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 2fz2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIDKELAPQ DRTVTVATVL PTVPGPSPFT IKQPFQSEVL FAGTKDAEAS DATA SEQUENCE LTIANIDSVS TLTTFYRHAS LESLWVTIHP TLQAPAFPTT VGVCWVPAQS DATA SEQUENCE PVTPTQITKT 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 0.995 121.185 120.200 -0.017 0.000 2.314 2 E HA 0.754 5.104 4.350 0.000 0.000 0.262 2 E C -1.529 175.057 176.600 -0.024 0.000 1.093 2 E CA -0.075 56.313 56.400 -0.020 0.000 0.908 2 E CB 0.942 30.632 29.700 -0.017 0.000 1.091 2 E HN 0.393 nan 8.360 nan 0.000 0.425 3 I N 1.274 121.827 120.570 -0.028 0.000 2.560 3 I HA 0.177 4.347 4.170 0.000 0.000 0.283 3 I C -0.930 175.164 176.117 -0.037 0.000 1.115 3 I CA -0.667 60.613 61.300 -0.034 0.000 1.066 3 I CB 1.741 39.714 38.000 -0.044 0.000 1.221 3 I HN 0.220 nan 8.210 nan 0.000 0.450 4 D N 5.861 126.242 120.400 -0.031 0.000 2.482 4 D HA 0.186 4.826 4.640 0.000 0.000 0.244 4 D C -0.208 176.064 176.300 -0.047 0.000 1.242 4 D CA 0.789 54.770 54.000 -0.032 0.000 1.097 4 D CB 0.145 40.934 40.800 -0.018 0.000 1.109 4 D HN 0.481 nan 8.370 nan 0.000 0.510 5 K N 2.285 122.647 120.400 -0.063 0.000 2.618 5 K HA 0.074 4.394 4.320 0.000 0.000 0.322 5 K C -1.398 175.145 176.600 -0.095 0.000 1.267 5 K CA -0.502 55.731 56.287 -0.089 0.000 1.083 5 K CB 0.622 33.064 32.500 -0.097 0.000 1.386 5 K HN 0.164 nan 8.250 nan 0.000 0.509 6 E N 3.635 123.771 120.200 -0.105 0.000 2.204 6 E HA 0.563 4.913 4.350 0.000 0.000 0.276 6 E C -1.290 175.237 176.600 -0.123 0.000 0.974 6 E CA -0.822 55.518 56.400 -0.099 0.000 0.815 6 E CB 0.939 30.582 29.700 -0.094 0.000 1.119 6 E HN 0.449 nan 8.360 nan 0.000 0.393 7 L N 1.281 122.445 121.223 -0.098 0.000 2.436 7 L HA 0.917 5.257 4.340 0.000 0.000 0.268 7 L C -1.174 175.669 176.870 -0.044 0.000 0.974 7 L CA -0.941 53.841 54.840 -0.096 0.000 0.826 7 L CB 2.261 44.256 42.059 -0.106 0.000 1.291 7 L HN 0.481 nan 8.230 nan 0.000 0.406 8 A N 3.882 126.689 122.820 -0.021 0.000 2.508 8 A HA 0.775 5.095 4.320 0.000 0.000 0.336 8 A C -2.582 175.070 177.584 0.113 0.000 1.360 8 A CA -1.412 50.674 52.037 0.081 0.000 0.841 8 A CB -0.003 19.132 19.000 0.225 0.000 1.136 8 A HN 0.601 nan 8.150 nan 0.000 0.489 9 P HA 0.117 nan 4.420 nan 0.000 0.275 9 P C -0.484 176.872 177.300 0.093 0.000 1.227 9 P CA -0.145 63.008 63.100 0.088 0.000 0.781 9 P CB 0.795 32.523 31.700 0.046 0.000 0.906 10 Q N 1.932 121.803 119.800 0.120 0.000 2.314 10 Q HA 0.082 4.422 4.340 0.000 0.000 0.258 10 Q C -0.124 175.887 176.000 0.019 0.000 0.954 10 Q CA -0.386 55.466 55.803 0.082 0.000 0.890 10 Q CB 0.311 29.147 28.738 0.164 0.000 1.210 10 Q HN 0.396 nan 8.270 nan 0.000 0.410 11 D N 3.421 123.766 120.400 -0.092 0.000 2.478 11 D HA 0.006 4.646 4.640 0.000 0.000 0.234 11 D C -0.093 176.210 176.300 0.005 0.000 1.154 11 D CA 0.792 54.715 54.000 -0.128 0.000 0.874 11 D CB 0.626 41.170 40.800 -0.426 0.000 1.198 11 D HN 0.504 nan 8.370 nan 0.000 0.455 12 R N 0.025 120.640 120.500 0.192 0.000 2.885 12 R HA 0.829 5.169 4.340 0.000 0.000 0.260 12 R C -0.310 176.174 176.300 0.306 0.000 1.107 12 R CA -1.020 55.248 56.100 0.279 0.000 0.978 12 R CB 1.417 31.800 30.300 0.138 0.000 1.227 12 R HN 0.364 nan 8.270 nan 0.000 0.473 13 T N -0.893 113.763 114.554 0.170 0.000 2.718 13 T HA 0.285 4.635 4.350 0.000 0.000 0.306 13 T C -1.809 172.911 174.700 0.033 0.000 1.485 13 T CA -0.673 61.462 62.100 0.058 0.000 0.997 13 T CB 1.822 70.656 68.868 -0.056 0.000 1.504 13 T HN 0.419 nan 8.240 nan 0.000 0.497 14 V N 2.691 122.609 119.914 0.006 0.000 2.368 14 V HA 0.751 4.871 4.120 0.000 0.000 0.266 14 V C -0.422 175.671 176.094 -0.002 0.000 1.045 14 V CA 0.545 62.847 62.300 0.004 0.000 0.899 14 V CB 0.514 32.337 31.823 -0.001 0.000 1.006 14 V HN 0.934 nan 8.190 nan 0.000 0.470 15 T N 5.851 120.408 114.554 0.004 0.000 3.237 15 T HA 0.592 4.942 4.350 0.000 0.000 0.319 15 T C -0.888 173.813 174.700 0.003 0.000 1.037 15 T CA -0.306 61.796 62.100 0.004 0.000 1.048 15 T CB 1.117 69.990 68.868 0.009 0.000 1.081 15 T HN 0.744 nan 8.240 nan 0.000 0.455 16 V N 2.578 122.492 119.914 0.000 0.000 3.093 16 V HA 1.027 5.147 4.120 0.000 0.000 0.320 16 V C 0.492 176.585 176.094 -0.003 0.000 1.093 16 V CA -1.129 61.168 62.300 -0.005 0.000 1.016 16 V CB 1.469 33.289 31.823 -0.005 0.000 1.096 16 V HN 1.087 nan 8.190 nan 0.000 0.452 17 A N 0.630 123.441 122.820 -0.014 0.000 2.380 17 A HA 0.841 5.161 4.320 0.000 0.000 0.315 17 A C -0.022 177.560 177.584 -0.003 0.000 1.101 17 A CA -0.473 51.557 52.037 -0.011 0.000 0.771 17 A CB 1.487 20.456 19.000 -0.051 0.000 1.287 17 A HN 1.045 nan 8.150 nan 0.000 0.436 18 T N -0.065 114.509 114.554 0.033 0.000 