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 1auy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIDKELAPQ DRTVTVATVL PAVPGPSPLT IKQPFQSEVL FAGTKDAEAS DATA SEQUENCE LTIANIDSVS TLTTFYRHAS LESLWVTIHP TLQAPTFPTT VGVCWVPAQS DATA SEQUENCE PVTPAQITKT YGGQIFCIGG AIQTLSPLIV KCPLEMMQPR VKDSIQYLDS DATA SEQUENCE PKLLISITAQ PTAPPASTCI ITVSGTLSMH SPLITDTST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 1.391 121.583 120.200 -0.014 0.000 2.248 2 E HA 0.789 5.139 4.350 0.000 0.000 0.272 2 E C -0.886 175.703 176.600 -0.019 0.000 1.008 2 E CA -0.880 55.510 56.400 -0.018 0.000 0.856 2 E CB 2.049 31.739 29.700 -0.017 0.000 1.120 2 E HN 0.354 nan 8.360 nan 0.000 0.397 3 I N 1.989 122.544 120.570 -0.025 0.000 2.359 3 I HA 0.048 4.218 4.170 0.000 0.000 0.294 3 I C -0.194 175.906 176.117 -0.028 0.000 0.987 3 I CA -0.610 60.674 61.300 -0.027 0.000 1.225 3 I CB 1.337 39.315 38.000 -0.036 0.000 1.366 3 I HN 0.571 nan 8.210 nan 0.000 0.466 4 D N 6.041 126.428 120.400 -0.022 0.000 2.600 4 D HA 0.199 4.839 4.640 0.000 0.000 0.226 4 D C -0.562 175.718 176.300 -0.032 0.000 1.119 4 D CA 0.210 54.197 54.000 -0.022 0.000 1.051 4 D CB -0.296 40.499 40.800 -0.009 0.000 1.106 4 D HN 0.209 nan 8.370 nan 0.000 0.491 5 K N 0.888 121.260 120.400 -0.047 0.000 2.557 5 K HA 0.343 4.663 4.320 0.000 0.000 0.257 5 K C -1.509 175.045 176.600 -0.077 0.000 0.933 5 K CA -0.674 55.572 56.287 -0.067 0.000 0.820 5 K CB 1.560 34.017 32.500 -0.071 0.000 1.330 5 K HN 0.105 nan 8.250 nan 0.000 0.432 6 E N 3.737 123.879 120.200 -0.096 0.000 2.293 6 E HA 0.528 4.878 4.350 0.000 0.000 0.270 6 E C -1.232 175.300 176.600 -0.114 0.000 0.879 6 E CA -0.754 55.587 56.400 -0.098 0.000 0.756 6 E CB 1.147 30.786 29.700 -0.102 0.000 1.208 6 E HN 0.459 nan 8.360 nan 0.000 0.428 7 L N 2.546 123.715 121.223 -0.091 0.000 2.329 7 L HA 0.741 5.081 4.340 0.000 0.000 0.279 7 L C -0.423 176.417 176.870 -0.049 0.000 1.014 7 L CA -0.799 53.994 54.840 -0.079 0.000 0.814 7 L CB 1.908 43.925 42.059 -0.070 0.000 1.257 7 L HN 0.623 nan 8.230 nan 0.000 0.424 8 A N 3.926 126.731 122.820 -0.024 0.000 3.030 8 A HA 0.543 4.863 4.320 0.000 0.000 0.335 8 A C -2.517 175.149 177.584 0.137 0.000 1.089 8 A CA -1.258 50.827 52.037 0.080 0.000 0.807 8 A CB -0.080 18.985 19.000 0.109 0.000 1.099 8 A HN 0.389 nan 8.150 nan 0.000 0.474 9 P HA 0.014 nan 4.420 nan 0.000 0.268 9 P C -0.392 176.958 177.300 0.084 0.000 1.205 9 P CA 0.240 63.385 63.100 0.075 0.000 0.771 9 P CB 0.728 32.446 31.700 0.029 0.000 0.858 10 Q N 2.096 121.956 119.800 0.100 0.000 2.288 10 Q HA 0.113 4.453 4.340 0.000 0.000 0.254 10 Q C -0.310 175.685 176.000 -0.008 0.000 0.932 10 Q CA -0.486 55.357 55.803 0.067 0.000 0.902 10 Q CB 0.335 29.167 28.738 0.156 0.000 1.203 10 Q HN 0.358 nan 8.270 nan 0.000 0.415 11 D N 3.678 124.000 120.400 -0.129 0.000 2.488 11 D HA 0.026 4.666 4.640 0.000 0.000 0.238 11 D C -0.026 176.238 176.300 -0.059 0.000 1.138 11 D CA 0.639 54.517 54.000 -0.202 0.000 0.873 11 D CB 0.576 40.992 40.800 -0.640 0.000 1.183 11 D HN 0.430 nan 8.370 nan 0.000 0.458 12 R N 0.926 121.503 120.500 0.129 0.000 2.943 12 R HA 0.803 5.143 4.340 0.000 0.000 0.246 12 R C 0.221 176.717 176.300 0.325 0.000 1.201 12 R CA -0.785 55.443 56.100 0.213 0.000 1.056 12 R CB 1.426 31.791 30.300 0.109 0.000 1.243 12 R HN 0.443 nan 8.270 nan 0.000 0.498 13 T N -0.986 113.682 114.554 0.190 0.000 2.677 13 T HA 0.306 4.656 4.350 0.000 0.000 0.305 13 T C -1.685 173.047 174.700 0.053 0.000 1.569 13 T CA -0.534 61.620 62.100 0.090 0.000 0.984 13 T CB 1.543 70.410 68.868 -0.002 0.000 1.629 13 T HN 0.212 nan 8.240 nan 0.000 0.494 14 V N 2.870 122.795 119.914 0.019 0.000 2.347 14 V HA 0.671 4.791 4.120 0.000 0.000 0.280 14 V C -0.252 175.848 176.094 0.010 0.000 1.021 14 V CA -0.377 61.932 62.300 0.015 0.000 0.847 14 V CB 0.907 32.734 31.823 0.007 0.000 0.990 14 V HN 0.999 nan 8.190 nan 0.000 0.444 15 T N 3.781 118.345 114.554 0.017 0.000 2.952 15 T HA 0.649 4.999 4.350 0.000 0.000 0.305 15 T C -0.450 174.257 174.700 0.011 0.000 1.064 15 T CA -0.640 61.469 62.100 0.015 0.000 1.008 15 T CB 1.941 70.824 68.868 0.026 0.000 1.078 15 T HN 0.683 nan 8.240 nan 0.000 0.459 16 V N -0.265 119.654 119.914 0.007 0.000 2.815 16 V HA 1.056 5.176 4.120 0.000 0.000 0.314 16 V C -0.092 176.002 176.094 -0.000 0.000 1.064 16 V CA -1.100 61.200 62.300 0.000 0.000 0.952 16 V CB 1.259 33.083 31.823 0.000 0.000 1.020 16 V HN 1.202 nan 8.190 nan 0.000 0.439 17 A N 2.068 124.879 122.820 -0.015 0.000 2.282 17 A HA 0.882 5.202 4.320 0.000 0.000 0.324 17 A C 0.141 177.716 177.584 -0.014 0.000 1.119 17 A CA -0.655 51.370 52.037 -0.020 0.000 0.880 17 A CB 1.438 20.400 19.000 -0.064 0.000 1.294 17 A HN 0.992 nan 8.150 nan 0.000 0.493 18 T N 0.717 115.277 114.554 0.010 0.000 2.771 18 T HA 0.569 4.919 4.350 0.000 0.000 0.281 18 T C -0.863 173.874 174.700 0.061 0.000 0.982 18 T CA -0.169 61.961 62.100 0.051 0.000 0.978 18 T CB 0.823 69.748 68.868 0.096 0.000 0.930 18 T HN 0.571 nan 8.240 nan 0.000 0.447 19 V N 4.510 124.456 119.914 0.053 0.000 2.638 19 V HA 0.433 4.553 4.120 0.000 0.000 0.306 19 V C -0.112 176.081 176.094 0.164 0.000 1.052 19 V CA -1.129 61.216 62.300 0.075 0.000 0.885 19 V CB 1.873 33.640 31.823 -0.093 0.000 0.999 19 V HN 0.766 nan 8.190 nan 0.000 0.424 20 L N 6.579 127.980 121.223 0.296 0.000 2.455 20 L HA 0.325 4.665 4.340 0.000 0.000 0.272 20 L C -1.741 175.208 176.870 0.132 0.000 1.174 20 L CA -0.979 53.974 54.840 0.188 0.000 0.869 20 L CB 0.801 42.969 42.059 0.182 0.000 1.130 20 L HN 0.479 nan 8.230 nan 0.000 0.474 21 P HA 0.326 nan 4.420 nan 0.000 0.282 21 P C -0.915 176.409 177.300 0.039 0.000 1.259 21 P CA -0.590 62.538 63.100 0.046 0.000 0.826 21 P CB 1.601 33.321 31.700 0.033 0.000 1.064 22 A N 1.989 124.815 122.820 0.010 0.000 2.322 22 A HA 0.432 4.752 4.320 0.000 0.000 0.269 22 A C 0.608 178.199 177.584 0.012 0.000 1.094 22 A CA -0.624 51.413 52.037 0.002 0.000 0.807 22 A CB 0.014 18.985 19.000 -0.048 0.000 1.047 22 A HN 0.492 nan 8.150 nan 0.000 0.487 23 V N 0.529 120.458 119.914 0.025 0.000 2.763 23 V HA 0.338 4.458 4.120 0.000 0.000 0.306 23 V C -1.825 174.275 176.094 0.010 0.000 1.059 23 V CA -1.453 60.860 62.300 0.023 0.000 1.138 23 V CB -0.455 31.387 31.823 0.032 0.000 0.940 23 V HN 0.831 nan 8.190 nan 0.000 0.489 24 P HA 0.505 nan 4.420 nan 0.000 0.266 24 P C 0.195 177.495 177.300 -0.000 0.000 1.195 24 P CA 0.886 63.986 