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 3fiw_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKXNRETVIT EALDLLDEVG LDGVSTRRLA KRLGVEQPSL YWYFRTKRDL DATA SEQUENCE LTAXAQAAXA PHAAEPLPEP GEDWHGWFLR NTRSFRRTLL ARRDGARLHA DATA SEQUENCE GSRPTADLDR VRRKXDFLVA SGVPERHAQX AXLAAGRFTV GCVLEEQAEX DATA SEQUENCE XXXXXXXXXX XXXXXDHESA FEAGLALITD GLVRHVDAR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.008 0.000 1.109 2 T CA 0.000 62.103 62.100 0.006 0.000 1.349 2 T CB 0.000 68.868 68.868 0.001 0.000 0.612 6 R N -0.009 120.523 120.500 0.053 0.000 2.075 6 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 6 R C 0.837 177.170 176.300 0.055 0.000 1.126 6 R CA 1.808 57.941 56.100 0.054 0.000 0.963 6 R CB -0.198 30.211 30.300 0.181 0.000 0.858 6 R HN 0.754 nan 8.270 nan 0.000 0.435 7 E N -0.486 119.745 120.200 0.052 0.000 2.070 7 E HA -0.198 4.151 4.350 -0.000 0.000 0.197 7 E C 1.909 178.521 176.600 0.019 0.000 1.004 7 E CA 2.072 58.500 56.400 0.046 0.000 0.805 7 E CB -0.218 29.502 29.700 0.034 0.000 0.744 7 E HN 0.372 nan 8.360 nan 0.000 0.451 8 T N 1.102 115.646 114.554 -0.016 0.000 2.684 8 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 8 T C 2.157 176.831 174.700 -0.043 0.000 1.036 8 T CA 1.246 63.325 62.100 -0.034 0.000 1.148 8 T CB -0.317 68.517 68.868 -0.058 0.000 0.863 8 T HN -0.030 nan 8.240 nan 0.000 0.436 9 V N 1.317 121.180 119.914 -0.085 0.000 2.255 9 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 9 V C 2.406 178.528 176.094 0.048 0.000 1.051 9 V CA 1.626 63.900 62.300 -0.043 0.000 1.018 9 V CB -0.633 31.120 31.823 -0.117 0.000 0.641 9 V HN 0.461 nan 8.190 nan 0.000 0.445 10 I N -0.268 120.360 120.570 0.097 0.000 2.163 10 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 10 I C 2.558 178.681 176.117 0.009 0.000 1.085 10 I CA 2.049 63.380 61.300 0.051 0.000 1.347 10 I CB -0.655 37.395 38.000 0.084 0.000 1.044 10 I HN 0.298 nan 8.210 nan 0.000 0.408 11 T N -0.464 114.098 114.554 0.014 0.000 2.746 11 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 11 T C 1.824 176.522 174.700 -0.004 0.000 1.039 11 T CA 1.484 63.586 62.100 0.004 0.000 1.142 11 T CB -0.162 68.710 68.868 0.005 0.000 0.866 11 T HN 0.238 nan 8.240 nan 0.000 0.444 12 E N 0.909 121.105 120.200 -0.006 0.000 2.204 12 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 12 E C 2.059 178.652 176.600 -0.012 0.000 0.989 12 E CA 1.018 57.413 56.400 -0.009 0.000 0.824 12 E CB -0.328 29.366 29.700 -0.010 0.000 0.756 12 E HN 0.464 nan 8.360 nan 0.000 0.477 13 A N -0.081 122.728 122.820 -0.019 0.000 1.930 13 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 13 A C 2.154 179.715 177.584 -0.038 0.000 1.176 13 A CA 0.757 52.773 52.037 -0.036 0.000 0.632 13 A CB -0.481 18.477 19.000 -0.070 0.000 0.819 13 A HN 0.286 nan 8.150 nan 0.000 0.445 14 L N -0.320 120.884 121.223 -0.032 0.000 2.083 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 14 L C 1.826 178.683 176.870 -0.021 0.000 1.083 14 L CA 1.308 56.132 54.840 -0.027 0.000 0.752 14 L CB -0.578 41.470 42.059 -0.018 0.000 0.899 14 L HN 0.298 nan 8.230 nan 0.000 0.433 15 D N -0.085 120.305 120.400 -0.017 0.000 2.178 15 D HA -0.145 4.494 4.640 -0.000 0.000 0.202 15 D C 2.058 178.348 176.300 -0.015 0.000 0.974 15 D CA 0.892 54.883 54.000 -0.014 0.000 0.841 15 D CB 0.009 40.803 40.800 -0.010 0.000 0.953 15 D HN 0.166 nan 8.370 nan 0.000 0.478 16 L N 0.583 121.796 121.223 -0.017 0.000 2.093 16 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 16 L C 2.006 178.865 176.870 -0.020 0.000 1.085 16 L CA 1.075 55.905 54.840 -0.016 0.000 0.755 16 L CB -0.547 41.503 42.059 -0.015 0.000 0.904 16 L HN -0.031 nan 8.230 nan 0.000 0.435 17 L N -0.076 121.132 121.223 -0.025 0.000 1.989 17 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 17 L C 2.094 178.949 176.870 -0.024 0.000 1.071 17 L CA 2.129 56.952 54.840 -0.027 0.000 0.749 17 L CB -1.201 40.839 42.059 -0.032 0.000 0.890 17 L HN 0.338 nan 8.230 nan 0.000 0.431 18 D N -0.342 120.044 120.400 -0.023 0.000 2.158 18 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 18 D C 2.095 178.384 176.300 -0.019 0.000 0.995 18 D CA 1.653 55.639 54.000 -0.022 0.000 0.846 18 D CB 0.022 40.810 40.800 -0.020 0.000 0.941 18 D HN 0.609 nan 8.370 nan 0.000 0.456 19 E N -0.269 119.921 120.200 -0.017 0.000 2.086 19 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 19 E C 2.086 178.677 176.600 -0.014 0.000 0.975 19 E CA 0.752 57.143 56.400 -0.014 0.000 0.813 19 E CB 0.482 30.175 29.700 -0.012 0.000 0.768 19 E HN 0.254 nan 8.360 nan 0.000 0.457 20 V N -3.317 116.588 119.914 -0.015 0.000 3.605 20 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 20 V C 0.716 176.799 176.094 -0.017 0.000 1.386 20 V CA 0.209 62.500 62.300 -0.015 0.000 1.053 20 V CB 0.063 31.878 31.823 -0.013 0.000 0.857 20 V HN 0.231 nan 8.190 nan 0.000 0.436 21 G N 0.719 109.507 108.800 -0.020 0.000 2.829 21 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.628 21 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.628 21 G C -0.133 174.753 174.900 -0.023 0.000 1.412 21 G CA 0.054 45.140 45.100 -0.022 0.000 0.864 21 G HN 0.835 nan 8.290 nan 0.000 0.544 22 L N -0.417 120.791 121.223 -0.025 0.000 2.109 22 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 22 L C 2.315 179.171 176.870 -0.023 0.000 1.086 22 L CA 2.780 57.604 54.840 -0.026 0.000 0.760 22 L CB -0.350 41.693 42.059 -0.026 0.000 0.910 22 L HN 0.611 nan 8.230 nan 0.000 0.437 23 D N -0.366 120.022 120.400 -0.020 0.000 2.264 23 D HA -0.081 