170 -0.000 0.000 0.281 32 I C 0.797 176.925 176.117 0.019 0.000 1.182 32 I CA 0.579 61.883 61.300 0.007 0.000 1.391 32 I CB 0.862 38.866 38.000 0.007 0.000 1.383 32 I HN 0.622 nan 8.210 nan 0.000 0.456 33 S N -0.419 115.295 115.700 0.024 0.000 2.638 33 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 33 S C -0.934 173.696 174.600 0.050 0.000 1.157 33 S CA -0.474 57.755 58.200 0.048 0.000 0.826 33 S CB 3.029 66.265 63.200 0.059 0.000 1.139 33 S HN -0.172 nan 8.310 nan 0.000 0.474 34 V N 2.147 122.110 119.914 0.082 0.000 2.444 34 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 34 V C -0.391 175.797 176.094 0.156 0.000 1.022 34 V CA -0.690 61.659 62.300 0.081 0.000 0.850 34 V CB 1.110 32.922 31.823 -0.018 0.000 0.992 34 V HN 0.950 nan 8.190 nan 0.000 0.426 35 H N 3.736 122.845 119.070 0.065 0.000 3.034 35 H HA 0.358 4.914 4.556 0.000 0.000 0.324 35 H C 1.254 176.647 175.328 0.108 0.000 1.015 35 H CA 1.730 57.824 56.048 0.077 0.000 1.429 35 H CB 0.596 30.398 29.762 0.066 0.000 1.429 35 H HN 1.102 nan 8.280 nan 0.000 0.585 36 G N 3.930 112.516 108.800 -0.356 0.000 2.273 36 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 36 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 36 G C -0.587 174.330 174.900 0.028 0.000 1.047 36 G CA 0.599 45.584 45.100 -0.192 0.000 0.869 36 G HN 0.758 nan 8.290 nan 0.000 0.502 37 Y N 0.982 121.239 120.300 -0.072 0.000 2.361 37 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 37 Y C 0.011 175.894 175.900 -0.029 0.000 0.965 37 Y CA -0.957 57.124 58.100 -0.031 0.000 1.091 37 Y CB 1.943 40.399 38.460 -0.007 0.000 1.182 37 Y HN 0.644 nan 8.280 nan 0.000 0.450 38 S N 3.816 119.045 115.700 -0.784 0.000 2.561 38 S HA 0.803 5.273 4.470 -0.000 0.000 0.303 38 S C 0.061 174.110 174.600 -0.919 0.000 1.110 38 S CA -0.205 57.623 58.200 -0.621 0.000 1.034 38 S CB 1.464 64.485 63.200 -0.299 0.000 1.010 38 S HN 1.006 nan 8.310 nan 0.000 0.482 39 G N 1.126 109.527 108.800 -0.665 0.000 3.229 39 G HA2 0.607 4.567 3.960 -0.000 0.000 0.165 39 G HA3 0.607 4.567 3.960 -0.000 0.000 0.165 39 G C -0.192 174.612 174.900 -0.159 0.000 1.753 39 G CA 0.009 44.890 45.100 -0.365 0.000 1.054 39 G HN 1.082 nan 8.290 nan 0.000 0.544 40 T N -1.286 113.235 114.554 -0.055 0.000 2.942 40 T HA 0.372 4.722 4.350 -0.000 0.000 0.327 40 T C -0.851 173.844 174.700 -0.009 0.000 1.360 40 T CA -0.633 61.448 62.100 -0.032 0.000 1.055 40 T CB 1.396 70.256 68.868 -0.013 0.000 1.261 40 T HN 0.570 nan 8.240 nan 0.000 0.485 41 K N 3.107 123.501 120.400 -0.010 0.000 2.513 41 K HA -0.107 4.213 4.320 -0.000 0.000 0.275 41 K C 0.573 177.178 176.600 0.008 0.000 1.025 41 K CA 1.098 57.383 56.287 -0.002 0.000 1.125 41 K CB -0.028 32.469 32.500 -0.004 0.000 0.843 41 K HN 0.703 nan 8.250 nan 0.000 0.486 42 N N 0.857 119.564 118.700 0.012 0.000 2.924 42 N HA -0.233 4.507 4.740 -0.000 0.000 0.210 42 N C -0.256 175.270 175.510 0.027 0.000 0.902 42 N CA 1.319 54.379 53.050 0.017 0.000 1.061 42 N CB -0.866 37.629 38.487 0.013 0.000 0.985 42 N HN 0.760 nan 8.380 nan 0.000 0.600 43 R N 2.274 122.795 120.500 0.036 0.000 2.421 43 R HA 0.211 4.551 4.340 -0.000 0.000 0.305 43 R C 0.218 176.561 176.300 0.073 0.000 1.039 43 R CA -0.098 56.036 56.100 0.056 0.000 1.003 43 R CB 0.220 30.566 30.300 0.076 0.000 0.959 43 R HN 0.148 nan 8.270 nan 0.000 0.427 44 L N 7.797 129.057 121.223 0.061 0.000 2.361 44 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 44 L C -1.611 175.309 176.870 0.083 0.000 1.113 44 L CA -2.018 52.856 54.840 0.057 0.000 0.849 