63.100 -0.000 0.000 0.768 24 P CB 0.927 32.628 31.700 0.002 0.000 0.838 25 G N 2.525 111.320 108.800 -0.008 0.000 2.327 25 G HA2 0.302 4.262 3.960 0.000 0.000 0.291 25 G HA3 0.302 4.262 3.960 0.000 0.000 0.291 25 G C -3.104 171.786 174.900 -0.016 0.000 1.290 25 G CA -0.862 44.234 45.100 -0.007 0.000 0.857 25 G HN 0.607 nan 8.290 nan 0.000 0.520 26 P HA 0.413 nan 4.420 nan 0.000 0.268 26 P C -0.120 177.155 177.300 -0.041 0.000 1.204 26 P CA 0.084 63.172 63.100 -0.021 0.000 0.768 26 P CB 1.103 32.796 31.700 -0.011 0.000 0.842 27 S N 3.891 119.559 115.700 -0.054 0.000 2.548 27 S HA 0.309 4.779 4.470 0.000 0.000 0.277 27 S C -1.443 173.096 174.600 -0.102 0.000 1.315 27 S CA -0.626 57.517 58.200 -0.096 0.000 1.050 27 S CB -0.016 63.131 63.200 -0.089 0.000 0.918 27 S HN 0.512 nan 8.310 nan 0.000 0.497 28 P HA 0.405 nan 4.420 nan 0.000 0.278 28 P C -1.059 176.173 177.300 -0.113 0.000 1.258 28 P CA -0.708 62.319 63.100 -0.122 0.000 0.811 28 P CB 0.475 32.072 31.700 -0.172 0.000 1.063 29 L N 0.735 121.946 121.223 -0.019 0.000 2.439 29 L HA 0.501 4.841 4.340 0.000 0.000 0.261 29 L C 1.293 178.186 176.870 0.038 0.000 1.153 29 L CA 0.335 55.176 54.840 0.003 0.000 0.808 29 L CB 0.287 42.365 42.059 0.031 0.000 1.126 29 L HN 0.583 nan 8.230 nan 0.000 0.460 30 T N -0.960 113.611 114.554 0.028 0.000 2.907 30 T HA 0.898 5.248 4.350 0.000 0.000 0.292 30 T C -0.602 174.099 174.700 0.001 0.000 1.043 30 T CA -0.710 61.415 62.100 0.043 0.000 1.003 30 T CB 1.633 70.535 68.868 0.058 0.000 1.084 30 T HN 0.286 nan 8.240 nan 0.000 0.483 31 I N -0.714 119.825 120.570 -0.052 0.000 2.934 31 I HA 0.768 4.938 4.170 0.000 0.000 0.306 31 I C -0.540 175.541 176.117 -0.060 0.000 1.110 31 I CA -1.397 59.873 61.300 -0.050 0.000 1.019 31 I CB 1.721 39.682 38.000 -0.065 0.000 1.227 31 I HN 0.644 nan 8.210 nan 0.000 0.434 32 K N 1.536 121.923 120.400 -0.021 0.000 2.259 32 K HA 0.762 5.082 4.320 0.000 0.000 0.249 32 K C -1.065 175.544 176.600 0.015 0.000 0.942 32 K CA -0.792 55.495 56.287 -0.001 0.000 0.816 32 K CB 1.725 34.235 32.500 0.018 0.000 1.155 32 K HN 0.575 nan 8.250 nan 0.000 0.428 33 Q N 2.584 122.408 119.800 0.041 0.000 2.269 33 Q HA 0.333 4.673 4.340 0.000 0.000 0.263 33 Q C -2.717 173.356 176.000 0.122 0.000 0.983 33 Q CA -2.020 53.825 55.803 0.071 0.000 0.777 33 Q CB 1.763 30.540 28.738 0.064 0.000 1.273 33 Q HN 0.243 nan 8.270 nan 0.000 0.440 34 P HA 0.491 nan 4.420 nan 0.000 0.278 34 P C -1.091 176.301 177.300 0.152 0.000 1.258 34 P CA -0.330 62.817 63.100 0.078 0.000 0.811 34 P CB 0.703 32.421 31.700 0.030 0.000 1.063 35 F N -2.193 117.731 119.950 -0.044 0.000 2.678 35 F HA 0.600 5.127 4.527 0.000 0.000 0.308 35 F C -1.767 173.970 175.800 -0.105 0.000 1.118 35 F CA -1.042 56.925 58.000 -0.056 0.000 0.959 35 F CB 1.705 40.676 39.000 -0.048 0.000 1.305 35 F HN 0.357 nan 8.300 nan 0.000 0.443 36 Q N 2.645 122.473 119.800 0.048 0.000 2.271 36 Q HA 0.670 5.010 4.340 0.000 0.000 0.268 36 Q C -1.846 174.228 176.000 0.122 0.000 1.021 36 Q CA -0.614 55.161 55.803 -0.047 0.000 0.802 36 Q CB 2.274 30.966 28.738 -0.076 0.000 1.282 36 Q HN 1.044 nan 8.270 nan 0.000 0.431 37 S N 2.148 117.933 115.700 0.142 0.000 2.548 37 S HA 0.514 4.984 4.470 0.000 0.000 0.286 37 S C -0.661 173.982 174.600 0.071 0.000 1.098 37 S CA -0.944 57.330 58.200 0.123 0.000 0.930 37 S CB 1.807 65.097 63.200 0.150 0.000 1.070 37 S HN 0.674 nan 8.310 nan 0.000 0.480 38 E N 0.797 121.037 120.200 0.067 0.000 2.373 38 E HA 0.314 4.664 4.350 0.000 0.000 0.267 38 E C -0.003 176.634 176.600 0.061 0.000 1.032 38 E CA -0.420 56.011 56.400 0.052 0.000 0.889 38 E CB 1.152 30.942 29.700 0.150 0.000 0.984 38 E HN 0.465 nan 8.360 nan 0.000 0.425 39 V N 2.907 122.837 119.914 0.027 0.000 3.219 39 V HA 0.185 4.305 4.120 0.000 0.000 0.240 39 V C -0.381 175.741 176.094 0.047 0.000 1.222 39 V CA 0.066 62.386 62.300 0.034 0.000 1.181 39 V CB 0.554 32.383 31.823 0.010 0.000 0.941 39 V HN 0.418 nan 8.190 nan 0.000 0.471 40 L N -1.707 119.531 121.223 0.026 0.000 2.672 40 L HA 0.505 4.845 4.340 0.000 0.000 0.256 40 L C -2.022 174.864 176.870 0.027 0.000 0.946 40 L CA -0.237 54.648 54.840 0.074 0.000 0.889 40 L CB 2.012 44.087 42.059 0.027 0.000 1.441 40 L HN 0.010 nan 8.230 nan 0.000 0.418 41 F N 3.324 123.275 119.950 0.001 0.000 2.532 41 F HA 0.698 5.225 4.527 0.000 0.000 0.313 41 F C 0.834 176.632 175.800 -0.003 0.000 1.301 41 F CA -0.122 57.878 58.000 -0.001 0.000 1.154 41 F CB 0.893 39.887 39.000 -0.010 0.000 1.335 41 F HN 0.604 nan 8.300 nan 0.000 0.542 42 A N 0.067 122.941 122.820 0.091 0.000 2.346 42 A HA 0.631 4.951 4.320 0.000 0.000 0.252 42 A C 1.319 178.933 177.584 0.050 0.000 1.089 42 A CA 0.778 52.851 52.037 0.061 0.000 0.797 42 A CB 0.032 19.052 19.000 0.034 0.000 1.047 42 A HN 1.058 nan 8.150 nan 0.000 0.494 43 G N -1.413 107.405 108.800 0.030 0.000 2.905 43 G HA2 -0.185 3.775 3.960 0.000 0.000 0.196 43 G HA3 -0.185 3.775 3.960 0.000 0.000 0.196 43 G C 0.990 175.873 174.900 -0.029 0.000 1.044 43 G CA 0.957 46.064 45.100 0.012 0.000 0.778 43 G HN 1.611 nan 8.290 nan 0.000 0.474 44 T N -0.255 114.277 114.554 -0.036 0.000 3.088 44 T HA 0.425 4.775 4.350 0.000 0.000 0.259 44 T C 0.651 175.325 174.700 -0.044 0.000 1.122 44 T CA 1.484 63.542 62.100 -0.070 0.000 1.095 44 T CB -0.055 68.773 68.868 -0.066 0.000 0.930 44 T HN 1.044 nan 8.240 nan 0.000 0.508 45 K N -0.066 120.324 120.400 -0.018 0.000 2.587 45 K HA 0.403 4.723 4.320 0.000 0.000 0.276 45 K C -2.304 174.296 176.600 0.001 0.000 0.956 45 K CA -1.042 55.240 56.287 -0.010 0.000 0.857 45 K CB 0.743 33.237 32.500 -0.011 0.000 1.431 45 K HN -0.252 nan 8.250 nan 0.000 0.420 46 D N 0.772 121.174 120.400 0.003 0.000 2.488 46 D HA 0.384 5.024 4.640 0.000 0.000 0.238 46 D C -0.397 175.905 176.300 0.004 0.000 1.138 46 D CA 0.715 54.718 54.000 0.005 0.000 0.873 46 D CB 1.165 41.967 40.800 0.004 0.000 1.183 46 D HN 0.760 nan 8.370 nan 0.000 0.458 47 A N 1.955 124.777 122.820 0.005 0.000 2.602 47 A HA 0.702 5.022 4.320 0.000 0.000 0.290 47 A C -1.290 176.294 177.584 -0.000 0.000 1.114 47 A CA -0.859 51.181 52.037 0.005 0.000 0.683 47 A CB 1.656 20.663 19.000 0.012 0.000 1.281 47 A HN 0.590 nan 8.150 nan 0.000 0.416 48 E N -0.116 120.083 120.200 -0.002 0.000 2.352 48 E HA 0.708 5.058 4.350 0.000 0.000 0.280 48 E C -0.802 175.792 176.600 -0.010 0.000 0.930 48 E CA -0.703 55.691 56.400 -0.010 0.000 0.765 48 E CB 1.942 31.634 29.700 -0.013 0.000 1.219 48 E HN 1.431 nan 8.360 nan 0.000 0.434 49 A N 1.527 124.335 122.820 -0.020 0.000 2.384 49 A HA 0.799 5.119 4.320 0.000 0.000 0.312 49 A C -0.670 176.895 177.584 -0.032 0.000 1.113 49 A CA -0.597 51.428 52.037 -0.020 0.000 0.779 49 A CB 2.194 21.182 19.000 -0.021 0.000 1.307 49 A HN 0.516 nan 8.150 nan 0.000 0.436 50 S N 0.969 116.655 115.700 -0.023 0.000 2.592 50 S HA 0.432 4.902 4.470 0.000 0.000 0.151 50 S C -0.936 173.659 174.600 -0.007 0.000 1.280 50 S CA -0.533 57.654 58.200 -0.023 0.000 1.187 50 S CB -0.819 62.374 63.200 -0.013 0.000 1.471 50 S HN 1.118 nan 8.310 nan 0.000 0.409 51 L N 1.095 122.313 121.223 -0.009 0.000 2.325 51 L HA 0.821 5.161 4.340 0.000 0.000 0.278 51 L C -0.197 176.702 176.870 0.049 0.000 1.023 51 L CA -0.674 54.176 54.840 0.018 0.000 0.811 51 L CB 1.567 43.639 42.059 0.022 0.000 1.249 51 L HN 0.180 nan 8.230 nan 0.000 0.431 52 T N 3.864 118.449 114.554 0.052 0.000 2.727 52 T HA 0.305 4.655 4.350 0.000 0.000 0.298 52 T C 1.688 176.432 174.700 0.073 0.000 0.942 52 T CA -0.451 61.691 62.100 0.071 0.000 0.997 52 T CB 0.758 69.656 68.868 0.051 0.000 0.917 52 T HN 0.458 nan 8.240 nan 0.000 0.487 53 I N 2.451 123.092 120.570 0.119 0.000 2.315 53 I HA -0.209 3.961 4.170 0.000 0.000 0.251 53 I C 2.676 178.806 176.117 0.023 0.000 1.125 53 I CA 1.139 62.501 61.300 0.104 0.000 1.392 53 I CB -1.631 36.474 38.000 0.175 0.000 1.065 53 I HN 0.680 nan 8.210 nan 0.000 0.424 54 A N 1.029 123.867 122.820 0.031 0.000 2.032 54 A HA -0.233 4.087 4.320 0.000 0.000 0.221 54 A C 1.972 179.540 177.584 -0.028 0.000 1.165 54 A CA 2.176 54.215 52.037 0.002 0.000 0.645 54 A CB -1.030 17.987 19.000 0.029 0.000 0.807 54 A HN 0.632 nan 8.150 nan 0.000 0.453 55 N N -1.108 117.580 118.700 -0.019 0.000 2.236 55 N HA 0.280 5.020 4.740 0.000 0.000 0.196 55 N C -0.147 175.335 175.510 -0.047 0.000 1.114 55 N CA -0.360 52.672 53.050 -0.031 0.000 0.859 55 N CB 0.281 38.760 38.487 -0.013 0.000 0.982 55 N HN 0.414 nan 8.380 nan 0.000 0.493 56 I N 1.560 122.094 120.570 -0.060 0.000 2.948 56 I HA -0.184 3.986 4.170 0.000 0.000 0.303 56 I C 1.068 177.123 176.117 -0.104 0.000 1.224 56 I CA 0.442 61.698 61.300 -0.073 0.000 1.442 56 I CB 0.504 38.441 38.000 -0.104 0.000 1.328 56 I HN 0.145 nan 8.210 nan 0.000 0.578 57 D N 2.633 122.991 120.400 -0.069 0.000 2.133 57 D HA -0.178 4.462 4.640 0.000 0.000 0.195 57 D C 1.963 178.204 176.300 -0.099 0.000 0.997 57 D CA 1.909 55.868 54.000 -0.068 0.000 0.840 57 D CB 0.191 40.970 40.800 -0.035 0.000 0.947 57 D HN 0.608 nan 8.370 nan 0.000 0.452 58 S N -0.506 115.119 115.700 -0.126 0.000 2.370 58 S HA -0.147 4.323 4.470 0.000 0.000 0.226 58 S C 2.246 176.690 174.600 -0.261 0.000 1.033 58 S CA 0.708 58.813 58.200 -0.158 0.000 1.011 58 S CB -0.430 62.679 63.200 -0.152 0.000 0.852 58 S HN 0.110 nan 8.310 nan 0.000 0.457 59 V N 1.696 121.373 119.914 -0.395 0.000 2.407 59 V HA -0.167 3.953 4.120 0.000 0.000 0.248 59 V C 2.526 178.509 176.094 -0.184 0.000 1.055 59 V CA 1.851 63.931 62.300 -0.366 0.000 1.049 59 V CB -0.919 30.686 31.823 -0.363 0.000 0.662 59 V HN 0.424 nan 8.190 nan 0.000 0.455 60 S N -0.428 115.185 115.700 -0.145 0.000 2.335 60 S HA -0.197 4.273 4.470 0.000 0.000 0.216 60 S C 2.147 176.689 174.600 -0.097 0.000 1.032 60 S CA 1.960 60.097 58.200 -0.105 0.000 1.000 60 S CB -0.506 62.639 63.200 -0.091 0.000 0.928 60 S HN 0.641 nan 8.310 nan 0.000 0.434 61 T N 3.090 117.591 114.554 -0.087 0.000 2.649 61 T HA -0.140 4.210 4.350 0.000 0.000 0.268 61 T C 1.711 176.391 174.700 -0.034 0.000 1.036 61 T CA 1.397 63.459 62.100 -0.064 0.000 1.157 61 T CB -0.565 68.279 68.868 -0.040 0.000 0.861 61 T HN 0.218 nan 8.240 nan 0.000 0.445 62 L N 0.774 121.982 121.223 -0.025 0.000 2.044 62 L HA -0.049 4.291 4.340 0.000 0.000 0.205 62 L C 2.817 179.753 176.870 0.109 0.000 1.075 62 L CA 1.582 56.447 54.840 0.041 0.000 0.747 62 L CB -0.930 41.139 42.059 0.016 0.000 0.903 62 L HN 0.405 nan 8.230 nan 0.000 0.435 63 T N -5.011 109.575 114.554 0.053 0.000 3.194 63 T HA -0.032 4.318 4.350 0.000 0.000 0.251 63 T C 1.534 176.267 174.700 0.055 0.000 1.132 63 T CA 0.584 62.760 62.100 0.127 0.000 1.028 63 T CB -0.276 68.616 68.868 0.039 0.000 0.976 63 T HN 0.113 nan 8.240 nan 0.000 0.535 64 T N 1.947 116.452 114.554 -0.082 0.000 2.624 64 T HA -0.090 4.260 4.350 0.000 0.000 0.268 64 T C 0.520 174.948 174.700 -0.453 0.000 1.041 64 T CA 1.532 63.425 62.100 -0.344 0.000 1.159 64 T CB -0.468 68.044 68.868 -0.593 0.000 0.863 64 T HN 0.589 nan 8.240 nan 0.000 0.434 65 F N 0.141 119.964 119.950 -0.211 0.000 2.660 65 F HA 0.365 4.892 4.527 0.000 0.000 0.297 65 F C -0.436 174.981 175.800 -0.638 0.000 1.132 65 F CA -0.876 56.886 58.000 -0.396 0.000 1.372 65 F CB -0.215 38.524 39.000 -0.435 0.000 1.003 65 F HN 0.106 nan 8.300 nan 0.000 0.524 66 Y N -0.492 119.858 120.300 0.084 0.000 2.462 66 Y HA 0.437 4.987 4.550 0.000 0.000 0.346 66 Y C 1.192 177.065 175.900 -0.046 0.000 0.976 66 Y CA -1.710 56.416 58.100 0.044 0.000 1.044 66 Y CB 1.297 39.778 38.460 0.035 0.000 1.230 66 Y HN -0.118 nan 8.280 nan 0.000 0.455 67 R N 0.452 120.982 120.500 0.049 0.000 2.200 67 R HA 0.105 4.445 4.340 0.000 0.000 0.208 67 R C -0.491 175.555 176.300 -0.424 0.000 1.033 67 R CA 0.595 56.572 56.100 -0.204 0.000 1.000 67 R CB 0.120 30.249 30.300 -0.285 0.000 0.906 67 R HN 0.565 nan 8.270 nan 0.000 0.462 68 H N -0.216 118.797 119.070 -0.095 0.000 2.600 68 H HA 0.646 5.202 4.556 0.000 0.000 0.357 68 H C -0.892 174.295 175.328 -0.235 0.000 1.106 68 H CA -0.753 55.150 56.048 -0.243 0.000 1.193 68 H CB 2.290 31.686 29.762 -0.610 0.000 1.594 68 H HN 0.104 nan 8.280 nan 0.000 0.526 69 A N 2.130 124.946 122.820 -0.006 0.000 2.512 69 A HA 0.533 4.853 4.320 0.000 0.000 0.294 69 A C -0.991 176.598 177.584 0.009 0.000 1.054 69 A CA -0.529 51.495 52.037 -0.022 0.000 0.756 69 A CB 1.637 20.628 19.000 -0.015 0.000 1.293 69 A HN 0.529 nan 8.150 nan 0.000 0.395 70 S N 0.650 116.354 115.700 0.006 0.000 2.599 70 S HA 0.712 5.182 4.470 0.000 0.000 0.294 70 S C -0.642 173.972 174.600 0.023 0.000 1.094 70 S CA -0.552 57.654 58.200 0.011 0.000 0.931 70 S CB 1.300 64.503 63.200 0.005 0.000 1.093 70 S HN 0.627 nan 8.310 nan 0.000 0.488 71 L N 2.511 123.748 121.223 0.024 0.000 2.315 71 L HA 0.328 4.668 4.340 0.000 0.000 0.283 71 L C 1.193 178.083 176.870 0.034 0.000 1.089 71 L CA -0.120 54.750 54.840 0.050 0.000 0.833 71 L CB 0.725 42.809 