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 1zn2_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKPTVFVVDD DMSVREGLRN LLRSAGFEVE TFDCASTFLE HRRPEQHGCL DATA SEQUENCE VLDMRMPGMS GIELQEQLTA ISDGIPIVFI TAHGDIPMTV RAMKAGAIEF DATA SEQUENCE LPKPFEEQAL LDAIEQGLQL NAERRQARET QDQLEQLFSS LTGREQQVLQ DATA SEQUENCE LTIRGLMNKQ IAGELGIAEV TVKVHRHNIM QKLNVRSLAN LVHLVEKY 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.654 177.584 0.117 0.000 1.274 3 A CA 0.000 52.090 52.037 0.088 0.000 0.836 3 A CB 0.000 19.045 19.000 0.075 0.000 0.831 4 K N 1.017 121.486 120.400 0.115 0.000 2.188 4 K HA 0.417 4.745 4.320 0.014 0.000 0.246 4 K C -2.468 174.273 176.600 0.234 0.000 1.026 4 K CA -0.724 55.640 56.287 0.129 0.000 0.871 4 K CB 0.002 32.548 32.500 0.077 0.000 1.042 4 K HN 0.402 nan 8.250 nan 0.000 0.509 5 P HA 0.121 nan 4.420 nan 0.000 0.294 5 P C -1.352 176.006 177.300 0.097 0.000 1.389 5 P CA -0.601 62.649 63.100 0.249 0.000 0.875 5 P CB 0.978 32.888 31.700 0.349 0.000 1.018 6 T N 0.001 114.533 114.554 -0.037 0.000 2.895 6 T HA 0.538 4.896 4.350 0.014 0.000 0.283 6 T C 0.028 174.579 174.700 -0.249 0.000 1.014 6 T CA -0.838 61.144 62.100 -0.198 0.000 1.037 6 T CB 1.170 69.751 68.868 -0.480 0.000 1.006 6 T HN 0.034 nan 8.240 nan 0.000 0.468 7 V N 2.783 122.521 119.914 -0.294 0.000 2.370 7 V HA 0.401 4.530 4.120 0.014 0.000 0.283 7 V C -0.836 175.119 176.094 -0.232 0.000 1.023 7 V CA -0.814 61.344 62.300 -0.236 0.000 0.857 7 V CB 0.410 32.029 31.823 -0.340 0.000 0.985 7 V HN 0.829 nan 8.190 nan 0.000 0.443 8 F N 4.088 124.019 119.950 -0.032 0.000 2.335 8 F HA 0.405 4.940 4.527 0.013 0.000 0.365 8 F C 0.348 176.126 175.800 -0.037 0.000 1.122 8 F CA -0.621 57.432 58.000 0.087 0.000 1.151 8 F CB 1.193 40.379 39.000 0.310 0.000 1.282 8 F HN 0.212 nan 8.300 nan 0.000 0.513 9 V N 4.579 124.528 119.914 0.059 0.000 2.455 9 V HA 0.177 4.305 4.120 0.014 0.000 0.273 9 V C 0.097 176.227 176.094 0.059 0.000 1.045 9 V CA -0.535 61.764 62.300 0.000 0.000 0.976 9 V CB 0.983 32.783 31.823 -0.039 0.000 0.993 9 V HN 0.411 nan 8.190 nan 0.000 0.475 10 V N 4.792 124.699 119.914 -0.012 0.000 2.235 10 V HA 0.419 4.548 4.120 0.014 0.000 0.266 10 V C -0.334 175.767 176.094 0.012 0.000 1.055 10 V CA -0.201 62.106 62.300 0.011 0.000 0.844 10 V CB 0.842 32.567 31.823 -0.164 0.000 1.097 10 V HN 0.930 nan 8.190 nan 0.000 0.453 11 D N 2.206 122.634 120.400 0.045 0.000 2.738 11 D HA 0.211 4.860 4.640 0.014 0.000 0.237 11 D C 0.593 176.927 176.300 0.058 0.000 1.123 11 D CA -0.334 53.696 54.000 0.049 0.000 0.856 11 D CB 2.804 43.635 40.800 0.052 0.000 1.552 11 D HN 0.518 nan 8.370 nan 0.000 0.480 12 D N 1.175 121.609 120.400 0.057 0.000 2.269 12 D HA -0.136 4.513 4.640 0.014 0.000 0.208 12 D C 0.056 176.383 176.300 0.044 0.000 0.963 12 D CA 0.234 54.267 54.000 0.056 0.000 0.864 12 D CB 0.341 41.174 40.800 0.055 0.000 0.936 12 D HN 0.249 nan 8.370 nan 0.000 0.505 13 D N 0.821 121.244 120.400 0.039 0.000 2.348 13 D HA -0.011 4.638 4.640 0.014 0.000 0.253 13 D C 1.108 177.423 176.300 0.025 0.000 1.161 13 D CA -0.200 53.817 54.000 0.029 0.000 0.876 13 D CB 1.565 42.378 40.800 0.023 0.000 1.160 13 D HN -0.040 nan 8.370 nan 0.000 0.459 14 M N 2.594 122.205 119.600 0.019 0.000 2.159 14 M HA -0.208 4.281 4.480 0.014 0.000 0.263 14 M C 1.742 178.049 176.300 0.012 0.000 1.063 14 M CA 1.173 56.480 55.300 0.013 0.000 1.110 14 M CB 0.099 32.705 32.600 0.009 0.000 1.374 14 M HN 0.290 nan 8.290 nan 0.000 0.411 15 S N 0.021 115.726 115.700 0.009 0.000 2.392 15 S HA -0.170 4.309 4.470 0.014 0.000 0.232 15 S C 1.734 176.348 174.600 0.023 0.000 1.041 15 S CA 1.730 59.934 58.200 0.007 0.000 1.026 15 S CB -0.625 62.570 63.200 -0.009 0.000 0.845 15 S HN 0.415 nan 8.310 nan 0.000 0.465 16 V N 1.222 121.157 119.914 0.035 0.000 2.341 16 V HA 0.002 4.131 4.120 0.014 0.000 0.240 16 V C 2.434 178.559 176.094 0.051 0.000 1.035 16 V CA 1.220 63.562 62.300 0.071 0.000 1.033 16 V CB -0.541 31.332 31.823 0.084 0.000 0.678 16 V HN 0.286 nan 8.190 nan 0.000 0.464 17 R N -0.061 120.455 120.500 0.027 0.000 2.091 17 R HA -0.221 4.127 4.340 0.014 0.000 0.238 17 R C 2.352 178.644 176.300 -0.014 0.000 1.136 17 R CA 1.897 57.997 56.100 -0.000 0.000 0.959 17 R CB -0.225 30.070 30.300 -0.007 0.000 0.856 17 R HN 0.491 nan 8.270 nan 0.000 0.437 18 E N -0.174 120.023 120.200 -0.004 0.000 2.016 18 E HA -0.068 4.290 4.350 0.014 0.000 0.190 18 E C 1.931 178.534 176.600 0.005 0.000 0.985 18 E CA 1.648 58.044 56.400 -0.008 0.000 0.802 18 E CB -0.673 29.025 29.700 -0.005 0.000 0.762 18 E HN 0.260 nan 8.360 nan 0.000 0.448 19 G N 1.126 109.940 108.800 0.022 0.000 2.586 19 G HA2 -0.277 3.692 3.960 0.014 0.000 0.218 19 G HA3 -0.277 3.692 3.960 0.014 0.000 0.218 19 G C 1.460 176.386 174.900 0.043 0.000 1.216 19 G CA 1.267 46.392 45.100 0.041 0.000 0.786 19 G HN 0.302 nan 8.290 nan 0.000 0.583 20 L N 0.754 122.005 121.223 0.047 0.000 2.046 20 L HA 0.019 4.368 4.340 0.014 0.000 0.208 20 L C 2.831 179.693 176.870 -0.013 0.000 1.077 20 L CA 1.690 56.538 54.840 0.013 0.000 0.747 20 L CB -0.938 41.117 42.059 -0.006 0.000 0.896 20 L HN 0.278 nan 8.230 nan 0.000 0.432 21 R N -0.239 120.248 120.500 -0.023 0.000 2.119 21 R HA -0.240 4.108 4.340 0.014 0.000 0.246 21 R C 2.114 178.405 176.300 -0.015 0.000 1.146 21 R CA 2.148 58.225 56.100 -0.038 0.000 0.962 21 R CB -0.502 29.767 30.300 -0.052 0.000 0.863 21 R HN 0.590 nan 8.270 nan 0.000 0.442 22 N N 0.067 118.765 118.700 -0.003 0.000 2.092 22 N HA -0.185 4.564 4.740 0.014 0.000 0.189 22 N C 2.104 177.626 175.510 0.021 0.000 1.040 22 N CA 1.158 54.212 53.050 0.006 0.000 0.845 22 N CB -0.083 38.408 38.487 0.007 0.000 1.017 22 N HN 0.169 nan 8.380 nan 0.000 0.426 23 L N 2.027 123.267 121.223 0.028 0.000 1.990 23 L HA -0.158 4.191 4.340 0.014 0.000 0.213 23 L C 2.245 179.157 176.870 0.069 0.000 1.072 23 L CA 1.539 56.403 54.840 0.041 0.000 0.755 23 L CB -0.831 41.252 42.059 0.040 0.000 0.889 23 L HN 0.259 nan 8.230 nan 0.000 0.432 24 L N -1.002 120.267 121.223 0.076 0.000 2.079 24 L HA -0.195 4.153 4.340 0.014 0.000 0.210 24 L C 2.809 179.824 176.870 0.241 0.000 1.081 24 L CA 1.012 55.973 54.840 0.201 0.000 0.752 24 L CB -0.756 41.344 42.059 0.069 0.000 0.896 24 L HN 0.295 nan 8.230 nan 0.000 0.433 25 R N -0.266 120.294 120.500 0.100 0.000 2.092 25 R HA -0.060 4.288 4.340 0.014 0.000 0.231 25 R C 1.918 178.224 176.300 0.010 0.000 1.119 25 R CA 0.842 56.969 56.100 0.045 0.000 0.970 25 R CB -0.485 29.821 30.300 0.010 0.000 0.864 25 R HN 0.130 nan 8.270 nan 0.000 0.440 26 S N -0.063 115.648 115.700 0.018 0.000 3.048 26 S HA 0.218 4.697 4.470 0.014 0.000 0.254 26 S C 0.220 174.816 174.600 -0.006 0.000 1.084 26 S CA 0.388 58.589 58.200 0.001 0.000 1.195 26 S CB -0.165 63.041 63.200 0.010 0.000 0.870 26 S HN 0.372 nan 8.310 nan 0.000 0.483 27 A N -0.775 122.023 122.820 -0.037 0.000 2.716 27 A HA 0.542 4.871 4.320 0.014 0.000 0.197 