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 1rtl_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVTKAVDFI PVENLETTMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 P HA 0.581 nan 4.420 nan 0.000 0.275 2 P C -0.903 176.345 177.300 -0.087 0.000 1.227 2 P CA 0.082 63.124 63.100 -0.098 0.000 0.781 2 P CB 0.287 31.937 31.700 -0.082 0.000 0.906 3 I N 2.482 122.973 120.570 -0.131 0.000 2.587 3 I HA 0.130 4.302 4.170 0.003 0.000 0.284 3 I C 1.040 177.122 176.117 -0.059 0.000 1.134 3 I CA 0.577 61.821 61.300 -0.092 0.000 1.410 3 I CB 0.120 38.043 38.000 -0.128 0.000 1.392 3 I HN 0.481 nan 8.210 nan 0.000 0.545 4 T N 3.016 117.564 114.554 -0.011 0.000 2.909 4 T HA 0.890 5.242 4.350 0.003 0.000 0.299 4 T C -0.726 174.003 174.700 0.049 0.000 1.073 4 T CA -0.882 61.232 62.100 0.022 0.000 0.999 4 T CB 2.085 70.975 68.868 0.036 0.000 1.098 4 T HN 0.710 nan 8.240 nan 0.000 0.477 5 A N 1.680 124.543 122.820 0.072 0.000 2.515 5 A HA 0.908 5.229 4.320 0.003 0.000 0.296 5 A C -1.529 176.147 177.584 0.154 0.000 1.094 5 A CA -1.177 50.893 52.037 0.055 0.000 0.718 5 A CB 1.300 20.311 19.000 0.018 0.000 1.307 5 A HN 1.363 nan 8.150 nan 0.000 0.408 6 Y N -1.338 118.979 120.300 0.028 0.000 2.545 6 Y HA 0.855 5.406 4.550 0.002 0.000 0.348 6 Y C -0.167 175.749 175.900 0.027 0.000 1.002 6 Y CA -1.111 57.007 58.100 0.029 0.000 1.039 6 Y CB 1.368 39.841 38.460 0.021 0.000 1.271 6 Y HN 0.980 nan 8.280 nan 0.000 0.467 7 A N 2.432 125.364 122.820 0.188 0.000 2.324 7 A HA 0.731 5.053 4.320 0.003 0.000 0.330 7 A C -1.013 176.670 177.584 0.166 0.000 1.165 7 A CA -0.845 51.249 52.037 0.095 0.000 0.813 7 A CB 1.217 20.260 19.000 0.071 0.000 1.197 7 A HN 0.842 nan 8.150 nan 0.000 0.484 8 Q N 0.739 120.600 119.800 0.102 0.000 2.323 8 Q HA 0.343 4.685 4.340 0.003 0.000 0.271 8 Q C -1.065 174.957 176.000 0.037 0.000 1.048 8 Q CA -0.449 55.412 55.803 0.096 0.000 0.792 8 Q CB 2.596 31.408 28.738 0.123 0.000 1.280 8 Q HN 0.829 nan 8.270 nan 0.000 0.441 9 Q N 0.792 120.609 119.800 0.028 0.000 2.267 9 Q HA 0.209 4.550 4.340 0.003 0.000 0.255 9 Q C 0.244 176.242 176.000 -0.003 0.000 0.923 9 Q CA 0.145 55.950 55.803 0.003 0.000 0.925 9 Q CB 0.926 29.667 28.738 0.005 0.000 1.195 9 Q HN 0.833 nan 8.270 nan 0.000 0.417 10 T N 0.529 115.072 114.554 -0.019 0.000 3.010 10 T HA 0.365 4.717 4.350 0.003 0.000 0.257 10 T C 0.436 175.119 174.700 -0.028 0.000 1.020 10 T CA -0.243 61.845 62.100 -0.021 0.000 0.938 10 T CB 0.539 69.389 68.868 -0.029 0.000 1.049 10 T HN 0.448 nan 8.240 nan 0.000 0.522 11 R N -0.481 119.999 120.500 -0.032 0.000 2.643 11 R HA 0.602 4.944 4.340 0.003 0.000 0.269 11 R C -0.536 175.745 176.300 -0.031 0.000 1.037 11 R CA -0.679 55.400 56.100 -0.035 0.000 0.894 11 R CB 2.049 32.319 30.300 -0.049 0.000 1.238 11 R HN 0.301 nan 8.270 nan 0.000 0.459 12 G N 0.980 109.765 108.800 -0.026 0.000 2.531 12 G HA2 0.275 4.237 3.960 0.003 0.000 0.313 12 G HA3 0.275 4.237 3.960 0.003 0.000 0.313 12 G C 0.351 175.236 174.900 -0.025 0.000 1.238 12 G CA -0.591 44.496 45.100 -0.021 0.000 0.994 12 G HN 0.442 nan 8.290 nan 0.000 0.493 13 L N -0.217 120.994 121.223 -0.019 0.000 2.012 13 L HA -0.065 4.277 4.340 0.003 0.000 0.210 13 L C 2.557 179.415 176.870 -0.020 0.000 1.073 13 L CA 1.505 56.334 54.840 -0.020 0.000 0.748 13 L CB -0.648 41.404 42.059 -0.013 0.000 0.891 13 L HN 0.415 nan 8.230 nan 0.000 0.431 14 L N -0.164 121.049 121.223 -0.017 0.000 2.042 14 L HA -0.107 4.235 4.340 0.003 0.000 0.210 14 L C 2.390 179.247 176.870 -0.022 0.000 1.076 14 L CA 2.193 57.023 54.840 -0.017 0.000 0.749 14 L CB -1.824 40.226 42.059 -0.014 0.000 0.893 14 L HN 0.417 nan 8.230 nan 0.000 0.432 15 G N -1.983 106.802 108.800 -0.025 0.000 2.421 15 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 15 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 15 G C 1.872 176.749 174.900 -0.039 0.000 1.143 15 G CA 0.798 45.880 45.100 -0.030 0.000 0.784 15 G HN 0.545 nan 8.290 nan 0.000 0.541 16 C N 0.477 119.752 119.300 -0.042 0.000 2.442 16 C HA 0.019 4.481 4.460 0.003 0.000 0.279 16 C C 2.846 177.807 174.990 -0.047 0.000 1.237 16 C CA 1.002 59.988 59.018 -0.053 0.000 1.722 16 C CB -1.095 26.613 27.740 -0.054 0.000 2.056 16 C HN 0.456 nan 8.230 nan 0.000 0.469 17 I N 1.007 121.556 120.570 -0.035 0.000 2.118 17 I HA -0.248 3.924 4.170 0.003 0.000 0.241 17 I C 2.372 178.471 176.117 -0.029 0.000 1.070 17 I CA 2.232 63.514 61.300 -0.028 0.000 1.327 17 I CB -0.461 37.527 38.000 -0.020 0.000 1.034 17 I HN 0.351 nan 8.210 nan 0.000 0.405 18 I N 0.147 120.700 120.570 -0.028 0.000 2.208 18 I HA -0.309 3.862 4.170 0.003 0.000 0.245 18 I C 2.448 178.545 176.117 -0.034 0.000 1.097 18 I CA 1.754 63.038 61.300 -0.027 0.000 1.363 18 I CB -0.613 37.372 38.000 -0.025 0.000 1.051 18 I HN 0.275 nan 8.210 nan 0.000 0.413 19 T N -0.952 113.577 114.554 -0.043 0.000 2.857 19 T HA -0.155 4.196 4.350 0.003 0.000 0.266 19 T C 2.076 176.741 174.700 -0.058 0.000 1.048 19 T CA 1.443 63.511 62.100 -0.053 0.000 1.139 19 T CB -0.250 68.579 68.868 -0.065 0.000 0.874 19 T HN 0.332 nan 8.240 nan 0.000 0.455 20 S N 1.032 116.698 115.700 -0.056 0.000 2.365 20 S HA -0.091 4.381 4.470 0.003 0.000 0.225 20 S C 1.956 176.533 174.600 -0.038 0.000 1.039 20 S CA 1.139 59.308 58.200 -0.052 0.000 1.033 20 S CB -0.512 62.663 63.200 -0.040 0.000 0.887 20 S HN 0.445 nan 8.310 nan 0.000 0.447 21 L N 0.762 121.967 121.223 -0.030 0.000 2.023 21 L HA -0.025 4.317 4.340 0.003 0.000 0.205 21 L C 3.029 179.884 176.870 -0.025 0.000 1.073 21 L CA 1.644 56.470 54.840 -0.023 0.000 0.745 21 L CB -1.424 40.625 42.059 -0.018 0.000 0.900 21 L HN 0.460 nan 8.230 nan 0.000 0.435 22 T N -2.449 112.088 114.554 -0.029 0.000 2.881 22 T HA -0.057 4.295 4.350 0.003 0.000 0.270 22 T C 1.636 176.316 174.700 -0.035 0.000 1.068 22 T CA 0.727 62.810 62.100 -0.029 0.000 1.131 22 T CB -0.675 68.175 68.868 -0.030 0.000 0.871 22 T HN 0.541 nan 8.240 nan 0.000 0.479 23 G N 1.654 110.427 108.800 -0.045 0.000 2.212 23 G HA2 -0.352 3.610 3.960 0.003 0.000 0.267 23 G HA3 -0.352 3.610 3.960 0.003 0.000 0.267 23 G C 0.123 174.986 174.900 -0.063 0.000 1.002 23 G CA 0.441 45.506 45.100 -0.058 0.000 