42.059 0.042 0.000 1.170 71 L HN 0.716 nan 8.230 nan 0.000 0.442 72 E N 1.454 121.685 120.200 0.052 0.000 2.122 72 E HA -0.025 4.325 4.350 0.000 0.000 0.190 72 E C 0.036 176.661 176.600 0.042 0.000 0.977 72 E CA 0.566 56.989 56.400 0.038 0.000 0.820 72 E CB 0.475 30.202 29.700 0.045 0.000 0.770 72 E HN 0.691 nan 8.360 nan 0.000 0.462 73 S N -1.029 114.715 115.700 0.074 0.000 2.565 73 S HA 0.592 5.062 4.470 0.000 0.000 0.269 73 S C -1.405 173.273 174.600 0.129 0.000 1.153 73 S CA -1.083 57.190 58.200 0.121 0.000 0.835 73 S CB 1.769 65.091 63.200 0.204 0.000 1.122 73 S HN 0.101 nan 8.310 nan 0.000 0.462 74 L N 1.665 123.005 121.223 0.195 0.000 2.735 74 L HA 0.616 4.956 4.340 0.000 0.000 0.258 74 L C -2.473 174.468 176.870 0.118 0.000 0.920 74 L CA -0.225 54.609 54.840 -0.011 0.000 0.958 74 L CB 1.528 43.520 42.059 -0.113 0.000 1.499 74 L HN 1.216 nan 8.230 nan 0.000 0.441 75 W N 4.161 125.405 121.300 -0.093 0.000 2.988 75 W HA 0.783 5.443 4.660 0.000 0.000 0.355 75 W C -1.636 175.075 176.519 0.321 0.000 1.233 75 W CA -0.973 56.416 57.345 0.073 0.000 1.176 75 W CB 0.741 30.204 29.460 0.006 0.000 1.477 75 W HN 0.336 nan 8.180 nan 0.000 0.582 76 V N 0.371 120.662 119.914 0.629 0.000 2.667 76 V HA 0.860 4.980 4.120 0.000 0.000 0.308 76 V C -0.659 175.578 176.094 0.238 0.000 1.048 76 V CA -0.859 61.632 62.300 0.318 0.000 0.928 76 V CB 1.244 33.178 31.823 0.185 0.000 1.004 76 V HN 0.629 nan 8.190 nan 0.000 0.444 77 T N 4.323 118.922 114.554 0.074 0.000 2.881 77 T HA 0.614 4.964 4.350 0.000 0.000 0.291 77 T C -0.430 174.128 174.700 -0.236 0.000 0.990 77 T CA -0.117 61.924 62.100 -0.099 0.000 0.976 77 T CB 1.170 69.906 68.868 -0.220 0.000 0.970 77 T HN 0.551 nan 8.240 nan 0.000 0.438 78 I N 3.741 124.163 120.570 -0.247 0.000 2.304 78 I HA 0.275 4.445 4.170 0.000 0.000 0.291 78 I C -0.303 175.670 176.117 -0.240 0.000 1.018 78 I CA -0.654 60.547 61.300 -0.164 0.000 1.260 78 I CB 0.525 38.444 38.000 -0.135 0.000 1.390 78 I HN 0.651 nan 8.210 nan 0.000 0.475 79 H N 6.548 125.577 119.070 -0.068 0.000 2.661 79 H HA 0.338 4.894 4.556 0.000 0.000 0.290 79 H C -2.438 172.861 175.328 -0.048 0.000 1.082 79 H CA -2.073 53.940 56.048 -0.057 0.000 1.234 79 H CB 0.329 30.049 29.762 -0.069 0.000 1.387 79 H HN 0.315 nan 8.280 nan 0.000 0.476 80 P HA 0.006 nan 4.420 nan 0.000 0.269 80 P C 0.204 177.540 177.300 0.060 0.000 1.209 80 P CA -0.125 63.004 63.100 0.049 0.000 0.776 80 P CB 0.953 32.671 31.700 0.029 0.000 0.876 81 T N -1.030 113.560 114.554 0.059 0.000 2.870 81 T HA 0.338 4.688 4.350 0.000 0.000 0.277 81 T C 1.353 176.093 174.700 0.067 0.000 1.000 81 T CA -0.907 61.229 62.100 0.060 0.000 0.982 81 T CB 0.295 69.200 68.868 0.063 0.000 1.249 81 T HN 0.358 nan 8.240 nan 0.000 0.589 82 L N -1.463 119.800 121.223 0.066 0.000 2.261 82 L HA -0.002 4.338 4.340 0.000 0.000 0.216 82 L C 2.265 179.196 176.870 0.103 0.000 1.114 82 L CA 1.362 56.244 54.840 0.070 0.000 0.777 82 L CB -0.762 41.334 42.059 0.061 0.000 0.910 82 L HN 0.501 nan 8.230 nan 0.000 0.440 83 Q N 0.698 120.574 119.800 0.127 0.000 2.331 83 Q HA 0.126 4.466 4.340 0.000 0.000 0.203 83 Q C 2.329 178.490 176.000 0.269 0.000 0.944 83 Q CA 1.453 57.389 55.803 0.223 0.000 0.892 83 Q CB -0.133 28.696 28.738 0.151 0.000 0.983 83 Q HN 0.655 nan 8.270 nan 0.000 0.482 84 A N 1.045 123.960 122.820 0.159 0.000 1.908 84 A HA -0.126 4.194 4.320 0.000 0.000 0.218 84 A C -0.517 177.126 177.584 0.097 0.000 1.181 84 A CA 1.397 53.514 52.037 0.132 0.000 0.627 84 A CB -1.565 17.485 19.000 0.083 0.000 0.818 84 A HN 0.319 nan 8.150 nan 0.000 0.445 85 P HA -0.169 nan 4.420 nan 0.000 0.216 85 P C 1.800 179.080 177.300 -0.033 0.000 1.153 85 P CA 2.209 65.319 63.100 0.016 0.000 0.858 85 P CB -0.138 31.569 31.700 0.011 0.000 0.789 86 T N -3.349 111.162 114.554 -0.071 0.000 3.054 86 T HA 0.038 4.388 4.350 0.000 0.000 0.259 86 T C 0.211 174.580 174.700 -0.553 0.000 1.092 86 T CA 0.297 62.202 62.100 -0.325 0.000 1.121 86 T CB -0.541 68.053 68.868 -0.457 0.000 0.912 86 T HN -0.160 nan 8.240 nan 0.000 0.489 87 F N 2.241 122.200 119.950 0.016 0.000 2.449 87 F HA 0.475 5.002 4.527 0.000 0.000 0.329 87 F C -2.660 173.152 175.800 0.019 0.000 1.245 87 F CA -2.857 55.153 58.000 0.017 0.000 1.193 87 F CB 1.078 40.090 39.000 0.019 0.000 1.425 87 F HN -0.041 nan 8.300 nan 0.000 0.544 88 P HA -0.038 nan 4.420 nan 0.000 0.260 88 P C 0.084 177.448 177.300 0.106 0.000 1.172 88 P CA 0.570 63.722 63.100 0.087 0.000 0.760 88 P CB 0.690 32.418 31.700 0.048 0.000 0.773 89 T N 1.531 116.141 114.554 0.093 0.000 2.921 89 T HA 0.363 4.713 4.350 0.000 0.000 0.297 89 T C -0.466 174.276 174.700 0.071 0.000 1.013 89 T CA -0.553 61.597 62.100 0.083 0.000 0.990 89 T CB 0.438 69.356 68.868 0.083 0.000 1.023 89 T HN 0.072 nan 8.240 nan 0.000 0.447 90 T N 3.953 118.542 114.554 0.057 0.000 2.851 90 T HA 0.492 4.842 4.350 0.000 0.000 0.298 90 T C -0.269 174.465 174.700 0.055 0.000 0.977 90 T CA -0.266 61.865 62.100 0.052 0.000 1.126 90 T CB 0.523 69.406 68.868 0.025 0.000 0.916 90 T HN 0.571 nan 8.240 nan 0.000 0.529 91 V N 2.875 122.841 119.914 0.087 0.000 2.531 91 V HA 0.704 4.824 4.120 0.000 0.000 0.301 91 V C 0.532 176.665 176.094 0.066 0.000 1.034 91 V CA -0.918 61.441 62.300 0.098 0.000 0.865 91 V CB 1.985 33.903 31.823 0.158 0.000 0.995 91 V HN 1.007 nan 8.190 nan 0.000 0.424 92 G N 3.295 112.092 108.800 -0.006 0.000 2.416 92 G HA2 0.668 4.628 3.960 0.000 0.000 0.324 92 G HA3 0.668 4.628 3.960 0.000 0.000 0.324 92 G C -1.167 173.688 174.900 -0.076 0.000 1.194 92 G CA -0.463 44.580 45.100 -0.095 0.000 0.922 92 G HN 0.572 nan 8.290 nan 0.000 0.467 93 V N 0.692 120.537 119.914 -0.115 0.000 2.789 93 V HA 0.725 4.845 4.120 0.000 0.000 0.311 93 V C -0.583 175.418 176.094 -0.156 0.000 1.073 93 V CA -0.838 61.399 62.300 -0.105 0.000 0.921 93 V CB 1.773 33.635 31.823 0.065 0.000 1.009 93 V HN 0.979 nan 8.190 nan 0.000 0.426 94 C N 4.604 123.760 119.300 -0.240 0.000 2.947 94 C HA 0.552 5.012 4.460 0.000 0.000 0.401 94 C C -1.530 173.343 174.990 -0.195 0.000 1.019 94 C CA -0.852 58.071 59.018 -0.159 0.000 1.230 94 C CB 0.222 27.912 27.740 -0.082 0.000 1.644 94 C HN 0.952 nan 8.230 nan 0.000 0.523 95 W N 4.606 125.929 121.300 0.038 0.000 2.315 95 W HA 0.661 5.321 4.660 0.000 0.000 0.316 95 W C 0.111 176.656 176.519 0.043 0.000 1.211 95 W CA -0.230 57.142 57.345 0.046 0.000 1.201 95 W CB 1.340 30.833 29.460 0.055 0.000 1.184 95 W