4.558 4.640 -0.000 0.000 0.208 23 D C 2.061 178.352 176.300 -0.016 0.000 0.966 23 D CA 1.214 55.203 54.000 -0.017 0.000 0.864 23 D CB -0.248 40.543 40.800 -0.015 0.000 0.933 23 D HN 0.529 nan 8.370 nan 0.000 0.499 24 G N 0.496 109.286 108.800 -0.016 0.000 2.534 24 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 24 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 24 G C 0.811 175.702 174.900 -0.015 0.000 1.128 24 G CA -0.012 45.079 45.100 -0.014 0.000 0.784 24 G HN 0.138 nan 8.290 nan 0.000 0.542 25 V N 1.702 121.604 119.914 -0.020 0.000 2.508 25 V HA 0.475 4.595 4.120 -0.000 0.000 0.281 25 V C 0.347 176.429 176.094 -0.019 0.000 1.041 25 V CA 0.193 62.479 62.300 -0.023 0.000 1.016 25 V CB 0.687 32.489 31.823 -0.035 0.000 0.984 25 V HN 0.495 nan 8.190 nan 0.000 0.478 26 S N 2.343 118.035 115.700 -0.013 0.000 2.625 26 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 26 S C 0.502 175.107 174.600 0.007 0.000 1.161 26 S CA -0.125 58.072 58.200 -0.005 0.000 0.820 26 S CB 1.695 64.894 63.200 -0.000 0.000 1.137 26 S HN 0.442 nan 8.310 nan 0.000 0.470 27 T N 1.071 115.637 114.554 0.020 0.000 2.708 27 T HA -0.068 4.281 4.350 -0.000 0.000 0.266 27 T C 1.863 176.587 174.700 0.041 0.000 1.037 27 T CA 1.690 63.817 62.100 0.045 0.000 1.146 27 T CB -0.463 68.441 68.868 0.060 0.000 0.865 27 T HN 0.623 nan 8.240 nan 0.000 0.435 28 R N 0.548 121.064 120.500 0.027 0.000 2.091 28 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 28 R C 2.573 178.885 176.300 0.021 0.000 1.136 28 R CA 1.516 57.629 56.100 0.023 0.000 0.959 28 R CB -0.107 30.201 30.300 0.014 0.000 0.856 28 R HN 0.272 nan 8.270 nan 0.000 0.437 29 R N -0.039 120.469 120.500 0.015 0.000 2.075 29 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 29 R C 2.288 178.596 176.300 0.014 0.000 1.126 29 R CA 1.103 57.209 56.100 0.011 0.000 0.963 29 R CB -0.302 30.000 30.300 0.003 0.000 0.858 29 R HN 0.156 nan 8.270 nan 0.000 0.435 30 L N 0.509 121.743 121.223 0.019 0.000 2.083 30 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 30 L C 2.083 178.974 176.870 0.035 0.000 1.083 30 L CA 1.911 56.766 54.840 0.024 0.000 0.752 30 L CB -0.720 41.358 42.059 0.031 0.000 0.899 30 L HN 0.139 nan 8.230 nan 0.000 0.433 31 A N 0.519 123.367 122.820 0.046 0.000 1.883 31 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 31 A C 2.221 179.828 177.584 0.038 0.000 1.186 31 A CA 2.307 54.375 52.037 0.052 0.000 0.624 31 A CB -0.605 18.430 19.000 0.059 0.000 0.822 31 A HN 0.660 nan 8.150 nan 0.000 0.444 32 K N -0.505 119.912 120.400 0.028 0.000 2.155 32 K HA -0.017 4.302 4.320 -0.000 0.000 0.203 32 K C 2.059 178.669 176.600 0.017 0.000 1.052 32 K CA 1.090 57.390 56.287 0.022 0.000 0.948 32 K CB -0.258 32.252 32.500 0.017 0.000 0.728 32 K HN 0.363 nan 8.250 nan 0.000 0.448 33 R N 1.104 121.613 120.500 0.014 0.000 2.091 33 R HA -0.048 4.291 4.340 -0.000 0.000 0.238 33 R C 1.837 178.143 176.300 0.010 0.000 1.136 33 R CA 1.493 57.599 56.100 0.009 0.000 0.959 33 R CB -0.257 30.047 30.300 0.006 0.000 0.856 33 R HN 0.289 nan 8.270 nan 0.000 0.437 34 L N -0.446 120.786 121.223 0.014 0.000 2.554 34 L HA 0.178 4.517 4.340 -0.000 0.000 0.226 34 L C 1.040 177.921 176.870 0.019 0.000 1.137 34 L CA 0.520 55.368 54.840 0.012 0.000 0.863 34 L CB 0.285 42.352 42.059 0.012 0.000 0.985 34 L HN 0.597 nan 8.230 nan 0.000 0.451 35 G N 0.951 109.765 108.800 0.023 0.000 2.221 35 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 35 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 35 G C 0.091 175.012 174.900 0.035 0.000 1.041 35 G CA 0.379 45.494 45.100 0.025 0.000 0.807 35 G HN 0.304 nan 8.290 nan 0.000 0.502 36 V N -4.285 115.657 119.914 0.046 0.000 3.158 36 V HA 0.946 5.066 4.120 -0.000 0.000 0.315 36 V C 0.290 176.424 176.094 0.067 0.000 1.148 36 V CA -1.555 60.783 62.300 0.064 0.000 1.042 36 V CB 1.944 33.819 31.823 0.086 0.000 1.101 36 V HN 0.181 nan 8.190 nan 0.000 0.448 37 E N 0.415 120.662 120.200 0.080 0.000 2.373 37 E HA 0.197 4.547 4.350 -0.000 0.000 0.267 37 E C 0.908 177.558 176.600 0.083 0.000 1.032 37 E CA 0.513 56.958 56.400 0.074 0.000 0.889 37 E CB 1.234 30.983 29.700 0.080 0.000 0.984 37 E HN 0.807 nan 8.360 nan 0.000 0.425 38 Q N 3.618 123.453 119.800 0.059 0.000 2.112 38 Q HA -0.141 4.198 4.340 -0.000 0.000 0.206 38 Q C -0.883 175.155 176.000 0.063 0.000 0.987 38 Q CA 1.670 57.507 55.803 0.058 0.000 0.858 38 Q CB -0.479 28.277 28.738 0.031 0.000 0.905 38 Q HN 0.451 nan 8.270 nan 0.000 0.420 39 P HA -0.028 nan 4.420 nan 0.000 0.226 39 P C 0.853 178.228 177.300 0.125 0.000 1.153 39 P CA 0.986 64.094 63.100 0.013 0.000 0.777 39 P CB 0.103 31.785 31.700 -0.029 0.000 0.794 40 S N -0.349 115.476 115.700 0.208 0.000 2.383 40 S HA -0.116 4.353 4.470 -0.000 0.000 0.229 40 S C 1.763 176.588 174.600 0.374 0.000 1.030 40 S CA 0.916 59.322 58.200 0.343 0.000 1.002 40 S CB -1.024 62.331 63.200 0.259 0.000 0.829 40 S HN 0.176 nan 8.310 nan 0.000 0.467 41 L N 0.148 121.531 121.223 0.266 0.000 2.201 41 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 41 L C 2.269 179.276 176.870 0.228 0.000 1.105 41 L CA 1.231 56.250 54.840 0.299 0.000 0.775 41 L CB -0.420 41.770 42.059 0.218 0.000 0.913 41 L HN 0.386 nan 8.230 nan 0.000 0.440 42 Y N -0.050 120.198 120.300 -0.086 0.000 2.181 42 Y HA -0.310 4.239 4.550 -0.000 0.000 0.284 42 Y C 1.915 177.547 175.900 -0.447 0.000 1.179 42 Y CA 1.746 59.655 58.100 -0.318 0.000 1.179 42 Y CB -0.677 37.453 38.460 -0.551 0.000 0.973 42 Y HN 0.143 nan 8.280 nan 0.000 0.519 43 W