27 A C 1.074 178.371 177.584 -0.479 0.000 1.118 27 A CA 0.221 52.183 52.037 -0.125 0.000 1.293 27 A CB -0.688 18.358 19.000 0.078 0.000 1.198 27 A HN 1.083 nan 8.150 nan 0.000 0.506 28 G N -0.715 107.873 108.800 -0.353 0.000 2.267 28 G HA2 -0.300 3.668 3.960 0.014 0.000 0.257 28 G HA3 -0.300 3.668 3.960 0.014 0.000 0.257 28 G C 0.060 174.714 174.900 -0.409 0.000 0.998 28 G CA 0.681 45.520 45.100 -0.434 0.000 0.620 28 G HN 0.794 nan 8.290 nan 0.000 0.529 29 F N 2.198 122.124 119.950 -0.040 0.000 2.394 29 F HA 0.567 5.102 4.527 0.012 0.000 0.340 29 F C 0.946 176.702 175.800 -0.074 0.000 1.105 29 F CA -1.116 56.850 58.000 -0.056 0.000 1.124 29 F CB 0.767 39.725 39.000 -0.069 0.000 1.145 29 F HN -0.066 nan 8.300 nan 0.000 0.505 30 E N 1.461 121.722 120.200 0.101 0.000 2.408 30 E HA 0.288 4.646 4.350 0.014 0.000 0.259 30 E C -0.621 175.946 176.600 -0.055 0.000 1.110 30 E CA -0.118 56.280 56.400 -0.004 0.000 0.929 30 E CB 1.392 31.065 29.700 -0.045 0.000 0.971 30 E HN 0.282 nan 8.360 nan 0.000 0.438 31 V N 1.646 121.486 119.914 -0.124 0.000 2.623 31 V HA 0.204 4.333 4.120 0.014 0.000 0.304 31 V C -0.426 175.512 176.094 -0.259 0.000 1.054 31 V CA -0.621 61.568 62.300 -0.184 0.000 0.882 31 V CB 1.942 33.694 31.823 -0.117 0.000 1.002 31 V HN 0.531 nan 8.190 nan 0.000 0.424 32 E N 1.814 121.791 120.200 -0.372 0.000 2.176 32 E HA 0.552 4.911 4.350 0.014 0.000 0.267 32 E C -0.911 175.416 176.600 -0.456 0.000 0.893 32 E CA -0.365 55.790 56.400 -0.409 0.000 0.761 32 E CB 2.176 31.649 29.700 -0.377 0.000 1.133 32 E HN 0.621 nan 8.360 nan 0.000 0.409 33 T N 3.236 117.418 114.554 -0.619 0.000 2.823 33 T HA 0.569 4.927 4.350 0.014 0.000 0.279 33 T C -1.248 173.002 174.700 -0.750 0.000 0.998 33 T CA -0.390 61.435 62.100 -0.459 0.000 0.994 33 T CB 0.263 68.987 68.868 -0.239 0.000 0.960 33 T HN 0.223 nan 8.240 nan 0.000 0.448 34 F N 2.049 122.050 119.950 0.086 0.000 2.569 34 F HA 0.339 4.874 4.527 0.013 0.000 0.312 34 F C 0.714 176.552 175.800 0.062 0.000 1.109 34 F CA -1.222 56.840 58.000 0.103 0.000 0.919 34 F CB 1.581 40.700 39.000 0.198 0.000 1.211 34 F HN 0.490 nan 8.300 nan 0.000 0.446 35 D N 0.073 120.604 120.400 0.220 0.000 2.368 35 D HA 0.162 4.811 4.640 0.014 0.000 0.218 35 D C -0.099 176.280 176.300 0.132 0.000 1.112 35 D CA -0.031 54.050 54.000 0.135 0.000 0.834 35 D CB -0.019 40.834 40.800 0.088 0.000 0.953 35 D HN 0.463 nan 8.370 nan 0.000 0.505 36 C N -2.891 116.512 119.300 0.172 0.000 3.239 36 C HA 0.843 5.311 4.460 0.014 0.000 0.329 36 C C 1.696 176.761 174.990 0.125 0.000 1.252 36 C CA -0.272 58.820 59.018 0.125 0.000 1.323 36 C CB 1.237 29.040 27.740 0.105 0.000 1.663 36 C HN 0.087 nan 8.230 nan 0.000 0.487 37 A N 2.138 125.005 122.820 0.078 0.000 1.908 37 A HA -0.074 4.254 4.320 0.014 0.000 0.218 37 A C 2.281 179.917 177.584 0.086 0.000 1.181 37 A CA 2.961 55.038 52.037 0.067 0.000 0.627 37 A CB -1.060 17.967 19.000 0.046 0.000 0.818 37 A HN 1.913 nan 8.150 nan 0.000 0.445 38 S N -1.206 114.530 115.700 0.059 0.000 2.371 38 S HA -0.133 4.346 4.470 0.014 0.000 0.224 38 S C 1.890 176.491 174.600 0.001 0.000 1.029 38 S CA 1.713 59.927 58.200 0.024 0.000 0.978 38 S CB -1.266 61.946 63.200 0.021 0.000 0.833 38 S HN 0.470 nan 8.310 nan 0.000 0.466 39 T N 2.266 116.854 114.554 0.056 0.000 2.624 39 T HA -0.158 4.201 4.350 0.014 0.000 0.268 39 T C 1.252 175.903 174.700 -0.081 0.000 1.041 39 T CA 1.887 64.046 62.100 0.098 0.000 1.159 39 T CB -0.833 68.196 68.868 0.269 0.000 0.863 39 T HN 0.452 nan 8.240 nan 0.000 0.434 40 F N 1.578 121.268 119.950 -0.433 0.000 2.043 40 F HA -0.149 4.385 4.527 0.012 0.000 0.297 40 F C 2.165 177.682 175.800 -0.472 0.000 1.121 40 F CA 1.281 58.775 58.000 -0.843 0.000 1.199 40 F CB -0.781 37.849 39.000 -0.618 0.000 0.968 40 F HN 0.049 nan 8.300 nan 0.000 0.478 41 L N 0.107 121.168 121.223 -0.271 0.000 2.051 41 L HA -0.315 4.033 4.340 0.014 0.000 0.214 41 L C 2.463 179.119 176.870 -0.356 0.000 1.076 41 L CA 2.069 56.722 54.840 -0.312 0.000 0.758 41 L CB -0.667 41.321 42.059 -0.118 0.000 0.890 41 L HN 0.320 nan 8.230 nan 0.000 0.433 42 E N -1.106 118.908 120.200 -0.309 0.000 2.017 42 E HA -0.213 4.146 4.350 0.014 0.000 0.193 42 E C 1.871 178.213 176.600 -0.431 0.000 0.997 42 E CA 1.208 57.395 56.400 -0.354 0.000 0.804 42 E CB -0.140 29.333 29.700 -0.379 0.000 0.757 42 E HN 0.595 nan 8.360 nan 0.000 0.448 43 H N 0.103 119.015 119.070 -0.263 0.000 2.547 43 H HA 0.092 4.656 4.556 0.013 0.000 0.266 43 H C 0.570 175.729 175.328 -0.282 0.000 0.988 43 H CA 0.197 56.142 56.048 -0.171 0.000 1.147 43 H CB 0.035 29.821 29.762 0.040 0.000 1.365 43 H HN -0.109 nan 8.280 nan 0.000 0.589 44 R N 2.054 122.249 120.500 -0.507 0.000 2.489 44 R HA 0.039 4.387 4.340 0.014 0.000 0.287 44 R C -0.344 175.763 176.300 -0.322 0.000 1.053 44 R CA -0.013 55.697 56.100 -0.651 0.000 1.036 44 R CB 0.323 30.034 30.300 -0.982 0.000 0.966 44 R HN -0.067 nan 8.270 nan 0.000 0.432 45 R N 6.421 126.793 120.500 -0.214 0.000 2.310 45 R HA 0.224 4.573 4.340 0.014 0.000 0.316 45 R C -2.056 174.181 176.300 -0.105 0.000 1.004 45 R CA -2.087 53.950 56.100 -0.105 0.000 0.900 45 R CB 1.471 31.766 30.300 -0.008 0.000 1.152 45 R HN 0.574 nan 8.270 nan 0.000 0.513 46 P HA -0.188 nan 4.420 nan 0.000 0.217 46 P C 0.106 177.383 177.300 -0.038 0.000 1.148 46 P CA 1.262 64.305 63.100 -0.094 0.000 0.828 46 P CB 0.341 31.994 31.700 -0.078 0.000 0.783 47 E N -0.768 119.423 120.200 -0.015 0.000 2.321 47 E HA 0.033 4.391 4.350 0.014 0.000 0.189 47 E C 0.117 176.750 176.600 0.055 0.000 1.125 47 E CA 0.232 56.643 56.400 0.018 0.000 1.005 47 E CB -0.815 28.893 29.700 0.013 0.000 1.140 47 E HN 0.356 nan 8.360 nan 0.000 0.457 48 Q N 0.885 120.729 119.800 0.072 0.000 2.320 48 Q HA 0.188 4.536 4.340 0.014 0.000 0.268 48 Q C -1.145 174.975 176.000 0.199 0.000 1.023 48 Q CA -0.913 54.977 55.803 0.145 0.000 0.744 48 Q CB 1.078 29.924 28.738 0.180 0.000 1.246 48 Q HN 0.369 nan 8.270 nan 0.000 0.462 49 H N 1.579 120.722 119.070 0.122 0.000 3.001 49 H HA 0.416 4.981 4.556 0.015 0.000 0.334 49 H C 0.177 175.620 175.328 0.190 0.000 1.034 49 H CA 1.880 58.000 56.048 0.120 0.000 1.420 49 H CB 0.514 30.327 29.762 0.085 0.000 1.405 49 H HN 0.776 nan 8.280 nan 0.000 0.593 50 G N 1.757 110.241 108.800 -0.528 0.000 2.337 50 G HA2 0.186 4.154 3.960 0.014 0.000 0.298 50 G HA3 0.186 4.154 3.960 0.014 0.000 0.298 50 G C -1.475 173.354 174.900 -0.119 0.000 1.335 50 G CA -0.418 44.467 45.100 -0.358 0.000 0.875 50 G HN 0.862 nan 8.290 nan 0.000 0.579 51 C N -0.440 118.819 119.300 -0.068 0.000 2.365 51 C HA 0.816 5.285 4.460 0.014 0.000 0.349 51 C C -0.098 174.912 174.990 0.033 0.000 1.191 51 C CA -0.487 58.490 59.018 -0.068 0.000 2.114 51 C CB 0.815 28.454 27.740 -0.168 0.000 2.367 51 C HN 0.862 nan 8.230 nan 0.000 0.530 52 L N 5.132 126.311 121.223 -0.073 0.000 2.298 52 L HA 0.619 4.967 4.340 0.014 0.000 0.284 52 L C -0.639 176.094 