HN 0.568 nan 8.180 nan 0.000 0.544 96 V N 4.984 125.078 119.914 0.299 0.000 3.048 96 V HA 0.376 4.496 4.120 0.000 0.000 0.303 96 V C -2.091 174.105 176.094 0.170 0.000 1.214 96 V CA -2.274 60.137 62.300 0.186 0.000 0.984 96 V CB 2.851 34.741 31.823 0.113 0.000 1.054 96 V HN 0.293 nan 8.190 nan 0.000 0.430 97 P HA 0.149 nan 4.420 nan 0.000 0.271 97 P C 0.492 177.848 177.300 0.093 0.000 1.218 97 P CA 0.236 63.399 63.100 0.104 0.000 0.780 97 P CB 1.258 33.006 31.700 0.080 0.000 0.901 98 A N 3.484 126.357 122.820 0.089 0.000 1.997 98 A HA -0.256 4.064 4.320 0.000 0.000 0.221 98 A C 2.072 179.693 177.584 0.062 0.000 1.172 98 A CA 2.158 54.240 52.037 0.075 0.000 0.645 98 A CB -1.322 17.722 19.000 0.074 0.000 0.813 98 A HN 0.743 nan 8.150 nan 0.000 0.454 99 Q N -0.558 119.279 119.800 0.061 0.000 2.435 99 Q HA 0.122 4.462 4.340 0.000 0.000 0.207 99 Q C 0.888 176.916 176.000 0.046 0.000 0.956 99 Q CA 0.733 56.567 55.803 0.051 0.000 0.917 99 Q CB -0.359 28.410 28.738 0.051 0.000 0.997 99 Q HN 0.411 nan 8.270 nan 0.000 0.497 100 S N 2.660 118.392 115.700 0.052 0.000 2.528 100 S HA 0.147 4.617 4.470 0.000 0.000 0.277 100 S C -1.595 173.029 174.600 0.039 0.000 1.297 100 S CA -1.481 56.747 58.200 0.047 0.000 1.052 100 S CB 0.903 64.138 63.200 0.057 0.000 0.917 100 S HN 0.186 nan 8.310 nan 0.000 0.492 101 P HA 0.064 nan 4.420 nan 0.000 0.253 101 P C 0.477 177.789 177.300 0.020 0.000 1.260 101 P CA 0.011 63.125 63.100 0.024 0.000 0.800 101 P CB -0.465 31.247 31.700 0.020 0.000 1.162 102 V N -1.485 118.443 119.914 0.023 0.000 3.139 102 V HA 0.358 4.478 4.120 0.000 0.000 0.307 102 V C 0.514 176.613 176.094 0.009 0.000 1.095 102 V CA 0.004 62.314 62.300 0.017 0.000 1.160 102 V CB -0.048 31.788 31.823 0.020 0.000 1.003 102 V HN 0.177 nan 8.190 nan 0.000 0.489 103 T N 1.118 115.673 114.554 0.001 0.000 2.916 103 T HA 0.586 4.936 4.350 0.000 0.000 0.292 103 T C -2.036 172.655 174.700 -0.015 0.000 1.055 103 T CA -1.832 60.265 62.100 -0.005 0.000 1.009 103 T CB 1.970 70.836 68.868 -0.004 0.000 1.118 103 T HN 0.540 nan 8.240 nan 0.000 0.497 104 P HA -0.058 nan 4.420 nan 0.000 0.217 104 P C 1.249 178.532 177.300 -0.029 0.000 1.148 104 P CA 1.518 64.599 63.100 -0.033 0.000 0.834 104 P CB -0.094 31.587 31.700 -0.031 0.000 0.783 105 A N -0.859 121.950 122.820 -0.019 0.000 2.225 105 A HA -0.178 4.142 4.320 0.000 0.000 0.215 105 A C 1.665 179.238 177.584 -0.017 0.000 1.164 105 A CA 1.256 53.283 52.037 -0.017 0.000 0.710 105 A CB -0.858 18.136 19.000 -0.011 0.000 0.780 105 A HN 0.315 nan 8.150 nan 0.000 0.473 106 Q N -0.681 119.109 119.800 -0.017 0.000 2.159 106 Q HA 0.225 4.565 4.340 0.000 0.000 0.217 106 Q C 0.887 176.875 176.000 -0.020 0.000 0.818 106 Q CA -0.550 55.245 55.803 -0.014 0.000 1.008 106 Q CB 0.353 29.089 28.738 -0.003 0.000 1.148 106 Q HN 0.471 nan 8.270 nan 0.000 0.491 107 I N 1.197 121.745 120.570 -0.037 0.000 2.068 107 I HA -0.272 3.898 4.170 0.000 0.000 0.238 107 I C 2.158 178.243 176.117 -0.054 0.000 1.046 107 I CA 2.127 63.395 61.300 -0.054 0.000 1.306 107 I CB -1.791 36.158 38.000 -0.084 0.000 1.023 107 I HN 0.259 nan 8.210 nan 0.000 0.399 108 T N -1.157 113.362 114.554 -0.058 0.000 3.228 108 T HA -0.068 4.282 4.350 0.000 0.000 0.261 108 T C 1.460 176.145 174.700 -0.025 0.000 1.171 108 T CA 0.676 62.744 62.100 -0.054 0.000 1.056 108 T CB -0.280 68.554 68.868 -0.057 0.000 0.938 108 T HN 0.383 nan 8.240 nan 0.000 0.539 109 K N 0.087 120.480 120.400 -0.011 0.000 2.412 109 K HA 0.151 4.471 4.320 0.000 0.000 0.202 109 K C 0.051 176.669 176.600 0.031 0.000 1.102 109 K CA 0.065 56.358 56.287 0.009 0.000 1.027 109 K CB 0.915 33.419 32.500 0.007 0.000 0.931 109 K HN 0.187 nan 8.250 nan 0.000 0.557 110 T N 0.871 115.441 114.554 0.027 0.000 2.845 110 T HA 0.046 4.396 4.350 0.000 0.000 0.288 110 T C 0.314 175.068 174.700 0.090 0.000 0.980 110 T CA -0.361 61.775 62.100 0.060 0.000 1.071 110 T CB 0.923 69.815 68.868 0.039 0.000 0.941 110 T HN 0.068 nan 8.240 nan 0.000 0.487 111 Y N 4.058 124.363 120.300 0.009 0.000 1.967 111 Y HA -0.273 4.277 4.550 0.000 0.000 0.260 111 Y C 2.363 178.273 175.900 0.017 0.000 1.181 111 Y CA 2.483 60.590 58.100 0.013 0.000 1.097 111 Y CB -0.973 37.500 38.460 0.020 0.000 0.934 111 Y HN 0.759 nan 8.280 nan 0.000 0.492 112 G N -0.619 108.095 108.800 -0.143 0.000 2.440 112 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 112 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 112 G C 1.056 175.864 174.900 -0.154 0.000 1.154 112 G CA 0.537 45.505 45.100 -0.221 0.000 0.767 112 G HN 0.822 nan 8.290 nan 0.000 0.552 113 G N 0.009 108.755 108.800 -0.091 0.000 2.635 113 G HA2 0.174 4.134 3.960 0.000 0.000 0.264 113 G HA3 0.174 4.134 3.960 0.000 0.000 0.264 113 G C -0.184 174.611 174.900 -0.174 0.000 0.583 113 G CA 0.234 45.267 45.100 -0.111 0.000 1.071 113 G HN 0.527 nan 8.290 nan 0.000 0.270 114 Q N 0.585 120.236 119.800 -0.249 0.000 2.394 114 Q HA 0.547 4.887 4.340 0.000 0.000 0.273 114 Q C -0.606 175.012 176.000 -0.638 0.000 1.089 114 Q CA -1.019 54.501 55.803 -0.471 0.000 0.812 114 Q CB 2.432 30.803 28.738 -0.612 0.000 1.353 114 Q HN 0.392 nan 8.270 nan 0.000 0.438 115 I N 2.488 122.647 120.570 -0.685 0.000 2.418 115 I HA 0.434 4.604 4.170 0.000 0.000 0.287 115 I C -1.047 174.740 176.117 -0.550 0.000 1.008 115 I CA -0.502 60.506 61.300 -0.486 0.000 1.104 115 I CB 0.812 38.676 38.000 -0.228 0.000 1.264 115 I HN 0.527 nan 8.210 nan 0.000 0.438 116 F N 4.526 124.465 119.950 -0.019 0.000 2.532 116 F HA 0.366 4.893 4.527 0.000 0.000 0.321 116 F C 0.393 176.189 175.800 -0.007 0.000 1.089 116 F CA -0.977 57.015 58.000 -0.014 0.000 0.926 116 F CB 1.556 40.546 39.000 -0.016 0.000 1.168 116 F HN 0.365 nan 8.300 nan 0.000 0.459 117 C N 6.199 125.614 119.300 0.192 0.000 2.168 117 C HA 0.578 5.038 4.460 0.000 0.000 0.333 117 C C -0.121 174.925 174.990 0.094 0.000 1.106 117 C CA -0.786 58.298 59.018 0.109 0.000 1.574 117 C CB -2.046 25.737 27.740 0.071 0.000 2.055 117 C HN 0.488 nan 8.230 nan 0.000 0.473 118 I N 5.986 126.609 120.570 0.089 0.000 2.496 118 I HA 0.451 4.621 4.170 0.000 0.000 0.285 118 I C 1.259 177.408 176.117 0.054 0.000 1.080 118 I CA 1.255 62.589 61.300 0.057 0.000 1.404 118 I CB -0.203 37.828 38.000 0.052 0.000 1.403 118 I HN 1.078 nan 8.210 nan 0.000 0.539 119 G N 4.195 113.018 108.800 0.038 0.000 2.846 119 G HA2 0.241 4.201 3.960 0.000 0.000 0.660 119 G HA3 0.241 4.201 3.960 0.000 