N -1.575 119.586 121.300 -0.232 0.000 2.421 43 W HA -0.180 4.480 4.660 -0.000 0.000 0.270 43 W C 1.556 177.612 176.519 -0.772 0.000 1.233 43 W CA 1.087 58.117 57.345 -0.525 0.000 1.226 43 W CB -0.527 28.663 29.460 -0.450 0.000 1.121 43 W HN 0.139 nan 8.180 nan 0.000 0.579 44 Y N -2.519 117.644 120.300 -0.229 0.000 2.353 44 Y HA 0.199 4.749 4.550 -0.000 0.000 0.294 44 Y C 0.384 175.626 175.900 -1.098 0.000 1.135 44 Y CA 0.294 58.008 58.100 -0.644 0.000 1.176 44 Y CB -0.348 37.789 38.460 -0.539 0.000 1.124 44 Y HN -0.365 nan 8.280 nan 0.000 0.537 45 F N -0.644 119.345 119.950 0.065 0.000 2.617 45 F HA 0.421 4.948 4.527 -0.000 0.000 0.325 45 F C 0.579 176.353 175.800 -0.043 0.000 1.179 45 F CA -1.599 56.404 58.000 0.004 0.000 0.965 45 F CB 1.533 40.563 39.000 0.050 0.000 1.232 45 F HN -0.276 nan 8.300 nan 0.000 0.461 46 R N 0.088 120.608 120.500 0.034 0.000 2.073 46 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 46 R C 0.565 176.947 176.300 0.138 0.000 1.134 46 R CA 1.623 57.758 56.100 0.058 0.000 0.952 46 R CB -0.243 30.058 30.300 0.003 0.000 0.850 46 R HN 0.687 nan 8.270 nan 0.000 0.433 47 T N -2.929 111.700 114.554 0.126 0.000 2.916 47 T HA 0.283 4.633 4.350 -0.000 0.000 0.292 47 T C 0.490 175.231 174.700 0.069 0.000 1.064 47 T CA -1.091 61.061 62.100 0.087 0.000 1.011 47 T CB 2.486 71.389 68.868 0.058 0.000 1.152 47 T HN -0.078 nan 8.240 nan 0.000 0.510 48 K N 0.234 120.653 120.400 0.032 0.000 2.113 48 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 48 K C 2.369 178.950 176.600 -0.031 0.000 1.047 48 K CA 1.557 57.839 56.287 -0.008 0.000 0.928 48 K CB -0.138 32.357 32.500 -0.009 0.000 0.716 48 K HN 0.674 nan 8.250 nan 0.000 0.446 49 R N 0.550 121.045 120.500 -0.008 0.000 2.073 49 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 49 R C 1.306 177.595 176.300 -0.018 0.000 1.134 49 R CA 2.160 58.252 56.100 -0.013 0.000 0.952 49 R CB -0.212 30.089 30.300 0.002 0.000 0.850 49 R HN 0.172 nan 8.270 nan 0.000 0.433 50 D N 0.899 121.311 120.400 0.021 0.000 2.144 50 D HA -0.159 4.480 4.640 -0.000 0.000 0.199 50 D C 1.884 178.125 176.300 -0.098 0.000 0.984 50 D CA 0.844 54.885 54.000 0.068 0.000 0.834 50 D CB -0.268 40.662 40.800 0.217 0.000 0.955 50 D HN 0.199 nan 8.370 nan 0.000 0.465 51 L N 0.648 121.703 121.223 -0.281 0.000 2.017 51 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 51 L C 2.138 178.742 176.870 -0.443 0.000 1.073 51 L CA 1.439 55.836 54.840 -0.739 0.000 0.745 51 L CB -0.619 41.164 42.059 -0.459 0.000 0.894 51 L HN 0.006 nan 8.230 nan 0.000 0.432 52 L N -1.273 119.816 121.223 -0.224 0.000 2.017 52 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 52 L C 2.377 179.178 176.870 -0.115 0.000 1.073 52 L CA 1.789 56.544 54.840 -0.141 0.000 0.745 52 L CB -1.208 40.800 42.059 -0.086 0.000 0.894 52 L HN 0.284 nan 8.230 nan 0.000 0.432 53 T N 0.111 114.609 114.554 -0.094 0.000 2.635 53 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 53 T C 1.147 175.820 174.700 -0.045 0.000 1.040 53 T CA 1.083 63.152 62.100 -0.051 0.000 1.156 53 T CB -0.305 68.555 68.868 -0.013 0.000 0.863 53 T HN 0.445 nan 8.240 nan 0.000 0.430 57 Q N 0.916 120.738 119.800 0.036 0.000 2.083 57 Q HA 0.176 4.516 4.340 -0.000 0.000 0.198 57 Q C 1.998 178.041 176.000 0.072 0.000 0.969 57 Q CA 2.624 58.464 55.803 0.062 0.000 0.838 57 Q CB -0.368 28.402 28.738 0.053 0.000 0.900 57 Q HN 0.799 nan 8.270 nan 0.000 0.436 58 A N 0.622 123.474 122.820 0.053 0.000 1.930 58 A HA 0.246 4.565 4.320 -0.000 0.000 0.217 58 A C 1.414 179.030 177.584 0.053 0.000 1.175 58 A CA 0.866 52.934 52.037 0.052 0.000 0.627 58 A CB -1.248 17.777 19.000 0.041 0.000 0.815 58 A HN 0.531 nan 8.150 nan 0.000 0.443 62 P HA -0.186 nan 4.420 nan 0.000 0.217 62 P C 1.303 178.672 177.300 0.116 0.000 1.148 62 P CA 1.679 64.826 63.100 0.077 0.000 0.828 62 P CB -0.273 31.464 31.700 0.061 0.000 0.783 63 H N -0.664 118.439 119.070 0.054 0.000 2.403 63 H HA 0.114 4.670 4.556 -0.000 0.000 0.298 63 H C 1.685 177.059 175.328 0.077 0.000 1.059 63 H CA 1.128 57.222 56.048 0.077 0.000 1.363 63 H CB 0.064 29.905 29.762 0.132 0.000 1.410 63 H HN -0.012 nan 8.280 nan 0.000 0.528 64 A N 0.644 123.491 122.820 0.045 0.000 2.119 64 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 64 A C 2.359 179.932 177.584 -0.019 0.000 1.153 64 A CA 1.007 53.041 52.037 -0.006 0.000 0.692 64 A CB -0.503 18.528 19.000 0.052 0.000 0.799 64 A HN 0.498 nan 8.150 nan 0.000 0.458 65 A N -0.413 122.406 122.820 -0.002 0.000 2.169 65 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 65 A C 0.739 178.315 177.584 -0.013 0.000 1.153 65 A CA -0.041 51.996 52.037 0.000 0.000 0.756 65 A CB -0.107 18.903 19.000 0.016 0.000 0.813 65 A HN 0.439 nan 8.150 nan 0.000 0.471 66 E N 1.097 121.274 120.200 -0.040 0.000 2.398 66 E HA 0.191 4.540 4.350 -0.000 0.000 0.263 66 E C -2.392 174.201 176.600 -0.012 0.000 1.046 66 E CA -1.551 54.833 56.400 -0.027 0.000 0.908 66 E CB -0.132 29.535 29.700 -0.056 0.000 0.963 66 E HN 0.166 nan 8.360 nan 0.000 0.431 67 P HA 0.026 nan 4.420 nan 0.000 0.268 67 P C -0.578 176.723 177.300 0.002 0.000 1.204 67 P CA -0.139 62.962 63.100 0.001 0.000 0.768 67 P CB 0.330 32.035 31.700 0.008 0.000 0.842 68 L N 5.504 126.698 121.223 -0.049 0.000 2.436 68 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 68 L C -1.634 175.071 176.870 -0.274 0.000 1.168 68 L CA -1.373 53.398 54.840 -0.116 0.000 0.815 68 L CB -0.938 41.053 42.059 -0.113 0.000 1.109 68 L HN 0.355 nan 8.230 nan 0.000 0.462 69 P HA 0.106 nan 4.420 