2.767 18 T HA 0.597 4.947 4.350 0.000 0.000 0.288 18 T C -0.035 174.719 174.700 0.091 0.000 0.963 18 T CA -0.418 61.715 62.100 0.055 0.000 1.019 18 T CB 0.542 69.455 68.868 0.074 0.000 0.923 18 T HN 1.474 nan 8.240 nan 0.000 0.468 19 V N 1.032 120.985 119.914 0.065 0.000 2.769 19 V HA 0.627 4.747 4.120 0.000 0.000 0.312 19 V C -0.366 175.820 176.094 0.154 0.000 1.061 19 V CA -1.511 60.845 62.300 0.093 0.000 0.931 19 V CB 1.427 33.220 31.823 -0.051 0.000 1.010 19 V HN 0.668 nan 8.190 nan 0.000 0.433 20 L N 6.098 127.480 121.223 0.265 0.000 2.433 20 L HA 0.433 4.773 4.340 0.000 0.000 0.275 20 L C -1.571 175.364 176.870 0.109 0.000 1.128 20 L CA -1.281 53.666 54.840 0.177 0.000 0.875 20 L CB 0.012 42.191 42.059 0.200 0.000 1.171 20 L HN 0.701 nan 8.230 nan 0.000 0.463 21 P HA 0.205 nan 4.420 nan 0.000 0.274 21 P C -0.471 176.844 177.300 0.026 0.000 1.237 21 P CA -0.492 62.630 63.100 0.036 0.000 0.793 21 P CB 0.374 32.089 31.700 0.025 0.000 0.977 22 T N -1.760 112.794 114.554 0.000 0.000 2.860 22 T HA 0.295 4.645 4.350 0.000 0.000 0.299 22 T C 0.801 175.495 174.700 -0.011 0.000 1.045 22 T CA -0.824 61.261 62.100 -0.026 0.000 1.071 22 T CB 0.339 69.173 68.868 -0.056 0.000 0.985 22 T HN 0.419 nan 8.240 nan 0.000 0.537 23 V N -0.384 119.524 119.914 -0.010 0.000 3.051 23 V HA 0.472 4.592 4.120 0.000 0.000 0.306 23 V C -2.385 173.703 176.094 -0.011 0.000 1.083 23 V CA -1.843 60.456 62.300 -0.002 0.000 1.104 23 V CB -0.706 31.121 31.823 0.006 0.000 1.027 23 V HN 0.852 nan 8.190 nan 0.000 0.483 24 P HA 0.592 nan 4.420 nan 0.000 0.267 24 P C 0.245 177.537 177.300 -0.013 0.000 1.205 24 P CA 0.951 64.045 63.100 -0.010 0.000 0.765 24 P CB 0.602 32.298 31.700 -0.006 0.000 0.828 25 G N 2.844 111.632 108.800 -0.020 0.000 2.360 25 G HA2 0.396 4.356 3.960 0.000 0.000 0.276 25 G HA3 0.396 4.356 3.960 0.000 0.000 0.276 25 G C -3.043 171.837 174.900 -0.033 0.000 1.256 25 G CA -0.778 44.309 45.100 -0.022 0.000 0.890 25 G HN 0.500 nan 8.290 nan 0.000 0.486 26 P HA 0.624 nan 4.420 nan 0.000 0.292 26 P C -0.321 176.928 177.300 -0.085 0.000 1.287 26 P CA -0.331 62.734 63.100 -0.058 0.000 0.800 26 P CB 1.546 33.220 31.700 -0.044 0.000 0.945 27 S N 4.166 119.802 115.700 -0.107 0.000 2.546 27 S HA 0.236 4.706 4.470 0.000 0.000 0.290 27 S C -1.706 172.783 174.600 -0.186 0.000 1.290 27 S CA -0.370 57.756 58.200 -0.123 0.000 1.069 27 S CB -0.465 62.665 63.200 -0.117 0.000 0.846 27 S HN 0.460 nan 8.310 nan 0.000 0.495 28 P HA 0.458 nan 4.420 nan 0.000 0.283 28 P C -0.814 176.484 177.300 -0.002 0.000 1.271 28 P CA -0.794 62.271 63.100 -0.058 0.000 0.841 28 P CB 0.409 32.080 31.700 -0.048 0.000 1.122 29 F N -0.327 119.671 119.950 0.080 0.000 2.459 29 F HA 0.345 4.872 4.527 -0.000 0.000 0.346 29 F C 1.199 177.091 175.800 0.153 0.000 1.128 29 F CA 0.345 58.404 58.000 0.097 0.000 1.268 29 F CB -0.213 38.836 39.000 0.081 0.000 1.161 29 F HN 0.100 nan 8.300 nan 0.000 0.583 30 T N 3.647 118.374 114.554 0.289 0.000 2.876 30 T HA 0.778 5.128 4.350 0.000 0.000 0.289 30 T C -0.477 174.299 174.700 0.127 0.000 1.014 30 T CA -0.644 61.574 62.100 0.198 0.000 0.986 30 T CB 1.636 70.573 68.868 0.116 0.000 1.021 30 T HN 0.501 nan 8.240 nan 0.000 0.458 31 I N -0.953 119.653 120.570 0.060 0.000 3.002 31 I HA 0.756 4.926 4.170 0.000 0.000 0.310 31 I C -0.877 175.221 176.117 -0.032 0.000 1.087 31 I CA -1.307 60.006 61.300 0.022 0.000 1.017 31 I CB 2.029 40.037 38.000 0.013 0.000 1.226 31 I HN 0.283 nan 8.210 nan 0.000 0.443 32 K N 2.215 122.606 120.400 -0.015 0.000 2.259 32 K HA 0.599 4.919 4.320 0.000 0.000 0.249 32 K C -1.074 175.522 176.600 -0.007 0.000 0.942 32 K CA -0.932 55.345 56.287 -0.016 0.000 0.816 32 K CB 1.796 34.301 32.500 0.008 0.000 1.155 32 K HN 0.506 nan 8.250 nan 0.000 0.428 33 Q N 1.966 121.770 119.800 0.007 0.000 2.289 33 Q HA 0.411 4.751 4.340 0.000 0.000 0.270 33 Q C -2.667 173.406 176.000 0.121 0.000 1.038 33 Q CA -1.749 54.079 55.803 0.041 0.000 0.812 33 Q CB 2.700 31.442 28.738 0.006 0.000 1.300 33 Q HN 0.430 nan 8.270 nan 0.000 0.427 34 P HA 0.726 nan 4.420 nan 0.000 0.292 34 P C -1.078 176.396 177.300 0.290 0.000 1.304 34 P CA -0.493 62.704 63.100 0.161 0.000 0.848 34 P CB 1.380 33.105 31.700 0.042 0.000 1.260 35 F N -3.972 115.943 119.950 -0.060 0.000 2.944 35 F HA 0.622 5.149 4.527 0.000 0.000 0.324 35 F C -2.012 173.731 175.800 -0.096 0.000 1.151 35 F CA -0.999 56.965 58.000 -0.060 0.000 0.883 35 F CB 1.175 40.139 39.000 -0.059 0.000 1.341 35 F HN 0.363 nan 8.300 nan 0.000 0.456 36 Q N 1.516 121.340 119.800 0.041 0.000 2.268 36 Q HA 0.608 4.948 4.340 0.000 0.000 0.266 36 Q C -2.010 174.071 176.000 0.134 0.000 1.006 36 Q CA -0.542 55.229 55.803 -0.053 0.000 0.824 36 Q CB 2.358 31.062 28.738 -0.056 0.000 1.306 36 Q HN 0.909 nan 8.270 nan 0.000 0.424 37 S N 2.811 118.601 115.700 0.151 0.000 2.502 37 S HA 0.361 4.831 4.470 0.000 0.000 0.304 37 S C -1.061 173.587 174.600 0.080 0.000 1.097 37 S CA -0.548 57.739 58.200 0.144 0.000 1.045 37 S CB 1.234 64.542 63.200 0.181 0.000 1.019 37 S HN 0.696 nan 8.310 nan 0.000 0.481 38 E N 2.449 122.696 120.200 0.079 0.000 2.376 38 E HA 0.152 4.502 4.350 0.000 0.000 0.266 38 E C 0.330 176.976 176.600 0.078 0.000 1.009 38 E CA -0.188 56.256 56.400 0.073 0.000 0.902 38 E CB 0.944 30.751 29.700 0.179 0.000 0.972 38 E HN 0.474 nan 8.360 nan 0.000 0.439 39 V N 3.877 123.814 119.914 0.038 0.000 3.013 39 V HA 0.173 4.293 4.120 0.000 0.000 0.238 39 V C -0.280 175.849 176.094 0.057 0.000 1.161 39 V CA -0.021 62.304 62.300 0.041 0.000 1.170 39 V CB 0.381 32.209 31.823 0.009 0.000 0.917 39 V HN 0.438 nan 8.190 nan 0.000 0.478 40 L N -0.928 120.313 121.223 0.031 0.000 2.703 40 L HA 0.485 4.825 4.340 0.000 0.000 0.257 40 L C -2.191 174.690 176.870 0.018 0.000 0.923 40 L CA -0.437 54.459 54.840 0.092 0.000 0.936 40 L CB 1.659 43.747 42.059 0.049 0.000 1.482 40 L HN 0.029 nan 8.230 nan 0.000 0.432 41 F N 4.235 124.189 119.950 0.006 0.000 2.329 41 F HA 0.774 5.301 4.527 -0.000 0.000 0.362 41 F C 0.839 176.639 175.800 -0.000 0.000 1.113 41 F CA 0.132 58.135 58.000 0.005 0.000 1.212 41 F CB 0.955 39.954 39.000 -0.002 0.000 1.509 41 F HN 0.651 nan 8.300 nan 0.000 0.546 42 A N 0.902 123.779 122.820 0.094 0.000 2.247 42 A HA 0.819 5.139 4.320 0.000 0.000 0.313 42 A C 1.171 178.780 177.584 0.042 0.000 1.109 42 A CA 0.131 52.204 52.037 0.061 0.000 0.890 42 A CB 0.507 19.526 19.000 0.032 0.000 1.239 42 A HN 1.141 nan 8.150 nan 0.000 0.506 43 G N -2.064 106.749 108.800 0.021 0.000 2.278 43 G HA2 -0.226 3.734 3.960 0.000 0.000 0.210 43 G HA3 -0.226 3.734 3.960 0.000 0.000 0.210 43 G C 0.878 175.752 174.900 -0.043 0.000 1.000 43 G CA 1.137 46.237 45.100 0.001 0.000 0.635 43 G HN 1.389 nan 8.290 nan 0.000 0.495 44 T N -0.068 114.463 114.554 -0.039 0.000 2.978 44 T HA 0.335 4.685 4.350 0.000 0.000 0.262 44 T C 0.841 175.507 174.700 -0.057 0.000 1.063 44 T CA 1.600 63.657 62.100 -0.072 0.000 1.140 44 T CB 0.049 68.887 68.868 -0.050 0.000 0.886 44 T HN 0.960 nan 8.240 nan 0.000 0.470 45 K N 1.088 121.472 120.400 -0.027 0.000 2.556 45 K HA 0.466 4.786 4.320 0.000 0.000 0.274 45 K C -2.296 174.300 176.600 -0.006 0.000 0.966 45 K CA -0.939 55.337 56.287 -0.018 0.000 0.865 45 K CB 1.244 33.735 32.500 -0.015 0.000 1.444 45 K HN -0.178 nan 8.250 nan 0.000 0.433 46 D N 0.537 120.936 120.400 -0.003 0.000 2.414 46 D HA 0.474 5.114 4.640 0.000 0.000 0.242 46 D C -0.426 175.876 176.300 0.003 0.000 1.129 46 D CA 0.413 54.414 54.000 0.002 0.000 0.885 46 D CB 1.167 41.968 40.800 0.002 0.000 1.198 46 D HN 0.794 nan 8.370 nan 0.000 0.437 47 A N 1.611 124.434 122.820 0.005 0.000 2.586 47 A HA 0.683 5.003 4.320 0.000 0.000 0.290 47 A C -1.389 176.198 177.584 0.005 0.000 1.086 47 A CA -0.985 51.056 52.037 0.006 0.000 0.665 47 A CB 1.356 20.363 19.000 0.012 0.000 1.279 47 A HN 0.617 nan 8.150 nan 0.000 0.423 48 E N -0.616 119.586 120.200 0.004 0.000 2.449 48 E HA 0.835 5.185 4.350 0.000 0.000 0.278 48 E C -0.709 175.891 176.600 -0.000 0.000 0.992 48 E CA -0.763 55.636 56.400 -0.001 0.000 0.807 48 E CB 2.120 31.817 29.700 -0.004 0.000 1.350 48 E HN 1.912 nan 8.360 nan 0.000 0.462 49 A N 0.710 123.525 122.820 -0.008 0.000 2.540 49 A HA 0.674 4.994 4.320 0.000 0.000 0.297 49 A C -1.335 176.239 177.584 -0.016 0.000 1.056 49 A CA -0.763 51.271 52.037 -0.006 0.000 0.700 49 A CB 1.763 20.762 19.000 -0.001 0.000 1.280 49 A HN 0.631 nan 8.150 nan 0.000 0.398 50 S N 1.703 117.400 115.700 -0.005 0.000 2.557 50 S HA 0.843 5.313 4.470 0.000 0.000 0.291 50 S C -0.680 173.927 174.600 0.012 0.000 1.116 50 S CA -0.664 57.535 58.200 -0.003 0.000 0.992 50 S CB 1.436 64.640 63.200 0.005 0.000 1.028 50 S HN 1.772 nan 8.310 nan 0.000 0.484 51 L N -0.609 120.627 121.223 0.022 0.000 2.565 51 L HA 0.666 5.006 4.340 0.000 0.000 0.261 51 L C -0.790 176.122 176.870 0.070 0.000 0.932 51 L CA -0.955 53.909 54.840 0.040 0.000 0.878 51 L CB 1.790 43.870 42.059 0.035 0.000 1.333 51 L HN 0.626 nan 8.230 nan 0.000 0.409 52 T N 0.786 115.378 114.554 0.065 0.000 2.784 52 T HA 0.245 4.595 4.350 0.000 0.000 0.291 52 T C 1.184 175.930 174.700 0.077 0.000 0.942 52 T CA -0.357 61.789 62.100 0.076 0.000 1.161 52 T CB 1.032 69.933 68.868 0.055 0.000 0.885 52 T HN 0.549 nan 8.240 nan 0.000 0.534 53 I N 3.027 123.664 120.570 0.111 0.000 2.179 53 I HA -0.095 4.075 4.170 0.000 0.000 0.242 53 I C 2.657 178.792 176.117 0.030 