176.870 -0.228 0.000 1.013 52 L CA 0.117 54.881 54.840 -0.126 0.000 0.824 52 L CB 1.193 43.106 42.059 -0.243 0.000 1.221 52 L HN 0.458 nan 8.230 nan 0.000 0.418 53 V N 6.612 126.411 119.914 -0.192 0.000 2.364 53 V HA 0.453 4.582 4.120 0.014 0.000 0.272 53 V C -0.422 175.549 176.094 -0.204 0.000 1.036 53 V CA -0.425 61.746 62.300 -0.214 0.000 0.880 53 V CB 1.236 32.949 31.823 -0.184 0.000 0.991 53 V HN 0.654 nan 8.190 nan 0.000 0.460 54 L N 4.818 125.897 121.223 -0.240 0.000 2.404 54 L HA 0.625 4.974 4.340 0.014 0.000 0.272 54 L C -0.331 176.529 176.870 -0.017 0.000 0.980 54 L CA -0.177 54.542 54.840 -0.201 0.000 0.836 54 L CB 1.700 43.527 42.059 -0.388 0.000 1.238 54 L HN 0.634 nan 8.230 nan 0.000 0.408 55 D N 3.297 123.719 120.400 0.037 0.000 2.364 55 D HA 0.070 4.719 4.640 0.014 0.000 0.236 55 D C 0.790 177.194 176.300 0.173 0.000 1.221 55 D CA 0.422 54.484 54.000 0.104 0.000 0.891 55 D CB 0.890 41.734 40.800 0.073 0.000 1.190 55 D HN 0.654 nan 8.370 nan 0.000 0.449 56 M N 0.779 120.485 119.600 0.177 0.000 2.657 56 M HA 0.114 4.602 4.480 0.014 0.000 0.262 56 M C 0.771 177.148 176.300 0.127 0.000 1.213 56 M CA 0.339 55.747 55.300 0.179 0.000 1.182 56 M CB 0.406 33.084 32.600 0.129 0.000 1.303 56 M HN 0.087 nan 8.290 nan 0.000 0.501 57 R N 1.169 121.741 120.500 0.119 0.000 2.255 57 R HA 0.633 4.982 4.340 0.014 0.000 0.326 57 R C -1.078 175.277 176.300 0.091 0.000 0.986 57 R CA 0.075 56.241 56.100 0.110 0.000 0.847 57 R CB 1.358 31.749 30.300 0.152 0.000 1.111 57 R HN 0.195 nan 8.270 nan 0.000 0.452 58 M N 2.947 122.592 119.600 0.076 0.000 2.465 58 M HA 0.328 4.816 4.480 0.014 0.000 0.284 58 M C -2.479 173.855 176.300 0.055 0.000 1.212 58 M CA -2.059 53.280 55.300 0.065 0.000 0.910 58 M CB 2.809 35.447 32.600 0.065 0.000 1.725 58 M HN 0.275 nan 8.290 nan 0.000 0.477 59 P HA 0.240 nan 4.420 nan 0.000 0.264 59 P C 0.420 177.746 177.300 0.043 0.000 1.193 59 P CA 0.996 64.123 63.100 0.044 0.000 0.763 59 P CB 0.406 32.132 31.700 0.043 0.000 0.810 60 G N 2.774 111.596 108.800 0.037 0.000 2.554 60 G HA2 -0.269 3.699 3.960 0.014 0.000 0.253 60 G HA3 -0.269 3.699 3.960 0.014 0.000 0.253 60 G C -0.135 174.787 174.900 0.036 0.000 1.172 60 G CA -0.328 44.792 45.100 0.034 0.000 0.950 60 G HN 0.545 nan 8.290 nan 0.000 0.557 61 M N 2.679 122.302 119.600 0.038 0.000 2.268 61 M HA 0.373 4.861 4.480 0.014 0.000 0.349 61 M C 1.416 177.747 176.300 0.051 0.000 1.485 61 M CA 0.461 55.786 55.300 0.041 0.000 1.094 61 M CB 0.717 33.340 32.600 0.040 0.000 1.843 61 M HN 0.897 nan 8.290 nan 0.000 0.460 62 S N 2.989 118.722 115.700 0.056 0.000 2.606 62 S HA 0.224 4.703 4.470 0.014 0.000 0.257 62 S C 1.316 175.976 174.600 0.099 0.000 1.327 62 S CA -0.326 57.918 58.200 0.072 0.000 0.984 62 S CB 0.736 63.975 63.200 0.065 0.000 0.941 62 S HN 0.845 nan 8.310 nan 0.000 0.576 63 G N 0.267 109.154 108.800 0.146 0.000 2.446 63 G HA2 -0.122 3.846 3.960 0.014 0.000 0.217 63 G HA3 -0.122 3.846 3.960 0.014 0.000 0.217 63 G C 1.322 176.420 174.900 0.329 0.000 1.168 63 G CA 0.922 46.176 45.100 0.256 0.000 0.771 63 G HN 0.684 nan 8.290 nan 0.000 0.551 64 I N 0.988 121.699 120.570 0.235 0.000 2.163 64 I HA -0.182 3.997 4.170 0.014 0.000 0.243 64 I C 2.685 178.883 176.117 0.134 0.000 1.085 64 I CA 1.574 62.976 61.300 0.169 0.000 1.347 64 I CB -0.787 37.241 38.000 0.047 0.000 1.044 64 I HN 0.371 nan 8.210 nan 0.000 0.408 65 E N 0.606 120.863 120.200 0.094 0.000 2.106 65 E HA -0.227 4.131 4.350 0.014 0.000 0.192 65 E C 2.130 178.768 176.600 0.064 0.000 0.984 65 E CA 0.822 57.261 56.400 0.065 0.000 0.806 65 E CB -0.174 29.555 29.700 0.048 0.000 0.750 65 E HN 0.265 nan 8.360 nan 0.000 0.458 66 L N 1.544 122.810 121.223 0.073 0.000 2.017 66 L HA -0.223 4.126 4.340 0.014 0.000 0.208 66 L C 2.384 179.285 176.870 0.052 0.000 1.073 66 L CA 1.901 56.773 54.840 0.054 0.000 0.745 66 L CB -0.704 41.373 42.059 0.030 0.000 0.894 66 L HN 0.081 nan 8.230 nan 0.000 0.432 67 Q N -0.398 119.449 119.800 0.079 0.000 2.112 67 Q HA -0.304 4.044 4.340 0.014 0.000 0.206 67 Q C 2.131 178.170 176.000 0.066 0.000 0.987 67 Q CA 2.407 58.259 55.803 0.081 0.000 0.858 67 Q CB -0.158 28.709 28.738 0.213 0.000 0.905 67 Q HN 0.684 nan 8.270 nan 0.000 0.420 68 E N -0.604 119.638 120.200 0.070 0.000 2.160 68 E HA -0.225 4.134 4.350 0.014 0.000 0.195 68 E C 2.197 178.813 176.600 0.027 0.000 0.991 68 E CA 1.303 57.731 56.400 0.046 0.000 0.810 68 E CB 0.169 29.894 29.700 0.042 0.000 0.742 68 E HN 0.397 nan 8.360 nan 0.000 0.466 69 Q N 0.230 120.044 119.800 0.023 0.000 1.994 69 Q HA -0.111 4.238 4.340 0.014 0.000 0.198 69 Q C 2.477 178.476 176.000 -0.002 0.000 0.976 69 Q CA 1.002 56.809 55.803 0.007 0.000 0.828 69 Q CB -0.628 28.113 28.738 0.005 0.000 0.894 69 Q HN 0.342 nan 8.270 nan 0.000 0.432 70 L N 0.690 121.916 121.223 0.004 0.000 2.051 70 L HA -0.246 4.102 4.340 0.014 0.000 0.214 70 L C 2.515 179.379 176.870 -0.011 0.000 1.076 70 L CA 1.576 56.411 54.840 -0.009 0.000 0.758 70 L CB -0.841 41.218 42.059 -0.000 0.000 0.890 70 L HN 0.258 nan 8.230 nan 0.000 0.433 71 T N -0.388 114.167 114.554 0.003 0.000 2.674 71 T HA -0.201 4.157 4.350 0.014 0.000 0.265 71 T C 1.985 176.683 174.700 -0.003 0.000 1.039 71 T CA 1.473 63.575 62.100 0.004 0.000 1.150 71 T CB -0.260 68.619 68.868 0.018 0.000 0.864 71 T HN 0.480 nan 8.240 nan 0.000 0.427 72 A N 1.618 124.437 122.820 -0.002 0.000 1.986 72 A HA -0.068 4.261 4.320 0.014 0.000 0.220 72 A C 2.020 179.595 177.584 -0.016 0.000 1.171 72 A CA 1.630 53.663 52.037 -0.007 0.000 0.640 72 A CB -0.852 18.145 19.000 -0.006 0.000 0.811 72 A HN 0.774 nan 8.150 nan 0.000 0.451 73 I N -5.746 114.811 120.570 -0.023 0.000 3.891 73 I HA 0.383 4.561 4.170 0.014 0.000 0.331 73 I C 0.707 176.804 176.117 -0.032 0.000 1.406 73 I CA 0.440 61.721 61.300 -0.032 0.000 1.139 73 I CB 0.050 38.023 38.000 -0.045 0.000 1.056 73 I HN 0.041 nan 8.210 nan 0.000 0.399 74 S N 1.302 116.987 115.700 -0.024 0.000 3.358 74 S HA -0.221 4.258 4.470 0.014 0.000 0.309 74 S C 0.474 175.058 174.600 -0.027 0.000 1.247 74 S CA 1.364 59.551 58.200 -0.022 0.000 0.961 74 S CB -1.514 61.673 63.200 -0.021 0.000 1.074 74 S HN 0.879 nan 8.310 nan 0.000 0.625 75 D N 0.541 120.920 120.400 -0.036 0.000 2.425 75 D HA 0.393 5.042 4.640 0.014 0.000 0.247 75 D C 0.973 177.253 176.300 -0.033 0.000 1.147 75 D CA 1.003 54.976 54.000 -0.044 0.000 0.879 75 D CB 0.854 41.614 40.800 -0.067 0.000 1.179 75 D HN 0.339 nan 8.370 nan 0.000 0.456 76 G N 3.881 112.665 108.800 -0.028 0.000 3.575 76 G HA2 0.062 4.031 3.960 0.014 0.000 0.273 76 G HA3 0.062 4.031 3.960 0.014 0.000 0.273 76 G C 0.947 175.831 174.900 -0.026 0.000 1.053 76 G CA -0.471 44.617 45.100 -0.020 0.000 0.803 76 G HN 0.634 nan 8.290 nan 0.000 0.528 77 I N 2.548 123.094 120.570 -0.039 0.000 2.943 77 I HA 0.064 4.243 4.170 0.014 0.000 0.296 77 I C -1.710 174.365 176.117 -0.069 0.000 1.220 77 I CA -1.322 59.948 61.300 -0.050 