nan 0.000 0.270 69 P C -0.917 175.959 177.300 -0.707 0.000 1.223 69 P CA -0.341 62.089 63.100 -1.117 0.000 0.785 69 P CB 0.854 30.913 31.700 -2.734 0.000 0.923 70 E N 2.048 121.960 120.200 -0.480 0.000 2.187 70 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 70 E C -2.495 174.171 176.600 0.109 0.000 0.896 70 E CA -2.986 53.340 56.400 -0.124 0.000 0.766 70 E CB 0.587 30.250 29.700 -0.062 0.000 1.142 70 E HN 0.218 nan 8.360 nan 0.000 0.408 71 P HA 0.045 nan 4.420 nan 0.000 0.263 71 P C 0.538 177.940 177.300 0.171 0.000 1.175 71 P CA 1.526 64.750 63.100 0.206 0.000 0.761 71 P CB 0.603 32.364 31.700 0.102 0.000 0.794 72 G N 1.571 110.476 108.800 0.174 0.000 2.284 72 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.247 72 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.247 72 G C 0.254 175.266 174.900 0.187 0.000 1.012 72 G CA 0.386 45.569 45.100 0.138 0.000 0.618 72 G HN 0.739 nan 8.290 nan 0.000 0.521 73 E N 1.205 121.571 120.200 0.276 0.000 2.392 73 E HA 0.435 4.785 4.350 -0.000 0.000 0.259 73 E C -0.279 176.558 176.600 0.394 0.000 1.108 73 E CA -0.074 56.494 56.400 0.280 0.000 0.916 73 E CB 0.640 30.468 29.700 0.214 0.000 0.989 73 E HN 0.156 nan 8.360 nan 0.000 0.432 74 D N 3.233 123.814 120.400 0.301 0.000 2.358 74 D HA -0.086 4.554 4.640 -0.000 0.000 0.258 74 D C 0.920 177.475 176.300 0.425 0.000 1.223 74 D CA -0.458 53.688 54.000 0.243 0.000 0.886 74 D CB 0.207 41.064 40.800 0.096 0.000 1.120 74 D HN 0.696 nan 8.370 nan 0.000 0.482 75 W N 4.818 126.351 121.300 0.389 0.000 2.363 75 W HA -0.228 4.432 4.660 -0.000 0.000 0.296 75 W C 1.155 178.026 176.519 0.586 0.000 1.212 75 W CA 0.684 58.331 57.345 0.504 0.000 1.260 75 W CB -0.862 28.625 29.460 0.043 0.000 1.131 75 W HN 0.532 nan 8.180 nan 0.000 0.530 76 H N 1.362 119.855 119.070 -0.962 0.000 2.270 76 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 76 H C 2.575 177.760 175.328 -0.239 0.000 1.077 76 H CA 2.618 57.992 56.048 -1.124 0.000 1.294 76 H CB -0.975 28.069 29.762 -1.197 0.000 1.371 76 H HN 0.183 nan 8.280 nan 0.000 0.491 77 G N -0.268 108.557 108.800 0.043 0.000 2.476 77 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.218 77 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.218 77 G C 1.878 176.883 174.900 0.176 0.000 1.164 77 G CA 0.788 45.936 45.100 0.080 0.000 0.768 77 G HN 0.588 nan 8.290 nan 0.000 0.560 78 W N 0.692 122.108 121.300 0.193 0.000 2.335 78 W HA -0.072 4.588 4.660 -0.000 0.000 0.311 78 W C 2.193 178.876 176.519 0.274 0.000 1.213 78 W CA 1.632 59.107 57.345 0.217 0.000 1.274 78 W CB -0.605 29.004 29.460 0.248 0.000 1.148 78 W HN 0.126 nan 8.180 nan 0.000 0.498 79 F N 0.685 120.733 119.950 0.162 0.000 2.091 79 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 79 F C 2.190 177.850 175.800 -0.233 0.000 1.103 79 F CA 2.424 60.375 58.000 -0.082 0.000 1.228 79 F CB -0.714 38.512 39.000 0.376 0.000 0.984 79 F HN -0.152 nan 8.300 nan 0.000 0.477 80 L N -0.290 120.975 121.223 0.071 0.000 2.017 80 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 80 L C 2.702 179.478 176.870 -0.157 0.000 1.073 80 L CA 1.710 56.553 54.840 0.006 0.000 0.745 80 L CB -0.742 41.373 42.059 0.093 0.000 0.894 80 L HN 0.068 nan 8.230 nan 0.000 0.432 81 R N 0.447 120.825 120.500 -0.203 0.000 2.096 81 R HA -0.254 4.086 4.340 -0.000 0.000 0.240 81 R C 2.164 178.273 176.300 -0.318 0.000 1.139 81 R CA 2.252 58.220 56.100 -0.221 0.000 0.952 81 R CB -0.283 29.909 30.300 -0.180 0.000 0.854 81 R HN 0.296 nan 8.270 nan 0.000 0.436 82 N N -0.757 117.543 118.700 -0.666 0.000 2.061 82 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 82 N C 1.306 176.675 175.510 -0.235 0.000 1.030 82 N CA 2.413 55.125 53.050 -0.562 0.000 0.856 82 N CB -0.221 37.574 38.487 -1.153 0.000 1.023 82 N HN 0.192 nan 8.380 nan 0.000 0.424 83 T N -0.189 114.167 114.554 -0.330 0.000 2.942 83 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 83 T C 1.837 176.524 174.700 -0.021 0.000 1.062 83 T CA 0.605 62.616 62.100 -0.148 0.000 1.139 83 T CB -0.069 68.703 68.868 -0.159 0.000 0.883 83 T HN 0.246 nan 8.240 nan 0.000 0.468 84 R N 1.007 121.476 120.500 -0.053 0.000 2.096 84 R HA -0.032 4.307 4.340 -0.000 0.000 0.235 84 R C 2.889 179.182 176.300 -0.012 0.000 1.127 84 R CA 1.334 57.419 56.100 -0.025 0.000 0.968 84 R CB -0.396 29.888 30.300 -0.027 0.000 0.861 84 R HN 0.273 nan 8.270 nan 0.000 0.440 85 S N 0.384 116.100 115.700 0.026 0.000 2.368 85 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 85 S C 1.702 176.358 174.600 0.094 0.000 1.030 85 S CA 1.059 59.333 58.200 0.123 0.000 0.999 85 S CB -0.271 63.075 63.200 0.243 0.000 0.844 85 S HN 0.331 nan 8.310 nan 0.000 0.459 86 F N 2.848 122.660 119.950 -0.230 0.000 2.069 86 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 86 F C 2.451 178.067 175.800 -0.307 0.000 1.113 86 F CA 2.125 59.796 58.000 -0.549 0.000 1.214 86 F CB -0.907 37.761 39.000 -0.554 0.000 0.978 86 F HN 0.191 nan 8.300 nan 0.000 0.474 87 R N 0.317 120.638 120.500 -0.298 0.000 2.094 87 R HA -0.255 4.085 4.340 -0.000 0.000 0.239 87 R C 2.607 178.743 176.300 -0.274 0.000 1.137 87 R CA 2.140 58.044 56.100 -0.328 0.000 0.943 87 R CB -0.563 29.645 30.300 -0.154 0.000 0.850 87 R HN 0.327 nan 8.270 nan 0.000 0.433 88 R N -0.390 120.013 120.500 -0.162 0.000 2.091 88 R HA -0.126 4.213 4.340 -0.000 0.000 0.238 88 R C 1.847 178.068 176.300 -0.131 0.000 1.136 88 R CA 2.255 58.287 56.100 -0.113 0.000 0.959 88 R CB -0.403 29.866 30.300 -0.052 0.000 0.856 88 R HN 0.307 nan 8.270 nan 0.000 