0.000 1.088 53 I CA 1.473 62.834 61.300 0.102 0.000 1.357 53 I CB -0.762 37.334 38.000 0.159 0.000 1.051 53 I HN 0.855 nan 8.210 nan 0.000 0.409 54 A N -0.408 122.427 122.820 0.026 0.000 2.255 54 A HA -0.236 4.084 4.320 0.000 0.000 0.218 54 A C 1.786 179.358 177.584 -0.019 0.000 1.175 54 A CA 2.076 54.110 52.037 -0.005 0.000 0.682 54 A CB -1.065 17.948 19.000 0.022 0.000 0.784 54 A HN 0.670 nan 8.150 nan 0.000 0.482 55 N N -1.018 117.678 118.700 -0.007 0.000 2.187 55 N HA 0.258 4.998 4.740 0.000 0.000 0.212 55 N C -0.381 175.115 175.510 -0.023 0.000 1.152 55 N CA -0.318 52.724 53.050 -0.013 0.000 0.872 55 N CB 0.385 38.874 38.487 0.004 0.000 1.025 55 N HN 0.593 nan 8.380 nan 0.000 0.514 56 I N -1.648 118.901 120.570 -0.035 0.000 2.662 56 I HA 0.159 4.329 4.170 0.000 0.000 0.291 56 I C 1.425 177.505 176.117 -0.062 0.000 1.046 56 I CA -0.514 60.767 61.300 -0.033 0.000 1.361 56 I CB 0.675 38.667 38.000 -0.012 0.000 1.429 56 I HN -0.141 nan 8.210 nan 0.000 0.558 57 D N 2.609 122.987 120.400 -0.036 0.000 2.204 57 D HA -0.233 4.407 4.640 0.000 0.000 0.189 57 D C 1.963 178.222 176.300 -0.068 0.000 1.006 57 D CA 2.431 56.407 54.000 -0.038 0.000 0.855 57 D CB 0.126 40.919 40.800 -0.012 0.000 0.946 57 D HN 0.780 nan 8.370 nan 0.000 0.448 58 S N -0.427 115.225 115.700 -0.081 0.000 2.380 58 S HA -0.166 4.304 4.470 0.000 0.000 0.229 58 S C 2.244 176.685 174.600 -0.265 0.000 1.043 58 S CA 1.211 59.331 58.200 -0.134 0.000 1.038 58 S CB -0.367 62.769 63.200 -0.107 0.000 0.872 58 S HN 0.168 nan 8.310 nan 0.000 0.456 59 V N 1.802 121.515 119.914 -0.335 0.000 2.273 59 V HA -0.133 3.987 4.120 0.000 0.000 0.242 59 V C 2.732 178.726 176.094 -0.166 0.000 1.035 59 V CA 1.730 63.828 62.300 -0.335 0.000 1.013 59 V CB -1.187 30.450 31.823 -0.310 0.000 0.652 59 V HN 0.683 nan 8.190 nan 0.000 0.452 60 S N 1.460 117.090 115.700 -0.118 0.000 2.381 60 S HA -0.358 4.112 4.470 0.000 0.000 0.230 60 S C 2.130 176.695 174.600 -0.057 0.000 1.052 60 S CA 3.087 61.243 58.200 -0.073 0.000 1.068 60 S CB -0.966 62.198 63.200 -0.059 0.000 0.918 60 S HN 0.810 nan 8.310 nan 0.000 0.448 61 T N 0.283 114.808 114.554 -0.050 0.000 2.851 61 T HA 0.168 4.518 4.350 0.000 0.000 0.262 61 T C 2.012 176.735 174.700 0.038 0.000 1.043 61 T CA 1.050 63.144 62.100 -0.011 0.000 1.140 61 T CB -0.697 68.173 68.868 0.003 0.000 0.872 61 T HN 0.409 nan 8.240 nan 0.000 0.446 62 L N 1.956 123.183 121.223 0.007 0.000 2.083 62 L HA -0.050 4.290 4.340 0.000 0.000 0.209 62 L C 3.204 180.142 176.870 0.113 0.000 1.083 62 L CA 1.971 56.837 54.840 0.044 0.000 0.752 62 L CB -1.381 40.652 42.059 -0.043 0.000 0.899 62 L HN 0.584 nan 8.230 nan 0.000 0.433 63 T N -4.746 109.849 114.554 0.069 0.000 3.067 63 T HA -0.034 4.316 4.350 0.000 0.000 0.261 63 T C 1.020 175.846 174.700 0.211 0.000 1.110 63 T CA 0.023 62.213 62.100 0.150 0.000 1.113 63 T CB -0.617 68.277 68.868 0.043 0.000 0.917 63 T HN 0.102 nan 8.240 nan 0.000 0.499 64 T N 2.445 117.038 114.554 0.065 0.000 2.923 64 T HA 0.178 4.528 4.350 0.000 0.000 0.304 64 T C 0.147 174.793 174.700 -0.089 0.000 1.044 64 T CA 0.727 62.719 62.100 -0.181 0.000 1.141 64 T CB -0.566 68.093 68.868 -0.350 0.000 1.023 64 T HN 0.517 nan 8.240 nan 0.000 0.533 65 F N -0.838 119.091 119.950 -0.035 0.000 2.397 65 F HA -0.196 4.331 4.527 -0.000 0.000 0.438 65 F C 0.023 175.519 175.800 -0.506 0.000 0.555 65 F CA 0.320 58.168 58.000 -0.253 0.000 1.561 65 F CB -1.707 37.081 39.000 -0.352 0.000 2.188 65 F HN 0.547 nan 8.300 nan 0.000 0.267 66 Y N -0.122 120.259 120.300 0.136 0.000 2.485 66 Y HA 0.574 5.124 4.550 0.000 0.000 0.345 66 Y C 1.170 177.096 175.900 0.042 0.000 0.998 66 Y CA -1.416 56.757 58.100 0.121 0.000 1.059 66 Y CB 1.002 39.545 38.460 0.138 0.000 1.234 66 Y HN -0.233 nan 8.280 nan 0.000 0.461 67 R N 0.172 120.767 120.500 0.158 0.000 2.140 67 R HA 0.127 4.467 4.340 0.000 0.000 0.213 67 R C -0.438 175.682 176.300 -0.300 0.000 1.059 67 R CA 0.627 56.655 56.100 -0.120 0.000 1.000 67 R CB 0.156 30.319 30.300 -0.228 0.000 0.910 67 R HN 0.628 nan 8.270 nan 0.000 0.455 68 H N -0.659 118.583 119.070 0.287 0.000 2.768 68 H HA 0.659 5.215 4.556 -0.000 0.000 0.371 68 H C -0.978 174.385 175.328 0.058 0.000 1.151 68 H CA -0.894 55.275 56.048 0.201 0.000 1.165 68 H CB 2.426 32.378 29.762 0.317 0.000 1.722 68 H HN 0.082 nan 8.280 nan 0.000 0.543 69 A N 1.911 124.795 122.820 0.106 0.000 2.511 69 A HA 0.412 4.732 4.320 0.000 0.000 0.292 69 A C -0.893 176.677 177.584 -0.023 0.000 1.045 69 A CA -0.514 51.513 52.037 -0.017 0.000 0.870 69 A CB 1.403 20.390 19.000 -0.022 0.000 1.361 69 A HN 0.516 nan 8.150 nan 0.000 0.396 70 S N 0.648 116.309 115.700 -0.064 0.000 2.745 70 S HA 