0.000 1.409 77 I CB 0.774 38.732 38.000 -0.071 0.000 1.374 77 I HN -0.035 nan 8.210 nan 0.000 0.545 78 P HA 0.121 nan 4.420 nan 0.000 0.266 78 P C -0.792 176.413 177.300 -0.158 0.000 1.195 78 P CA 0.402 63.451 63.100 -0.085 0.000 0.768 78 P CB 0.430 32.094 31.700 -0.060 0.000 0.838 79 I N 2.357 122.796 120.570 -0.219 0.000 2.377 79 I HA 0.263 4.442 4.170 0.014 0.000 0.293 79 I C -0.042 175.825 176.117 -0.417 0.000 0.987 79 I CA -1.022 60.037 61.300 -0.402 0.000 1.185 79 I CB 1.992 39.608 38.000 -0.639 0.000 1.341 79 I HN -0.033 nan 8.210 nan 0.000 0.455 80 V N 7.092 126.757 119.914 -0.414 0.000 2.293 80 V HA 0.329 4.457 4.120 0.014 0.000 0.275 80 V C -0.141 175.728 176.094 -0.374 0.000 1.021 80 V CA -0.379 61.720 62.300 -0.335 0.000 0.815 80 V CB 0.667 32.346 31.823 -0.240 0.000 1.025 80 V HN 0.408 nan 8.190 nan 0.000 0.448 81 F N 5.410 125.102 119.950 -0.429 0.000 2.380 81 F HA 0.572 5.108 4.527 0.014 0.000 0.325 81 F C 0.570 176.270 175.800 -0.168 0.000 1.136 81 F CA -0.374 57.421 58.000 -0.341 0.000 1.171 81 F CB 1.156 39.812 39.000 -0.574 0.000 1.230 81 F HN 0.407 nan 8.300 nan 0.000 0.554 82 I N -0.124 120.566 120.570 0.200 0.000 2.512 82 I HA 0.430 4.608 4.170 0.014 0.000 0.287 82 I C -0.639 175.592 176.117 0.190 0.000 1.069 82 I CA -0.545 60.870 61.300 0.192 0.000 1.056 82 I CB 1.641 39.761 38.000 0.199 0.000 1.229 82 I HN 0.479 nan 8.210 nan 0.000 0.429 83 T N 3.303 117.962 114.554 0.176 0.000 2.934 83 T HA 0.731 5.089 4.350 0.014 0.000 0.283 83 T C 0.713 175.389 174.700 -0.039 0.000 1.005 83 T CA 0.236 62.391 62.100 0.091 0.000 1.041 83 T CB 1.889 70.823 68.868 0.110 0.000 1.042 83 T HN 0.847 nan 8.240 nan 0.000 0.505 84 A N 2.036 124.719 122.820 -0.228 0.000 2.127 84 A HA 0.390 4.718 4.320 0.014 0.000 0.204 84 A C 0.339 177.592 177.584 -0.551 0.000 1.243 84 A CA 0.215 51.951 52.037 -0.501 0.000 0.887 84 A CB -0.196 18.320 19.000 -0.806 0.000 0.933 84 A HN 0.929 nan 8.150 nan 0.000 0.479 85 H N -3.188 115.892 119.070 0.017 0.000 2.797 85 H HA 0.555 5.120 4.556 0.014 0.000 0.372 85 H C 1.240 176.565 175.328 -0.005 0.000 1.168 85 H CA -0.275 55.775 56.048 0.003 0.000 1.163 85 H CB 1.728 31.489 29.762 -0.000 0.000 1.778 85 H HN 0.046 nan 8.280 nan 0.000 0.551 86 G N -0.225 108.650 108.800 0.124 0.000 2.492 86 G HA2 -0.160 3.809 3.960 0.014 0.000 0.214 86 G HA3 -0.160 3.809 3.960 0.014 0.000 0.214 86 G C 0.640 175.560 174.900 0.033 0.000 1.147 86 G CA 0.256 45.386 45.100 0.051 0.000 0.809 86 G HN 0.788 nan 8.290 nan 0.000 0.533 87 D N 0.974 121.398 120.400 0.040 0.000 2.392 87 D HA -0.048 4.601 4.640 0.014 0.000 0.228 87 D C 0.606 176.902 176.300 -0.007 0.000 1.003 87 D CA 0.435 54.437 54.000 0.002 0.000 0.917 87 D CB 0.108 40.896 40.800 -0.021 0.000 0.890 87 D HN 0.245 nan 8.370 nan 0.000 0.532 88 I N 0.835 121.409 120.570 0.006 0.000 2.500 88 I HA 0.304 4.482 4.170 0.014 0.000 0.286 88 I C -2.837 173.250 176.117 -0.051 0.000 1.063 88 I CA -2.278 59.012 61.300 -0.016 0.000 1.062 88 I CB 1.399 39.402 38.000 0.005 0.000 1.223 88 I HN -0.319 nan 8.210 nan 0.000 0.435 89 P HA 0.445 nan 4.420 nan 0.000 0.294 89 P C 0.013 177.201 177.300 -0.186 0.000 1.294 89 P CA -0.744 62.269 63.100 -0.145 0.000 0.827 89 P CB 0.997 32.624 31.700 -0.122 0.000 0.992 90 M N 1.028 120.435 119.600 -0.321 0.000 2.228 90 M HA 0.185 4.673 4.480 0.014 0.000 0.303 90 M C 0.009 176.171 176.300 -0.230 0.000 1.099 90 M CA 0.353 55.441 55.300 -0.352 0.000 1.171 90 M CB -0.636 31.483 32.600 -0.801 0.000 1.412 90 M HN 0.413 nan 8.290 nan 0.000 0.447 91 T N -0.992 113.478 114.554 -0.140 0.000 2.824 91 T HA 0.421 4.779 4.350 0.014 0.000 0.277 91 T C 1.198 175.869 174.700 -0.049 0.000 0.975 91 T CA -0.961 61.093 62.100 -0.077 0.000 0.966 91 T CB 1.206 70.051 68.868 -0.039 0.000 1.054 91 T HN 0.506 nan 8.240 nan 0.000 0.533 92 V N 0.490 120.388 119.914 -0.027 0.000 2.453 92 V HA -0.018 4.111 4.120 0.014 0.000 0.247 92 V C 2.951 179.059 176.094 0.023 0.000 1.048 92 V CA 1.501 63.799 62.300 -0.003 0.000 1.049 92 V CB -0.991 30.828 31.823 -0.006 0.000 0.672 92 V HN 0.857 nan 8.190 nan 0.000 0.457 93 R N 0.235 120.747 120.500 0.021 0.000 2.092 93 R HA -0.103 4.245 4.340 0.014 0.000 0.231 93 R C 2.318 178.659 176.300 0.068 0.000 1.119 93 R CA 1.460 57.582 56.100 0.037 0.000 0.970 93 R CB -0.341 29.974 30.300 0.026 0.000 0.864 93 R HN 0.498 nan 8.270 nan 0.000 0.440 94 A N 0.613 123.476 122.820 0.071 0.000 1.930 94 A HA -0.138 4.190 4.320 0.014 0.000 0.217 94 A C 2.150 179.873 177.584 0.231 0.000 1.175 94 A CA 1.228 53.344 52.037 0.133 0.000 0.627 94 A CB -0.326 18.706 19.000 0.053 0.000 0.815 94 A HN 0.280 nan 8.150 nan 0.000 0.443 95 M N -0.911 118.803 119.600 0.189 0.000 2.175 95 M HA -0.119 4.370 4.480 0.014 0.000 0.264 95 M C 2.042 178.432 176.300 0.151 0.000 1.063 95 M CA 1.510 56.944 55.300 0.224 0.000 1.119 95 M CB -0.328 32.356 32.600 0.141 0.000 1.377 95 M HN 0.328 nan 8.290 nan 0.000 0.415 96 K N 0.424 120.884 120.400 0.101 0.000 2.217 96 K HA 0.032 4.361 4.320 0.014 0.000 0.202 96 K C 1.205 177.850 176.600 0.074 0.000 1.051 96 K CA 0.849 57.180 56.287 0.073 0.000 0.952 96 K CB -0.078 32.451 32.500 0.049 0.000 0.736 96 K HN 0.195 nan 8.250 nan 0.000 0.453 97 A N 1.160 124.037 122.820 0.094 0.000 2.604 97 A HA 0.249 4.577 4.320 0.014 0.000 0.248 97 A C 0.914 178.550 177.584 0.087 0.000 1.466 97 A CA 0.540 52.629 52.037 0.088 0.000 1.222 97 A CB -1.280 17.785 19.000 0.109 0.000 0.945 97 A HN 0.420 nan 8.150 nan 0.000 0.600 98 G N -1.333 107.509 108.800 0.069 0.000 2.198 98 G HA2 0.054 4.022 3.960 0.014 0.000 0.260 98 G HA3 0.054 4.022 3.960 0.014 0.000 0.260 98 G C 0.404 175.318 174.900 0.024 0.000 1.025 98 G CA 0.354 45.476 45.100 0.037 0.000 0.769 98 G HN 1.808 nan 8.290 nan 0.000 0.507 99 A N -0.155 122.717 122.820 0.086 0.000 2.450 99 A HA 0.674 5.003 4.320 0.014 0.000 0.255 99 A C 1.412 179.007 177.584 0.019 0.000 1.096 99 A CA 0.016 52.083 52.037 0.049 0.000 0.778 99 A CB 0.251 19.361 19.000 0.184 0.000 1.031 99 A HN 0.354 nan 8.150 nan 0.000 0.494 100 I N 0.544 121.079 120.570 -0.059 0.000 2.494 100 I HA 0.123 4.301 4.170 0.014 0.000 0.250 100 I C 1.021 177.137 176.117 -0.002 0.000 1.112 100 I CA 1.365 62.647 61.300 -0.031 0.000 1.438 100 I CB -0.944 37.015 38.000 -0.068 0.000 1.111 100 I HN 0.865 nan 8.210 nan 0.000 0.431 101 E N -0.999 119.165 120.200 -0.060 0.000 2.396 101 E HA 0.352 4.710 4.350 0.014 0.000 0.280 101 E C -1.825 174.719 176.600 -0.095 0.000 1.065 101 E CA -0.512 55.898 56.400 0.017 0.000 0.831 101 E CB 1.528 31.231 29.700 0.004 0.000 1.272 101 E HN -0.155 nan 8.360 nan 0.000 0.443 102 F N 2.477 122.477 119.950 0.084 0.000 2.449 102 F HA 0.483 5.018 4.527 0.014 0.000 0.342 102 F C -0.574 175.271 175.800 0.075 0.000 1.127 102 F CA -0.507 57.553 58.000 0.100 0.000 0.975 102 F CB 1.238 40.275 39.000 0.062 0.000 1.146 102 F HN 0.223 nan 8.300 nan 0.000 0.444 103 L N 5.929 