0.437 89 T N 1.476 115.939 114.554 -0.150 0.000 2.759 89 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 89 T C 1.769 176.342 174.700 -0.213 0.000 1.042 89 T CA 1.399 63.416 62.100 -0.139 0.000 1.140 89 T CB -0.097 68.709 68.868 -0.104 0.000 0.864 89 T HN 0.202 nan 8.240 nan 0.000 0.455 90 L N 0.158 121.160 121.223 -0.367 0.000 2.093 90 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 90 L C 2.347 179.085 176.870 -0.220 0.000 1.085 90 L CA 0.996 55.621 54.840 -0.358 0.000 0.755 90 L CB -0.484 41.251 42.059 -0.540 0.000 0.904 90 L HN 0.248 nan 8.230 nan 0.000 0.435 91 L N -0.395 120.710 121.223 -0.196 0.000 2.376 91 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 91 L C 2.630 179.441 176.870 -0.097 0.000 1.133 91 L CA 0.458 55.218 54.840 -0.134 0.000 0.816 91 L CB -0.481 41.507 42.059 -0.118 0.000 0.933 91 L HN 0.201 nan 8.230 nan 0.000 0.449 92 A N -0.703 122.061 122.820 -0.094 0.000 2.119 92 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 92 A C 1.024 178.578 177.584 -0.050 0.000 1.153 92 A CA 0.850 52.850 52.037 -0.062 0.000 0.692 92 A CB -0.106 18.864 19.000 -0.050 0.000 0.799 92 A HN 0.133 nan 8.150 nan 0.000 0.458 93 R N -0.475 119.990 120.500 -0.059 0.000 2.670 93 R HA 0.356 4.696 4.340 -0.000 0.000 0.289 93 R C -0.316 175.954 176.300 -0.050 0.000 0.965 93 R CA -0.856 55.216 56.100 -0.046 0.000 0.899 93 R CB 0.926 31.202 30.300 -0.039 0.000 1.173 93 R HN 0.422 nan 8.270 nan 0.000 0.456 94 R N 1.842 122.317 120.500 -0.041 0.000 2.585 94 R HA -0.080 4.260 4.340 -0.000 0.000 0.275 94 R C -0.540 175.735 176.300 -0.042 0.000 1.018 94 R CA 0.634 56.709 56.100 -0.041 0.000 1.072 94 R CB 0.216 30.496 30.300 -0.033 0.000 0.953 94 R HN 0.583 nan 8.270 nan 0.000 0.419 95 D N 2.207 122.579 120.400 -0.046 0.000 2.882 95 D HA -0.177 4.462 4.640 -0.000 0.000 0.229 95 D C 0.853 177.127 176.300 -0.043 0.000 1.167 95 D CA 1.284 55.259 54.000 -0.043 0.000 0.759 95 D CB -1.168 39.612 40.800 -0.033 0.000 1.088 95 D HN 0.893 nan 8.370 nan 0.000 0.425 96 G N -0.002 108.764 108.800 -0.058 0.000 2.448 96 G HA2 0.026 3.986 3.960 -0.000 0.000 0.218 96 G HA3 0.026 3.986 3.960 -0.000 0.000 0.218 96 G C 1.704 176.573 174.900 -0.052 0.000 1.135 96 G CA 1.168 46.234 45.100 -0.056 0.000 0.784 96 G HN 0.536 nan 8.290 nan 0.000 0.543 97 A N 0.984 123.756 122.820 -0.081 0.000 1.898 97 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 97 A C 2.415 180.003 177.584 0.006 0.000 1.181 97 A CA 1.439 53.434 52.037 -0.070 0.000 0.620 97 A CB -0.344 18.588 19.000 -0.113 0.000 0.819 97 A HN 0.325 nan 8.150 nan 0.000 0.442 98 R N -1.057 119.436 120.500 -0.010 0.000 2.081 98 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 98 R C 2.151 178.457 176.300 0.011 0.000 1.131 98 R CA 1.439 57.539 56.100 -0.001 0.000 0.960 98 R CB -0.585 29.706 30.300 -0.015 0.000 0.856 98 R HN 0.508 nan 8.270 nan 0.000 0.436 99 L N 0.105 121.333 121.223 0.008 0.000 2.012 99 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 99 L C 2.236 179.129 176.870 0.038 0.000 1.073 99 L CA 2.132 56.977 54.840 0.009 0.000 0.748 99 L CB -0.569 41.489 42.059 -0.001 0.000 0.891 99 L HN 0.194 nan 8.230 nan 0.000 0.431 100 H N -0.789 118.264 119.070 -0.028 0.000 2.357 100 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 100 H C 2.021 177.359 175.328 0.017 0.000 1.082 100 H CA 1.712 57.759 56.048 -0.001 0.000 1.342 100 H CB -0.032 29.724 29.762 -0.009 0.000 1.389 100 H HN 0.470 nan 8.280 nan 0.000 0.511 101 A N -0.334 122.541 122.820 0.090 0.000 1.929 101 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 101 A C 2.576 180.151 177.584 -0.015 0.000 1.176 101 A CA 1.086 53.149 52.037 0.043 0.000 0.628 101 A CB -1.048 17.990 19.000 0.062 0.000 0.816 101 A HN 0.572 nan 8.150 nan 0.000 0.444 102 G N -1.256 107.534 108.800 -0.017 0.000 2.484 102 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 102 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 102 G C 0.613 175.488 174.900 -0.041 0.000 1.130 102 G CA 1.143 46.227 45.100 -0.026 0.000 0.784 102 G HN 0.465 nan 8.290 nan 0.000 0.543 103 S N -0.277 115.384 115.700 -0.065 0.000 2.512 103 S HA 0.317 4.787 4.470 -0.000 0.000 0.161 103 S C -0.031 174.499 174.600 -0.116 0.000 1.383 103 S CA -0.796 57.361 58.200 -0.070 0.000 1.248 103 S CB 0.848 64.013 63.200 -0.058 0.000 1.488 103 S HN 0.343 nan 8.310 nan 0.000 0.382 104 R N 2.885 123.301 120.500 -0.139 0.000 2.730 104 R HA -0.009 4.331 4.340 -0.000 0.000 0.327 104 R C -2.538 173.674 176.300 -0.147 0.000 0.825 104 R CA -0.265 55.710 56.100 -0.209 0.000 1.130 104 R CB -0.206 30.030 30.300 -0.107 0.000 0.883 104 R HN 0.218 nan 8.270 nan 0.000 0.407 105 P HA 0.060 nan 4.420 nan 0.000 0.275 105 P C -0.824 176.477 177.300 0.001 0.000 1.228 105 P CA -0.388 62.685 63.100 -0.045 0.000 0.786 105 P CB 1.032 32.742 31.700 0.017 0.000 0.927 106 T N -0.498 114.072 114.554 0.027 0.000 2.749 106 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 106 T C 0.437 175.174 174.700 0.060 0.000 0.936 106 T CA -0.786 61.337 62.100 0.038 0.000 1.060 106 T CB 0.336 69.224 68.868 0.033 0.000 0.904 106 T HN 0.448 nan 8.240 nan 0.000 0.500 107 A N 2.913 125.774 122.820 0.068 0.000 2.346 107 A HA 0.354 4.674 4.320 -0.000 0.000 0.255 107 A C 0.563 178.186 177.584 0.065 0.000 1.113 107 A CA -0.604 51.483 52.037 0.083 0.000 0.798 107 A CB 0.036 19.085 19.000 0.081 0.000 1.073 107 A HN 0.877 nan 8.150 nan 0.000 0.502 108 D N 0.364 120.804 120.400 0.067 0.000 2.316 108 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 