0.000 0.660 119 G C 0.383 175.300 174.900 0.028 0.000 1.464 119 G CA -0.124 44.998 45.100 0.037 0.000 0.891 119 G HN 1.579 nan 8.290 nan 0.000 0.552 120 G N -0.599 108.208 108.800 0.012 0.000 4.013 120 G HA2 0.383 4.343 3.960 0.000 0.000 0.255 120 G HA3 0.383 4.343 3.960 0.000 0.000 0.255 120 G C 1.142 176.039 174.900 -0.005 0.000 1.765 120 G CA 1.697 46.797 45.100 -0.000 0.000 1.396 120 G HN 2.731 nan 8.290 nan 0.000 0.605 121 A N 0.875 123.697 122.820 0.003 0.000 2.257 121 A HA 0.715 5.035 4.320 0.000 0.000 0.290 121 A C 0.782 178.366 177.584 0.000 0.000 1.201 121 A CA -0.105 51.932 52.037 0.000 0.000 0.863 121 A CB 0.055 19.057 19.000 0.004 0.000 1.256 121 A HN 0.964 nan 8.150 nan 0.000 0.506 122 I N -0.336 120.234 120.570 -0.001 0.000 2.710 122 I HA 0.026 4.196 4.170 0.000 0.000 0.286 122 I C 1.064 177.180 176.117 -0.001 0.000 1.181 122 I CA 1.316 62.615 61.300 -0.002 0.000 1.430 122 I CB 0.507 38.506 38.000 -0.002 0.000 1.367 122 I HN 0.898 nan 8.210 nan 0.000 0.577 123 Q N 3.041 122.839 119.800 -0.003 0.000 2.340 123 Q HA -0.213 4.127 4.340 0.000 0.000 0.174 123 Q C 1.155 177.150 176.000 -0.009 0.000 0.585 123 Q CA 1.738 57.537 55.803 -0.007 0.000 1.358 123 Q CB -1.680 27.054 28.738 -0.006 0.000 1.286 123 Q HN 0.908 nan 8.270 nan 0.000 0.940 124 T N -2.467 112.085 114.554 -0.002 0.000 3.163 124 T HA 0.073 4.423 4.350 0.000 0.000 0.260 124 T C 1.163 175.859 174.700 -0.006 0.000 1.156 124 T CA 0.841 62.940 62.100 -0.000 0.000 1.072 124 T CB 0.005 68.881 68.868 0.013 0.000 0.937 124 T HN 0.183 nan 8.240 nan 0.000 0.528 125 L N 1.157 122.375 121.223 -0.008 0.000 2.585 125 L HA 0.438 4.778 4.340 0.000 0.000 0.226 125 L C 0.992 177.853 176.870 -0.016 0.000 1.113 125 L CA 0.043 54.880 54.840 -0.005 0.000 0.876 125 L CB -0.390 41.672 42.059 0.005 0.000 1.072 125 L HN 0.187 nan 8.230 nan 0.000 0.468 126 S N 1.526 117.207 115.700 -0.032 0.000 2.580 126 S HA 0.267 4.737 4.470 0.000 0.000 0.274 126 S C -2.259 172.296 174.600 -0.076 0.000 1.329 126 S CA -0.797 57.376 58.200 -0.044 0.000 1.036 126 S CB 0.519 63.690 63.200 -0.049 0.000 0.919 126 S HN 0.079 nan 8.310 nan 0.000 0.515 127 P HA 0.101 nan 4.420 nan 0.000 0.267 127 P C -0.803 176.387 177.300 -0.183 0.000 1.209 127 P CA -0.020 62.988 63.100 -0.153 0.000 0.763 127 P CB 0.362 31.970 31.700 -0.153 0.000 0.816 128 L N 5.076 126.157 121.223 -0.236 0.000 2.334 128 L HA 0.445 4.785 4.340 0.000 0.000 0.277 128 L C 0.416 177.162 176.870 -0.207 0.000 1.075 128 L CA -0.737 53.934 54.840 -0.280 0.000 0.804 128 L CB 0.730 42.513 42.059 -0.460 0.000 1.174 128 L HN 0.317 nan 8.230 nan 0.000 0.438 129 I N 3.979 124.461 120.570 -0.147 0.000 2.478 129 I HA 0.274 4.444 4.170 0.000 0.000 0.287 129 I C -0.736 175.412 176.117 0.051 0.000 1.042 129 I CA -0.607 60.688 61.300 -0.008 0.000 1.067 129 I CB 2.220 40.198 38.000 -0.036 0.000 1.233 129 I HN 0.146 nan 8.210 nan 0.000 0.431 130 V N 6.503 126.542 119.914 0.209 0.000 2.284 130 V HA 0.272 4.392 4.120 0.000 0.000 0.274 130 V C 0.227 176.628 176.094 0.511 0.000 1.023 130 V CA -0.839 61.658 62.300 0.329 0.000 0.808 130 V CB 0.970 33.020 31.823 0.378 0.000 1.035 130 V HN 0.631 nan 8.190 nan 0.000 0.445 131 K N 2.247 122.804 120.400 0.262 0.000 2.382 131 K HA 0.222 4.542 4.320 0.000 0.000 0.275 131 K C 0.225 176.758 176.600 -0.113 0.000 1.009 131 K CA -0.181 56.191 56.287 0.141 0.000 0.970 131 K CB 0.824 33.309 32.500 -0.025 0.000 0.934 131 K HN 0.754 nan 8.250 nan 0.000 0.479 132 C N 5.622 124.550 119.300 -0.620 0.000 2.576 132 C HA 0.267 4.727 4.460 0.000 0.000 0.401 132 C C -2.156 172.550 174.990 -0.473 0.000 1.314 132 C CA -1.916 56.355 59.018 -1.246 0.000 1.855 132 C CB -0.535 26.081 27.740 -1.873 0.000 2.537 132 C HN 0.543 nan 8.230 nan 0.000 0.578 133 P HA 0.060 nan 4.420 nan 0.000 0.249 133 P C 0.771 178.006 177.300 -0.109 0.000 1.737 133 P CA 0.006 63.042 63.100 -0.107 0.000 1.128 133 P CB -0.019 31.674 31.700 -0.013 0.000 1.942 134 L N 2.218 123.359 121.223 -0.137 0.000 2.189 134 L HA -0.209 4.131 4.340 0.000 0.000 0.214 134 L C 1.723 178.556 176.870 -0.061 0.000 1.097 134 L CA 1.940 56.716 54.840 -0.106 0.000 0.764 134 L CB -1.055 40.947 42.059 -0.095 0.000 0.900 134 L HN 0.219 nan 8.230 nan 0.000 0.436 135 E N -1.358 118.815 120.200 -0.046 0.000 2.160 135 E HA -0.208 4.142 4.350 0.000 0.000 0.195 135 E C 2.028 178.620 176.600 -0.014 0.000 0.991 135 E CA 1.334 57.718 56.400 -0.027 0.000 0.810 135 E CB -0.432 29.258 29.700 -0.017 0.000 0.742 135 E HN 0.486 nan 8.360 nan 0.000 0.466 136 M N -0.885 118.712 119.600 -0.004 0.000 2.541 136 M HA 0.185 4.665 4.480 0.000 0.000 0.252 136 M C 0.556 176.867 176.300 0.018 0.000 1.125 136 M CA 0.151 55.463 55.300 0.020 0.000 1.091 136 M CB 0.167 32.798 32.600 0.052 0.000 1.420 136 M HN 0.112 nan 8.290 nan 0.000 0.486 137 M N 0.146 119.743 119.600 -0.004 0.000 2.416 137 M HA 0.256 4.736 4.480 0.000 0.000 0.227 137 M C -0.203 176.078 176.300 -0.032 0.000 1.063 137 M CA -0.077 55.221 55.300 -0.003 0.000 1.192 137 M CB 0.729 33.321 32.600 -0.014 0.000 1.274 137 M HN -0.086 nan 8.290 nan 0.000 0.645 138 Q N 1.154 120.926 119.800 -0.046 0.000 2.414 138 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 138 Q C -2.567 173.368 176.000 -0.107 0.000 0.974 138 Q CA -1.707 54.028 55.803 -0.113 0.000 0.723 138 Q CB 1.124 29.786 28.738 -0.125 0.000 1.281 138 Q HN 0.250 nan 8.270 nan 0.000 0.470 139 P HA -0.125 nan 4.420 nan 0.000 0.222 139 P C -0.283 176.978 177.300 -0.064 0.000 1.147 139 P CA 0.454 63.512 63.100 -0.070 0.000 0.790 139 P CB 0.303 31.966 31.700 -0.061 0.000 0.780 140 R N 0.796 121.213 120.500 -0.137 0.000 2.483 140 R HA 0.044 4.384 4.340 0.000 0.000 0.329 140 R C 1.017 177.340 176.300 0.038 0.000 0.961 140 R CA 0.101 56.157 56.100 -0.073 0.000 1.041 140 R CB -0.128 30.015 30.300 -0.261 0.000 0.930 140 R HN 0.077 nan 8.270 nan 0.000 0.413 141 V N 2.892 122.836 119.914 0.051 0.000 3.644 141 V HA 0.089 4.209 4.120 0.000 0.000 0.267 141 V C 0.333 176.460 176.094 0.056 0.000 1.277 141 V CA 0.746 63.076 62.300 0.050 0.000 1.096 141 V CB -0.036 31.793 31.823 0.011 0.000 0.828 141 V HN 0.615 nan 8.190 nan 0.000 0.446 142 K N 0.321 120.766 120.400 0.075 0.000 2.616 142 K HA 0.415 4.735 4.320 0.000 0.000 0.255 142 K C -1.639 175.003 176.600 0.071 0.000 0.995 142 K CA -0.383 55.929 56.287 0.043 0.000 0.860 142 K CB 1.652 34.150 32.500 -0.003 0.000 1.264 142 K HN 0.090 nan 