44 L CB 0.517 42.594 42.059 0.030 0.000 1.155 44 L HN 0.524 nan 8.230 nan 0.000 0.452 45 P HA -0.031 nan 4.420 nan 0.000 0.258 45 P C -0.838 176.412 177.300 -0.083 0.000 1.172 45 P CA 0.189 63.395 63.100 0.176 0.000 0.762 45 P CB 0.219 32.061 31.700 0.237 0.000 0.764 46 K N 2.466 122.678 120.400 -0.314 0.000 2.098 46 K HA 0.833 5.153 4.320 -0.000 0.000 0.258 46 K C -0.714 175.649 176.600 -0.394 0.000 0.973 46 K CA -1.123 54.983 56.287 -0.301 0.000 0.898 46 K CB 1.658 34.033 32.500 -0.208 0.000 1.057 46 K HN 0.393 nan 8.250 nan 0.000 0.447 47 A N 0.923 123.614 122.820 -0.215 0.000 2.547 47 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 47 A C -0.826 176.698 177.584 -0.101 0.000 1.056 47 A CA -0.294 51.643 52.037 -0.166 0.000 0.688 47 A CB 1.958 20.883 19.000 -0.126 0.000 1.282 47 A HN 0.929 nan 8.150 nan 0.000 0.400 48 G N -0.305 108.450 108.800 -0.075 0.000 2.870 48 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 48 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 48 G C -0.789 174.088 174.900 -0.038 0.000 1.324 48 G CA -0.908 44.162 45.100 -0.050 0.000 0.808 48 G HN 0.877 nan 8.290 nan 0.000 0.535 49 L N 0.696 121.899 121.223 -0.034 0.000 2.573 49 L HA 0.242 4.582 4.340 -0.000 0.000 0.290 49 L C 1.737 178.620 176.870 0.022 0.000 1.247 49 L CA 1.908 56.729 54.840 -0.033 0.000 0.876 49 L CB 0.476 42.521 42.059 -0.023 0.000 1.123 49 L HN 1.499 nan 8.230 nan 0.000 0.505 50 G N 1.956 110.792 108.800 0.061 0.000 2.168 50 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 50 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 50 G C 0.049 175.084 174.900 0.224 0.000 0.977 50 G CA 0.127 45.333 45.100 0.177 0.000 0.659 50 G HN 0.670 nan 8.290 nan 0.000 0.533 51 D N 0.005 120.471 120.400 0.109 0.000 2.193 51 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 51 D C 0.241 176.568 176.300 0.045 0.000 1.034 51 D CA -0.223 53.837 54.000 0.099 0.000 0.902 51 D CB 1.420 42.234 40.800 0.024 0.000 1.182 51 D HN 0.269 nan 8.370 nan 0.000 0.436 52 K N 2.672 123.124 120.400 0.086 0.000 2.281 52 K HA 0.390 4.710 4.320 -0.000 0.000 0.272 52 K C -0.262 176.347 176.600 0.016 0.000 1.048 52 K CA -0.500 55.764 56.287 -0.038 0.000 0.898 52 K CB 0.368 32.848 32.500 -0.034 0.000 1.128 52 K HN 0.468 nan 8.250 nan 0.000 0.460 53 I N -0.027 120.519 120.570 -0.041 0.000 2.863 53 I HA 0.504 4.674 4.170 -0.000 0.000 0.311 53 I C -0.414 175.693 176.117 -0.017 0.000 1.026 53 I CA -0.821 60.474 61.300 -0.009 0.000 1.077 53 I CB 2.156 40.135 38.000 -0.034 0.000 1.262 53 I HN 0.290 nan 8.210 nan 0.000 0.461 54 T N 2.956 117.515 114.554 0.008 0.000 2.928 54 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 54 T C -0.219 174.474 174.700 -0.012 0.000 1.008 54 T CA -0.383 61.718 62.100 0.003 0.000 1.057 54 T CB 1.872 70.755 68.868 0.025 0.000 1.018 54 T HN 0.480 nan 8.240 nan 0.000 0.493 55 V N 1.321 121.224 119.914 -0.018 0.000 3.147 55 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 55 V C -0.585 175.498 176.094 -0.017 0.000 1.209 55 V CA -1.131 61.156 62.300 -0.022 0.000 1.023 55 V CB 2.454 34.256 31.823 -0.035 0.000 1.059 55 V HN 1.017 nan 8.190 nan 0.000 0.435 56 S N 0.710 116.400 115.700 -0.016 0.000 2.513 56 S HA 0.761 5.231 4.470 -0.000 0.000 0.299 56 S C -0.917 173.674 174.600 -0.016 0.000 1.087 56 S CA -0.692 57.500 58.200 -0.013 0.000 1.012 56 S CB 1.791 64.986 63.200 -0.009 0.000 1.044 56 S HN 0.604 nan 8.310 nan 0.000 0.485 57 V N 4.213 124.118 119.914 -0.015 0.000 2.405 57 V HA 0.206 4.326 4.120 -0.000 0.000 