0.729 23 G HN 0.885 nan 8.290 nan 0.000 0.517 24 R N 0.319 120.785 120.500 -0.056 0.000 2.288 24 R HA 0.491 4.833 4.340 0.003 0.000 0.326 24 R C -1.509 174.755 176.300 -0.060 0.000 0.959 24 R CA -0.716 55.352 56.100 -0.054 0.000 0.834 24 R CB 0.735 31.011 30.300 -0.041 0.000 1.157 24 R HN 0.080 nan 8.270 nan 0.000 0.470 25 D N 3.283 123.640 120.400 -0.071 0.000 2.414 25 D HA 0.182 4.824 4.640 0.003 0.000 0.232 25 D C 0.053 176.317 176.300 -0.060 0.000 1.070 25 D CA -0.394 53.563 54.000 -0.073 0.000 0.839 25 D CB 1.427 42.168 40.800 -0.097 0.000 1.079 25 D HN 0.352 nan 8.370 nan 0.000 0.521 26 K N 2.181 122.551 120.400 -0.049 0.000 2.323 26 K HA 0.098 4.419 4.320 0.003 0.000 0.197 26 K C 0.176 176.754 176.600 -0.037 0.000 1.043 26 K CA -0.110 56.153 56.287 -0.039 0.000 0.997 26 K CB -0.014 32.467 32.500 -0.032 0.000 0.807 26 K HN 0.390 nan 8.250 nan 0.000 0.497 27 N N 3.068 121.744 118.700 -0.040 0.000 2.292 27 N HA -0.107 4.634 4.740 0.003 0.000 0.242 27 N C 0.108 175.597 175.510 -0.035 0.000 1.243 27 N CA 0.513 53.542 53.050 -0.036 0.000 0.851 27 N CB 0.374 38.835 38.487 -0.043 0.000 1.093 27 N HN 0.139 nan 8.380 nan 0.000 0.450 28 Q N -0.570 119.215 119.800 -0.025 0.000 2.260 28 Q HA 0.606 4.948 4.340 0.003 0.000 0.242 28 Q C -0.837 175.148 176.000 -0.025 0.000 0.932 28 Q CA -0.660 55.130 55.803 -0.023 0.000 0.891 28 Q CB 0.686 29.416 28.738 -0.013 0.000 1.222 28 Q HN 0.202 nan 8.270 nan 0.000 0.453 29 V N 1.374 121.272 119.914 -0.026 0.000 2.513 29 V HA 0.528 4.650 4.120 0.003 0.000 0.299 29 V C -0.314 175.769 176.094 -0.017 0.000 1.035 29 V CA -0.612 61.670 62.300 -0.029 0.000 0.889 29 V CB 1.425 33.225 31.823 -0.039 0.000 0.988 29 V HN 0.886 nan 8.190 nan 0.000 0.440 30 E N 1.386 121.575 120.200 -0.018 0.000 2.429 30 E HA 0.706 5.057 4.350 0.003 0.000 0.276 30 E C -0.136 176.445 176.600 -0.031 0.000 0.953 30 E CA -0.146 56.247 56.400 -0.013 0.000 0.787 30 E CB 2.436 32.137 29.700 0.002 0.000 1.307 30 E HN 1.145 nan 8.360 nan 0.000 0.458 31 G N 0.960 109.740 108.800 -0.033 0.000 2.756 31 G HA2 -0.215 3.747 3.960 0.003 0.000 0.678 31 G HA3 -0.215 3.747 3.960 0.003 0.000 0.678 31 G C -0.088 174.795 174.900 -0.028 0.000 1.349 31 G CA -0.082 44.983 45.100 -0.057 0.000 0.847 31 G HN 0.543 nan 8.290 nan 0.000 0.548 32 E N -1.461 118.722 120.200 -0.027 0.000 2.307 32 E HA 0.341 4.692 4.350 0.003 0.000 0.195 32 E C 0.971 177.588 176.600 0.028 0.000 0.975 32 E CA 0.856 57.263 56.400 0.011 0.000 0.878 32 E CB 0.740 30.451 29.700 0.018 0.000 0.845 32 E HN 0.562 nan 8.360 nan 0.000 0.488 33 V N 2.233 122.149 119.914 0.002 0.000 2.487 33 V HA 0.285 4.406 4.120 0.003 0.000 0.298 33 V C -0.524 175.564 176.094 -0.010 0.000 1.028 33 V CA -0.998 61.314 62.300 0.021 0.000 0.860 33 V CB 1.715 33.550 31.823 0.020 0.000 0.991 33 V HN 0.015 nan 8.190 nan 0.000 0.427 34 Q N 3.962 123.762 119.800 -0.001 0.000 2.241 34 Q HA 0.577 4.918 4.340 0.003 0.000 0.254 34 Q C -0.585 175.373 176.000 -0.070 0.000 0.917 34 Q CA -0.390 55.386 55.803 -0.044 0.000 0.919 34 Q CB 2.552 31.258 28.738 -0.054 0.000 1.237 34 Q HN 0.659 nan 8.270 nan 0.000 0.434 35 I N 2.769 123.280 120.570 -0.099 0.000 2.325 35 I HA 0.275 4.447 4.170 0.003 0.000 0.291 35 I C 0.358 176.353 176.117 -0.203 0.000 1.019 35 I CA -0.816 60.404 61.300 -0.135 0.000 1.302 35 I CB 0.845 38.779 38.000 -0.110 0.000 1.401 35 I HN 0.265 nan 8.210 nan 0.000 0.485 36 V N 2.078 121.794 119.914 -0.330 0.000 3.001 36 V HA 0.784 4.905 4.120 0.003 0.000 0.314 36 V C -0.413 175.330 176.094 -0.585 0.000 1.099 36 V CA -0.350 61.674 62.300 -0.461 0.000 0.989 36 V CB 2.002 33.485 31.823 -0.566 0.000 1.040 36 V HN 0.678 nan 8.190 nan 0.000 0.434 37 S N 0.619 116.059 115.700 -0.433 0.000 2.564 37 S HA 0.872 5.344 4.470 0.003 0.000 0.274 37 S C -0.123 174.376 174.600 -0.169 0.000 1.124 37 S CA 0.111 58.140 58.200 -0.286 0.000 0.869 37 S CB 2.226 65.329 63.200 -0.161 0.000 1.105 37 S HN 1.446 nan 8.310 nan 0.000 0.472 38 T N -0.109 114.426 114.554 -0.032 0.000 2.708 38 T HA 0.778 5.130 4.350 0.003 0.000 0.256 38 T C 1.375 176.084 174.700 0.015 0.000 0.946 38 T CA 0.025 62.142 62.100 0.028 0.000 1.039 38 T CB 0.156 69.097 68.868 0.121 0.000 1.557 38 T HN 0.572 nan 8.240 nan 0.000 0.576 39 A N 0.776 123.612 122.820 0.026 0.000 1.854 39 A HA 0.084 4.405 4.320 0.003 0.000 0.214 39 A C 2.439 180.039 177.584 0.026 0.000 1.192 39 A CA 2.039 54.085 52.037 0.017 0.000 0.611 39 A CB -1.686 17.323 19.000 0.015 0.000 0.832 39 A HN 0.972 nan 8.150 nan 0.000 0.442 40 T N -2.389 112.190 114.554 0.042 0.000 3.043 40 T HA 0.208 4.560 4.350 0.003 0.000 0.263 40 T C 0.677 175.416 174.700 0.065 0.000 1.094 40 T CA 0.677 62.805 62.100 0.046 0.000 1.127 40 T CB -0.054 68.840 68.868 0.044 0.000 0.905 40 T HN 0.532 nan 8.240 nan 0.000 0.490 41 Q N -0.177 119.682 119.800 0.098 0.000 2.482 41 Q HA 0.530 4.872 4.340 0.003 0.000 0.286 41 Q C -1.621 174.484 176.000 0.174 0.000 1.007 41 Q CA -0.712 55.185 55.803 0.157 0.000 0.801 41 Q CB 2.591 31.462 28.738 0.221 0.000 1.455 41 Q HN 0.084 nan 8.270 nan 0.000 0.398 42 T N 1.756 116.417 114.554 0.179 0.000 2.861 42 T HA 0.797 5.148 4.350 0.003 0.000 0.287 42 T C -1.130 173.684 174.700 0.189 0.000 1.003 42 T CA -0.431 61.687 62.100 0.029 0.000 0.977 42 T CB 0.489 69.340 68.868 -0.028 0.000 0.996 42 T HN 0.471 nan 8.240 nan 0.000 0.448 43 F N 0.234 120.159 119.950 -0.042 0.000 3.129 43 F HA 0.800 5.328 4.527 0.002 0.000 0.326 43 F C -1.943 173.844 175.800 -0.022 0.000 1.202 43 F CA -1.703 56.269 58.000 -0.046 0.000 0.929 43 F CB 0.783 39.740 39.000 -0.073 0.000 1.473 43 F HN 0.310 nan 8.300 nan 0.000 0.512 44 L N 1.119 122.461 121.223 0.199 0.000 2.333 44 L HA 0.896 5.238 4.340 0.003 0.000 0.269 44 L C -0.744 176.248 176.870 0.204 0.000 1.010 44 L CA -1.292 53.613 54.840 0.108 0.000 0.818 44 L CB 1.913 44.040 42.059 0.113 0.000 1.306 44 L HN 0.930 nan 8.230 nan 0.000 0.430 45 A N 0.868 123.779 122.820 0.151 0.000 2.353 45 A HA 0.718 5.040 4.320 0.003 0.000 0.299 45 A C -0.606 177.099 177.584 0.202 0.000 1.089 45 A CA -0.408 51.775 52.037 0.244 0.000 0.736 45 A CB 1.427 20.594 19.000 0.279 0.000 1.195 45 A HN 0.598 nan 8.150 