127.280 121.223 0.213 0.000 2.329 103 L HA 0.586 4.934 4.340 0.014 0.000 0.279 103 L C -2.368 174.637 176.870 0.225 0.000 1.014 103 L CA -2.094 52.859 54.840 0.189 0.000 0.814 103 L CB 1.950 44.085 42.059 0.126 0.000 1.257 103 L HN 0.323 nan 8.230 nan 0.000 0.424 104 P HA 0.229 nan 4.420 nan 0.000 0.276 104 P C -1.279 176.079 177.300 0.096 0.000 1.252 104 P CA -0.606 62.563 63.100 0.115 0.000 0.802 104 P CB 1.218 32.957 31.700 0.065 0.000 1.035 105 K N 1.621 122.003 120.400 -0.030 0.000 2.182 105 K HA 0.499 4.828 4.320 0.014 0.000 0.262 105 K C -2.058 174.415 176.600 -0.212 0.000 0.957 105 K CA -1.566 54.601 56.287 -0.200 0.000 0.842 105 K CB 0.444 32.833 32.500 -0.184 0.000 1.099 105 K HN 0.397 nan 8.250 nan 0.000 0.438 106 P HA 0.194 nan 4.420 nan 0.000 0.274 106 P C -1.036 176.036 177.300 -0.381 0.000 1.246 106 P CA -0.356 62.380 63.100 -0.607 0.000 0.795 106 P CB 0.342 31.762 31.700 -0.467 0.000 1.006 107 F N -2.311 117.638 119.950 -0.003 0.000 2.538 107 F HA 0.446 4.983 4.527 0.016 0.000 0.325 107 F C 0.407 176.210 175.800 0.004 0.000 1.066 107 F CA -1.979 56.023 58.000 0.003 0.000 0.946 107 F CB 0.455 39.457 39.000 0.002 0.000 1.199 107 F HN 0.230 nan 8.300 nan 0.000 0.473 108 E N 2.061 122.413 120.200 0.253 0.000 2.168 108 E HA -0.040 4.318 4.350 0.014 0.000 0.254 108 E C 0.541 177.233 176.600 0.153 0.000 1.228 108 E CA 0.196 56.692 56.400 0.160 0.000 0.956 108 E CB 0.185 29.942 29.700 0.095 0.000 1.031 108 E HN 0.822 nan 8.360 nan 0.000 0.441 109 E N 2.601 122.906 120.200 0.175 0.000 2.301 109 E HA -0.307 4.052 4.350 0.014 0.000 0.202 109 E C 1.523 178.135 176.600 0.020 0.000 1.017 109 E CA 0.988 57.450 56.400 0.102 0.000 0.831 109 E CB 0.140 29.908 29.700 0.112 0.000 0.742 109 E HN 0.437 nan 8.360 nan 0.000 0.491 110 Q N 0.136 119.956 119.800 0.034 0.000 2.187 110 Q HA -0.005 4.343 4.340 0.014 0.000 0.199 110 Q C 1.770 177.772 176.000 0.002 0.000 0.957 110 Q CA 1.433 57.247 55.803 0.019 0.000 0.857 110 Q CB -0.088 28.667 28.738 0.028 0.000 0.929 110 Q HN 0.246 nan 8.270 nan 0.000 0.453 111 A N -0.120 122.702 122.820 0.004 0.000 1.930 111 A HA -0.026 4.302 4.320 0.014 0.000 0.215 111 A C 1.904 179.451 177.584 -0.062 0.000 1.176 111 A CA 1.010 53.043 52.037 -0.007 0.000 0.632 111 A CB -0.664 18.352 19.000 0.026 0.000 0.819 111 A HN 0.421 nan 8.150 nan 0.000 0.445 112 L N 0.114 121.257 121.223 -0.135 0.000 1.955 112 L HA -0.166 4.183 4.340 0.014 0.000 0.213 112 L C 2.327 179.089 176.870 -0.181 0.000 1.072 112 L CA 1.944 56.628 54.840 -0.259 0.000 0.755 112 L CB -0.790 40.961 42.059 -0.515 0.000 0.888 112 L HN 0.407 nan 8.230 nan 0.000 0.432 113 L N -0.496 120.653 121.223 -0.123 0.000 2.021 113 L HA -0.332 4.017 4.340 0.014 0.000 0.215 113 L C 2.325 179.177 176.870 -0.029 0.000 1.074 113 L CA 1.772 56.581 54.840 -0.052 0.000 0.760 113 L CB -0.855 41.209 42.059 0.008 0.000 0.889 113 L HN 0.370 nan 8.230 nan 0.000 0.433 114 D N -0.215 120.171 120.400 -0.023 0.000 2.108 114 D HA -0.234 4.414 4.640 0.014 0.000 0.190 114 D C 2.177 178.461 176.300 -0.028 0.000 0.995 114 D CA 1.752 55.746 54.000 -0.009 0.000 0.834 114 D CB -0.308 40.490 40.800 -0.003 0.000 0.967 114 D HN 0.368 nan 8.370 nan 0.000 0.446 115 A N 0.422 123.210 122.820 -0.055 0.000 1.892 115 A HA -0.206 4.123 4.320 0.014 0.000 0.218 115 A C 2.427 179.949 177.584 -0.103 0.000 1.188 115 A CA 1.545 53.538 52.037 -0.074 0.000 0.631 115 A CB -0.929 18.013 19.000 -0.095 0.000 0.822 115 A HN 0.293 nan 8.150 nan 0.000 0.447 116 I N -0.648 119.832 120.570 -0.150 0.000 2.394 116 I HA -0.238 3.940 4.170 0.014 0.000 0.251 116 I C 2.470 178.497 176.117 -0.150 0.000 1.136 116 I CA 1.404 62.575 61.300 -0.216 0.000 1.425 116 I CB -0.428 37.348 38.000 -0.373 0.000 1.079 116 I HN 0.445 nan 8.210 nan 0.000 0.425 117 E N 0.418 120.583 120.200 -0.058 0.000 2.017 117 E HA -0.292 4.067 4.350 0.014 0.000 0.193 117 E C 2.132 178.746 176.600 0.023 0.000 0.997 117 E CA 1.107 57.528 56.400 0.035 0.000 0.804 117 E CB -0.156 29.590 29.700 0.076 0.000 0.757 117 E HN 0.266 nan 8.360 nan 0.000 0.448 118 Q N 0.245 120.048 119.800 0.005 0.000 2.217 118 Q HA -0.153 4.195 4.340 0.014 0.000 0.209 118 Q C 1.876 177.876 176.000 0.000 0.000 0.988 118 Q CA 1.843 57.650 55.803 0.007 0.000 0.878 118 Q CB -0.578 28.159 28.738 -0.001 0.000 0.909 118 Q HN 0.348 nan 8.270 nan 0.000 0.424 119 G N -0.798 107.986 108.800 -0.027 0.000 2.396 119 G HA2 -0.121 3.847 3.960 0.014 0.000 0.214 119 G HA3 -0.121 3.847 3.960 0.014 0.000 0.214 119 G C 1.299 176.198 174.900 -0.002 0.000 1.166 119 G CA 0.446 45.523 45.100 -0.038 0.000 0.793 119 G HN 0.353 nan 8.290 nan 0.000 0.533 120 L N 0.081 121.309 121.223 0.010 0.000 2.017 120 L HA -0.120 4.228 4.340 0.014 0.000 0.208 120 L C 2.951 179.932 176.870 0.186 0.000 1.073 120 L CA 1.545 56.445 54.840 0.099 0.000 0.745 120 L CB -0.393 41.740 42.059 0.124 0.000 0.894 120 L HN 0.268 nan 8.230 nan 0.000 0.432 121 Q N 0.723 120.590 119.800 0.112 0.000 2.045 121 Q HA -0.236 4.112 4.340 0.014 0.000 0.206 121 Q C 2.110 178.154 176.000 0.075 0.000 0.991 121 Q CA 1.995 57.849 55.803 0.086 0.000 0.851 121 Q CB -0.518 28.254 28.738 0.057 0.000 0.911 121 Q HN 0.455 nan 8.270 nan 0.000 0.418 122 L N 0.412 121.671 121.223 0.060 0.000 2.141 122 L HA -0.131 4.218 4.340 0.014 0.000 0.209 122 L C 2.495 179.404 176.870 0.065 0.000 1.094 122 L CA 1.403 56.271 54.840 0.047 0.000 0.763 122 L CB -0.536 41.540 42.059 0.028 0.000 0.908 122 L HN 0.488 nan 8.230 nan 0.000 0.437 123 N N 0.010 118.774 118.700 0.106 0.000 2.142 123 N HA -0.166 4.582 4.740 0.014 0.000 0.186 123 N C 1.875 177.493 175.510 0.180 0.000 1.023 123 N CA 1.059 54.198 53.050 0.148 0.000 0.852 123 N CB 0.123 38.710 38.487 0.167 0.000 0.998 123 N HN 0.298 nan 8.380 nan 0.000 0.424 124 A N 0.836 123.759 122.820 0.172 0.000 2.015 124 A HA -0.111 4.217 4.320 0.014 0.000 0.219 124 A C 1.921 179.500 177.584 -0.008 0.000 1.163 124 A CA 1.099 53.120 52.037 -0.026 0.000 0.646 124 A CB -0.295 18.621 19.000 -0.140 0.000 0.806 124 A HN 0.448 nan 8.150 nan 0.000 0.448 125 E N -0.567 119.647 120.200 0.023 0.000 2.051 125 E HA -0.090 4.268 4.350 0.014 0.000 0.189 125 E C 2.266 178.876 176.600 0.016 0.000 0.979 125 E CA 0.667 57.075 56.400 0.014 0.000 0.803 125 E CB -0.131 29.580 29.700 0.019 0.000 0.761 125 E HN 0.501 nan 8.360 nan 0.000 0.451 126 R N 0.570 121.086 120.500 0.026 0.000 2.152 126 R HA -0.054 4.294 4.340 0.014 0.000 0.232 126 R C 2.320 178.632 176.300 0.020 0.000 1.117 126 R CA 0.827 56.940 56.100 0.022 0.000 0.981 126 R CB -0.058 30.257 30.300 0.025 0.000 0.870 126 R HN 0.050 nan 8.270 nan 0.000 0.451 127 R N 0.423 120.940 120.500 0.028 0.000 2.062 127 R HA -0.080 4.269 4.340 0.014 0.000 0.226 127 R C 2.304 178.606 176.300 0.004 0.000 1.125 127 R CA 1.276 57.389 56.100 0.022 0.000 0.966 127 R CB -0.056 30.265 30.300 0.035 0.000 0.861 127 R HN 0.261 nan 8.270 nan 0.000 0.433 128 