8.250 nan 0.000 0.451 143 D N 0.343 120.776 120.400 0.056 0.000 2.895 143 D HA 0.321 4.961 4.640 0.000 0.000 0.320 143 D C 0.259 176.523 176.300 -0.061 0.000 1.249 143 D CA -0.431 53.621 54.000 0.087 0.000 0.997 143 D CB 1.939 42.918 40.800 0.298 0.000 1.430 143 D HN 0.302 nan 8.370 nan 0.000 0.558 144 S N -0.862 114.839 115.700 0.002 0.000 2.489 144 S HA 0.112 4.582 4.470 0.000 0.000 0.228 144 S C 0.799 175.351 174.600 -0.081 0.000 0.995 144 S CA 0.559 58.739 58.200 -0.033 0.000 0.934 144 S CB -0.289 62.947 63.200 0.061 0.000 0.771 144 S HN 0.368 nan 8.310 nan 0.000 0.522 145 I N -1.659 118.817 120.570 -0.157 0.000 3.466 145 I HA 0.524 4.694 4.170 0.000 0.000 0.311 145 I C -0.970 174.969 176.117 -0.297 0.000 1.155 145 I CA -1.324 59.838 61.300 -0.230 0.000 0.959 145 I CB 0.923 38.741 38.000 -0.303 0.000 1.332 145 I HN -0.269 nan 8.210 nan 0.000 0.483 146 Q N 0.612 120.249 119.800 -0.271 0.000 2.316 146 Q HA 0.537 4.877 4.340 0.000 0.000 0.264 146 Q C -1.782 174.087 176.000 -0.219 0.000 0.987 146 Q CA -0.614 55.082 55.803 -0.178 0.000 0.852 146 Q CB 1.958 30.653 28.738 -0.072 0.000 1.287 146 Q HN 0.523 nan 8.270 nan 0.000 0.448 147 Y N 0.923 121.232 120.300 0.015 0.000 2.354 147 Y HA 0.176 4.726 4.550 0.000 0.000 0.322 147 Y C 1.138 177.049 175.900 0.019 0.000 1.253 147 Y CA -0.510 57.602 58.100 0.019 0.000 1.272 147 Y CB 0.913 39.387 38.460 0.023 0.000 1.255 147 Y HN 0.536 nan 8.280 nan 0.000 0.500 148 L N 0.512 121.849 121.223 0.189 0.000 2.554 148 L HA 0.081 4.421 4.340 0.000 0.000 0.225 148 L C 0.076 177.008 176.870 0.104 0.000 1.104 148 L CA 0.334 55.242 54.840 0.112 0.000 0.866 148 L CB -0.139 41.968 42.059 0.081 0.000 1.047 148 L HN 0.650 nan 8.230 nan 0.000 0.468 149 D N -1.245 119.224 120.400 0.116 0.000 2.755 149 D HA 0.052 4.692 4.640 0.000 0.000 0.257 149 D C 0.693 177.030 176.300 0.061 0.000 1.291 149 D CA -0.180 53.866 54.000 0.078 0.000 0.836 149 D CB 0.079 40.914 40.800 0.058 0.000 1.059 149 D HN -0.017 nan 8.370 nan 0.000 0.486 150 S N 0.352 116.099 115.700 0.078 0.000 2.589 150 S HA 0.324 4.794 4.470 0.000 0.000 0.265 150 S C -2.416 172.233 174.600 0.081 0.000 1.342 150 S CA -0.925 57.313 58.200 0.063 0.000 1.005 150 S CB 0.693 63.941 63.200 0.080 0.000 0.909 150 S HN -0.093 nan 8.310 nan 0.000 0.555 151 P HA 0.264 nan 4.420 nan 0.000 0.271 151 P C -1.043 176.383 177.300 0.210 0.000 1.216 151 P CA -0.183 63.007 63.100 0.150 0.000 0.776 151 P CB 0.392 32.154 31.700 0.104 0.000 0.881 152 K N 3.409 123.968 120.400 0.266 0.000 2.471 152 K HA 0.407 4.727 4.320 0.000 0.000 0.252 152 K C -1.615 175.104 176.600 0.199 0.000 0.938 152 K CA -0.894 55.515 56.287 0.204 0.000 0.796 152 K CB 1.252 33.823 32.500 0.119 0.000 1.161 152 K HN 0.281 nan 8.250 nan 0.000 0.425 153 L N 5.451 126.712 121.223 0.063 0.000 2.312 153 L HA 0.452 4.792 4.340 0.000 0.000 0.281 153 L C -1.386 175.363 176.870 -0.202 0.000 1.070 153 L CA -0.261 54.405 54.840 -0.290 0.000 0.805 153 L CB 0.916 42.695 42.059 -0.467 0.000 1.174 153 L HN 0.608 nan 8.230 nan 0.000 0.434 154 L N 6.673 127.746 121.223 -0.250 0.000 2.333 154 L HA 0.558 4.899 4.340 0.000 0.000 0.280 154 L C -0.667 176.102 176.870 -0.169 0.000 1.004 154 L CA -0.396 54.354 54.840 -0.150 0.000 0.820 154 L CB 1.698 43.696 42.059 -0.101 0.000 1.247 154 L HN 0.604 nan 8.230 nan 0.000 0.416 155 I N 2.220 122.722 120.570 -0.113 0.000 2.608 155 I HA 0.447 4.617 4.170 0.000 0.000 0.295 155 I C -0.432 175.654 176.117 -0.053 0.000 1.049 155 I CA -0.387 60.860 61.300 -0.089 0.000 1.063 155 I CB 2.509 40.463 38.000 -0.077 0.000 1.248 155 I HN 0.590 nan 8.210 nan 0.000 0.424 156 S N 6.789 122.465 115.700 -0.040 0.000 2.619 156 S HA 0.657 5.127 4.470 0.000 0.000 0.280 156 S C -1.261 173.333 174.600 -0.010 0.000 1.150 156 S CA -0.729 57.455 58.200 -0.026 0.000 0.978 156 S CB 1.344 64.523 63.200 -0.034 0.000 1.041 156 S HN 0.350 nan 8.310 nan 0.000 0.485 157 I N 3.059 123.628 120.570 -0.001 0.000 2.441 157 I HA 0.474 4.644 4.170 0.000 0.000 0.295 157 I C -0.103 176.020 176.117 0.010 0.000 0.994 157 I CA -0.441 60.866 61.300 0.011 0.000 1.144 157 I CB 1.559 39.568 38.000 0.016 0.000 1.314 157 I HN 0.733 nan 8.210 nan 0.000 0.445 158 T N 5.226 119.790 114.554 0.017 0.000 2.892 158 T HA 0.608 4.958 4.350 0.000 0.000 0.311 158 T C 0.167 174.884 174.700 0.028 0.000 1.033 158 T CA -0.395 61.715 62.100 0.017 0.000 0.991 158 T CB 1.308 70.184 68.868 0.013 0.000 0.981 158 T HN 0.731 nan 8.240 nan 0.000 0.457 159 A N 2.921 125.755 122.820 0.025 0.000 2.304 159 A HA 0.658 4.978 4.320 0.000 0.000 0.271 159 A C 0.394 178.006 177.584 0.045 0.000 1.091 159 A CA -0.553 51.502 52.037 0.031 0.000 0.812 159 A CB 0.375 19.381 19.000 0.010 0.000 1.056 159 A HN 0.633 nan 8.150 nan 0.000 0.489 160 Q N 1.115 120.960 119.800 0.075 0.000 2.330 160 Q HA 0.169 4.509 4.340 0.000 0.000 0.279 160 Q C -1.425 174.621 176.000 0.075 0.000 1.024 160 Q CA -0.989 54.878 55.803 0.107 0.000 0.900 160 Q CB 0.618 29.491 28.738 0.224 0.000 1.221 160 Q HN 0.490 nan 8.270 nan 0.000 0.396 161 P HA -0.153 nan 4.420 nan 0.000 0.216 161 P C -0.341 176.990 177.300 0.051 0.000 1.154 161 P CA 1.335 64.463 63.100 0.046 0.000 0.865 161 P CB -0.036 31.689 31.700 0.041 0.000 0.789 162 T N -1.478 113.127 114.554 0.085 0.000 3.145 162 T HA 0.651 5.001 4.350 0.000 0.000 0.348 162 T C 0.432 175.196 174.700 0.107 0.000 1.299 162 T CA -0.845 61.312 62.100 0.094 0.000 1.037 162 T CB 0.293 69.235 68.868 0.123 0.000 1.122 162 T HN 0.215 nan 8.240 nan 0.000 0.600 163 A N 5.683 128.506 122.820 0.005 0.000 2.587 163 A HA 0.397 4.717 4.320 0.000 0.000 0.233 163 A C -1.398 175.957 177.584 -0.383 0.000 1.049 163 A CA -0.939 51.024 52.037 -0.123 0.000 0.754 163 A CB -0.306 18.632 19.000 -0.105 0.000 0.977 163 A HN 0.653 nan 8.150 nan 0.000 0.509 164 P HA 0.160 nan 4.420 nan 0.000 0.274 164 P C -2.103 174.836 177.300 -0.602 0.000 1.237 164 P CA -1.327 60.816 63.100 -1.595 0.000 0.793 164 P CB 0.377 31.165 31.700 -1.520 0.000 0.977 165 P HA -0.031 nan 4.420 nan 0.000 0.222 165 P C 0.343 177.566 177.300 -0.129 0.000 1.147 165 P CA 1.347 64.349 63.100 -0.163 0.000 0.790 165 P CB 0.276 31.938 31.700 -0.064 0.000 0.780 166 A N -0.788 121.942 122.820 -0.149 0.000 2.593 166 A HA 0.550 4.870 4.320 0.000 0.000 0.290 166 A C -0.475 177.070 177.584 -0.066 0.000 1.126 166 A CA -0.468 51.526 52.037 -0.072 0.000 0.695 166 A CB 0.644 19.633 19.000 -0.018 