nan 0.000 0.447 46 T N 1.571 116.277 114.554 0.253 0.000 2.829 46 T HA 0.393 4.745 4.350 0.003 0.000 0.282 46 T C -0.225 174.645 174.700 0.284 0.000 0.990 46 T CA -0.111 62.122 62.100 0.222 0.000 1.028 46 T CB 0.556 69.543 68.868 0.199 0.000 0.951 46 T HN 0.668 nan 8.240 nan 0.000 0.460 47 C N 4.722 124.145 119.300 0.205 0.000 2.303 47 C HA 0.597 5.058 4.460 0.003 0.000 0.341 47 C C 0.282 175.415 174.990 0.238 0.000 1.244 47 C CA -0.887 58.257 59.018 0.211 0.000 1.765 47 C CB -1.827 25.984 27.740 0.119 0.000 2.379 47 C HN 0.724 nan 8.230 nan 0.000 0.530 48 I N 3.047 123.848 120.570 0.384 0.000 2.533 48 I HA 0.327 4.498 4.170 0.003 0.000 0.290 48 I C 0.077 176.401 176.117 0.344 0.000 1.056 48 I CA -0.381 61.103 61.300 0.308 0.000 1.057 48 I CB 1.359 39.501 38.000 0.237 0.000 1.240 48 I HN 0.758 nan 8.210 nan 0.000 0.423 49 N N 4.434 123.249 118.700 0.192 0.000 2.688 49 N HA -0.211 4.531 4.740 0.003 0.000 0.258 49 N C 0.950 176.551 175.510 0.152 0.000 1.016 49 N CA 0.571 53.717 53.050 0.161 0.000 0.747 49 N CB -0.567 38.035 38.487 0.193 0.000 0.895 49 N HN 1.202 nan 8.380 nan 0.000 0.543 50 G N -1.938 106.927 108.800 0.109 0.000 2.205 50 G HA2 -0.345 3.617 3.960 0.003 0.000 0.269 50 G HA3 -0.345 3.617 3.960 0.003 0.000 0.269 50 G C 0.150 175.078 174.900 0.048 0.000 0.977 50 G CA 0.680 45.824 45.100 0.073 0.000 0.652 50 G HN 0.474 nan 8.290 nan 0.000 0.539 51 V N 0.151 120.091 119.914 0.043 0.000 2.604 51 V HA 0.582 4.704 4.120 0.003 0.000 0.305 51 V C 0.531 176.493 176.094 -0.219 0.000 1.043 51 V CA -0.529 61.673 62.300 -0.162 0.000 0.888 51 V CB 1.872 33.416 31.823 -0.464 0.000 0.995 51 V HN 0.657 nan 8.190 nan 0.000 0.429 52 C N 5.987 125.200 119.300 -0.144 0.000 2.265 52 C HA 0.683 5.145 4.460 0.003 0.000 0.332 52 C C -0.658 174.368 174.990 0.061 0.000 1.248 52 C CA -0.780 58.272 59.018 0.057 0.000 1.727 52 C CB -1.114 26.722 27.740 0.159 0.000 2.348 52 C HN 0.825 nan 8.230 nan 0.000 0.519 53 W N 3.989 125.409 121.300 0.198 0.000 2.578 53 W HA 0.698 5.360 4.660 0.002 0.000 0.346 53 W C 0.581 177.199 176.519 0.164 0.000 1.075 53 W CA -0.197 57.223 57.345 0.125 0.000 1.233 53 W CB 1.809 31.314 29.460 0.076 0.000 1.358 53 W HN 0.765 nan 8.180 nan 0.000 0.574 54 T N -0.428 114.346 114.554 0.367 0.000 2.665 54 T HA 0.459 4.811 4.350 0.003 0.000 0.303 54 T C -1.300 173.492 174.700 0.153 0.000 1.334 54 T CA -0.708 61.575 62.100 0.305 0.000 1.011 54 T CB 0.327 69.482 68.868 0.477 0.000 1.573 54 T HN 0.475 nan 8.240 nan 0.000 0.492 55 V N 2.015 121.941 119.914 0.019 0.000 2.649 55 V HA 0.462 4.584 4.120 0.003 0.000 0.292 55 V C 1.055 177.046 176.094 -0.171 0.000 1.055 55 V CA -0.329 61.905 62.300 -0.109 0.000 1.023 55 V CB 0.600 32.233 31.823 -0.317 0.000 0.992 55 V HN 0.930 nan 8.190 nan 0.000 0.480 56 Y N 3.892 124.113 120.300 -0.133 0.000 2.242 56 Y HA -0.169 4.384 4.550 0.004 0.000 0.291 56 Y C 2.470 178.291 175.900 -0.131 0.000 1.137 56 Y CA 2.195 60.234 58.100 -0.102 0.000 1.181 56 Y CB -0.292 38.149 38.460 -0.032 0.000 0.989 56 Y HN 0.924 nan 8.280 nan 0.000 0.527 57 H N -1.915 117.120 119.070 -0.058 0.000 2.568 57 H HA 0.061 4.618 4.556 0.002 0.000 0.281 57 H C 1.573 176.703 175.328 -0.330 0.000 1.028 57 H CA 1.065 57.027 56.048 -0.144 0.000 1.199 57 H CB -0.222 29.504 29.762 -0.060 0.000 1.352 57 H HN 0.502 nan 8.280 nan 0.000 0.605 58 G N 0.033 108.357 108.800 -0.793 0.000 2.828 58 G HA2 0.193 4.154 3.960 0.003 0.000 0.201 58 G HA3 0.193 4.154 3.960 0.003 0.000 0.201 58 G C 1.754 176.338 174.900 -0.527 0.000 1.102 58 G CA 0.361 44.849 45.100 -1.021 0.000 0.815 58 G HN 0.483 nan 8.290 nan 0.000 0.590 59 A N 0.189 122.820 122.820 -0.316 0.000 2.021 59 A HA 0.478 4.799 4.320 0.003 0.000 0.216 59 A C 2.030 179.560 177.584 -0.090 0.000 1.163 59 A CA 1.638 53.746 52.037 0.118 0.000 0.676 59 A CB -0.865 18.308 19.000 0.289 0.000 0.818 59 A HN 1.703 nan 8.150 nan 0.000 0.453 60 G N -0.628 107.892 108.800 -0.467 0.000 2.582 60 G HA2 -0.377 3.585 3.960 0.003 0.000 0.288 60 G HA3 -0.377 3.585 3.960 0.003 0.000 0.288 60 G C 0.859 175.561 174.900 -0.330 0.000 1.247 60 G CA 1.655 46.327 45.100 -0.712 0.000 0.972 60 G HN 1.259 nan 8.290 nan 0.000 0.557 61 T N -0.647 113.848 114.554 -0.099 0.000 3.188 61 T HA 0.389 4.741 4.350 0.003 0.000 0.250 61 T C 1.116 175.870 174.700 0.090 0.000 1.077 61 T CA 0.580 62.707 62.100 0.046 0.000 0.967 61 T CB 0.002 68.924 68.868 0.090 0.000 1.006 61 T HN 0.693 nan 8.240 nan 0.000 0.552 62 R N 2.681 123.252 120.500 0.119 0.000 2.758 62 R HA 0.208 4.549 4.340 0.003 0.000 0.263 62 R C 0.730 177.235 176.300 0.341 0.000 1.010 62 R CA 0.387 56.600 56.100 0.189 0.000 1.114 62 R CB 0.192 30.603 30.300 0.185 0.000 0.985 62 R HN 0.497 nan 8.270 nan 0.000 0.439 63 T N -0.453 114.239 114.554 0.229 0.000 2.816 63 T HA 0.419 4.771 4.350 0.003 0.000 0.282 63 T C 0.513 175.197 174.700 -0.026 0.000 0.993 63 T CA -0.785 61.455 62.100 0.232 0.000 0.994 63 T CB 0.970 69.887 68.868 0.082 0.000 1.025 63 T HN 0.496 nan 8.240 nan 0.000 0.529 64 I N 0.863 121.209 120.570 -0.372 0.000 2.377 64 I HA 0.580 4.752 4.170 0.003 0.000 0.293 64 I C 0.368 176.267 176.117 -0.363 0.000 0.987 64 I CA -1.146 59.742 61.300 -0.687 0.000 1.185 64 I CB 1.116 38.194 38.000 -1.536 0.000 1.341 64 I HN 0.977 nan 8.210 nan 0.000 0.455 65 A N 5.488 128.135 122.820 -0.287 0.000 2.498 65 A HA 0.502 4.824 4.320 0.003 0.000 0.239 65 A C 0.023 177.498 177.584 -0.182 0.000 1.068 65 A CA 0.431 52.356 52.037 -0.186 0.000 0.766 65 A CB 0.131 19.040 19.000 -0.151 0.000 1.003 65 A HN 0.821 nan 8.150 nan 0.000 0.497 66 S N 1.305 116.928 115.700 -0.129 0.000 2.720 66 S HA 0.723 5.195 4.470 0.003 0.000 0.287 66 S C -2.708 171.847 174.600 -0.075 0.000 1.168 66 S CA -0.992 57.143 58.200 -0.108 0.000 0.832 66 S CB 1.340 64.477 63.200 -0.105 0.000 1.166 66 S HN 0.232 nan 8.310 nan 0.000 0.493 67 P HA 0.190 nan 4.420 nan 0.000 0.230 67 P C 0.188 177.464 177.300 -0.040 0.000 1.158 67 P CA 0.896 63.968 63.100 -0.047 0.000 0.769 67 P CB -0.045 31.631 31.700 -0.039 0.000 0.807 68 K N -0.803 119.572 120.400 -0.042 0.000 2.537 68 K HA 0.426 4.748 4.320 0.003 0.000 0.206 68 K C 0.602 177.181 176.600 -0.034 0.000 1.041 68 K CA -0.014 56.253 56.287 -0.034 0.000 1.090 68 K CB 0.522 33.005 32.500 -0.029 0.000 0.833 68 K HN 0.078 nan 8.250 nan 0.000 0.493 69 G N 1.536 110.311 108.800 -0.042 0.000 2.660 69 G HA2 -0.185 3.777 3.960 0.003 0.000 0.247 69 G HA3 -0.185 3.777 3.960 0.003 0.000 0.247 69 G C -2.879 171.991 174.900 -0.050 0.000 1.328 69 G CA -1.308 43.767 45.100 -0.041 0.000 0.884 69 G HN -0.056 nan 8.290 nan 0.000 0.531 70 P HA 0.445 nan 4.420 nan 0.000 0.269 70 P C -0.247 177.034 177.300 -0.031 0.000 1.209 70 P CA -0.269 62.804 63.100 -0.046 0.000 0.776 70 P CB 1.113 32.799 31.700 -0.023 0.000 0.876 71 V N 4.461 124.354 119.914 -0.035 0.000 2.531 71 V HA 0.330 4.451 4.120 0.003 0.000 0.301 71 V C 0.296 176.469 176.094 0.133 0.000 1.034 71 V CA -0.688 61.620 62.300 0.013 0.000 0.865 71 V CB 1.840 33.650 31.823 -0.021 0.000 0.995 71 V HN 0.447 nan 8.190 nan 0.000 0.424 72 I N 3.345 123.994 120.570 0.132 0.000 2.581 72 I HA 0.267 4.438 4.170 0.003 0.000 0.288 72 I C 0.815 177.035 176.117 0.172 0.000 1.047 72 I CA 0.265 61.653 61.300 0.147 0.000 1.374 72 I CB 1.208 39.239 38.000 0.051 0.000 1.423 72 I HN 0.685 nan 8.210 nan 0.000 0.549 73 Q N 5.497 125.346 119.800 0.082 0.000 2.428 73 Q HA 0.010 4.352 4.340 0.003 0.000 0.276 73 Q C 0.448 176.329 176.000 -0.198 0.000 1.059 73 Q CA 0.546 56.237 55.803 -0.185 0.000 0.923 73 Q CB 0.669 29.224 28.738 -0.305 0.000 1.283 73 Q HN 0.694 nan 8.270 nan 0.000 0.447 74 M N 0.743 120.136 119.600 -0.344 0.000 2.461 74 M HA 0.111 4.593 4.480 0.003 0.000 0.255 74 M C -0.951 174.846 176.300 -0.839 0.000 1.137 74 M CA 0.535 55.485 55.300 -0.583 0.000 1.086 74 M CB 0.800 32.933 32.600 -0.778 0.000 1.356 74 M HN 0.537 nan 8.290 nan 0.000 0.487 75 Y N -1.417 118.777 120.300 -0.176 0.000 2.519 75 Y HA 0.380 4.931 4.550 0.002 0.000 0.336 75 Y C -0.733 175.117 175.900 -0.084 0.000 1.089 75 Y CA -1.411 56.637 58.100 -0.087 0.000 1.025 75 Y CB 1.823 40.264 38.460 -0.032 0.000 1.318 75 Y HN -0.293 nan 8.280 nan 0.000 0.452 76 T N 2.345 116.983 114.554 0.140 0.000 3.170 76 T HA 0.248 4.600 4.350 0.003 0.000 0.315 76 T C -1.487 173.243 174.700 0.050 0.000 0.967 76 T CA -0.870 61.279 62.100 0.082 0.000 1.024 76 T CB 0.650 69.551 68.868 0.055 0.000 1.018 76 T HN 0.510 nan 8.240 nan 0.000 0.449 77 N N 3.149 121.864 118.700 0.024 0.000 2.623 77 N HA 0.257 4.999 4.740 0.003 0.000 0.256 77 N C 0.931 176.341 175.510 -0.167 0.000 1.045 77 N CA -0.711 52.311 53.050 -0.045 0.000 0.863 77 N CB 0.850 39.340 38.487 0.006 0.000 1.182 77 N HN 0.226 nan 8.380 nan 0.000 0.523 78 V N 1.860 121.579 119.914 -0.325 0.000 2.392 78 V HA -0.222 3.899 4.120 0.003 0.000 0.249 78 V C 1.345 177.271 176.094 -0.281 0.000 1.059 78 V CA 1.875 63.847 62.300 -0.548 0.000 1.051 78 V CB -0.319 31.120 31.823 -0.640 0.000 0.658 78 V HN 0.595 nan 8.190 nan 0.000 0.455 79 D N -0.448 119.852 120.400 -0.167 0.000 2.117 79 D HA -0.166 4.476 4.640 0.003 0.000 0.198 79 D C 2.223 178.474 176.300 -0.080 0.000 0.982 79 D CA 1.103 55.039 54.000 -0.106 0.000 0.828 79 D CB -0.197 40.556 40.800 -0.079 0.000 0.967 79 D HN 0.392 nan 8.370 nan 0.000 0.464 80 Q N 0.315 120.071 119.800 -0.073 0.000 2.369 80 Q HA -0.081 4.261 4.340 0.003 0.000 0.206 80 Q C -0.275 175.714 176.000 -0.018 0.000 0.963 80 Q CA 0.728 56.501 55.803 -0.049 0.000 0.894 80 Q CB 0.031 28.740 28.738 -0.049 0.000 0.965 80 Q HN 0.064 nan 8.270 nan 0.000 0.475 81 D N -1.766 118.628 120.400 -0.010 0.000 2.835 81 D HA -0.184 4.458 4.640 0.003 0.000 0.230 81 D C -1.597 174.773 176.300 0.117 0.000 1.130 81 D CA 0.330 54.381 54.000 0.086 0.000 0.738 81 D CB -1.158 39.712 40.800 0.116 0.000 1.090 81 D HN 0.202 nan 8.370 nan 0.000 0.433 82 L N -0.122 121.162 121.223 0.101 0.000 2.362 82 L HA 0.846 5.188 4.340 0.003 0.000 0.271 82 L C -0.970 176.017 176.870 0.194 0.000 1.002 82 L CA -0.772 54.153 54.840 0.142 0.000 0.818 82 L CB 2.216 44.325 42.059 0.084 0.000 1.298 82 L HN -0.098 nan 8.230 nan 0.000 0.420 83 V N 2.307 122.341 119.914 0.201 0.000 3.087 83 V HA 0.950 5.072 4.120 0.003 0.000 0.306 83 V C -0.418 175.611 176.094 -0.108 0.000 1.187 83 V CA -0.139 62.157 62.300 -0.007 0.000 0.999 83 V CB 2.353 34.063 31.823 -0.188 0.000 1.049 83 V HN 0.915 nan 8.190 nan 0.000 0.431 84 G N 2.153 110.701 108.800 -0.420 0.000 2.753 84 G HA2 0.613 4.575 3.960 0.003 0.000 0.297 84 G HA3 0.613 4.575 3.960 0.003 0.000 0.297 84 G C -1.767 172.771 174.900 -0.603 0.000 1.430 84 G CA -0.415 44.308 45.100 -0.628 0.000 1.040 84 G HN 0.491 nan 8.290 nan 0.000 0.530 85 W N 0.823 121.991 121.300 -0.219 0.000 2.655 85 W HA 0.460 5.122 4.660 0.003 0.000 0.358 85 W C -2.212 174.185 176.519 -0.204 0.000 1.100 85 W CA -2.078 55.163 57.345 -0.172 0.000 1.195 85 W CB 1.896 31.292 29.460 -0.106 0.000 1.403 85 W HN 0.286 nan 8.180 nan 0.000 0.589 86 P HA 0.093 nan 4.420 nan 0.000 0.268 86 P C -0.268 177.052 177.300 0.032 0.000 1.204 86 P CA 0.126 63.228 63.100 0.004 0.000 0.768 86 P CB 0.273 31.968 31.700 -0.008 0.000 0.842 87 A N 5.598 128.425 122.820 0.012 0.000 2.520 87 A HA 0.286 4.607 4.320 0.003 0.000 0.245 87 A C -1.848 175.738 177.584 0.003 0.000 1.072 87 A CA -0.801 51.248 52.037 0.020 0.000 0.761 87 A CB -1.484 17.532 19.000 0.027 0.000 1.004 87 A HN 0.428 nan 8.150 nan 0.000 0.499 88 P HA 0.023 nan 4.420 nan 0.000 0.266 88 P C -0.312 176.975 177.300 -0.021 0.000 1.193 88 P CA 0.031 63.111 63.100 -0.033 0.000 0.770 88 P CB 0.352 32.020 31.700 -0.053 0.000 0.836 89 Q N 1.628 121.414 119.800 -0.023 0.000 2.262 89 Q HA 0.149 4.491 4.340 0.003 0.000 0.298 89 Q C 1.605 177.596 176.000 -0.015 0.000 1.083 89 Q CA 1.813 57.607 55.803 -0.016 0.000 0.962 89 Q CB -0.529 28.198 28.738 -0.019 0.000 1.104 89 Q HN 0.873 nan 8.270 nan 0.000 0.376 90 G N 2.038 110.833 108.800 -0.007 0.000 2.217 90 G HA2 -0.309 3.653 3.960 0.003 0.000 0.246 90 G HA3 -0.309 3.653 3.960 0.003 0.000 0.246 90 G C 0.383 175.281 174.900 -0.003 0.000 0.990 90 G CA 0.438 45.535 45.100 -0.004 0.000 0.627 90 G HN 0.819 nan 8.290 nan 0.000 0.522 91 S N -0.310 115.388 115.700 -0.004 0.000 2.608 91 S HA 0.686 5.158 4.470 0.003 0.000 0.261 91 S C 0.289 174.896 174.600 0.011 0.000 1.314 91 S CA 