0.264 57 V C 1.148 177.234 176.094 -0.013 0.000 1.048 57 V CA -0.036 62.254 62.300 -0.016 0.000 0.966 57 V CB 0.207 32.021 31.823 -0.016 0.000 1.015 57 V HN 1.140 nan 8.190 nan 0.000 0.477 58 T N 4.026 118.572 114.554 -0.013 0.000 2.852 58 T HA 0.095 4.445 4.350 -0.000 0.000 0.256 58 T C 0.674 175.369 174.700 -0.010 0.000 1.038 58 T CA 0.896 62.990 62.100 -0.011 0.000 1.141 58 T CB 0.130 68.991 68.868 -0.011 0.000 0.869 58 T HN 0.532 nan 8.240 nan 0.000 0.439 59 K N -0.010 120.383 120.400 -0.011 0.000 2.395 59 K HA 0.624 4.944 4.320 -0.000 0.000 0.247 59 K C -0.188 176.406 176.600 -0.011 0.000 0.973 59 K CA -0.690 55.591 56.287 -0.010 0.000 0.828 59 K CB 2.494 34.988 32.500 -0.009 0.000 1.272 59 K HN 0.350 nan 8.250 nan 0.000 0.439 60 G N 0.033 108.828 108.800 -0.009 0.000 2.315 60 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.296 60 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.296 60 G C -0.855 174.040 174.900 -0.008 0.000 1.289 60 G CA -0.701 44.393 45.100 -0.009 0.000 0.996 60 G HN 0.637 nan 8.290 nan 0.000 0.487 61 T N -0.261 114.288 114.554 -0.008 0.000 2.928 61 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 61 T C -1.056 173.640 174.700 -0.007 0.000 1.035 61 T CA -0.066 62.030 62.100 -0.007 0.000 1.145 61 T CB 1.389 70.252 68.868 -0.007 0.000 0.963 61 T HN 0.281 nan 8.240 nan 0.000 0.545 62 P HA -0.208 nan 4.420 nan 0.000 0.218 62 P C 1.578 178.875 177.300 -0.006 0.000 1.150 62 P CA 1.166 64.263 63.100 -0.005 0.000 0.841 62 P CB 0.085 31.782 31.700 -0.005 0.000 0.784 63 E N -1.070 119.126 120.200 -0.006 0.000 2.051 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 63 E C 1.864 178.460 176.600 -0.008 0.000 0.991 63 E CA 1.277 57.673 56.400 -0.007 0.000 0.799 63 E CB -0.947 28.749 29.700 -0.007 0.000 0.748 63 E HN 0.307 nan 8.360 nan 0.000 0.449 64 M N 0.552 120.146 119.600 -0.009 0.000 2.388 64 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 64 M C 0.987 177.280 176.300 -0.011 0.000 1.088 64 M CA 0.390 55.683 55.300 -0.011 0.000 1.134 64 M CB -0.379 32.213 32.600 -0.013 0.000 1.384 64 M HN -0.076 nan 8.290 nan 0.000 0.447 65 R N 0.965 121.460 120.500 -0.009 0.000 2.697 65 R HA -0.017 4.323 4.340 -0.000 0.000 0.265 65 R C 0.601 176.896 176.300 -0.008 0.000 1.009 65 R CA 0.307 56.401 56.100 -0.009 0.000 1.099 65 R CB 0.297 30.592 30.300 -0.007 0.000 0.965 65 R HN 0.299 nan 8.270 nan 0.000 0.428 66 R N -0.446 120.049 120.500 -0.008 0.000 3.977 66 R HA -0.241 4.099 4.340 -0.000 0.000 0.428 66 R C -0.345 175.951 176.300 -0.007 0.000 1.079 66 R CA 1.298 57.395 56.100 -0.007 0.000 1.269 66 R CB -1.085 29.212 30.300 -0.005 0.000 1.856 66 R HN 0.703 nan 8.270 nan 0.000 0.551 67 Q N 0.637 120.431 119.800 -0.009 0.000 2.306 67 Q HA 0.402 4.742 4.340 -0.000 0.000 0.241 67 Q C -0.271 175.723 176.000 -0.010 0.000 0.948 67 Q CA -0.160 55.637 55.803 -0.009 0.000 0.886 67 Q CB 1.760 30.491 28.738 -0.011 0.000 1.227 67 Q HN -0.082 nan 8.270 nan 0.000 0.457 68 V N 4.556 124.465 119.914 -0.009 0.000 2.275 68 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 68 V C -0.346 175.741 176.094 -0.012 0.000 1.028 68 V CA -0.180 62.114 62.300 -0.009 0.000 0.810 68 V CB 0.225 32.046 31.823 -0.003 0.000 1.043 68 V HN 0.539 nan 8.190 nan 0.000 0.453 69 L N 3.104 124.316 121.223 -0.019 0.000 2.271 69 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 69 L C 0.110 176.959 176.870 -0.035 0.000 1.013 69 L CA -0.943 53.881 54.840 -0.027 0.000 0.820 69 L CB 1.861 43.901 42.059 -0.032 0.000 1.352 69 L HN 0.389 