108 D C 1.079 177.405 176.300 0.044 0.000 1.171 108 D CA -0.090 53.941 54.000 0.051 0.000 0.856 108 D CB 0.681 41.511 40.800 0.050 0.000 1.090 108 D HN 0.415 nan 8.370 nan 0.000 0.476 109 L N 2.913 124.158 121.223 0.036 0.000 2.191 109 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 109 L C 1.973 178.859 176.870 0.027 0.000 1.103 109 L CA 0.889 55.748 54.840 0.031 0.000 0.769 109 L CB -0.159 41.915 42.059 0.025 0.000 0.908 109 L HN 0.551 nan 8.230 nan 0.000 0.438 110 D N 0.434 120.849 120.400 0.024 0.000 2.097 110 D HA -0.182 4.457 4.640 -0.000 0.000 0.197 110 D C 2.141 178.453 176.300 0.019 0.000 0.984 110 D CA 0.993 55.004 54.000 0.018 0.000 0.826 110 D CB 0.198 41.006 40.800 0.014 0.000 0.973 110 D HN 0.265 nan 8.370 nan 0.000 0.460 111 R N 0.474 120.989 120.500 0.025 0.000 2.081 111 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 111 R C 2.557 178.885 176.300 0.047 0.000 1.131 111 R CA 0.733 56.850 56.100 0.027 0.000 0.960 111 R CB -0.776 29.543 30.300 0.031 0.000 0.856 111 R HN 0.215 nan 8.270 nan 0.000 0.436 112 V N 1.294 121.242 119.914 0.056 0.000 2.407 112 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 112 V C 2.464 178.594 176.094 0.061 0.000 1.055 112 V CA 1.774 64.117 62.300 0.071 0.000 1.049 112 V CB -0.570 31.290 31.823 0.060 0.000 0.662 112 V HN 0.160 nan 8.190 nan 0.000 0.455 113 R N 0.350 120.873 120.500 0.039 0.000 2.073 113 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 113 R C 2.366 178.679 176.300 0.022 0.000 1.120 113 R CA 1.376 57.492 56.100 0.028 0.000 0.967 113 R CB -0.383 29.927 30.300 0.017 0.000 0.862 113 R HN 0.327 nan 8.270 nan 0.000 0.436 114 R N 0.403 120.910 120.500 0.011 0.000 2.081 114 R HA 0.017 4.356 4.340 -0.000 0.000 0.235 114 R C 0.597 176.889 176.300 -0.013 0.000 1.131 114 R CA 1.300 57.396 56.100 -0.007 0.000 0.960 114 R CB -0.186 30.095 30.300 -0.032 0.000 0.856 114 R HN 0.112 nan 8.270 nan 0.000 0.436 118 F N 2.687 122.558 119.950 -0.131 0.000 2.095 118 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 118 F C 1.901 177.631 175.800 -0.118 0.000 1.104 118 F CA 1.629 59.531 58.000 -0.164 0.000 1.232 118 F CB -0.283 38.528 39.000 -0.316 0.000 0.987 118 F HN -0.053 nan 8.300 nan 0.000 0.475 119 L N -0.550 120.535 121.223 -0.230 0.000 2.093 119 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 119 L C 2.391 179.040 176.870 -0.370 0.000 1.085 119 L CA 0.943 55.586 54.840 -0.329 0.000 0.755 119 L CB -0.784 41.252 42.059 -0.039 0.000 0.904 119 L HN 0.074 nan 8.230 nan 0.000 0.435 120 V N -0.102 119.677 119.914 -0.224 0.000 2.379 120 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 120 V C 2.694 178.670 176.094 -0.197 0.000 1.044 120 V CA 1.585 63.772 62.300 -0.188 0.000 1.036 120 V CB -0.598 31.159 31.823 -0.110 0.000 0.664 120 V HN 0.450 nan 8.190 nan 0.000 0.453 121 A N -0.440 122.266 122.820 -0.191 0.000 2.024 121 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 121 A C 2.213 179.662 177.584 -0.225 0.000 1.164 121 A CA 1.980 53.914 52.037 -0.171 0.000 0.643 121 A CB -0.454 18.471 19.000 -0.125 0.000 0.806 121 A HN 0.518 nan 8.150 nan 0.000 0.451 122 S N -1.351 114.130 115.700 -0.366 0.000 2.671 122 S HA 0.372 4.842 4.470 -0.000 0.000 0.220 122 S C 1.322 175.753 174.600 -0.282 0.000 0.951 122 S CA 0.702 58.698 58.200 -0.339 0.000 0.932 122 S CB -0.086 62.816 63.200 -0.498 0.000 0.777 122 S HN 1.572 nan 8.310 nan 0.000 0.508 123 G N 0.852 109.496 108.800 -0.261 0.000 2.157 123 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 123 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 123 G C 0.054 174.765 174.900 -0.315 0.000 0.979 123 G CA -0.079 44.887 45.100 -0.223 0.000 0.650 123 G HN 0.434 nan 8.290 nan 0.000 0.529 124 V N 1.909 121.552 119.914 -0.452 0.000 2.432 124 V HA 0.398 4.517 4.120 -0.000 0.000 0.271 124 V C -1.466 174.475 176.094 -0.255 0.000 1.046 124 V CA -1.541 60.473 62.300 -0.477 0.000 0.945 124 V CB 1.138 32.527 31.823 -0.723 0.000 0.992 124 V HN 0.133 nan 8.190 nan 0.000 0.471 125 P HA 0.041 nan 4.420 nan 0.000 0.264 125 P C 0.803 178.057 177.300 -0.076 0.000 1.193 125 P CA 0.098 63.162 63.100 -0.061 0.000 0.763 125 P CB 0.758 32.509 31.700 0.086 0.000 0.810 126 E N 4.840 124.985 120.200 -0.092 0.000 2.049 126 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 126 E C 1.899 178.439 176.600 -0.099 0.000 1.007 126 E CA 1.756 58.104 56.400 -0.086 0.000 0.809 126 E CB -0.368 29.288 29.700 -0.073 0.000 0.749 126 E HN 0.254 nan 8.360 nan 0.000 0.450 127 R N -0.684 119.716 120.500 -0.166 0.000 2.091 127 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 127 R C 2.449 178.612 176.300 -0.228 0.000 1.136 127 R CA 1.981 57.948 56.100 -0.222 0.000 0.959 127 R CB -0.373 29.738 30.300 -0.315 0.000 0.856 127 R HN 0.423 nan 8.270 nan 0.000 0.437 128 H N -0.406 118.617 119.070 -0.077 0.000 2.389 128 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 128 H C 1.936 177.206 175.328 -0.096 0.000 1.081 128 H CA 1.441 57.432 56.048 -0.094 0.000 1.345 128 H CB -0.381 29.304 29.762 -0.130 0.000 1.393 128 H HN 0.423 nan 8.280 nan 0.000 0.520 129 A N 1.115 123.934 122.820 -0.002 0.000 1.933 129 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 129 A C 1.778 179.413 177.584 0.086 0.000 1.175 129 A CA 0.973 53.007 52.037 -0.005 0.000 0.628 129 A CB -0.357 18.622 19.000 -0.035 0.000 0.814 129 A HN 0.326 nan 8.150 nan 0.000 0.444 135 A N 0.867 123.771 122.820 0.141 0.000 1.883 135 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 135 A C 2.324 