0.239 58.440 58.200 0.001 0.000 0.992 91 S CB 1.863 65.066 63.200 0.005 0.000 0.935 91 S HN 0.682 nan 8.310 nan 0.000 0.564 92 R N -0.339 120.171 120.500 0.016 0.000 2.807 92 R HA 0.570 4.912 4.340 0.003 0.000 0.276 92 R C -1.041 175.281 176.300 0.036 0.000 0.979 92 R CA -0.514 55.599 56.100 0.023 0.000 0.928 92 R CB 2.140 32.451 30.300 0.018 0.000 1.191 92 R HN 0.723 nan 8.270 nan 0.000 0.471 93 S N 2.005 117.730 115.700 0.041 0.000 2.509 93 S HA 0.472 4.943 4.470 0.003 0.000 0.297 93 S C -0.277 174.353 174.600 0.050 0.000 1.118 93 S CA -0.662 57.574 58.200 0.059 0.000 1.074 93 S CB 0.971 64.211 63.200 0.067 0.000 1.038 93 S HN 0.357 nan 8.310 nan 0.000 0.498 94 L N 2.131 123.393 121.223 0.065 0.000 2.453 94 L HA 0.322 4.664 4.340 0.003 0.000 0.261 94 L C 0.547 177.418 176.870 0.002 0.000 1.179 94 L CA -0.221 54.647 54.840 0.046 0.000 0.813 94 L CB 0.686 42.784 42.059 0.065 0.000 1.110 94 L HN 0.505 nan 8.230 nan 0.000 0.466 95 T N 2.537 117.045 114.554 -0.077 0.000 2.799 95 T HA 0.317 4.668 4.350 0.003 0.000 0.286 95 T C -2.393 172.212 174.700 -0.160 0.000 0.973 95 T CA -1.140 60.834 62.100 -0.211 0.000 1.035 95 T CB 1.446 69.955 68.868 -0.598 0.000 0.932 95 T HN 0.295 nan 8.240 nan 0.000 0.469 96 P HA 0.144 nan 4.420 nan 0.000 0.271 96 P C -0.131 177.160 177.300 -0.015 0.000 1.216 96 P CA -0.601 62.474 63.100 -0.043 0.000 0.776 96 P CB 0.317 31.994 31.700 -0.038 0.000 0.881 97 C N 3.532 122.870 119.300 0.063 0.000 2.653 97 C HA 0.231 4.693 4.460 0.003 0.000 0.421 97 C C 1.562 176.601 174.990 0.081 0.000 1.334 97 C CA 0.903 60.000 59.018 0.132 0.000 1.885 97 C CB -1.159 26.632 27.740 0.085 0.000 2.645 97 C HN 0.781 nan 8.230 nan 0.000 0.601 98 T N 0.432 115.051 114.554 0.108 0.000 3.058 98 T HA 0.040 4.391 4.350 0.003 0.000 0.278 98 T C 1.003 175.734 174.700 0.052 0.000 0.974 98 T CA 0.496 62.633 62.100 0.063 0.000 0.893 98 T CB -0.888 68.011 68.868 0.052 0.000 1.138 98 T HN 0.959 nan 8.240 nan 0.000 0.529 99 C N 1.245 120.577 119.300 0.053 0.000 2.576 99 C HA 0.630 5.092 4.460 0.003 0.000 0.267 99 C C 2.402 177.404 174.990 0.019 0.000 1.364 99 C CA -0.346 58.690 59.018 0.030 0.000 1.723 99 C CB -1.729 26.021 27.740 0.017 0.000 1.778 99 C HN 0.773 nan 8.230 nan 0.000 0.572 100 G N 1.710 110.523 108.800 0.021 0.000 2.280 100 G HA2 -0.308 3.654 3.960 0.003 0.000 0.282 100 G HA3 -0.308 3.654 3.960 0.003 0.000 0.282 100 G C 0.378 175.282 174.900 0.007 0.000 1.000 100 G CA 0.906 46.015 45.100 0.016 0.000 0.751 100 G HN 1.085 nan 8.290 nan 0.000 0.515 101 S N -1.205 114.496 115.700 0.002 0.000 2.569 101 S HA 0.402 4.873 4.470 0.003 0.000 0.274 101 S C 1.505 176.091 174.600 -0.023 0.000 1.353 101 S CA 0.856 59.051 58.200 -0.008 0.000 1.023 101 S CB 0.966 64.163 63.200 -0.006 0.000 0.876 101 S HN 0.472 nan 8.310 nan 0.000 0.540 102 S N 1.057 116.737 115.700 -0.033 0.000 2.559 102 S HA 0.216 4.687 4.470 0.003 0.000 0.226 102 S C -0.779 173.764 174.600 -0.095 0.000 1.000 102 S CA -0.396 57.777 58.200 -0.045 0.000 0.948 102 S CB 0.081 63.265 63.200 -0.025 0.000 0.870 102 S HN 0.697 nan 8.310 nan 0.000 0.497 103 D N 2.404 122.734 120.400 -0.116 0.000 2.428 103 D HA 0.317 4.959 4.640 0.003 0.000 0.221 103 D C -0.432 175.624 176.300 -0.408 0.000 1.123 103 D CA 0.047 53.910 54.000 -0.227 0.000 0.869 103 D CB 0.823 41.558 40.800 -0.108 0.000 1.032 103 D HN 0.263 nan 8.370 nan 0.000 0.506 104 L N 1.806 122.693 121.223 -0.560 0.000 2.352 104 L HA 0.473 4.815 4.340 0.003 0.000 0.269 104 L C -0.653 175.630 176.870 -0.979 0.000 1.034 104 L CA -1.025 53.477 54.840 -0.563 0.000 0.806 104 L CB 1.036 42.872 42.059 -0.372 0.000 1.244 104 L HN 0.261 nan 8.230 nan 0.000 0.447 105 Y N 1.757 121.998 120.300 -0.098 0.000 2.327 105 Y HA 0.338 4.889 4.550 0.002 0.000 0.325 105 Y C -0.339 175.514 175.900 -0.079 0.000 0.999 105 Y CA -0.696 57.360 58.100 -0.074 0.000 1.195 105 Y CB 1.887 40.317 38.460 -0.049 0.000 1.132 105 Y HN 0.307 nan 8.280 nan 0.000 0.455 106 L N 4.547 125.776 121.223 0.011 0.000 2.331 106 L HA 0.554 4.895 4.340 0.003 0.000 0.278 106 L C -0.790 176.117 176.870 0.062 0.000 1.106 106 L CA -0.275 54.555 54.840 -0.016 0.000 0.824 106 L CB 0.859 42.841 42.059 -0.128 0.000 1.142 106 L HN 0.415 nan 8.230 nan 0.000 0.443 107 V N 4.760 124.720 119.914 0.076 0.000 2.328 107 V HA 0.396 4.517 4.120 0.003 0.000 0.278 107 V C 0.482 176.642 176.094 0.111 0.000 1.021 107 V CA -0.320 62.036 62.300 0.093 0.000 0.838 107 V CB 1.126 32.992 31.823 0.073 0.000 0.999 107 V HN 0.959 nan 8.190 nan 0.000 0.447 108 T N 2.251 116.883 114.554 0.131 0.000 2.847 108 T HA 0.307 4.658 4.350 0.003 0.000 0.279 108 T C 1.258 175.961 174.700 0.004 0.000 0.984 108 T CA -0.421 61.749 62.100 0.115 0.000 0.988 108 T CB 0.879 69.860 68.868 0.188 0.000 1.040 108 T HN 0.736 nan 8.240 nan 0.000 0.528 109 R N -0.102 120.317 120.500 -0.135 0.000 2.237 109 R HA -0.055 4.286 4.340 0.003 0.000 0.219 109 R C 1.209 177.329 176.300 -0.299 0.000 1.080 109 R CA 1.089 57.051 56.100 -0.229 0.000 0.995 109 R CB -0.623 29.515 30.300 -0.269 0.000 0.875 109 R HN 0.704 nan 8.270 nan 0.000 0.462 110 H N 0.652 119.695 119.070 -0.045 0.000 2.533 110 H HA 0.301 4.858 4.556 0.002 0.000 0.271 110 H C 0.810 176.161 175.328 0.038 0.000 1.000 110 H CA 0.468 56.502 56.048 -0.023 0.000 1.149 110 H CB 0.621 30.342 29.762 -0.069 0.000 1.375 110 H HN 0.430 nan 8.280 nan 0.000 0.582 111 A N 1.170 124.054 122.820 0.107 0.000 2.925 111 A HA -0.180 4.142 4.320 0.003 0.000 0.265 111 A C -0.472 177.194 177.584 0.138 0.000 1.419 111 A CA 0.733 52.830 52.037 0.100 0.000 0.807 111 A CB -1.792 17.263 19.000 0.092 0.000 1.043 111 A HN 0.345 nan 8.150 nan 0.000 0.600 112 D N -0.834 119.679 120.400 0.188 0.000 2.268 112 D HA 0.568 5.209 4.640 0.003 0.000 0.249 112 D C 0.013 176.404 176.300 0.152 0.000 1.008 112 D CA -0.175 53.938 54.000 0.188 0.000 0.939 112 D CB 1.779 42.753 40.800 0.289 0.000 1.170 112 D HN 0.249 nan 8.370 nan 0.000 0.468 113 V N 2.512 122.493 119.914 0.112 0.000 2.357 113 V HA 0.367 4.489 4.120 0.003 0.000 0.284 113 V C 0.220 176.384 176.094 0.117 0.000 1.018 113 V CA -0.729 61.632 62.300 0.102 0.000 0.841 113 V CB 0.972 32.824 