nan 8.230 nan 0.000 0.443 70 E N 0.021 120.192 120.200 -0.048 0.000 2.250 70 E HA 0.741 5.091 4.350 -0.000 0.000 0.269 70 E C -0.873 175.668 176.600 -0.099 0.000 1.018 70 E CA -0.615 55.745 56.400 -0.068 0.000 0.873 70 E CB 2.138 31.791 29.700 -0.079 0.000 1.134 70 E HN 0.635 nan 8.360 nan 0.000 0.403 71 A N 1.218 123.961 122.820 -0.128 0.000 2.588 71 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 71 A C -1.466 175.970 177.584 -0.247 0.000 1.136 71 A CA -0.602 51.335 52.037 -0.166 0.000 0.681 71 A CB 1.498 20.425 19.000 -0.121 0.000 1.282 71 A HN 0.302 nan 8.150 nan 0.000 0.421 72 V N 0.418 120.152 119.914 -0.300 0.000 2.656 72 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 72 V C -0.385 175.564 176.094 -0.241 0.000 1.051 72 V CA -0.663 61.393 62.300 -0.406 0.000 0.893 72 V CB 1.766 33.141 31.823 -0.746 0.000 0.999 72 V HN 0.698 nan 8.190 nan 0.000 0.426 73 V N 5.523 125.333 119.914 -0.174 0.000 2.415 73 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 73 V C 0.925 176.938 176.094 -0.135 0.000 1.042 73 V CA 0.297 62.518 62.300 -0.131 0.000 1.000 73 V CB 1.081 32.847 31.823 -0.095 0.000 1.015 73 V HN 0.748 nan 8.190 nan 0.000 0.478 74 V N 5.391 125.204 119.914 -0.170 0.000 3.125 74 V HA 0.233 4.353 4.120 -0.000 0.000 0.249 74 V C 0.865 176.723 176.094 -0.393 0.000 1.113 74 V CA 0.942 63.123 62.300 -0.199 0.000 1.106 74 V CB -0.091 31.639 31.823 -0.155 0.000 0.768 74 V HN 0.836 nan 8.190 nan 0.000 0.468 75 R N 0.254 120.495 120.500 -0.430 0.000 2.604 75 R HA 0.575 4.915 4.340 -0.000 0.000 0.270 75 R C -1.311 174.766 176.300 -0.371 0.000 1.052 75 R CA -0.485 55.167 56.100 -0.747 0.000 0.902 75 R CB 2.126 32.013 30.300 -0.688 0.000 1.233 75 R HN 0.413 nan 8.270 nan 0.000 0.455 76 Q N 1.343 120.979 119.800 -0.274 0.000 2.416 76 Q HA 0.478 4.818 4.340 -0.000 0.000 0.281 76 Q C -0.239 175.825 176.000 0.108 0.000 1.067 76 Q CA -1.104 54.671 55.803 -0.046 0.000 0.809 76 Q CB 2.440 31.158 28.738 -0.033 0.000 1.418 76 Q HN 0.438 nan 8.270 nan 0.000 0.411 77 R N 0.316 120.866 120.500 0.083 0.000 2.093 77 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 77 R C 0.214 176.569 176.300 0.092 0.000 1.101 77 R CA 0.630 56.793 56.100 0.104 0.000 0.979 77 R CB -0.006 30.329 30.300 0.060 0.000 0.877 77 R HN 0.444 nan 8.270 nan 0.000 0.441 78 K N 2.077 122.516 120.400 0.065 0.000 2.401 78 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 78 K C -2.451 174.194 176.600 0.075 0.000 1.018 78 K CA -1.773 54.545 56.287 0.052 0.000 0.981 78 K CB 0.552 33.070 32.500 0.031 0.000 0.933 78 K HN -0.211 nan 8.250 nan 0.000 0.477 79 P HA 0.112 nan 4.420 nan 0.000 0.270 79 P C -0.759 176.579 177.300 0.063 0.000 1.223 79 P CA -0.083 63.053 63.100 0.061 0.000 0.785 79 P CB 0.381 32.100 31.700 0.032 0.000 0.923 80 I N -1.975 118.639 120.570 0.073 0.000 2.785 80 I HA 0.693 4.863 4.170 -0.000 0.000 0.302 80 I C -0.554 175.591 176.117 0.047 0.000 1.069 80 I CA -1.512 59.827 61.300 0.065 0.000 1.045 80 I CB 2.827 40.883 38.000 0.093 0.000 1.236 80 I HN 0.116 nan 8.210 nan 0.000 0.429 81 R N 3.515 124.037 120.500 0.037 0.000 2.460 81 R HA 0.590 4.930 4.340 -0.000 0.000 0.303 81 R C -0.859 175.457 176.300 0.027 0.000 0.968 81 R CA -0.650 55.465 56.100 0.026 0.000 0.889 81 R CB 1.485 31.797 30.300 0.020 0.000 1.123 81 R HN 0.767 nan 8.270 nan 0.000 0.455 82 R N 3.701 124.213 120.500 0.021 0.000 2.643 82 R HA 0.266 4.606 4.340 -0.000 0.000 0.272 82 R C -1.801 174.507 176.300 0.013 0.000 0.995 82 R CA -2.085 54.027 56.100 0.019 0.000 1.032 