180.030 177.584 0.204 0.000 1.186 135 A CA 2.491 54.619 52.037 0.152 0.000 0.624 135 A CB -0.664 18.399 19.000 0.104 0.000 0.822 135 A HN 0.436 nan 8.150 nan 0.000 0.444 136 A N -0.551 122.392 122.820 0.205 0.000 1.908 136 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 136 A C 2.435 180.150 177.584 0.218 0.000 1.181 136 A CA 2.090 54.256 52.037 0.215 0.000 0.627 136 A CB -1.448 17.619 19.000 0.112 0.000 0.818 136 A HN 0.751 nan 8.150 nan 0.000 0.445 137 G N -0.596 108.253 108.800 0.082 0.000 2.433 137 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.216 137 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.216 137 G C 1.764 176.794 174.900 0.218 0.000 1.186 137 G CA 0.925 46.046 45.100 0.034 0.000 0.779 137 G HN 0.569 nan 8.290 nan 0.000 0.543 138 R N -0.640 119.976 120.500 0.194 0.000 2.091 138 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 138 R C 2.326 178.754 176.300 0.214 0.000 1.136 138 R CA 1.427 57.650 56.100 0.206 0.000 0.959 138 R CB -0.654 29.764 30.300 0.197 0.000 0.856 138 R HN 0.427 nan 8.270 nan 0.000 0.437 139 F N 1.741 121.757 119.950 0.110 0.000 2.091 139 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 139 F C 2.018 177.867 175.800 0.081 0.000 1.103 139 F CA 1.950 60.005 58.000 0.091 0.000 1.228 139 F CB -0.500 38.551 39.000 0.085 0.000 0.984 139 F HN -0.114 nan 8.300 nan 0.000 0.477 140 T N 0.327 114.895 114.554 0.023 0.000 2.708 140 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 140 T C 2.165 176.766 174.700 -0.164 0.000 1.037 140 T CA 1.673 63.715 62.100 -0.097 0.000 1.146 140 T CB -0.762 68.217 68.868 0.186 0.000 0.865 140 T HN 0.173 nan 8.240 nan 0.000 0.435 141 V N 1.463 121.372 119.914 -0.009 0.000 2.287 141 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 141 V C 2.867 178.906 176.094 -0.092 0.000 1.053 141 V CA 2.072 64.349 62.300 -0.040 0.000 1.027 141 V CB -1.360 30.523 31.823 0.100 0.000 0.646 141 V HN 0.613 nan 8.190 nan 0.000 0.447 142 G N -1.431 107.311 108.800 -0.097 0.000 2.402 142 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 142 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 142 G C 1.744 176.531 174.900 -0.188 0.000 1.162 142 G CA 1.230 46.267 45.100 -0.106 0.000 0.777 142 G HN 0.528 nan 8.290 nan 0.000 0.539 143 C N -0.008 119.083 119.300 -0.349 0.000 2.436 143 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 143 C C 3.098 177.955 174.990 -0.222 0.000 1.241 143 C CA 0.910 59.717 59.018 -0.352 0.000 1.721 143 C CB -0.907 26.517 27.740 -0.527 0.000 2.043 143 C HN 0.292 nan 8.230 nan 0.000 0.472 144 V N 0.332 120.114 119.914 -0.220 0.000 2.358 144 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 144 V C 2.394 178.408 176.094 -0.133 0.000 1.047 144 V CA 1.326 63.517 62.300 -0.181 0.000 1.035 144 V CB -0.816 30.870 31.823 -0.228 0.000 0.658 144 V HN 0.367 nan 8.190 nan 0.000 0.452 145 L N 0.313 121.465 121.223 -0.118 0.000 1.978 145 L HA -0.250 4.089 4.340 -0.000 0.000 0.218 145 L C 2.521 179.348 176.870 -0.071 0.000 1.075 145 L CA 2.071 56.863 54.840 -0.079 0.000 0.767 145 L CB -1.065 40.958 42.059 -0.060 0.000 0.890 145 L HN 0.398 nan 8.230 nan 0.000 0.434 146 E N -1.115 119.039 120.200 -0.078 0.000 2.077 146 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 146 E C 2.112 178.674 176.600 -0.063 0.000 0.989 146 E CA 1.346 57.708 56.400 -0.063 0.000 0.800 146 E CB -0.035 29.628 29.700 -0.062 0.000 0.746 146 E HN 0.559 nan 8.360 nan 0.000 0.452 147 E N 0.579 120.732 120.200 -0.080 0.000 2.110 147 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 147 E C 1.955 178.518 176.600 -0.062 0.000 0.988 147 E CA 1.143 57.500 56.400 -0.071 0.000 0.804 147 E CB 0.131 29.779 29.700 -0.085 0.000 0.745 147 E HN 0.272 nan 8.360 nan 0.000 0.458 148 Q N -0.506 119.253 119.800 -0.068 0.000 2.245 148 Q HA 0.016 4.356 4.340 -0.000 0.000 0.201 148 Q C 2.072 178.044 176.000 -0.046 0.000 0.955 148 Q CA 0.759 56.527 55.803 -0.059 0.000 0.870 148 Q CB 0.158 28.856 28.738 -0.066 0.000 0.945 148 Q HN 0.301 nan 8.270 nan 0.000 0.461 149 A N 0.852 123.646 122.820 -0.043 0.000 1.969 149 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 149 A C 0.214 177.779 177.584 -0.030 0.000 1.169 149 A CA 0.980 52.996 52.037 -0.034 0.000 0.635 149 A CB -0.062 18.920 19.000 -0.031 0.000 0.810 149 A HN 0.398 nan 8.150 nan 0.000 0.445 168 H N 0.814 119.915 119.070 0.052 0.000 2.423 168 H HA 0.016 4.572 4.556 -0.000 0.000 0.297 168 H C 1.552 176.946 175.328 0.110 0.000 1.075 168 H CA 1.840 57.931 56.048 0.071 0.000 1.342 168 H CB 0.267 30.058 29.762 0.049 0.000 1.395 168 H HN 0.379 nan 8.280 nan 0.000 0.530 169 E N 0.981 121.305 120.200 0.207 0.000 2.047 169 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 169 E C 2.463 179.202 176.600 0.233 0.000 0.987 169 E CA 1.940 58.455 56.400 0.191 0.000 0.799 169 E CB -0.140 29.631 29.700 0.118 0.000 0.752 169 E HN 0.275 nan 8.360 nan 0.000 0.449 170 S N -0.218 115.567 115.700 0.143 0.000 2.428 170 S HA 0.062 4.531 4.470 -0.000 0.000 0.230 170 S C 2.171 176.827 174.600 0.093 0.000 1.014 170 S CA 0.793 59.056 58.200 0.104 0.000 0.957 170 S CB -0.330 62.900 63.200 0.051 0.000 0.784 170 S HN 0.415 nan 8.310 nan 0.000 0.499 171 A N 1.405 124.289 122.820 0.107 0.000 1.902 171 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 171 A C 1.963 179.631 177.584 0.140 0.000 1.181 171 A CA 1.469 53.568 52.037 0.104 0.000 0.623 171 A CB -1.201 17.863 19.000 0.107 0.000 0.818 171 A HN 0.684 nan 8.150 nan 0.000 0.443 172 F N 1.080 121.078 119.950 