31.823 0.047 0.000 0.991 113 V HN 0.362 nan 8.190 nan 0.000 0.437 114 I N 3.659 124.303 120.570 0.122 0.000 2.465 114 I HA 0.675 4.846 4.170 0.003 0.000 0.291 114 I C -2.598 173.576 176.117 0.096 0.000 1.014 114 I CA -2.690 58.661 61.300 0.085 0.000 1.093 114 I CB 2.526 40.528 38.000 0.004 0.000 1.267 114 I HN 0.334 nan 8.210 nan 0.000 0.431 115 P HA 0.098 nan 4.420 nan 0.000 0.268 115 P C -0.677 176.532 177.300 -0.150 0.000 1.204 115 P CA 0.047 63.135 63.100 -0.021 0.000 0.768 115 P CB 1.490 33.221 31.700 0.053 0.000 0.842 116 V N 4.475 124.212 119.914 -0.295 0.000 2.686 116 V HA 0.353 4.475 4.120 0.003 0.000 0.306 116 V C 0.246 176.204 176.094 -0.228 0.000 1.065 116 V CA -0.788 61.381 62.300 -0.218 0.000 0.894 116 V CB 2.237 33.935 31.823 -0.208 0.000 1.004 116 V HN 0.451 nan 8.190 nan 0.000 0.424 117 R N 3.222 123.642 120.500 -0.134 0.000 2.229 117 R HA 0.538 4.879 4.340 0.003 0.000 0.328 117 R C -0.033 176.239 176.300 -0.047 0.000 1.009 117 R CA -0.572 55.468 56.100 -0.101 0.000 0.864 117 R CB 0.719 30.978 30.300 -0.067 0.000 1.085 117 R HN 0.740 nan 8.270 nan 0.000 0.453 118 R N 2.600 123.077 120.500 -0.038 0.000 2.537 118 R HA 0.121 4.463 4.340 0.003 0.000 0.280 118 R C -0.316 176.004 176.300 0.034 0.000 1.058 118 R CA 0.599 56.721 56.100 0.037 0.000 1.057 118 R CB 0.610 30.931 30.300 0.036 0.000 0.973 118 R HN 0.642 nan 8.270 nan 0.000 0.438 119 R N 2.922 123.455 120.500 0.055 0.000 2.569 119 R HA 0.267 4.609 4.340 0.003 0.000 0.429 119 R C -0.685 175.623 176.300 0.013 0.000 0.994 119 R CA 0.223 56.337 56.100 0.023 0.000 1.089 119 R CB 1.350 31.659 30.300 0.014 0.000 1.420 119 R HN 0.973 nan 8.270 nan 0.000 0.615 120 G N -0.012 108.800 108.800 0.020 0.000 2.369 120 G HA2 -0.115 3.847 3.960 0.003 0.000 0.293 120 G HA3 -0.115 3.847 3.960 0.003 0.000 0.293 120 G C -0.523 174.370 174.900 -0.011 0.000 1.301 120 G CA -0.640 44.452 45.100 -0.013 0.000 0.913 120 G HN -0.054 nan 8.290 nan 0.000 0.540 121 D N -0.455 119.905 120.400 -0.067 0.000 2.224 121 D HA 0.048 4.690 4.640 0.003 0.000 0.205 121 D C 2.197 178.346 176.300 -0.251 0.000 0.965 121 D CA 2.101 56.053 54.000 -0.080 0.000 0.852 121 D CB 0.291 41.040 40.800 -0.086 0.000 0.947 121 D HN 0.730 nan 8.370 nan 0.000 0.494 122 S N -1.387 114.011 115.700 -0.502 0.000 3.053 122 S HA 0.204 4.675 4.470 0.003 0.000 0.255 122 S C 0.217 174.204 174.600 -1.021 0.000 0.976 122 S CA -0.729 56.821 58.200 -1.085 0.000 1.159 122 S CB 0.843 63.710 63.200 -0.554 0.000 1.110 122 S HN 0.060 nan 8.310 nan 0.000 0.633 123 R N -0.022 120.188 120.500 -0.483 0.000 2.725 123 R HA 0.754 5.095 4.340 0.003 0.000 0.277 123 R C -0.543 175.861 176.300 0.175 0.000 0.987 123 R CA -0.145 55.895 56.100 -0.099 0.000 0.901 123 R CB 1.542 31.802 30.300 -0.068 0.000 1.207 123 R HN 0.269 nan 8.270 nan 0.000 0.463 124 G N 0.635 109.562 108.800 0.213 0.000 2.690 124 G HA2 0.458 4.420 3.960 0.003 0.000 0.293 124 G HA3 0.458 4.420 3.960 0.003 0.000 0.293 124 G C -1.522 173.408 174.900 0.051 0.000 1.399 124 G CA -0.716 44.468 45.100 0.140 0.000 0.890 124 G HN 0.672 nan 8.290 nan 0.000 0.485 125 S N 0.193 115.896 115.700 0.005 0.000 2.537 125 S HA 0.704 5.176 4.470 0.003 0.000 0.301 125 S C -0.146 174.427 174.600 -0.044 0.000 1.092 125 S CA -0.844 57.347 58.200 -0.014 0.000 1.048 125 S CB 1.620 64.814 63.200 -0.011 0.000 1.053 125 S HN 0.580 nan 8.310 nan 0.000 0.501 126 L N 3.034 124.229 121.223 -0.047 0.000 2.367 126 L HA 0.210 4.552 4.340 0.003 0.000 0.275 126 L C 1.164 178.004 176.870 -0.050 0.000 1.129 126 L CA -0.480 54.322 54.840 -0.062 0.000 0.839 126 L CB 0.389 42.412 42.059 -0.059 0.000 1.133 126 L HN 0.772 nan 8.230 nan 0.000 0.453 127 L N 1.628 122.819 121.223 -0.053 0.000 2.240 127 L HA -0.009 4.333 4.340 0.003 0.000 0.211 127 L C 0.482 177.332 176.870 -0.033 0.000 1.106 127 L CA 0.872 55.689 54.840 -0.039 0.000 0.793 127 L CB -0.020 42.019 42.059 -0.034 0.000 0.927 127 L HN 0.602 nan 8.230 nan 0.000 0.446 128 S N 0.801 116.476 115.700 -0.042 0.000 2.542 128 S HA 0.345 4.816 4.470 0.003 0.000 0.245 128 S C -2.284 172.280 174.600 -0.060 0.000 1.325 128 S CA -1.087 57.085 58.200 -0.046 0.000 1.176 128 S CB 1.128 64.298 63.200 -0.050 0.000 1.045 128 S HN -0.002 nan 8.310 nan 0.000 0.481 129 P HA 0.074 nan 4.420 nan 0.000 0.267 129 P C -0.418 176.848 177.300 -0.056 0.000 1.195 129 P CA -0.035 63.041 63.100 -0.040 0.000 0.773 129 P CB 0.628 32.316 31.700 -0.020 0.000 0.837 130 R N 1.272 121.745 120.500 -0.045 0.000 2.771 130 R HA 0.449 4.790 4.340 0.003 0.000 0.274 130 R C -2.624 173.692 176.300 0.027 0.000 0.987 130 R CA -2.220 53.845 56.100 -0.059 0.000 0.908 130 R CB 1.668 31.875 30.300 -0.156 0.000 1.213 130 R HN 0.294 nan 8.270 nan 0.000 0.468 131 P HA -0.010 nan 4.420 nan 0.000 0.264 131 P C 0.910 178.307 177.300 0.161 0.000 1.193 131 P CA -0.139 63.022 63.100 0.101 0.000 0.763 131 P CB 0.374 32.139 31.700 0.108 0.000 0.810 132 I N 4.117 124.768 120.570 0.136 0.000 2.300 132 I HA -0.318 3.854 4.170 0.003 0.000 0.252 132 I C 1.992 178.214 176.117 0.176 0.000 1.119 132 I CA 2.183 63.577 61.300 0.157 0.000 1.384 132 I CB -0.999 37.072 38.000 0.117 0.000 1.062 132 I HN 0.397 nan 8.210 nan 0.000 0.426 133 S N -0.689 115.104 115.700 0.156 0.000 2.399 133 S HA -0.298 4.174 4.470 0.003 0.000 0.231 133 S C 2.237 176.949 174.600 0.187 0.000 1.022 133 S CA 1.302 59.588 58.200 0.144 0.000 0.983 133 S CB -1.362 61.906 63.200 0.113 0.000 0.803 133 S HN 0.610 nan 8.310 nan 0.000 0.480 134 Y N 2.191 122.567 120.300 0.127 0.000 2.181 134 Y HA 0.074 4.626 4.550 0.004 0.000 0.288 134 Y C 1.891 177.930 175.900 0.231 0.000 1.146 134 Y CA 1.434 59.637 58.100 0.171 0.000 1.164 134 Y CB -0.320 38.209 38.460 0.116 0.000 0.982 134 Y HN 0.246 nan 8.280 nan 0.000 0.515 135 L N 0.527 121.970 121.223 0.366 0.000 2.554 135 L HA -0.016 4.326 4.340 0.003 0.000 0.226 135 L C 1.003 178.002 176.870 0.217 0.000 1.137 135 L CA 0.171 55.218 54.840 0.345 0.000 0.863 135 L CB -0.380 41.953 42.059 0.457 0.000 0.985 135 L HN -0.011 nan 8.230 nan 0.000 0.451 136 K N 0.548 121.033 120.400 0.143 0.000 2.524 136 K HA 0.066 4.388 4.320 0.003 0.000 0.279 136 K C 1.225 177.848 