82 R CB 1.205 31.515 30.300 0.018 0.000 1.126 82 R HN 0.483 nan 8.270 nan 0.000 0.505 83 P HA -0.233 nan 4.420 nan 0.000 0.218 83 P C 0.354 177.658 177.300 0.007 0.000 1.147 83 P CA 1.463 64.569 63.100 0.009 0.000 0.827 83 P CB 0.109 31.814 31.700 0.008 0.000 0.778 84 D N -2.413 117.991 120.400 0.006 0.000 2.325 84 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 84 D C 1.471 177.773 176.300 0.003 0.000 1.096 84 D CA 0.549 54.551 54.000 0.003 0.000 0.844 84 D CB -0.537 40.264 40.800 0.002 0.000 0.925 84 D HN 0.236 nan 8.370 nan 0.000 0.513 85 G N 0.233 109.036 108.800 0.004 0.000 2.417 85 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.233 85 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.233 85 G C 0.652 175.554 174.900 0.003 0.000 1.103 85 G CA 0.353 45.456 45.100 0.004 0.000 0.647 85 G HN 0.486 nan 8.290 nan 0.000 0.512 86 T N 3.638 118.192 114.554 -0.000 0.000 2.934 86 T HA 0.394 4.744 4.350 -0.000 0.000 0.321 86 T C 0.715 175.414 174.700 -0.003 0.000 1.080 86 T CA 0.322 62.419 62.100 -0.005 0.000 1.132 86 T CB 0.633 69.496 68.868 -0.010 0.000 1.039 86 T HN 0.418 nan 8.240 nan 0.000 0.543 87 R N 1.243 121.738 120.500 -0.008 0.000 2.598 87 R HA 0.672 5.012 4.340 -0.000 0.000 0.279 87 R C -0.920 175.367 176.300 -0.022 0.000 0.984 87 R CA -0.720 55.378 56.100 -0.004 0.000 0.999 87 R CB 1.447 31.746 30.300 -0.002 0.000 1.114 87 R HN 0.403 nan 8.270 nan 0.000 0.493 88 V N 2.635 122.541 119.914 -0.013 0.000 2.569 88 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 88 V C -0.350 175.720 176.094 -0.040 0.000 1.044 88 V CA -0.912 61.348 62.300 -0.067 0.000 0.874 88 V CB 1.914 33.706 31.823 -0.051 0.000 1.002 88 V HN 0.744 nan 8.190 nan 0.000 0.424 89 K N 3.181 123.499 120.400 -0.137 0.000 2.443 89 K HA 0.835 5.155 4.320 -0.000 0.000 0.251 89 K C -1.644 174.837 176.600 -0.199 0.000 0.972 89 K CA -0.724 55.556 56.287 -0.012 0.000 0.833 89 K CB 2.510 35.022 32.500 0.020 0.000 1.317 89 K HN 0.270 nan 8.250 nan 0.000 0.441 90 F N 0.377 120.327 119.950 -0.000 0.000 2.572 90 F HA 0.264 4.791 4.527 -0.000 0.000 0.342 90 F C 1.721 177.520 175.800 -0.002 0.000 1.064 90 F CA -0.984 57.016 58.000 -0.001 0.000 1.008 90 F CB 1.145 40.145 39.000 -0.001 0.000 1.303 90 F HN 0.750 nan 8.300 nan 0.000 0.492 91 E N 0.441 120.754 120.200 0.188 0.000 2.274 91 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 91 E C -0.519 176.138 176.600 0.094 0.000 0.996 91 E CA 0.950 57.410 56.400 0.100 0.000 0.840 91 E CB -0.145 29.599 29.700 0.073 0.000 0.772 91 E HN 0.773 nan 8.360 nan 0.000 0.491 92 D N -1.293 119.180 120.400 0.121 0.000 2.768 92 D HA 0.132 4.772 4.640 -0.000 0.000 0.327 92 D C -0.833 175.487 176.300 0.033 0.000 1.302 92 D CA -0.728 53.309 54.000 0.061 0.000 0.897 92 D CB -0.140 40.682 40.800 0.037 0.000 1.420 92 D HN -0.195 nan 8.370 nan 0.000 0.494 93 N N -0.472 118.224 118.700 -0.006 0.000 2.417 93 N HA 0.658 5.398 4.740 -0.000 0.000 0.274 93 N C -0.966 174.507 175.510 -0.062 0.000 0.987 93 N CA -0.381 52.642 53.050 -0.044 0.000 0.912 93 N CB 1.779 40.246 38.487 -0.033 0.000 1.177 93 N HN 0.640 nan 8.380 nan 0.000 0.490 94 A N 0.936 123.694 122.820 -0.103 0.000 2.539 94 A HA 0.927 5.247 4.320 -0.000 0.000 0.296 94 A C -1.292 176.223 177.584 -0.115 0.000 1.073 94 A CA -0.656 51.324 52.037 -0.095 0.000 0.700 94 A CB 1.763 20.712 19.000 -0.086 0.000 1.296 94 A HN 0.657 nan 8.150 nan 0.000 0.405 95 A N 0.159 122.921 122.820 -0.098 0.000 2.556 95 A HA 0.750 5.070 4.320 -0.000 0.000 0.294 95 A C -1.428 176.096 