0.000 1.290 166 A HN 0.002 nan 8.150 nan 0.000 0.414 167 S N 0.195 115.901 115.700 0.010 0.000 2.558 167 S HA 0.262 4.732 4.470 0.000 0.000 0.291 167 S C 1.146 175.774 174.600 0.047 0.000 1.306 167 S CA 0.471 58.701 58.200 0.050 0.000 1.056 167 S CB 0.372 63.670 63.200 0.162 0.000 0.836 167 S HN 1.248 nan 8.310 nan 0.000 0.504 168 T N -3.177 111.402 114.554 0.042 0.000 3.044 168 T HA 0.253 4.604 4.350 0.000 0.000 0.250 168 T C 0.671 175.406 174.700 0.057 0.000 1.081 168 T CA 0.146 62.285 62.100 0.066 0.000 1.040 168 T CB -1.020 67.900 68.868 0.088 0.000 0.962 168 T HN 1.064 nan 8.240 nan 0.000 0.506 169 C N 0.292 119.614 119.300 0.037 0.000 3.046 169 C HA 0.711 5.171 4.460 0.000 0.000 0.388 169 C C -0.829 174.124 174.990 -0.062 0.000 1.041 169 C CA -1.975 57.050 59.018 0.013 0.000 1.241 169 C CB 0.044 27.799 27.740 0.024 0.000 1.638 169 C HN 0.412 nan 8.230 nan 0.000 0.539 170 I N 2.604 123.093 120.570 -0.136 0.000 2.396 170 I HA 0.470 4.640 4.170 0.000 0.000 0.292 170 I C -0.193 175.838 176.117 -0.143 0.000 0.999 170 I CA -0.390 60.661 61.300 -0.415 0.000 1.310 170 I CB 1.301 38.928 38.000 -0.620 0.000 1.404 170 I HN 0.617 nan 8.210 nan 0.000 0.496 171 I N 5.611 126.061 120.570 -0.200 0.000 2.382 171 I HA 0.249 4.419 4.170 0.000 0.000 0.285 171 I C 0.103 176.199 176.117 -0.034 0.000 1.007 171 I CA -0.251 61.031 61.300 -0.030 0.000 1.142 171 I CB 1.744 39.721 38.000 -0.040 0.000 1.289 171 I HN 0.617 nan 8.210 nan 0.000 0.453 172 T N 2.701 117.298 114.554 0.072 0.000 2.942 172 T HA 0.706 5.056 4.350 0.000 0.000 0.289 172 T C -0.573 174.140 174.700 0.022 0.000 1.044 172 T CA -0.838 61.285 62.100 0.039 0.000 1.023 172 T CB 2.444 71.337 68.868 0.042 0.000 1.123 172 T HN 0.145 nan 8.240 nan 0.000 0.512 173 V N 1.707 121.620 119.914 -0.001 0.000 2.448 173 V HA 0.650 4.770 4.120 0.000 0.000 0.295 173 V C -0.342 175.601 176.094 -0.252 0.000 1.025 173 V CA -0.375 61.906 62.300 -0.032 0.000 0.859 173 V CB 1.825 33.735 31.823 0.144 0.000 0.988 173 V HN 1.146 nan 8.190 nan 0.000 0.431 174 S N 2.623 117.875 115.700 -0.745 0.000 2.600 174 S HA 1.000 5.470 4.470 0.000 0.000 0.300 174 S C 0.070 173.641 174.600 -1.715 0.000 1.087 174 S CA -0.061 57.374 58.200 -1.276 0.000 0.965 174 S CB 2.047 64.479 63.200 -1.281 0.000 1.089 174 S HN 1.248 nan 8.310 nan 0.000 0.496 175 G N 0.312 108.050 108.800 -1.769 0.000 2.342 175 G HA2 0.502 4.462 3.960 0.000 0.000 0.297 175 G HA3 0.502 4.462 3.960 0.000 0.000 0.297 175 G C -1.754 172.805 174.900 -0.568 0.000 1.313 175 G CA -0.515 43.967 45.100 -1.029 0.000 0.830 175 G HN 0.631 nan 8.290 nan 0.000 0.506 176 T N 0.659 115.172 114.554 -0.069 0.000 2.848 176 T HA 0.639 4.989 4.350 0.000 0.000 0.285 176 T C -0.308 174.489 174.700 0.162 0.000 0.995 176 T CA -0.305 61.845 62.100 0.083 0.000 0.970 176 T CB 1.319 70.228 68.868 0.069 0.000 0.976 176 T HN 0.467 nan 8.240 nan 0.000 0.441 177 L N 1.953 123.285 121.223 0.181 0.000 2.322 177 L HA 0.703 5.043 4.340 0.000 0.000 0.279 177 L C 0.307 177.202 176.870 0.041 0.000 1.036 177 L CA -0.712 54.193 54.840 0.109 0.000 0.807 177 L CB 1.858 43.967 42.059 0.084 0.000 1.226 177 L HN 0.525 nan 8.230 nan 0.000 0.433 178 S N 4.603 120.312 115.700 0.014 0.000 2.552 178 S HA 0.784 5.254 4.470 0.000 0.000 0.314 178 S C -0.545 174.028 174.600 -0.046 0.000 1.099 178 S CA -0.742 57.453 58.200 -0.008 0.000 1.070 178 S CB 0.683 63.894 63.200 0.018 0.000 0.998 178 S HN 0.568 nan 8.310 nan 0.000 0.474 179 M N 3.163 122.688 119.600 -0.126 0.000 2.667 179 M HA 0.787 5.267 4.480 0.000 0.000 0.286 179 M C -1.149 175.045 176.300 -0.176 0.000 1.270 179 M CA -0.789 54.386 55.300 -0.210 0.000 0.826 179 M CB 2.106 34.509 32.600 -0.328 0.000 1.743 179 M HN 0.856 nan 8.290 nan 0.000 0.460 180 H N -2.522 116.523 119.070 -0.043 0.000 2.887 180 H HA 0.647 5.203 4.556 0.000 0.000 0.290 180 H C -1.347 174.180 175.328 0.332 0.000 1.429 180 H CA -0.415 55.692 56.048 0.099 0.000 1.137 180 H CB 0.660 30.460 29.762 0.064 0.000 1.824 180 H HN 0.947 nan 8.280 nan 0.000 0.520 181 S N 0.751 116.840 115.700 0.649 0.000 3.385 181 S HA -0.094 4.376 4.470 0.000 0.000 0.613 181 S C -2.801 172.007 174.600 0.348 0.000 0.653 181 S CA 0.069 58.573 58.200 0.507 0.000 1.401 181 S CB -1.146 62.468 63.200 0.690 0.000 1.031 181 S HN 0.761 nan 8.310 nan 0.000 0.883 182 P HA 0.116 nan 4.420 nan 0.000 0.267 182 P C -0.010 177.319 177.300 0.049 0.000 1.209 182 P CA -0.396 62.748 63.100 0.073 0.000 0.763 182 P CB 0.435 32.159 31.700 0.040 0.000 0.816 183 L N 5.857 127.089 121.223 0.014 0.000 2.315 183 L HA 0.193 4.533 4.340 0.000 0.000 0.283 183 L C -0.163 176.733 176.870 0.043 0.000 1.089 183 L CA 0.010 54.863 54.840 0.022 0.000 0.833 183 L CB -0.133 41.927 42.059 0.002 0.000 1.170 183 L HN 0.319 nan 8.230 nan 0.000 0.442 184 I N 5.700 126.288 120.570 0.030 0.000 2.270 184 I HA 0.066 4.236 4.170 0.000 0.000 0.300 184 I C 0.829 176.967 176.117 0.035 0.000 1.186 184 I CA 0.262 61.577 61.300 0.025 0.000 1.431 184 I CB -0.184 37.825 38.000 0.016 0.000 1.485 184 I HN 0.613 nan 8.210 nan 0.000 0.650 185 T N 3.164 117.760 114.554 0.070 0.000 2.780 185 T HA 0.219 4.569 4.350 0.000 0.000 0.263 185 T C -0.492 174.250 174.700 0.070 0.000 0.993 185 T CA -0.404 61.741 62.100 0.076 0.000 1.010 185 T CB 1.588 70.523 68.868 0.112 0.000 1.642 185 T HN 0.487 nan 8.240 nan 0.000 0.587 186 D N 0.710 121.159 120.400 0.082 0.000 2.313 186 D HA 0.254 4.894 4.640 0.000 0.000 0.239 186 D C 0.958 177.322 176.300 0.107 0.000 1.142 186 D CA -0.253 53.783 54.000 0.060 0.000 0.847 186 D CB 1.122 41.949 40.800 0.044 0.000 1.082 186 D HN 0.556 nan 8.370 nan 0.000 0.480 187 T N -0.212 114.355 114.554 0.022 0.000 3.188 187 T HA -0.016 4.334 4.350 0.000 0.000 0.250 187 T C 1.619 176.313 174.700 -0.010 0.000 1.077 187 T CA 0.259 62.331 62.100 -0.046 0.000 0.967 187 T CB -0.337 68.357 68.868 -0.290 0.000 1.006 187 T HN 0.273 nan 8.240 nan 0.000 0.552 188 S N 1.277 116.989 115.700 0.021 0.000 2.469 188 S HA 0.028 4.498 4.470 0.000 0.000 0.238 188 S C 0.912 175.539 174.600 0.044 0.000 0.998 188 S CA 0.644 58.854 58.200 0.017 0.000 0.957 188 S CB -0.750 62.459 63.200 0.015 0.000 0.764 188 S HN 0.828 nan 8.310 nan 0.000 0.514 189 T N 0.000 114.611 114.554 0.094 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.169 62.100 0.115 0.000 1.349 189 T CB 0.000 68.904 68.868 0.061 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658