0.774 5.244 4.470 0.000 0.000 0.292 70 S C -0.284 174.286 174.600 -0.050 0.000 1.133 70 S CA -0.495 57.668 58.200 -0.061 0.000 0.998 70 S CB 0.949 64.102 63.200 -0.078 0.000 1.087 70 S HN 0.621 nan 8.310 nan 0.000 0.551 71 L N 2.194 123.390 121.223 -0.045 0.000 2.262 71 L HA 0.358 4.698 4.340 0.000 0.000 0.288 71 L C 0.826 177.684 176.870 -0.019 0.000 1.035 71 L CA -0.214 54.616 54.840 -0.018 0.000 0.820 71 L CB 1.300 43.343 42.059 -0.025 0.000 1.204 71 L HN 0.694 nan 8.230 nan 0.000 0.424 72 E N 1.374 121.576 120.200 0.003 0.000 2.107 72 E HA -0.043 4.307 4.350 0.000 0.000 0.191 72 E C -0.091 176.517 176.600 0.015 0.000 0.982 72 E CA 0.607 57.009 56.400 0.003 0.000 0.809 72 E CB 0.428 30.137 29.700 0.014 0.000 0.756 72 E HN 0.631 nan 8.360 nan 0.000 0.459 73 S N -0.984 114.738 115.700 0.036 0.000 2.537 73 S HA 0.596 5.066 4.470 0.000 0.000 0.271 73 S C -1.402 173.223 174.600 0.041 0.000 1.148 73 S CA -1.139 57.104 58.200 0.072 0.000 0.868 73 S CB 1.762 65.060 63.200 0.164 0.000 1.115 73 S HN 0.107 nan 8.310 nan 0.000 0.461 74 L N 1.746 122.995 121.223 0.043 0.000 2.549 74 L HA 0.962 5.302 4.340 0.000 0.000 0.259 74 L C -2.024 174.866 176.870 0.034 0.000 0.934 74 L CA -0.019 54.754 54.840 -0.112 0.000 0.865 74 L CB 1.557 43.492 42.059 -0.208 0.000 1.352 74 L HN 1.138 nan 8.230 nan 0.000 0.410 75 W N 3.757 125.051 121.300 -0.010 0.000 2.959 75 W HA 0.784 5.444 4.660 0.000 0.000 0.358 75 W C -2.235 174.484 176.519 0.334 0.000 1.228 75 W CA -1.194 56.259 57.345 0.181 0.000 1.183 75 W CB 0.771 30.273 29.460 0.071 0.000 1.467 75 W HN 0.516 nan 8.180 nan 0.000 0.578 76 V N 1.599 121.873 119.914 0.599 0.000 2.735 76 V HA 0.837 4.957 4.120 0.000 0.000 0.310 76 V C -1.054 175.212 176.094 0.285 0.000 1.061 76 V CA -0.430 62.042 62.300 0.287 0.000 0.913 76 V CB 2.074 33.963 31.823 0.110 0.000 1.005 76 V HN 0.734 nan 8.190 nan 0.000 0.428 77 T N 7.478 122.121 114.554 0.148 0.000 2.829 77 T HA 0.615 4.965 4.350 0.000 0.000 0.280 77 T C -0.424 174.144 174.700 -0.221 0.000 0.999 77 T CA -0.286 61.786 62.100 -0.046 0.000 0.983 77 T CB 1.384 70.179 68.868 -0.122 0.000 0.968 77 T HN 0.572 nan 8.240 nan 0.000 0.446 78 I N 3.227 123.600 120.570 -0.329 0.000 2.330 78 I HA 0.300 4.470 4.170 0.000 0.000 0.289 78 I C -0.544 175.362 176.117 -0.353 0.000 1.001 78 I CA -0.760 60.392 61.300 -0.246 0.000 1.193 78 I CB 0.852 38.723 38.000 -0.215 0.000 1.345 78 I HN 0.667 nan 8.210 nan 0.000 0.461 79 H N 6.304 125.325 119.070 -0.082 0.000 2.581 79 H HA 0.347 4.903 4.556 -0.000 0.000 0.308 79 H C -2.473 172.818 175.328 -0.061 0.000 1.040 79 H CA -1.974 54.033 56.048 -0.068 0.000 1.231 79 H CB 0.782 30.500 29.762 -0.074 0.000 1.396 79 H HN 0.321 nan 8.280 nan 0.000 0.467 80 P HA 0.052 nan 4.420 nan 0.000 0.275 80 P C 0.344 177.673 177.300 0.048 0.000 1.227 80 P CA -0.232 62.885 63.100 0.028 0.000 0.781 80 P CB 1.226 32.930 31.700 0.007 0.000 0.906 81 T N 1.092 115.675 114.554 0.049 0.000 2.893 81 T HA 0.315 4.665 4.350 0.000 0.000 0.281 81 T C 1.246 175.981 174.700 0.059 0.000 1.027 81 T CA -0.791 61.341 62.100 0.054 0.000 0.953 81 T CB 0.090 68.994 68.868 0.061 0.000 1.434 81 T HN 0.394 nan 8.240 nan 0.000 0.597 82 L N 0.078 121.339 121.223 0.063 0.000 2.599 82 L HA 0.306 4.646 4.340 0.000 0.000 0.230 82 L C 1.592 178.515 176.870 0.089 0.000 1.141 82 L CA 0.580 55.458 54.840 0.063 0.000 0.877 82 L CB -0.118 41.975 42.059 0.056 0.000 1.009 82 L HN 0.348 nan 8.230 nan 0.000 0.447 83 Q N 0.610 120.480 119.800 0.116 0.000 2.352 83 Q HA 0.248 4.588 4.340 0.000 0.000 0.212 83 Q C 2.266 178.398 176.000 0.221 0.000 0.888 83 Q CA 0.869 56.792 55.803 0.200 0.000 0.934 83 Q CB 0.718 29.567 28.738 0.185 0.000 1.093 83 Q HN 0.654 nan 8.270 nan 0.000 0.523 84 A N 2.178 125.078 122.820 0.133 0.000 1.940 84 A HA -0.123 4.197 4.320 0.000 0.000 0.219 84 A C -0.563 177.074 177.584 0.088 0.000 1.176 84 A CA 1.262 53.365 52.037 0.111 0.000 0.631 84 A CB -1.222 17.818 19.000 0.067 0.000 0.814 84 A HN 0.250 nan 8.150 nan 0.000 0.446 85 P HA -0.022 nan 4.420 nan 0.000 0.215 85 P C 1.626 178.904 177.300 -0.036 0.000 1.157 85 P CA 1.805 64.912 63.100 0.012 0.000 0.859 85 P CB -0.168 31.533 31.700 0.003 0.000 0.786 86 A N -1.806 120.971 122.820 -0.073 0.000 2.067 86 A HA -0.018 4.302 4.320 0.000 0.000 0.219 86 A C 0.688 177.937 177.584 -0.559 0.000 1.158 86 A CA 0.996 52.845 52.037 -0.312 0.000 0.661 86 A CB -1.171 17.614 19.000 -0.359 0.000 0.801 86 A HN 0.178 nan 8.150 nan 0.000 0.452 87 F N -0.366 119.593 119.950 0.013 0.000 2.769 87 F HA 0.324 4.851 4.527 0.000 0.000 0.358 87 F C -2.728 173.081 175.800 0.016 0.000 1.285 87 F CA -2.383 55.626 58.000 0.015 0.000 1.199 87 