177.584 -0.101 0.000 1.091 95 A CA -0.486 51.484 52.037 -0.112 0.000 0.704 95 A CB 1.501 20.436 19.000 -0.107 0.000 1.300 95 A HN 1.454 nan 8.150 nan 0.000 0.406 96 V N 2.657 122.499 119.914 -0.121 0.000 2.409 96 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 96 V C 0.115 176.138 176.094 -0.118 0.000 1.020 96 V CA -0.329 61.908 62.300 -0.104 0.000 0.848 96 V CB 1.175 32.938 31.823 -0.100 0.000 0.990 96 V HN 0.752 nan 8.190 nan 0.000 0.430 97 I N 4.809 125.326 120.570 -0.089 0.000 2.815 97 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 97 I C -0.054 176.007 176.117 -0.094 0.000 1.209 97 I CA 0.648 61.896 61.300 -0.086 0.000 1.431 97 I CB 0.547 38.511 38.000 -0.060 0.000 1.351 97 I HN 0.294 nan 8.210 nan 0.000 0.585 98 V N 4.237 124.089 119.914 -0.102 0.000 3.078 98 V HA 0.271 4.391 4.120 -0.000 0.000 0.311 98 V C -0.545 175.506 176.094 -0.072 0.000 1.138 98 V CA -0.764 61.476 62.300 -0.099 0.000 1.007 98 V CB 2.279 34.007 31.823 -0.159 0.000 1.045 98 V HN 0.909 nan 8.190 nan 0.000 0.432 99 D N 0.297 120.666 120.400 -0.052 0.000 2.539 99 D HA 0.258 4.899 4.640 -0.000 0.000 0.280 99 D C 0.842 177.122 176.300 -0.034 0.000 1.208 99 D CA -0.375 53.603 54.000 -0.036 0.000 1.088 99 D CB 0.554 41.340 40.800 -0.023 0.000 1.149 99 D HN 0.498 nan 8.370 nan 0.000 0.596 100 E N -0.980 119.207 120.200 -0.021 0.000 2.153 100 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 100 E C 0.984 177.579 176.600 -0.009 0.000 0.988 100 E CA 0.875 57.265 56.400 -0.016 0.000 0.811 100 E CB -0.161 29.535 29.700 -0.007 0.000 0.746 100 E HN 0.366 nan 8.360 nan 0.000 0.466 101 N N 0.664 119.363 118.700 -0.002 0.000 2.398 101 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 101 N C -0.414 175.111 175.510 0.026 0.000 1.122 101 N CA 0.361 53.417 53.050 0.011 0.000 0.866 101 N CB 0.477 38.970 38.487 0.010 0.000 0.970 101 N HN 0.202 nan 8.380 nan 0.000 0.462 102 E N -0.001 120.207 120.200 0.014 0.000 3.057 102 E HA -0.122 4.228 4.350 -0.000 0.000 0.296 102 E C -1.222 175.394 176.600 0.028 0.000 0.943 102 E CA 0.430 56.850 56.400 0.033 0.000 0.965 102 E CB -1.348 28.446 29.700 0.155 0.000 1.485 102 E HN 0.366 nan 8.360 nan 0.000 0.417 103 D N 1.578 121.980 120.400 0.004 0.000 2.177 103 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 103 D C -2.093 174.196 176.300 -0.020 0.000 1.063 103 D CA -1.641 52.361 54.000 0.003 0.000 0.867 103 D CB 1.047 41.849 40.800 0.004 0.000 1.168 103 D HN -0.100 nan 8.370 nan 0.000 0.445 104 P HA -0.027 nan 4.420 nan 0.000 0.264 104 P C 0.705 177.987 177.300 -0.029 0.000 1.183 104 P CA -0.065 63.013 63.100 -0.036 0.000 0.763 104 P CB 1.420 33.103 31.700 -0.028 0.000 0.807 105 R N 2.585 123.064 120.500 -0.036 0.000 2.075 105 R HA -0.033 4.306 4.340 -0.000 0.000 0.232 105 R C 1.393 177.680 176.300 -0.022 0.000 1.126 105 R CA 1.547 57.630 56.100 -0.029 0.000 0.963 105 R CB -0.582 29.698 30.300 -0.033 0.000 0.858 105 R HN 0.660 nan 8.270 nan 0.000 0.435 106 G N -1.480 107.306 108.800 -0.024 0.000 2.535 106 G HA2 0.116 4.076 3.960 -0.000 0.000 0.282 106 G HA3 0.116 4.076 3.960 -0.000 0.000 0.282 106 G C 0.283 175.175 174.900 -0.014 0.000 1.350 106 G CA 0.129 45.219 45.100 -0.018 0.000 1.039 106 G HN 0.306 nan 8.290 nan 0.000 0.509 107 T N -1.157 113.391 114.554 -0.011 0.000 2.985 107 T HA 0.289 4.639 4.350 -0.000 0.000 0.254 107 T C 0.235 174.932 174.700 -0.006 0.000 1.021 107 T CA 0.203 62.298 62.100 -0.007 0.000 0.957 107 T CB 0.265 69.130 68.868 -0.005 0.000 1.047 107 T HN 0.532 nan 8.240 nan 0.000 