0.080 0.000 2.095 172 F HA -0.180 4.346 4.527 -0.000 0.000 0.298 172 F C 2.229 178.066 175.800 0.061 0.000 1.104 172 F CA 2.221 60.267 58.000 0.078 0.000 1.232 172 F CB -0.155 38.891 39.000 0.078 0.000 0.987 172 F HN 0.232 nan 8.300 nan 0.000 0.475 173 E N 0.782 120.963 120.200 -0.031 0.000 2.077 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 173 E C 2.437 178.939 176.600 -0.164 0.000 0.989 173 E CA 1.222 57.529 56.400 -0.154 0.000 0.800 173 E CB -0.851 28.878 29.700 0.050 0.000 0.746 173 E HN 0.540 nan 8.360 nan 0.000 0.452 174 A N 1.136 123.913 122.820 -0.072 0.000 1.898 174 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 174 A C 2.503 180.048 177.584 -0.065 0.000 1.181 174 A CA 1.808 53.821 52.037 -0.041 0.000 0.620 174 A CB -1.003 17.998 19.000 0.002 0.000 0.819 174 A HN 0.334 nan 8.150 nan 0.000 0.442 175 G N -0.356 108.395 108.800 -0.082 0.000 2.408 175 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 175 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 175 G C 1.454 176.269 174.900 -0.141 0.000 1.150 175 G CA 1.159 46.216 45.100 -0.072 0.000 0.776 175 G HN 0.455 nan 8.290 nan 0.000 0.542 176 L N 1.389 122.436 121.223 -0.293 0.000 2.056 176 L HA 0.211 4.551 4.340 -0.000 0.000 0.207 176 L C 2.988 179.754 176.870 -0.174 0.000 1.078 176 L CA 1.987 56.645 54.840 -0.304 0.000 0.749 176 L CB -0.755 40.953 42.059 -0.584 0.000 0.901 176 L HN 0.218 nan 8.230 nan 0.000 0.433 177 A N -0.644 122.088 122.820 -0.148 0.000 1.933 177 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 177 A C 2.281 179.820 177.584 -0.075 0.000 1.175 177 A CA 1.815 53.799 52.037 -0.088 0.000 0.628 177 A CB -0.808 18.156 19.000 -0.059 0.000 0.814 177 A HN 0.494 nan 8.150 nan 0.000 0.444 178 L N -0.765 120.413 121.223 -0.075 0.000 1.989 178 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 178 L C 2.514 179.338 176.870 -0.077 0.000 1.071 178 L CA 1.583 56.380 54.840 -0.073 0.000 0.749 178 L CB -0.488 41.536 42.059 -0.058 0.000 0.890 178 L HN 0.379 nan 8.230 nan 0.000 0.431 179 I N -0.793 119.728 120.570 -0.082 0.000 2.163 179 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 179 I C 2.442 178.527 176.117 -0.052 0.000 1.085 179 I CA 1.744 62.997 61.300 -0.077 0.000 1.347 179 I CB -0.386 37.570 38.000 -0.074 0.000 1.044 179 I HN 0.269 nan 8.210 nan 0.000 0.408 180 T N -0.429 114.094 114.554 -0.052 0.000 2.812 180 T HA -0.128 4.221 4.350 -0.000 0.000 0.264 180 T C 1.502 176.179 174.700 -0.037 0.000 1.042 180 T CA 1.234 63.313 62.100 -0.035 0.000 1.140 180 T CB -0.257 68.590 68.868 -0.035 0.000 0.870 180 T HN 0.270 nan 8.240 nan 0.000 0.445 181 D N 1.285 121.654 120.400 -0.052 0.000 2.117 181 D HA -0.034 4.605 4.640 -0.000 0.000 0.197 181 D C 2.417 178.678 176.300 -0.066 0.000 0.987 181 D CA 1.214 55.178 54.000 -0.060 0.000 0.829 181 D CB -0.868 39.889 40.800 -0.073 0.000 0.961 181 D HN 0.461 nan 8.370 nan 0.000 0.460 182 G N 0.666 109.428 108.800 -0.063 0.000 2.485 182 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.221 182 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.221 182 G C 1.530 176.400 174.900 -0.051 0.000 1.115 182 G CA 0.518 45.584 45.100 -0.058 0.000 0.751 182 G HN 0.242 nan 8.290 nan 0.000 0.567 183 L N 0.423 121.632 121.223 -0.024 0.000 2.307 183 L HA 0.214 4.553 4.340 -0.000 0.000 0.211 183 L C 2.823 179.677 176.870 -0.028 0.000 1.099 183 L CA 0.746 55.604 54.840 0.030 0.000 0.816 183 L CB -0.109 41.976 42.059 0.043 0.000 0.952 183 L HN 0.049 nan 8.230 nan 0.000 0.455 184 V N -0.023 119.856 119.914 -0.059 0.000 2.324 184 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 184 V C 2.701 178.734 176.094 -0.100 0.000 1.060 184 V CA 2.165 64.429 62.300 -0.059 0.000 1.042 184 V CB -0.793 30.996 31.823 -0.056 0.000 0.650 184 V HN 0.491 nan 8.190 nan 0.000 0.450 185 R N -0.730 119.653 120.500 -0.195 0.000 2.211 185 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 185 R C 1.982 178.109 176.300 -0.289 0.000 1.144 185 R CA 1.821 57.760 56.100 -0.269 0.000 0.992 185 R CB -0.230 29.844 30.300 -0.377 0.000 0.869 185 R HN 0.748 nan 8.270 nan 0.000 0.462 186 H N -1.858 117.209 119.070 -0.005 0.000 2.553 186 H HA 0.163 4.719 4.556 -0.000 0.000 0.265 186 H C -0.100 175.227 175.328 -0.002 0.000 0.964 186 H CA -0.390 55.656 56.048 -0.003 0.000 1.156 186 H CB 0.658 30.419 29.762 -0.002 0.000 1.411 186 H HN -0.086 nan 8.280 nan 0.000 0.558 187 V N 1.847 121.804 119.914 0.073 0.000 2.572 187 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 187 V C 0.055 176.168 176.094 0.031 0.000 1.039 187 V CA 0.099 62.427 62.300 0.046 0.000 1.055 187 V CB 0.949 32.786 31.823 0.022 0.000 0.969 187 V HN 0.367 nan 8.190 nan 0.000 0.482 188 D N 3.991 124.410 120.400 0.030 0.000 2.411 188 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 188 D C -0.092 176.218 176.300 0.017 0.000 1.307 188 D CA -0.284 53.729 54.000 0.022 0.000 0.930 188 D CB 1.101 41.917 40.800 0.027 0.000 1.395 188 D HN 0.758 nan 8.370 nan 0.000 0.536 189 A N 3.923 126.751 122.820 0.013 0.000 2.515 189 A HA 0.547 4.867 4.320 -0.000 0.000 0.263 189 A C 0.608 178.197 177.584 0.009 0.000 1.096 189 A CA 0.209 52.252 52.037 0.011 0.000 0.769 189 A CB -0.006 18.999 19.000 0.008 0.000 1.040 189 A HN 0.648 nan 8.150 nan 0.000 0.505 190 R N 0.000 120.505 120.500 0.009 0.000 2.786 190 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 190 R CA 0.000 56.104 56.100 0.007 0.000 0.921 190 R CB 0.000 30.305 30.300 0.008 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535