F CB 1.345 40.355 39.000 0.017 0.000 1.558 87 F HN -0.092 nan 8.300 nan 0.000 0.583 88 P HA 0.058 nan 4.420 nan 0.000 0.262 88 P C -0.270 177.094 177.300 0.107 0.000 1.182 88 P CA 0.542 63.700 63.100 0.097 0.000 0.761 88 P CB 0.751 32.486 31.700 0.058 0.000 0.795 89 T N 2.076 116.683 114.554 0.088 0.000 2.887 89 T HA 0.427 4.777 4.350 0.000 0.000 0.288 89 T C -0.243 174.497 174.700 0.067 0.000 1.021 89 T CA -0.500 61.645 62.100 0.075 0.000 1.000 89 T CB 1.153 70.061 68.868 0.067 0.000 1.034 89 T HN 0.100 nan 8.240 nan 0.000 0.467 90 T N 2.475 117.062 114.554 0.055 0.000 2.767 90 T HA 0.576 4.926 4.350 0.000 0.000 0.288 90 T C -0.392 174.342 174.700 0.057 0.000 0.963 90 T CA -0.444 61.688 62.100 0.052 0.000 1.019 90 T CB 0.554 69.437 68.868 0.026 0.000 0.923 90 T HN 0.368 nan 8.240 nan 0.000 0.468 91 V N 2.548 122.520 119.914 0.097 0.000 2.588 91 V HA 0.811 4.931 4.120 0.000 0.000 0.304 91 V C 0.513 176.678 176.094 0.118 0.000 1.042 91 V CA -0.947 61.422 62.300 0.114 0.000 0.877 91 V CB 2.017 33.932 31.823 0.153 0.000 0.996 91 V HN 0.977 nan 8.190 nan 0.000 0.425 92 G N 2.408 111.234 108.800 0.043 0.000 2.416 92 G HA2 0.713 4.673 3.960 0.000 0.000 0.329 92 G HA3 0.713 4.673 3.960 0.000 0.000 0.329 92 G C -1.365 173.536 174.900 0.002 0.000 1.173 92 G CA -0.627 44.460 45.100 -0.021 0.000 0.929 92 G HN 0.614 nan 8.290 nan 0.000 0.475 93 V N 0.141 120.046 119.914 -0.015 0.000 2.808 93 V HA 0.669 4.788 4.120 0.000 0.000 0.308 93 V C -0.859 175.171 176.094 -0.107 0.000 1.099 93 V CA -0.748 61.521 62.300 -0.052 0.000 0.920 93 V CB 1.833 33.689 31.823 0.055 0.000 1.014 93 V HN 0.993 nan 8.190 nan 0.000 0.425 94 C N 4.237 123.417 119.300 -0.199 0.000 2.871 94 C HA 0.565 5.025 4.460 0.000 0.000 0.378 94 C C -1.525 173.376 174.990 -0.149 0.000 1.052 94 C CA -0.874 58.066 59.018 -0.129 0.000 1.250 94 C CB 0.779 28.492 27.740 -0.045 0.000 1.689 94 C HN 0.977 nan 8.230 nan 0.000 0.506 95 W N 4.238 125.568 121.300 0.050 0.000 2.365 95 W HA 0.672 5.332 4.660 0.000 0.000 0.316 95 W C 0.050 176.600 176.519 0.051 0.000 1.164 95 W CA -0.352 57.025 57.345 0.052 0.000 1.204 95 W CB 1.472 30.966 29.460 0.058 0.000 1.213 95 W HN 0.540 nan 8.180 nan 0.000 0.539 96 V N 5.550 125.664 119.914 0.333 0.000 3.077 96 V HA 0.407 4.527 4.120 0.000 0.000 0.299 96 V C -2.252 173.945 176.094 0.170 0.000 1.276 96 V CA -2.454 59.968 62.300 0.202 0.000 0.993 96 V CB 2.862 34.767 31.823 0.136 0.000 1.076 96 V HN 0.255 nan 8.190 nan 0.000 0.434 97 P HA 0.199 nan 4.420 nan 0.000 0.271 97 P C 0.566 177.919 177.300 0.089 0.000 1.216 97 P CA 0.430 63.587 63.100 0.096 0.000 0.771 97 P CB 1.291 33.034 31.700 0.072 0.000 0.864 98 A N 4.389 127.260 122.820 0.086 0.000 1.969 98 A HA -0.299 4.021 4.320 0.000 0.000 0.223 98 A C 1.986 179.608 177.584 0.064 0.000 1.218 98 A CA 2.463 54.546 52.037 0.076 0.000 0.667 98 A CB -1.499 17.545 19.000 0.074 0.000 0.826 98 A HN 0.737 nan 8.150 nan 0.000 0.472 99 Q N -0.644 119.193 119.800 0.062 0.000 2.436 99 Q HA 0.087 4.427 4.340 0.000 0.000 0.209 99 Q C 0.873 176.902 176.000 0.048 0.000 0.965 99 Q CA 0.825 56.659 55.803 0.052 0.000 0.910 99 Q CB -0.396 28.373 28.738 0.052 0.000 0.980 99 Q HN 0.433 nan 8.270 nan 0.000 0.491 100 S N 2.928 118.661 115.700 0.054 0.000 2.481 100 S HA 0.150 4.620 4.470 0.000 0.000 0.276 100 S C -1.707 172.919 174.600 0.044 0.000 1.247 100 S CA -1.521 56.710 58.200 0.051 0.000 1.053 100 S CB 0.903 64.140 63.200 0.062 0.000 0.925 100 S HN 0.179 nan 8.310 nan 0.000 0.491 101 P HA 0.075 nan 4.420 nan 0.000 0.253 101 P C -0.063 177.253 177.300 0.027 0.000 1.281 101 P CA -0.012 63.105 63.100 0.029 0.000 0.792 101 P CB -0.362 31.353 31.700 0.024 0.000 1.193 102 V N -0.733 119.200 119.914 0.031 0.000 2.811 102 V HA 0.335 4.455 4.120 0.000 0.000 0.302 102 V C 0.906 177.011 176.094 0.019 0.000 1.063 102 V CA -0.222 62.093 62.300 0.026 0.000 1.088 102 V CB 0.510 32.351 31.823 0.031 0.000 0.982 102 V HN 0.143 nan 8.190 nan 0.000 0.485 103 T N 2.043 116.604 114.554 0.012 0.000 2.918 103 T HA 0.497 4.847 4.350 0.000 0.000 0.286 103 T C -1.885 172.814 174.700 -0.001 0.000 1.026 103 T CA -2.063 60.041 62.100 0.006 0.000 1.031 103 T CB 1.952 70.823 68.868 0.006 0.000 1.046 103 T HN 0.502 nan 8.240 nan 0.000 0.479 104 P HA -0.105 nan 4.420 nan 0.000 0.217 104 P C 1.439 178.730 177.300 -0.015 0.000 1.148 104 P CA 1.409 64.499 63.100 -0.016 0.000 0.834 104 P CB -0.192 31.497 31.700 -0.018 0.000 0.783 105 T N -0.215 114.334 114.554 -0.009 0.000 2.737 105 T HA -0.204 4.146 4.350 0.000 0.000 0.269 105 T C 1.285 175.979 174.700 -0.010 0.000 1.040 105 T CA 1.248 63.343 62.100 -0.009 0.000 1.142 105 T CB -0.712 68.153 68.868 -0.004 0.000 0.861 105 T HN 0.446 nan 8.240 nan 0.000 0.456 106 Q N 0.529 120.325 119.800 -0.007 0.000 2.286 106 Q HA 0.371 4.711 4.340 0.000 0.000 0.281 106 Q C 1.238 177.233 176.000 -0.008 0.000 0.897 106 Q CA -0.178 55.622 55.803 -0.005 0.000 1.023 106 Q CB -0.367 28.373 28.738 0.004 0.000 1.151 106 Q HN 0.438 nan 8.270 nan 0.000 0.445 107 I N 1.306 121.863 120.570 -0.021 0.000 2.226 107 I HA -0.238 3.932 4.170 0.000 0.000 0.245 107 I C 1.916 178.011 176.117 -0.037 0.000 1.100 107 I CA 1.784 63.066 61.300 -0.031 0.000 1.374 107 I CB -0.230 37.739 38.000 -0.052 0.000 1.057 107 I HN 0.356 nan 8.210 nan 0.000 0.413 108 T N -1.457 113.072 114.554 -0.042 0.000 3.051 108 T HA -0.068 4.282 4.350 0.000 0.000 0.269 108 T C 1.581 176.269 174.700 -0.020 0.000 1.127 108 T CA 0.652 62.725 62.100 -0.045 0.000 1.107 108 T CB -0.166 68.673 68.868 -0.048 0.000 0.898 108 T HN 0.351 nan 8.240 nan 0.000 0.517 109 K N 0.989 121.386 120.400 -0.004 0.000 2.379 109 K HA 0.127 4.447 4.320 0.000 0.000 0.194 109 K C 0.304 176.925 176.600 0.035 0.000 1.031 109 K CA 0.263 56.558 56.287 0.013 0.000 1.037 109 K CB 0.343 32.850 32.500 0.012 0.000 0.824 109 K HN 0.281 nan 8.250 nan 0.000 0.516 110 T N 1.141 115.715 114.554 0.033 0.000 2.889 110 T HA 0.034 4.384 4.350 0.000 0.000 0.291 110 T C 0.539 175.296 174.700 0.095 0.000 0.995 110 T CA -0.411 61.730 62.100 0.069 0.000 1.092 110 T CB 0.841 69.742 68.868 0.055 0.000 0.954 110 T HN 0.078 nan 8.240 nan 0.000 0.506 111 Y N 3.740 124.047 120.300 0.013 0.000 1.956 111 Y HA -0.249 4.301 4.550 0.000 0.000 0.258 111 Y C 2.415 178.326 175.900 0.019 0.000 1.152 111 Y CA 2.482 60.591 58.100 0.015 0.000 1.093 111 Y CB -0.975 37.498 38.460 0.022 0.000 0.945 111 Y HN 0.745 nan 8.280 nan 0.000 0.488 112 G N -0.412 108.267 108.800 -0.202 0.000 2.471 112 G HA2 -0.050 3.910 3.960 0.000 0.000 0.219 112 G HA3 -0.050 3.910 3.960 0.000 0.000 0.219 112 G C 0.988 175.784 174.900 -0.174 0.000 1.125 112 G CA 0.378 45.296 45.100 -0.303 0.000 0.775 112 G HN 0.792 nan 8.290 nan 0.000 0.548 113 G N -0.352 108.388 108.800 -0.100 0.000 2.228 113 G HA2 0.211 4.171 3.960 0.000 0.000 0.242 113 G HA3 0.211 4.171 3.960 0.000 0.000 0.242 113 G C -0.213 174.595 174.900 -0.153 0.000 0.987 113 G CA 0.135 45.177 45.100 -0.096 0.000 0.893 113 G HN 0.480 nan 8.290 nan 0.000 0.418 114 Q N 0.154 119.842 119.800 -0.187 0.000 2.451 114 Q HA 0.655 4.995 4.340 0.000 0.000 0.281 114 Q C -0.843 174.821 176.000 -0.560 0.000 1.099 114 Q CA -0.949 54.633 55.803 -0.368 0.000 0.806 114 Q CB 2.110 30.652 28.738 -0.327 0.000 1.419 114 Q HN 0.414 nan 8.270 nan 0.000 0.427 115 I N 2.766 122.836 120.570 -0.833 0.000 2.571 115 I HA 0.422 4.592 4.170 0.000 0.000 0.289 115 I C -1.415 174.211 176.117 -0.819 0.000 1.115 115 I CA -0.374 60.520 61.300 -0.677 0.000 1.045 115 I CB 1.296 39.113 38.000 -0.306 0.000 1.238 115 I HN 0.560 nan 8.210 nan 0.000 0.424 116 F N 4.509 124.442 119.950 -0.028 0.000 2.563 116 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 116 F C 0.274 176.064 175.800 -0.015 0.000 1.076 116 F CA -0.922 57.065 58.000 -0.023 0.000 0.921 116 F CB 1.400 40.384 39.000 -0.027 0.000 1.209 116 F HN 0.323 nan 8.300 nan 0.000 0.462 117 C N 4.728 124.139 119.300 0.184 0.000 2.307 117 C HA 0.695 5.155 4.460 0.000 0.000 0.340 117 C C -0.341 174.711 174.990 0.103 0.000 1.275 117 C CA -0.556 58.527 59.018 0.108 0.000 1.811 117 C CB -0.885 26.895 27.740 0.067 0.000 2.372 117 C HN 0.570 nan 8.230 nan 0.000 0.531 118 I N 6.985 127.604 120.570 0.081 0.000 2.328 118 I HA 0.522 4.692 4.170 0.000 0.000 0.287 118 I C 0.962 177.107 176.117 0.048 0.000 1.012 118 I CA 0.784 62.116 61.300 0.053 0.000 1.195 118 I CB 0.089 38.114 38.000 0.043 0.000 1.350 118 I HN 1.152 nan 8.210 nan 0.000 0.464 119 G N 4.499 113.319 108.800 0.033 0.000 2.828 119 G HA2 0.157 4.117 3.960 0.000 0.000 0.463 119 G HA3 0.157 4.117 3.960 0.000 0.000 0.463 119 G C 0.572 175.488 174.900 0.026 0.000 1.394 119 G CA -0.059 45.059 45.100 0.030 0.000 0.862 119 G HN 1.495 nan 8.290 nan 0.000 0.540 120 G N -1.959 106.848 108.800 0.012 0.000 2.253 120 G HA2 0.371 4.331 3.960 0.000 0.000 0.251 120 G HA3 0.371 4.331 3.960 0.000 0.000 0.251 120 G C 0.903 175.801 174.900 -0.004 0.000 0.998 120 G CA 1.467 46.566 45.100 -0.001 0.000 0.621 120 G HN 2.886 nan 8.290 nan 0.000 0.524 121 A N -0.487 122.334 122.820 0.002 0.000 2.609 121 A HA 0.793 5.113 4.320 0.000 0.000 0.291 121 A C 0.321 177.906 177.584 0.001 0.000 1.096 121 A CA -0.278 51.760 52.037 0.001 0.000 0.684 121 A CB 0.588 19.591 19.000 0.004 0.000 1.282 121 A HN 1.866 nan 8.150 nan 0.000 0.412 122 I N -1.038 119.532 120.570 -0.001 0.000 3.076 122 