0.511 108 E N 1.329 121.524 120.200 -0.008 0.000 2.290 108 E HA 0.488 4.838 4.350 -0.000 0.000 0.274 108 E C -1.403 175.192 176.600 -0.009 0.000 0.889 108 E CA -0.661 55.736 56.400 -0.006 0.000 0.760 108 E CB 2.346 32.044 29.700 -0.004 0.000 1.206 108 E HN 0.158 nan 8.360 nan 0.000 0.419 109 L N 3.249 124.469 121.223 -0.006 0.000 2.259 109 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 109 L C 0.049 176.917 176.870 -0.004 0.000 1.051 109 L CA -0.667 54.167 54.840 -0.009 0.000 0.824 109 L CB 0.150 42.204 42.059 -0.008 0.000 1.206 109 L HN 0.320 nan 8.230 nan 0.000 0.429 110 K N 2.675 123.071 120.400 -0.006 0.000 2.326 110 K HA 0.482 4.802 4.320 -0.000 0.000 0.275 110 K C 0.726 177.329 176.600 0.005 0.000 1.018 110 K CA 0.156 56.443 56.287 -0.000 0.000 0.962 110 K CB 0.914 33.413 32.500 -0.003 0.000 0.953 110 K HN 0.794 nan 8.250 nan 0.000 0.475 111 G N 2.996 111.806 108.800 0.016 0.000 2.860 111 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.553 111 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.553 111 G C -2.501 172.424 174.900 0.042 0.000 1.439 111 G CA -0.984 44.135 45.100 0.031 0.000 0.879 111 G HN 0.481 nan 8.290 nan 0.000 0.545 112 P HA 0.625 nan 4.420 nan 0.000 0.277 112 P C 0.081 177.442 177.300 0.101 0.000 1.276 112 P CA -0.204 62.960 63.100 0.107 0.000 0.788 112 P CB 0.890 32.687 31.700 0.161 0.000 1.114 113 I N -1.455 119.192 120.570 0.127 0.000 2.994 113 I HA 0.431 4.601 4.170 -0.000 0.000 0.306 113 I C -0.243 175.973 176.117 0.165 0.000 1.195 113 I CA -1.440 59.902 61.300 0.070 0.000 1.001 113 I CB 2.239 40.261 38.000 0.036 0.000 1.244 113 I HN 0.314 nan 8.210 nan 0.000 0.437 114 A N 2.824 125.703 122.820 0.100 0.000 2.363 114 A HA 0.375 4.695 4.320 -0.000 0.000 0.270 114 A C 1.139 178.798 177.584 0.125 0.000 1.121 114 A CA -0.434 51.733 52.037 0.217 0.000 0.800 114 A CB 0.435 19.530 19.000 0.159 0.000 1.052 114 A HN 0.936 nan 8.150 nan 0.000 0.493 115 R N 1.177 121.749 120.500 0.120 0.000 2.127 115 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 115 R C 0.640 176.975 176.300 0.059 0.000 1.134 115 R CA 2.016 58.161 56.100 0.075 0.000 0.975 115 R CB -0.316 30.020 30.300 0.060 0.000 0.865 115 R HN 0.675 nan 8.270 nan 0.000 0.447 116 E N 1.005 121.245 120.200 0.065 0.000 2.204 116 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 116 E C 1.955 178.580 176.600 0.042 0.000 0.990 116 E CA 1.251 57.678 56.400 0.045 0.000 0.821 116 E CB -0.029 29.702 29.700 0.050 0.000 0.750 116 E HN 0.171 nan 8.360 nan 0.000 0.477 117 V N 0.833 120.791 119.914 0.072 0.000 2.490 117 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 117 V C 2.190 178.351 176.094 0.110 0.000 1.061 117 V CA 1.574 63.952 62.300 0.129 0.000 1.064 117 V CB -0.854 31.049 31.823 0.133 0.000 0.670 117 V HN 0.343 nan 8.190 nan 0.000 0.461 118 A N -0.552 122.307 122.820 0.064 0.000 1.865 118 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 118 A C 2.190 179.768 177.584 -0.011 0.000 1.191 118 A CA 2.009 54.071 52.037 0.041 0.000 0.623 118 A CB -0.597 18.423 19.000 0.033 0.000 0.826 118 A HN 0.571 nan 8.150 nan 0.000 0.444 119 Q N -1.129 118.653 119.800 -0.031 0.000 2.248 119 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 119 Q C 2.301 178.208 176.000 -0.156 0.000 0.984 119 Q CA 1.627 57.389 55.803 -0.069 0.000 0.875 119 Q CB -0.112 28.593 28.738 -0.055 0.000 0.910 119 Q HN 0.632 nan 8.270 nan 0.000 0.433 120 R N -1.018 119.324 120.500 -0.262 0.000 2.087 120 R HA 0.087 4.428 4.340 -0.000 0.000 0.213 120 R C 0.039 