176.600 0.038 0.000 0.993 136 K CA 0.968 57.311 56.287 0.093 0.000 1.030 136 K CB 0.313 32.865 32.500 0.087 0.000 0.891 136 K HN 0.205 nan 8.250 nan 0.000 0.488 137 G N 2.070 110.897 108.800 0.046 0.000 2.184 137 G HA2 -0.293 3.669 3.960 0.003 0.000 0.264 137 G HA3 -0.293 3.669 3.960 0.003 0.000 0.264 137 G C 0.787 175.703 174.900 0.026 0.000 0.975 137 G CA 0.692 45.808 45.100 0.028 0.000 0.642 137 G HN 0.604 nan 8.290 nan 0.000 0.536 138 S N 0.095 115.833 115.700 0.064 0.000 2.524 138 S HA 0.328 4.800 4.470 0.003 0.000 0.216 138 S C 1.364 176.048 174.600 0.141 0.000 0.987 138 S CA 0.614 58.905 58.200 0.152 0.000 0.909 138 S CB 0.186 63.563 63.200 0.295 0.000 0.781 138 S HN 0.578 nan 8.310 nan 0.000 0.521 139 S N 0.995 116.615 115.700 -0.133 0.000 2.563 139 S HA 0.348 4.820 4.470 0.003 0.000 0.294 139 S C 1.356 175.948 174.600 -0.013 0.000 1.279 139 S CA 0.829 58.828 58.200 -0.337 0.000 1.069 139 S CB 0.450 63.471 63.200 -0.298 0.000 0.828 139 S HN 0.715 nan 8.310 nan 0.000 0.497 140 G N 2.549 111.374 108.800 0.042 0.000 2.213 140 G HA2 -0.157 3.804 3.960 0.003 0.000 0.226 140 G HA3 -0.157 3.804 3.960 0.003 0.000 0.226 140 G C 0.388 175.407 174.900 0.198 0.000 0.992 140 G CA -0.227 44.967 45.100 0.157 0.000 0.632 140 G HN 1.117 nan 8.290 nan 0.000 0.511 141 G N 1.260 110.200 108.800 0.233 0.000 2.544 141 G HA2 0.530 4.492 3.960 0.003 0.000 0.242 141 G HA3 0.530 4.492 3.960 0.003 0.000 0.242 141 G C -1.737 173.280 174.900 0.194 0.000 1.247 141 G CA -0.055 45.176 45.100 0.219 0.000 0.840 141 G HN 0.337 nan 8.290 nan 0.000 0.578 142 P HA 0.294 nan 4.420 nan 0.000 0.277 142 P C -0.824 176.494 177.300 0.030 0.000 1.240 142 P CA -0.541 62.605 63.100 0.077 0.000 0.798 142 P CB 1.562 33.303 31.700 0.068 0.000 0.979 143 L N 2.808 124.000 121.223 -0.052 0.000 2.280 143 L HA 0.378 4.720 4.340 0.003 0.000 0.287 143 L C 0.237 177.051 176.870 -0.093 0.000 1.023 143 L CA -0.265 54.491 54.840 -0.139 0.000 0.819 143 L CB 0.779 42.617 42.059 -0.368 0.000 1.212 143 L HN 0.185 nan 8.230 nan 0.000 0.420 144 L N 2.613 123.833 121.223 -0.005 0.000 2.334 144 L HA 0.586 4.928 4.340 0.003 0.000 0.275 144 L C 0.406 177.325 176.870 0.081 0.000 1.036 144 L CA -0.886 53.986 54.840 0.054 0.000 0.807 144 L CB 1.554 43.674 42.059 0.101 0.000 1.231 144 L HN 0.708 nan 8.230 nan 0.000 0.438 145 C N 0.339 119.676 119.300 0.063 0.000 2.411 145 C HA 0.415 4.877 4.460 0.003 0.000 0.358 145 C C -1.222 173.852 174.990 0.140 0.000 1.349 145 C CA -1.288 57.769 59.018 0.064 0.000 2.326 145 C CB 0.745 28.493 27.740 0.013 0.000 2.166 145 C HN 0.661 nan 8.230 nan 0.000 0.609 146 P HA 0.047 nan 4.420 nan 0.000 0.226 146 P C 0.957 178.228 177.300 -0.049 0.000 1.146 146 P CA 2.043 65.204 63.100 0.103 0.000 0.773 146 P CB -0.111 31.652 31.700 0.105 0.000 0.772 147 A N -1.051 121.689 122.820 -0.134 0.000 2.345 147 A HA 0.513 4.835 4.320 0.003 0.000 0.225 147 A C 1.487 178.887 177.584 -0.307 0.000 1.243 147 A CA 0.445 52.313 52.037 -0.282 0.000 0.875 147 A CB -0.991 17.724 19.000 -0.475 0.000 0.929 147 A HN 0.202 nan 8.150 nan 0.000 0.502 148 G N -0.435 108.289 108.800 -0.126 0.000 2.160 148 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 148 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 148 G C -0.108 174.883 174.900 0.150 0.000 1.022 148 G CA 0.463 45.565 45.100 0.003 0.000 0.741 148 G HN 0.808 nan 8.290 nan 0.000 0.508 149 H N -0.296 118.787 119.070 0.021 0.000 2.502 149 H HA 0.639 5.197 4.556 0.003 0.000 0.338 149 H C 0.624 175.952 175.328 0.001 0.000 1.155 149 H CA -0.581 55.474 56.048 0.012 0.000 1.237 149 H CB 1.616 31.384 29.762 0.010 0.000 1.534 149 H HN 0.460 nan 8.280 nan 0.000 0.523 150 A N 2.048 124.939 122.820 0.117 0.000 2.354 150 A HA 0.227 4.549 4.320 0.003 0.000 0.281 150 A C 0.760 178.345 177.584 0.001 0.000 1.174 150 A CA -0.428 51.631 52.037 0.037 0.000 0.828 150 A CB 0.178 19.188 19.000 0.018 0.000 1.099 150 A HN 0.576 nan 8.150 nan 0.000 0.516 151 V N 2.598 122.481 119.914 -0.051 0.000 2.795 151 V HA 0.386 4.508 4.120 0.003 0.000 0.243 151 V C 1.333 177.357 176.094 -0.116 0.000 1.069 151 V CA 1.475 63.721 62.300 -0.090 0.000 1.089 151 V CB -0.229 31.495 31.823 -0.166 0.000 0.756 151 V HN 1.189 nan 8.190 nan 0.000 0.471 152 G N -0.900 107.799 108.800 -0.167 0.000 2.488 152 G HA2 0.532 4.494 3.960 0.003 0.000 0.301 152 G HA3 0.532 4.494 3.960 0.003 0.000 0.301 152 G C -2.030 172.862 174.900 -0.013 0.000 1.339 152 G CA -0.713 44.352 45.100 -0.059 0.000 0.803 152 G HN -0.001 nan 8.290 nan 0.000 0.482 153 L N 0.864 122.161 121.223 0.123 0.000 2.333 153 L HA 0.448 4.790 4.340 0.003 0.000 0.280 153 L C -0.453 176.603 176.870 0.309 0.000 1.004 153 L CA -0.882 54.054 54.840 0.160 0.000 0.820 153 L CB 1.907 44.032 42.059 0.111 0.000 1.247 153 L HN 0.552 nan 8.230 nan 0.000 0.416 154 F N 4.051 124.078 119.950 0.128 0.000 2.590 154 F HA 0.060 4.589 4.527 0.003 0.000 0.389 154 F C 1.060 176.961 175.800 0.168 0.000 1.049 154 F CA 0.408 58.505 58.000 0.163 0.000 1.199 154 F CB 0.304 39.376 39.000 0.119 0.000 1.058 154 F HN 0.534 nan 8.300 nan 0.000 0.556 155 R N 3.626 124.288 120.500 0.271 0.000 2.225 155 R HA 0.562 4.904 4.340 0.003 0.000 0.194 155 R C -0.627 175.664 176.300 -0.016 0.000 0.949 155 R CA 0.760 56.911 56.100 0.085 0.000 1.088 155 R CB 0.406 30.783 30.300 0.128 0.000 1.106 155 R HN 0.698 nan 8.270 nan 0.000 0.566 156 A N -0.054 122.811 122.820 0.076 0.000 2.608 156 A HA 0.700 5.021 4.320 0.003 0.000 0.292 156 A C -1.817 175.965 177.584 0.330 0.000 1.066 156 A CA -0.391 51.689 52.037 0.072 0.000 0.676 156 A CB 1.302 20.301 19.000 -0.002 0.000 1.277 156 A HN 0.226 nan 8.150 nan 0.000 0.413 157 A N 0.167 123.136 122.820 0.248 0.000 2.337 157 A HA 0.712 5.034 4.320 0.003 0.000 0.329 157 A C -0.765 176.901 177.584 0.137 0.000 1.146 157 A CA -0.494 51.708 52.037 0.275 0.000 0.800 157 A CB 1.181 20.370 19.000 0.314 0.000 1.220 157 A HN 1.543 nan 8.150 nan 0.000 0.472 158 V N 1.958 121.940 119.914 0.113 0.000 2.333 158 V HA 0.405 4.527 4.120 0.003 0.000 0.274 158 V C 0.283 176.416 176.094 0.064 0.000 1.028 158 V CA -0.599 61.741 62.300 0.066 0.000 0.851 158 V CB 0.062 31.913 31.823 