Q N 0.014 119.810 119.800 -0.007 0.000 2.061 128 Q HA -0.105 4.243 4.340 0.014 0.000 0.204 128 Q C 1.565 177.564 176.000 -0.001 0.000 0.984 128 Q CA 1.649 57.447 55.803 -0.009 0.000 0.846 128 Q CB -0.117 28.613 28.738 -0.013 0.000 0.902 128 Q HN 0.297 nan 8.270 nan 0.000 0.421 129 A N 0.334 123.155 122.820 0.002 0.000 2.236 129 A HA -0.015 4.314 4.320 0.014 0.000 0.214 129 A C 1.157 178.741 177.584 -0.001 0.000 1.287 129 A CA 0.429 52.468 52.037 0.003 0.000 0.909 129 A CB -0.152 18.851 19.000 0.005 0.000 0.839 129 A HN 0.218 nan 8.150 nan 0.000 0.486 130 R N -2.264 118.236 120.500 -0.001 0.000 2.650 130 R HA 0.101 4.450 4.340 0.014 0.000 0.212 130 R C 1.224 177.523 176.300 -0.001 0.000 0.904 130 R CA 0.389 56.486 56.100 -0.004 0.000 1.021 130 R CB 0.253 30.551 30.300 -0.003 0.000 1.519 130 R HN 0.481 nan 8.270 nan 0.000 0.639 131 E N 0.040 120.241 120.200 0.002 0.000 2.318 131 E HA 0.030 4.389 4.350 0.014 0.000 0.193 131 E C 1.107 177.712 176.600 0.008 0.000 0.998 131 E CA 0.925 57.328 56.400 0.005 0.000 0.859 131 E CB 0.414 30.117 29.700 0.005 0.000 0.812 131 E HN 0.094 nan 8.360 nan 0.000 0.492 132 T N 0.759 115.317 114.554 0.007 0.000 2.698 132 T HA -0.126 4.233 4.350 0.014 0.000 0.260 132 T C 1.670 176.379 174.700 0.015 0.000 1.044 132 T CA 1.018 63.125 62.100 0.013 0.000 1.149 132 T CB -0.095 68.780 68.868 0.011 0.000 0.864 132 T HN 0.125 nan 8.240 nan 0.000 0.419 133 Q N 0.539 120.343 119.800 0.006 0.000 2.364 133 Q HA -0.078 4.271 4.340 0.014 0.000 0.207 133 Q C 1.684 177.677 176.000 -0.010 0.000 0.970 133 Q CA 0.811 56.612 55.803 -0.004 0.000 0.888 133 Q CB -0.006 28.720 28.738 -0.019 0.000 0.951 133 Q HN 0.406 nan 8.270 nan 0.000 0.469 134 D N 0.740 121.138 120.400 -0.002 0.000 2.120 134 D HA -0.112 4.537 4.640 0.014 0.000 0.202 134 D C 1.672 177.985 176.300 0.020 0.000 0.972 134 D CA 1.055 55.056 54.000 0.002 0.000 0.837 134 D CB 0.008 40.810 40.800 0.003 0.000 0.989 134 D HN 0.217 nan 8.370 nan 0.000 0.469 135 Q N -0.267 119.549 119.800 0.028 0.000 2.224 135 Q HA -0.032 4.316 4.340 0.014 0.000 0.203 135 Q C 1.787 177.831 176.000 0.073 0.000 0.970 135 Q CA 0.267 56.096 55.803 0.044 0.000 0.865 135 Q CB 0.058 28.817 28.738 0.036 0.000 0.922 135 Q HN 0.158 nan 8.270 nan 0.000 0.445 136 L N 0.450 121.714 121.223 0.068 0.000 2.622 136 L HA -0.077 4.271 4.340 0.014 0.000 0.233 136 L C 0.887 177.816 176.870 0.099 0.000 1.156 136 L CA 1.260 56.161 54.840 0.101 0.000 0.866 136 L CB 0.224 42.311 42.059 0.047 0.000 0.980 136 L HN 0.102 nan 8.230 nan 0.000 0.448 137 E N -2.629 117.618 120.200 0.079 0.000 2.571 137 E HA 0.005 4.364 4.350 0.014 0.000 0.222 137 E C 1.620 178.286 176.600 0.109 0.000 0.904 137 E CA -0.022 56.423 56.400 0.076 0.000 1.157 137 E CB 0.315 30.011 29.700 -0.007 0.000 1.158 137 E HN 0.485 nan 8.360 nan 0.000 0.540 138 Q N 0.831 120.685 119.800 0.090 0.000 2.046 138 Q HA -0.070 4.278 4.340 0.014 0.000 0.200 138 Q C 2.201 178.260 176.000 0.098 0.000 0.975 138 Q CA 1.094 56.943 55.803 0.076 0.000 0.836 138 Q CB 0.062 28.831 28.738 0.053 0.000 0.896 138 Q HN 0.264 nan 8.270 nan 0.000 0.428 139 L N -0.458 120.843 121.223 0.130 0.000 2.012 139 L HA -0.202 4.147 4.340 0.014 0.000 0.210 139 L C 2.237 179.166 176.870 0.098 0.000 1.073 139 L CA 1.264 56.170 54.840 0.110 0.000 0.748 139 L CB -0.446 41.695 42.059 0.138 0.000 0.891 139 L HN 0.216 nan 8.230 nan 0.000 0.431 140 F N -0.342 119.615 119.950 0.012 0.000 2.365 140 F HA -0.136 4.405 4.527 0.023 0.000 0.300 140 F C 2.766 178.570 175.800 0.007 0.000 1.090 140 F CA 0.963 58.970 58.000 0.011 0.000 1.408 140 F CB -0.418 38.594 39.000 0.019 0.000 1.060 140 F HN -0.042 nan 8.300 nan 0.000 0.534 141 S N -0.565 115.235 115.700 0.166 0.000 2.382 141 S HA -0.178 4.300 4.470 0.014 0.000 0.228 141 S C 2.265 176.891 174.600 0.043 0.000 1.027 141 S CA 1.432 59.686 58.200 0.089 0.000 0.991 141 S CB -0.502 62.738 63.200 0.067 0.000 0.823 141 S HN 0.485 nan 8.310 nan 0.000 0.469 142 S N 0.907 116.622 115.700 0.025 0.000 2.547 142 S HA 0.093 4.571 4.470 0.014 0.000 0.235 142 S C 0.570 175.158 174.600 -0.019 0.000 0.980 142 S CA 0.092 58.293 58.200 0.001 0.000 0.941 142 S CB -0.660 62.537 63.200 -0.005 0.000 0.763 142 S HN 0.358 nan 8.310 nan 0.000 0.532 143 L N 2.588 123.790 121.223 -0.036 0.000 2.439 143 L HA 0.289 4.637 4.340 0.014 0.000 0.269 143 L C 1.349 178.202 176.870 -0.027 0.000 1.179 143 L CA -0.348 54.459 54.840 -0.056 0.000 0.828 143 L CB 0.585 42.587 42.059 -0.095 0.000 1.106 143 L HN 0.316 nan 8.230 nan 0.000 0.467 144 T N -1.048 113.485 114.554 -0.035 0.000 2.833 144 T HA 0.261 4.619 4.350 0.014 0.000 0.292 144 T C 1.146 175.821 174.700 -0.041 0.000 1.031 144 T CA -0.048 62.036 62.100 -0.026 0.000 0.937 144 T CB 1.278 70.135 68.868 -0.017 0.000 1.256 144 T HN 0.657 nan 8.240 nan 0.000 0.551 145 G N -0.667 108.111 108.800 -0.036 0.000 2.494 145 G HA2 0.014 3.982 3.960 0.014 0.000 0.216 145 G HA3 0.014 3.982 3.960 0.014 0.000 0.216 145 G C 1.684 176.541 174.900 -0.072 0.000 1.140 145 G CA -0.145 44.933 45.100 -0.037 0.000 0.801 145 G HN 0.720 nan 8.290 nan 0.000 0.536 146 R N 0.433 120.866 120.500 -0.111 0.000 2.093 146 R HA 0.121 4.470 4.340 0.014 0.000 0.224 146 R C 2.337 178.425 176.300 -0.355 0.000 1.101 146 R CA 0.993 56.974 56.100 -0.198 0.000 0.979 146 R CB -0.135 30.051 30.300 -0.189 0.000 0.877 146 R HN 0.379 nan 8.270 nan 0.000 0.441 147 E N 0.873 120.871 120.200 -0.336 0.000 2.051 147 E HA -0.215 4.143 4.350 0.014 0.000 0.192 147 E C 2.024 178.526 176.600 -0.164 0.000 0.991 147 E CA 0.778 57.005 56.400 -0.288 0.000 0.799 147 E CB -0.042 29.560 29.700 -0.163 0.000 0.748 147 E HN 0.240 nan 8.360 nan 0.000 0.449 148 Q N 0.897 120.632 119.800 -0.108 0.000 2.226 148 Q HA -0.215 4.134 4.340 0.014 0.000 0.204 148 Q C 1.887 177.864 176.000 -0.039 0.000 0.975 148 Q CA 1.349 57.121 55.803 -0.051 0.000 0.866 148 Q CB 0.105 28.835 28.738 -0.012 0.000 0.915 148 Q HN 0.424 nan 8.270 nan 0.000 0.440 149 Q N -0.879 118.882 119.800 -0.064 0.000 2.187 149 Q HA -0.036 4.312 4.340 0.014 0.000 0.199 149 Q C 2.032 178.005 176.000 -0.046 0.000 0.957 149 Q CA 0.902 56.678 55.803 -0.044 0.000 0.857 149 Q CB 0.402 29.113 28.738 -0.045 0.000 0.929 149 Q HN 0.189 nan 8.270 nan 0.000 0.453 150 V N 0.729 120.594 119.914 -0.081 0.000 2.871 150 V HA -0.177 3.951 4.120 0.014 0.000 0.256 150 V C 1.905 177.980 176.094 -0.031 0.000 1.082 150 V CA 0.770 63.039 62.300 -0.051 0.000 1.105 150 V CB -0.116 31.672 31.823 -0.058 0.000 0.713 150 V HN 0.259 nan 8.190 nan 0.000 0.473 151 L N 0.064 121.262 121.223 -0.041 0.000 1.961 151 L HA -0.139 4.210 4.340 0.014 0.000 0.209 151 L C 2.421 179.293 176.870 0.003 0.000 1.075 151 L CA 2.067 56.893 54.840 -0.024 0.000 0.749 151 L CB -0.952 41.087 42.059 -0.034 0.000 0.890 151 L HN 0.303 nan 8.230 nan 0.000 0.433 152 Q N -0.917 118.892 119.800 0.014 0.000 2.522 152 Q HA -0.193 4.155 4.340 0.014 