175.873 176.300 -0.775 0.000 1.137 120 R CA 0.362 56.084 56.100 -0.630 0.000 1.022 120 R CB 0.475 30.170 30.300 -1.008 0.000 0.920 120 R HN 0.039 nan 8.270 nan 0.000 0.451 121 F N 0.201 120.143 119.950 -0.014 0.000 2.363 121 F HA 0.338 4.865 4.527 -0.000 0.000 0.366 121 F C 1.266 177.057 175.800 -0.014 0.000 1.083 121 F CA -0.802 57.188 58.000 -0.018 0.000 1.176 121 F CB 1.285 40.270 39.000 -0.026 0.000 1.432 121 F HN 0.088 nan 8.300 nan 0.000 0.482 122 G N 1.139 109.983 108.800 0.074 0.000 2.480 122 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 122 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 122 G C 1.864 176.800 174.900 0.060 0.000 1.200 122 G CA 1.229 46.359 45.100 0.049 0.000 0.782 122 G HN 0.577 nan 8.290 nan 0.000 0.554 123 S N 0.150 115.888 115.700 0.063 0.000 2.420 123 S HA -0.127 4.343 4.470 -0.000 0.000 0.237 123 S C 2.245 176.872 174.600 0.046 0.000 1.023 123 S CA 1.687 59.914 58.200 0.046 0.000 0.991 123 S CB -0.427 62.797 63.200 0.040 0.000 0.792 123 S HN 0.139 nan 8.310 nan 0.000 0.488 124 V N 2.226 122.184 119.914 0.073 0.000 2.346 124 V HA 0.007 4.127 4.120 -0.000 0.000 0.244 124 V C 3.169 179.293 176.094 0.050 0.000 1.037 124 V CA 1.417 63.749 62.300 0.054 0.000 1.029 124 V CB -1.555 30.311 31.823 0.072 0.000 0.663 124 V HN 0.663 nan 8.190 nan 0.000 0.454 125 A N 1.054 123.916 122.820 0.070 0.000 1.851 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 125 A C 2.091 179.696 177.584 0.035 0.000 1.195 125 A CA 2.059 54.128 52.037 0.053 0.000 0.622 125 A CB -0.957 18.074 19.000 0.052 0.000 0.831 125 A HN 0.699 nan 8.150 nan 0.000 0.444 126 S N -1.038 114.681 115.700 0.032 0.000 3.120 126 S HA 0.504 4.974 4.470 -0.000 0.000 0.259 126 S C 0.542 175.153 174.600 0.019 0.000 1.191 126 S CA 0.475 58.689 58.200 0.022 0.000 1.257 126 S CB -0.175 63.037 63.200 0.020 0.000 0.964 126 S HN 1.258 nan 8.310 nan 0.000 0.473 127 A N -0.420 122.411 122.820 0.019 0.000 2.726 127 A HA 0.713 5.033 4.320 -0.000 0.000 0.192 127 A C 0.720 178.311 177.584 0.013 0.000 1.412 127 A CA 0.174 52.218 52.037 0.013 0.000 1.073 127 A CB -0.318 18.688 19.000 0.010 0.000 1.331 127 A HN 0.900 nan 8.150 nan 0.000 0.537 128 A N 0.631 123.462 122.820 0.018 0.000 2.440 128 A HA 0.512 4.832 4.320 -0.000 0.000 0.251 128 A C 1.268 178.864 177.584 0.020 0.000 1.089 128 A CA 0.738 52.787 52.037 0.020 0.000 0.779 128 A CB 0.039 19.056 19.000 0.029 0.000 1.022 128 A HN 0.412 nan 8.150 nan 0.000 0.492 129 T N 1.908 116.474 114.554 0.020 0.000 2.851 129 T HA 0.115 4.465 4.350 -0.000 0.000 0.262 129 T C 0.690 175.405 174.700 0.024 0.000 1.043 129 T CA 1.173 63.285 62.100 0.019 0.000 1.140 129 T CB -0.197 68.681 68.868 0.017 0.000 0.872 129 T HN 0.623 nan 8.240 nan 0.000 0.446 130 M N 0.245 119.865 119.600 0.032 0.000 2.591 130 M HA 0.562 5.042 4.480 -0.000 0.000 0.306 130 M C -1.338 174.993 176.300 0.053 0.000 1.190 130 M CA -0.591 54.733 55.300 0.040 0.000 0.889 130 M CB 3.193 35.820 32.600 0.045 0.000 1.728 130 M HN -0.053 nan 8.290 nan 0.000 0.458 131 I N 2.253 122.856 120.570 0.054 0.000 2.603 131 I HA 0.279 4.449 4.170 -0.000 0.000 0.276 131 I C -0.665 175.492 176.117 0.068 0.000 1.133 131 I CA -0.578 60.762 61.300 0.067 0.000 1.070 131 I CB 1.154 39.184 38.000 0.051 0.000 1.215 131 I HN 0.397 nan 8.210 nan 0.000 0.487 132 V N 0.000 119.972 119.914 0.096 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.339 62.300 0.065 0.000 1.235 132 V CB 0.000 31.846 31.823 0.038 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556