0.047 0.000 1.000 158 V HN 1.107 nan 8.190 nan 0.000 0.456 159 C N 3.352 122.686 119.300 0.057 0.000 2.529 159 C HA 0.975 5.436 4.460 0.003 0.000 0.329 159 C C 0.212 175.224 174.990 0.036 0.000 1.194 159 C CA -0.239 58.811 59.018 0.054 0.000 1.779 159 C CB 1.418 29.197 27.740 0.066 0.000 2.322 159 C HN 0.862 nan 8.230 nan 0.000 0.500 160 T N 1.788 116.361 114.554 0.032 0.000 3.066 160 T HA 0.603 4.955 4.350 0.003 0.000 0.318 160 T C -0.266 174.448 174.700 0.023 0.000 0.979 160 T CA -0.571 61.543 62.100 0.023 0.000 1.025 160 T CB 0.640 69.518 68.868 0.017 0.000 1.002 160 T HN 1.009 nan 8.240 nan 0.000 0.453 161 R N 1.469 121.982 120.500 0.023 0.000 3.532 161 R HA -0.157 4.185 4.340 0.003 0.000 0.284 161 R C 1.304 177.621 176.300 0.028 0.000 1.140 161 R CA 0.884 56.997 56.100 0.022 0.000 0.768 161 R CB -1.924 28.387 30.300 0.018 0.000 1.252 161 R HN 1.587 nan 8.270 nan 0.000 0.454 162 G N -1.620 107.201 108.800 0.035 0.000 2.184 162 G HA2 -0.327 3.635 3.960 0.003 0.000 0.264 162 G HA3 -0.327 3.635 3.960 0.003 0.000 0.264 162 G C 0.130 175.061 174.900 0.052 0.000 0.975 162 G CA 0.167 45.295 45.100 0.045 0.000 0.642 162 G HN 0.305 nan 8.290 nan 0.000 0.536 163 V N 1.369 121.308 119.914 0.042 0.000 2.398 163 V HA 0.614 4.736 4.120 0.003 0.000 0.286 163 V C 0.500 176.619 176.094 0.042 0.000 1.026 163 V CA -0.162 62.162 62.300 0.040 0.000 0.868 163 V CB 1.787 33.625 31.823 0.025 0.000 0.982 163 V HN 0.245 nan 8.190 nan 0.000 0.443 164 T N 5.749 120.333 114.554 0.051 0.000 2.767 164 T HA 0.298 4.650 4.350 0.003 0.000 0.288 164 T C 0.939 175.656 174.700 0.027 0.000 0.963 164 T CA -0.583 61.550 62.100 0.056 0.000 1.019 164 T CB 0.954 69.876 68.868 0.090 0.000 0.923 164 T HN 0.872 nan 8.240 nan 0.000 0.468 165 K N 1.276 121.691 120.400 0.024 0.000 2.436 165 K HA 0.557 4.878 4.320 0.003 0.000 0.198 165 K C 0.567 177.169 176.600 0.004 0.000 1.174 165 K CA -0.304 55.987 56.287 0.007 0.000 0.951 165 K CB 0.798 33.301 32.500 0.006 0.000 1.040 165 K HN 0.462 nan 8.250 nan 0.000 0.536 166 A N 1.559 124.392 122.820 0.022 0.000 2.479 166 A HA 0.643 4.965 4.320 0.003 0.000 0.296 166 A C -0.951 176.668 177.584 0.058 0.000 1.121 166 A CA -0.581 51.472 52.037 0.028 0.000 0.743 166 A CB 1.994 21.013 19.000 0.031 0.000 1.323 166 A HN 0.201 nan 8.150 nan 0.000 0.415 167 V N -1.027 118.933 119.914 0.076 0.000 2.709 167 V HA 0.682 4.804 4.120 0.003 0.000 0.308 167 V C -1.421 174.812 176.094 0.231 0.000 1.062 167 V CA -0.919 61.477 62.300 0.160 0.000 0.901 167 V CB 1.924 33.715 31.823 -0.053 0.000 1.003 167 V HN 0.718 nan 8.190 nan 0.000 0.425 168 D N 3.991 124.545 120.400 0.257 0.000 2.175 168 D HA 0.684 5.326 4.640 0.003 0.000 0.248 168 D C -0.584 175.883 176.300 0.278 0.000 1.047 168 D CA 0.309 54.387 54.000 0.129 0.000 0.883 168 D CB 1.955 42.778 40.800 0.037 0.000 1.180 168 D HN 0.700 nan 8.370 nan 0.000 0.438 169 F N -0.938 119.077 119.950 0.108 0.000 2.613 169 F HA 0.585 5.114 4.527 0.002 0.000 0.314 169 F C -0.705 175.121 175.800 0.043 0.000 1.075 169 F CA -1.362 56.705 58.000 0.111 0.000 0.945 169 F CB 0.691 39.754 39.000 0.105 0.000 1.310 169 F HN 0.069 nan 8.300 nan 0.000 0.467 170 I N 3.656 124.380 120.570 0.256 0.000 2.337 170 I HA 0.295 4.467 4.170 0.003 0.000 0.291 170 I C -2.256 174.003 176.117 0.238 0.000 1.046 170 I CA -1.856 59.511 61.300 0.112 0.000 1.324 170 I CB 0.837 38.864 38.000 0.045 0.000 1.409 170 I HN 0.346 nan 8.210 nan 0.000 0.494 171 P HA 0.045 nan 4.420 nan 0.000 0.275 171 P C 1.072 178.382 177.300 0.017 0.000 1.228 171 P CA -0.391 62.841 63.100 0.220 0.000 0.786 171 P CB 0.773 32.564 31.700 0.152 0.000 0.927 172 V N 1.187 121.091 119.914 -0.016 0.000 2.324 172 V HA -0.301 3.821 4.120 0.003 0.000 0.250 172 V C 1.815 177.826 176.094 -0.137 0.000 1.060 172 V CA 1.975 64.205 62.300 -0.117 0.000 1.042 172 V CB -1.850 29.924 31.823 -0.081 0.000 0.650 172 V HN 0.420 nan 8.190 nan 0.000 0.450 173 E N 1.451 121.606 120.200 -0.075 0.000 2.130 173 E HA -0.209 4.143 4.350 0.003 0.000 0.196 173 E C 2.026 178.562 176.600 -0.108 0.000 0.998 173 E CA 1.738 58.093 56.400 -0.076 0.000 0.806 173 E CB -0.580 29.095 29.700 -0.041 0.000 0.738 173 E HN 0.696 nan 8.360 nan 0.000 0.459 174 N N 0.115 118.746 118.700 -0.115 0.000 2.272 174 N HA -0.121 4.620 4.740 0.003 0.000 0.185 174 N C 1.462 176.831 175.510 -0.235 0.000 1.014 174 N CA 0.768 53.734 53.050 -0.140 0.000 0.870 174 N CB -0.098 38.318 38.487 -0.119 0.000 0.975 174 N HN 0.178 nan 8.380 nan 0.000 0.433 175 L N 0.699 121.709 121.223 -0.356 0.000 2.044 175 L HA -0.078 4.264 4.340 0.003 0.000 0.205 175 L C 1.958 178.606 176.870 -0.369 0.000 1.075 175 L CA 1.201 55.658 54.840 -0.638 0.000 0.747 175 L CB -0.529 40.966 42.059 -0.940 0.000 0.903 175 L HN 0.245 nan 8.230 nan 0.000 0.435 176 E N -0.167 119.899 120.200 -0.223 0.000 2.077 176 E HA -0.186 4.166 4.350 0.003 0.000 0.193 176 E C 2.082 178.626 176.600 -0.093 0.000 0.989 176 E CA 1.724 58.055 56.400 -0.114 0.000 0.800 176 E CB -0.254 29.403 29.700 -0.073 0.000 0.746 176 E HN 0.428 nan 8.360 nan 0.000 0.452 177 T N 0.754 115.248 114.554 -0.100 0.000 2.720 177 T HA -0.138 4.213 4.350 0.003 0.000 0.268 177 T C 2.018 176.677 174.700 -0.067 0.000 1.037 177 T CA 1.766 63.824 62.100 -0.070 0.000 1.144 177 T CB -0.350 68.476 68.868 -0.070 0.000 0.864 177 T HN 0.190 nan 8.240 nan 0.000 0.444 178 T N 1.660 116.148 114.554 -0.110 0.000 2.867 178 T HA 0.090 4.442 4.350 0.003 0.000 0.268 178 T C 1.907 176.527 174.700 -0.133 0.000 1.057 178 T CA 0.787 62.838 62.100 -0.081 0.000 1.136 178 T CB -0.277 68.548 68.868 -0.071 0.000 0.874 178 T HN 0.294 nan 8.240 nan 0.000 0.466 179 M N 0.272 119.754 119.600 -0.197 0.000 2.460 179 M HA 0.025 4.507 4.480 0.003 0.000 0.263 179 M C 0.884 177.205 176.300 0.034 0.000 1.071 179 M CA 1.149 56.328 55.300 -0.202 0.000 1.096 179 M CB 0.087 32.617 32.600 -0.117 0.000 1.408 179 M HN 0.115 nan 8.290 nan 0.000 0.463 180 R N 0.000 120.514 120.500 0.023 0.000 2.786 180 R HA 0.000 4.342 4.340 0.003 0.000 0.208 180 R CA 0.000 56.131 56.100 0.052 0.000 0.921 180 R CB 0.000 30.317 30.300 0.028 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535