0.000 0.216 152 Q C 1.676 177.684 176.000 0.014 0.000 0.986 152 Q CA 1.090 56.907 55.803 0.025 0.000 0.901 152 Q CB -0.023 28.732 28.738 0.028 0.000 0.954 152 Q HN 0.584 nan 8.270 nan 0.000 0.502 153 L N -2.142 119.085 121.223 0.006 0.000 2.537 153 L HA 0.042 4.390 4.340 0.014 0.000 0.224 153 L C 2.025 178.898 176.870 0.005 0.000 1.065 153 L CA 0.446 55.289 54.840 0.006 0.000 0.860 153 L CB 0.068 42.130 42.059 0.004 0.000 1.086 153 L HN 0.091 nan 8.230 nan 0.000 0.482 154 T N 1.318 115.874 114.554 0.003 0.000 2.732 154 T HA -0.103 4.256 4.350 0.014 0.000 0.261 154 T C 1.824 176.523 174.700 -0.002 0.000 1.040 154 T CA 1.530 63.631 62.100 0.001 0.000 1.145 154 T CB -0.221 68.646 68.868 -0.002 0.000 0.866 154 T HN 0.391 nan 8.240 nan 0.000 0.427 155 I N -0.194 120.376 120.570 0.001 0.000 2.953 155 I HA -0.029 4.149 4.170 0.014 0.000 0.271 155 I C 1.990 178.107 176.117 -0.000 0.000 1.286 155 I CA 1.387 62.687 61.300 -0.000 0.000 1.449 155 I CB -0.370 37.639 38.000 0.015 0.000 1.086 155 I HN -0.003 nan 8.210 nan 0.000 0.483 156 R N 1.124 121.625 120.500 0.003 0.000 2.317 156 R HA 0.261 4.610 4.340 0.014 0.000 0.208 156 R C 1.423 177.723 176.300 -0.000 0.000 0.914 156 R CA 0.595 56.697 56.100 0.003 0.000 1.060 156 R CB 0.403 30.706 30.300 0.006 0.000 1.015 156 R HN 0.673 nan 8.270 nan 0.000 0.498 157 G N 0.643 109.442 108.800 -0.002 0.000 2.184 157 G HA2 -0.219 3.749 3.960 0.014 0.000 0.206 157 G HA3 -0.219 3.749 3.960 0.014 0.000 0.206 157 G C 0.146 175.045 174.900 -0.001 0.000 0.995 157 G CA -0.529 44.568 45.100 -0.004 0.000 0.651 157 G HN 0.101 nan 8.290 nan 0.000 0.511 158 L N 0.176 121.400 121.223 0.001 0.000 2.472 158 L HA 0.658 5.006 4.340 0.014 0.000 0.260 158 L C 0.943 177.816 176.870 0.004 0.000 1.209 158 L CA -0.315 54.527 54.840 0.003 0.000 0.817 158 L CB 0.728 42.791 42.059 0.006 0.000 1.106 158 L HN 0.312 nan 8.230 nan 0.000 0.479 159 M N 0.805 120.408 119.600 0.005 0.000 2.598 159 M HA 0.283 4.771 4.480 0.014 0.000 0.317 159 M C 0.931 177.237 176.300 0.010 0.000 1.201 159 M CA -0.155 55.149 55.300 0.006 0.000 0.971 159 M CB 1.413 34.016 32.600 0.004 0.000 1.657 159 M HN 0.354 nan 8.290 nan 0.000 0.470 160 N N 1.225 119.932 118.700 0.011 0.000 2.036 160 N HA -0.237 4.511 4.740 0.014 0.000 0.199 160 N C 1.152 176.670 175.510 0.014 0.000 1.036 160 N CA 1.980 55.039 53.050 0.015 0.000 0.870 160 N CB -0.307 38.188 38.487 0.013 0.000 1.055 160 N HN 0.577 nan 8.380 nan 0.000 0.436 161 K N 0.724 121.130 120.400 0.010 0.000 2.044 161 K HA -0.169 4.159 4.320 0.014 0.000 0.210 161 K C 1.946 178.552 176.600 0.010 0.000 1.049 161 K CA 1.448 57.740 56.287 0.008 0.000 0.927 161 K CB 0.016 32.520 32.500 0.005 0.000 0.713 161 K HN 0.346 nan 8.250 nan 0.000 0.443 162 Q N 0.083 119.888 119.800 0.009 0.000 2.119 162 Q HA -0.159 4.189 4.340 0.014 0.000 0.201 162 Q C 2.218 178.225 176.000 0.012 0.000 0.972 162 Q CA 1.334 57.142 55.803 0.009 0.000 0.847 162 Q CB -0.290 28.452 28.738 0.007 0.000 0.903 162 Q HN 0.421 nan 8.270 nan 0.000 0.433 163 I N 1.664 122.243 120.570 0.015 0.000 2.226 163 I HA -0.263 3.915 4.170 0.014 0.000 0.245 163 I C 2.579 178.710 176.117 0.023 0.000 1.100 163 I CA 1.013 62.324 61.300 0.019 0.000 1.374 163 I CB -0.590 37.424 38.000 0.024 0.000 1.057 163 I HN 0.134 nan 8.210 nan 0.000 0.413 164 A N 1.168 124.003 122.820 0.025 0.000 1.837 164 A HA -0.176 4.153 4.320 0.014 0.000 0.216 164 A C 2.241 179.836 177.584 0.019 0.000 1.210 164 A CA 1.861 53.913 52.037 0.025 0.000 0.632 164 A CB -1.700 17.312 19.000 0.019 0.000 0.843 164 A HN 0.445 nan 8.150 nan 0.000 0.448 165 G N -1.460 107.348 108.800 0.014 0.000 3.158 165 G HA2 0.115 4.083 3.960 0.014 0.000 0.204 165 G HA3 0.115 4.083 3.960 0.014 0.000 0.204 165 G C 0.775 175.682 174.900 0.011 0.000 1.226 165 G CA 0.809 45.915 45.100 0.011 0.000 1.039 165 G HN 0.530 nan 8.290 nan 0.000 0.496 166 E N -1.222 118.985 120.200 0.013 0.000 2.633 166 E HA 0.164 4.522 4.350 0.014 0.000 0.222 166 E C 1.649 178.256 176.600 0.013 0.000 0.899 166 E CA -0.061 56.346 56.400 0.012 0.000 1.292 166 E CB 0.485 30.191 29.700 0.011 0.000 1.257 166 E HN 0.454 nan 8.360 nan 0.000 0.626 167 L N -0.515 120.718 121.223 0.018 0.000 2.966 167 L HA 0.318 4.667 4.340 0.014 0.000 0.262 167 L C 0.796 177.680 176.870 0.022 0.000 1.165 167 L CA 0.346 55.198 54.840 0.020 0.000 0.978 167 L CB 1.074 43.150 42.059 0.028 0.000 1.337 167 L HN 0.124 nan 8.230 nan 0.000 0.563 168 G N 2.732 111.544 108.800 0.020 0.000 2.370 168 G HA2 -0.263 3.706 3.960 0.014 0.000 0.293 168 G HA3 -0.263 3.706 3.960 0.014 0.000 0.293 168 G C -0.103 174.811 174.900 0.023 0.000 0.992 168 G CA 0.841 45.951 45.100 0.018 0.000 1.247 168 G HN 0.472 nan 8.290 nan 0.000 0.505 169 I N -2.804 117.783 120.570 0.028 0.000 3.145 169 I HA 0.908 5.087 4.170 0.014 0.000 0.313 169 I C 0.487 176.615 176.117 0.017 0.000 1.122 169 I CA -1.486 59.832 61.300 0.030 0.000 0.987 169 I CB 1.849 39.885 38.000 0.059 0.000 1.236 169 I HN 0.501 nan 8.210 nan 0.000 0.453 170 A N 1.542 124.365 122.820 0.005 0.000 2.477 170 A HA 0.128 4.456 4.320 0.014 0.000 0.246 170 A C 1.148 178.729 177.584 -0.005 0.000 1.078 170 A CA 0.129 52.162 52.037 -0.006 0.000 0.770 170 A CB 0.283 19.271 19.000 -0.020 0.000 1.011 170 A HN 0.995 nan 8.150 nan 0.000 0.494 171 E N 2.029 122.227 120.200 -0.003 0.000 2.070 171 E HA -0.193 4.166 4.350 0.014 0.000 0.197 171 E C 1.532 178.124 176.600 -0.012 0.000 1.004 171 E CA 1.919 58.318 56.400 -0.001 0.000 0.805 171 E CB -0.149 29.550 29.700 -0.002 0.000 0.744 171 E HN 0.484 nan 8.360 nan 0.000 0.451 172 V N 0.869 120.768 119.914 -0.025 0.000 2.453 172 V HA -0.313 3.815 4.120 0.014 0.000 0.252 172 V C 2.265 178.316 176.094 -0.071 0.000 1.068 172 V CA 2.273 64.547 62.300 -0.042 0.000 1.070 172 V CB -0.705 31.091 31.823 -0.045 0.000 0.664 172 V HN 0.480 nan 8.190 nan 0.000 0.461 173 T N -0.317 114.187 114.554 -0.082 0.000 2.746 173 T HA -0.175 4.183 4.350 0.014 0.000 0.267 173 T C 1.878 176.475 174.700 -0.172 0.000 1.039 173 T CA 1.717 63.712 62.100 -0.175 0.000 1.142 173 T CB -0.263 68.525 68.868 -0.134 0.000 0.866 173 T HN 0.368 nan 8.240 nan 0.000 0.444 174 V N 1.467 121.371 119.914 -0.017 0.000 2.295 174 V HA -0.198 3.930 4.120 0.014 0.000 0.246 174 V C 2.445 178.570 176.094 0.051 0.000 1.049 174 V CA 1.588 63.929 62.300 0.069 0.000 1.024 174 V CB -0.618 31.245 31.823 0.067 0.000 0.648 174 V HN 0.430 nan 8.190 nan 0.000 0.447 175 K N -0.099 120.309 120.400 0.014 0.000 2.107 175 K HA -0.213 4.116 4.320 0.014 0.000 0.211 175 K C 1.994 178.616 176.600 0.037 0.000 1.049 175 K CA 1.921 58.220 56.287 0.020 0.000 0.927 175 K CB -0.457 32.037 32.500 -0.010 0.000 0.714 175 K HN 0.390 nan 8.250 nan 0.000 0.452 176 V N 0.332 120.232 119.914 -0.023 0.000 2.346 176 V HA -0.197 3.932 4.120 0.014 0.000 0.244 176 V C 2.087 178.226 176.094 0.075 0.000 1.037 176 V CA 1.505 63.792 62.300 -0.022 0.000 1.029 176 V CB -0.577 31.168 31.823 -0.130 0.000 0.663 176 V HN 0.319 nan 8.190 nan 0.000 0.454 177 H N 0.582 119.674 119.070 0.036 0.000 2.265 177 H HA -0.174 4.391 4.556 0.014 0.000 0.295 177 H C 2.471 177.812 175.328 0.022 0.000 1.084 177 H CA 2.400 58.462 56.048 0.023 0.000 1.261 177 H CB -0.337 29.430 29.762 0.008 0.000 1.360 177 H HN 0.275 nan 8.280 nan 0.000 0.487 178 R N -0.125 120.471 120.500 0.160 0.000 2.094 178 R HA -0.182 4.166 4.340 0.014 0.000 0.239 178 R C 2.427 178.771 176.300 0.072 0.000 1.137 178 R CA 1.702 57.850 56.100 0.080 0.000 0.943 178 R CB -0.478 29.857 30.300 0.060 0.000 0.850 178 R HN 0.453 nan 8.270 nan 0.000 0.433 179 H N 0.197 119.276 119.070 0.015 0.000 2.492 179 H HA -0.110 4.455 4.556 0.016 0.000 0.296 179 H C 1.022 176.351 175.328 0.001 0.000 1.095 179 H CA 1.617 57.666 56.048 0.001 0.000 1.281 179 H CB 0.138 29.896 29.762 -0.005 0.000 1.374 179 H HN 0.291 nan 8.280 nan 0.000 0.545 180 N N 0.454 119.200 118.700 0.077 0.000 2.258 180 N HA -0.031 4.718 4.740 0.014 0.000 0.183 180 N C 2.385 177.861 175.510 -0.057 0.000 1.029 180 N CA 0.712 53.779 53.050 0.028 0.000 0.857 180 N CB -0.195 38.359 38.487 0.111 0.000 1.008 180 N HN 0.328 nan 8.380 nan 0.000 0.433 181 I N 1.849 122.392 120.570 -0.045 0.000 2.074 181 I HA -0.365 3.813 4.170 0.014 0.000 0.238 181 I C 2.245 178.283 176.117 -0.131 0.000 1.037 181 I CA 1.294 62.533 61.300 -0.102 0.000 1.301 181 I CB -0.335 37.608 38.000 -0.095 0.000 1.016 181 I HN 0.109 nan 8.210 nan 0.000 0.400 182 M N -0.298 119.226 119.600 -0.127 0.000 2.108 182 M HA -0.309 4.180 4.480 0.014 0.000 0.257 182 M C 2.273 178.485 176.300 -0.146 0.000 1.071 182 M CA 1.883 57.102 55.300 -0.135 0.000 1.093 182 M CB -1.395 31.118 32.600 -0.146 0.000 1.345 182 M HN 0.441 nan 8.290 nan 0.000 0.403 183 Q N 0.420 120.110 119.800 -0.184 0.000 2.049 183 Q HA -0.127 4.222 4.340 0.014 0.000 0.198 183 Q C 2.054 177.997 176.000 -0.094 0.000 0.971 183 Q CA 1.164 56.877 55.803 -0.150 0.000 0.833 183 Q CB 0.158 28.793 28.738 -0.173 0.000 0.896 183 Q HN 0.529 nan 8.270 nan 0.000 0.434 184 K N 0.351 120.695 120.400 -0.093 0.000 2.009 184 K HA -0.129 4.200 4.320 0.014 0.000 0.210 184 K C 1.985 178.532 176.600 -0.087 0.000 1.049 184 K CA 1.154 57.394 56.287 -0.080 0.000 0.929 184 K CB -0.217 32.228 32.500 -0.092 0.000 0.714 184 K HN 0.251 nan 8.250 nan 0.000 0.440 185 L N 1.323 122.470 121.223 -0.128 0.000 2.610 185 L HA -0.006 4.343 4.340 0.014 0.000 0.232 185 L C 0.640 177.483 176.870 -0.046 0.000 1.149 185 L CA -0.007 54.764 54.840 -0.115 0.000 0.872 185 L CB -0.657 41.281 42.059 -0.202 0.000 0.992 185 L HN 0.392 nan 8.230 nan 0.000 0.447 186 N N 0.605 119.276 118.700 -0.048 0.000 2.678 186 N HA -0.170 4.579 4.740 0.014 0.000 0.250 186 N C 0.056 175.555 175.510 -0.019 0.000 1.136 186 N CA 0.990 54.023 53.050 -0.028 0.000 0.757 186 N CB -0.820 37.664 38.487 -0.006 0.000 1.135 186 N HN 0.316 nan 8.380 nan 0.000 0.565 187 V N -2.212 117.684 119.914 -0.030 0.000 2.863 187 V HA 0.559 4.688 4.120 0.014 0.000 0.307 187 V C 1.239 177.312 176.094 -0.035 0.000 1.061 187 V CA -0.300 61.989 62.300 -0.020 0.000 1.024 187 V CB 1.787 33.600 31.823 -0.015 0.000 1.049 187 V HN 0.143 nan 8.190 nan 0.000 0.471 188 R N 1.159 121.645 120.500 -0.023 0.000 2.549 188 R HA 0.321 4.670 4.340 0.014 0.000 0.361 188 R C 0.041 176.329 176.300 -0.020 0.000 0.969 188 R CA 0.507 56.592 56.100 -0.026 0.000 1.158 188 R CB 0.979 31.269 30.300 -0.017 0.000 1.456 188 R HN 0.926 nan 8.270 nan 0.000 0.540 189 S N -0.626 115.062 115.700 -0.021 0.000 2.546 189 S HA 0.190 4.669 4.470 0.014 0.000 0.272 189 S C 0.415 174.992 174.600 -0.038 0.000 1.140 189 S CA -0.761 57.425 58.200 -0.023 0.000 0.920 189 S CB 1.978 65.168 63.200 -0.016 0.000 1.083 189 S HN 0.038 nan 8.310 nan 0.000 0.476 190 L N 3.418 124.617 121.223 -0.041 0.000 2.089 190 L HA -0.051 4.298 4.340 0.014 0.000 0.213 190 L C 2.800 179.614 176.870 -0.093 0.000 1.079 190 L CA 2.792 57.600 54.840 -0.053 0.000 0.758 190 L CB -1.171 40.862 42.059 -0.044 0.000 0.891 190 L HN 1.031 nan 8.230 nan 0.000 0.433 191 A N -0.436 122.318 122.820 -0.110 0.000 1.869 191 A HA -0.315 4.013 4.320 0.014 0.000 0.218 191 A C 2.078 179.471 177.584 -0.319 0.000 1.203 191 A CA 2.276 54.185 52.037 -0.213 0.000 0.638 191 A CB -0.900 18.018 19.000 -0.136 0.000 0.831 191 A HN 0.598 nan 8.150 nan 0.000 0.450 192 N N -0.127 118.498 118.700 -0.125 0.000 2.018 192 N HA -0.184 4.565 4.740 0.014 0.000 0.196 192 N C 1.571 177.070 175.510 -0.017 0.000 1.043 192 N CA 1.568 54.609 53.050 -0.016 0.000 0.856 192 N CB -0.927 37.582 38.487 0.036 0.000 1.042 192 N HN 0.369 nan 8.380 nan 0.000 0.423 193 L N 1.070 122.274 121.223 -0.030 0.000 2.030 193 L HA -0.214 4.135 4.340 0.014 0.000 0.222 193 L C 1.898 178.777 176.870 0.015 0.000 1.082 193 L CA 1.545 56.381 54.840 -0.006 0.000 0.785 193 L CB -0.502 41.539 42.059 -0.030 0.000 0.895 193 L HN 0.046 nan 8.230 nan 0.000 0.439 194 V N -1.484 118.393 119.914 -0.062 0.000 3.217 194 V HA -0.175 3.953 4.120 0.014 0.000 0.264 194 V C 2.224 178.312 176.094 -0.010 0.000 1.135 194 V CA 0.986 63.254 62.300 -0.053 0.000 1.142 194 V CB -1.150 30.612 31.823 -0.102 0.000 0.754 194 V HN 0.489 nan 8.190 nan 0.000 0.484 195 H N -0.061 119.019 119.070 0.016 0.000 2.266 195 H HA 0.068 4.642 4.556 0.030 0.000 0.308 195 H C 2.191 177.529 175.328 0.017 0.000 1.057 195 H CA 1.374 57.424 56.048 0.003 0.000 1.330 195 H CB -0.546 29.220 29.762 0.006 0.000 1.400 195 H HN 0.237 nan 8.280 nan 0.000 0.503 196 L N 0.237 121.587 121.223 0.213 0.000 1.997 196 L HA -0.249 4.100 4.340 0.014 0.000 0.227 196 L C 2.711 179.699 176.870 0.195 0.000 1.087 196 L CA 1.532 56.499 54.840 0.213 0.000 0.797 196 L CB -0.834 41.406 42.059 0.302 0.000 0.902 196 L HN 0.055 nan 8.230 nan 0.000 0.441 197 V N -1.095 118.989 119.914 0.283 0.000 2.469 197 V HA -0.315 3.814 4.120 0.014 0.000 0.251 197 V C 2.397 178.515 176.094 0.040 0.000 1.064 197 V CA 1.984 64.436 62.300 0.254 0.000 1.066 197 V CB -0.582 31.387 31.823 0.243 0.000 0.667 197 V HN 0.501 nan 8.190 nan 0.000 0.461 198 E N 0.149 120.342 120.200 -0.010 0.000 2.060 198 E HA -0.138 4.220 4.350 0.014 0.000 0.189 198 E C 1.990 178.356 176.600 -0.389 0.000 0.974 198 E CA 0.639 56.946 56.400 -0.154 0.000 0.808 198 E CB -0.066 29.584 29.700 -0.084 0.000 0.768 198 E HN 0.624 nan 8.360 nan 0.000 0.453 199 K N 1.291 121.561 120.400 -0.217 0.000 2.773 199 K HA -0.089 4.239 4.320 0.014 0.000 0.222 199 K C -0.616 176.006 176.600 0.038 0.000 0.985 199 K CA -0.129 56.045 56.287 -0.189 0.000 1.126 199 K CB -0.765 31.714 32.500 -0.036 0.000 0.919 199 K HN -0.030 nan 8.250 nan 0.000 0.487 200 Y N 0.000 120.218 120.300 -0.137 0.000 2.660 200 Y HA 0.000 4.536 4.550 -0.023 0.000 0.201 200 Y CA 0.000 57.944 58.100 -0.261 0.000 1.940 200 Y CB 0.000 38.361 38.460 -0.164 0.000 1.050 200 Y HN 0.000 nan 8.280 nan 0.000 0.758