I HA 0.218 4.388 4.170 0.000 0.000 0.321 122 I C 0.417 176.534 176.117 -0.000 0.000 1.216 122 I CA 0.896 62.195 61.300 -0.002 0.000 1.460 122 I CB -0.126 37.873 38.000 -0.002 0.000 1.313 122 I HN 0.964 nan 8.210 nan 0.000 0.546 123 Q N 4.746 124.544 119.800 -0.003 0.000 2.417 123 Q HA -0.199 4.141 4.340 0.000 0.000 0.362 123 Q C -0.022 175.976 176.000 -0.003 0.000 1.384 123 Q CA 1.425 57.225 55.803 -0.006 0.000 1.017 123 Q CB -1.237 27.497 28.738 -0.006 0.000 1.157 123 Q HN 1.193 nan 8.270 nan 0.000 0.313 124 T N -1.200 113.351 114.554 -0.005 0.000 3.123 124 T HA 0.213 4.563 4.350 0.000 0.000 0.266 124 T C 1.073 175.765 174.700 -0.014 0.000 0.873 124 T CA 0.341 62.439 62.100 -0.003 0.000 0.854 124 T CB -0.164 68.710 68.868 0.011 0.000 1.254 124 T HN 0.329 nan 8.240 nan 0.000 0.570 125 L N 1.450 122.666 121.223 -0.013 0.000 2.592 125 L HA 0.389 4.729 4.340 0.000 0.000 0.227 125 L C 0.742 177.595 176.870 -0.027 0.000 1.127 125 L CA -0.195 54.637 54.840 -0.014 0.000 0.884 125 L CB -0.078 41.980 42.059 -0.001 0.000 1.065 125 L HN 0.077 nan 8.230 nan 0.000 0.457 126 S N 1.479 117.154 115.700 -0.041 0.000 2.564 126 S HA 0.216 4.686 4.470 0.000 0.000 0.278 126 S C -2.103 172.444 174.600 -0.089 0.000 1.333 126 S CA -0.909 57.259 58.200 -0.054 0.000 1.048 126 S CB 0.684 63.850 63.200 -0.057 0.000 0.900 126 S HN 0.022 nan 8.310 nan 0.000 0.505 127 P HA 0.143 nan 4.420 nan 0.000 0.271 127 P C -0.923 176.248 177.300 -0.214 0.000 1.220 127 P CA -0.541 62.452 63.100 -0.178 0.000 0.768 127 P CB 0.399 31.989 31.700 -0.183 0.000 0.848 128 L N 4.865 125.925 121.223 -0.272 0.000 2.334 128 L HA 0.433 4.773 4.340 0.000 0.000 0.277 128 L C 0.220 176.945 176.870 -0.242 0.000 1.075 128 L CA -0.469 54.190 54.840 -0.301 0.000 0.804 128 L CB 0.324 42.099 42.059 -0.473 0.000 1.174 128 L HN 0.293 nan 8.230 nan 0.000 0.438 129 I N 4.598 125.056 120.570 -0.187 0.000 2.499 129 I HA 0.326 4.496 4.170 0.000 0.000 0.288 129 I C -0.804 175.322 176.117 0.014 0.000 1.048 129 I CA -0.619 60.638 61.300 -0.072 0.000 1.062 129 I CB 1.980 39.891 38.000 -0.148 0.000 1.238 129 I HN 0.095 nan 8.210 nan 0.000 0.426 130 V N 6.046 126.064 119.914 0.172 0.000 2.304 130 V HA 0.292 4.412 4.120 0.000 0.000 0.278 130 V C 0.472 176.873 176.094 0.511 0.000 1.018 130 V CA -0.960 61.518 62.300 0.296 0.000 0.814 130 V CB 1.285 33.290 31.823 0.303 0.000 1.021 130 V HN 0.615 nan 8.190 nan 0.000 0.440 131 K N 2.119 122.697 120.400 0.296 0.000 2.382 131 K HA 0.199 4.519 4.320 0.000 0.000 0.275 131 K C 0.133 176.782 176.600 0.082 0.000 1.009 131 K CA -0.127 56.297 56.287 0.229 0.000 0.970 131 K CB 1.082 33.622 32.500 0.066 0.000 0.934 131 K HN 0.776 nan 8.250 nan 0.000 0.479 132 C N 5.003 124.084 119.300 -0.364 0.000 2.452 132 C HA 0.335 4.795 4.460 0.000 0.000 0.379 132 C C -2.185 172.525 174.990 -0.468 0.000 1.275 132 C CA -1.731 56.572 59.018 -1.192 0.000 2.056 132 C CB -0.216 26.307 27.740 -2.029 0.000 2.506 132 C HN 0.514 nan 8.230 nan 0.000 0.560 133 P HA 0.135 nan 4.420 nan 0.000 0.232 133 P C 0.780 178.006 177.300 -0.124 0.000 1.814 133 P CA -0.163 62.863 63.100 -0.124 0.000 1.085 133 P CB -0.011 31.675 31.700 -0.023 0.000 1.901 134 L N 0.888 122.019 121.223 -0.153 0.000 2.351 134 L HA -0.162 4.178 4.340 0.000 0.000 0.220 134 L C 1.718 178.543 176.870 -0.075 0.000 1.127 134 L CA 1.656 56.423 54.840 -0.123 0.000 0.786 134 L CB -1.808 40.182 42.059 -0.116 0.000 0.914 134 L HN 0.212 nan 8.230 nan 0.000 0.443 135 E N 0.591 120.757 120.200 -0.057 0.000 2.130 135 E HA -0.204 4.146 4.350 0.000 0.000 0.196 135 E C 1.752 178.338 176.600 -0.024 0.000 0.998 135 E CA 1.411 57.791 56.400 -0.034 0.000 0.806 135 E CB -0.223 29.465 29.700 -0.020 0.000 0.738 135 E HN 0.654 nan 8.360 nan 0.000 0.459 136 M N -1.490 118.099 119.600 -0.017 0.000 2.869 136 M HA 0.393 4.873 4.480 0.000 0.000 0.353 136 M C -0.600 175.700 176.300 -0.001 0.000 1.224 136 M CA -0.057 55.243 55.300 0.001 0.000 0.917 136 M CB 0.634 33.252 32.600 0.029 0.000 1.322 136 M HN -0.146 nan 8.290 nan 0.000 0.516 137 M N 0.137 119.720 119.600 -0.028 0.000 3.053 137 M HA 0.462 4.942 4.480 0.000 0.000 0.281 137 M C -1.010 175.255 176.300 -0.058 0.000 1.304 137 M CA -0.439 54.843 55.300 -0.030 0.000 0.767 137 M CB 1.788 34.358 32.600 -0.049 0.000 1.730 137 M HN 0.113 nan 8.290 nan 0.000 0.437 138 Q N 2.644 122.403 119.800 -0.068 0.000 2.509 138 Q HA 0.305 4.645 4.340 0.000 0.000 0.236 138 Q C -1.899 174.013 176.000 -0.146 0.000 1.073 138 Q CA -1.680 54.044 55.803 -0.132 0.000 0.867 138 Q CB 1.159 29.823 28.738 -0.123 0.000 1.181 138 Q HN 0.257 nan 8.270 nan 0.000 0.526 139 P HA -0.157 nan 4.420 nan 0.000 0.218 139 P C -0.151 177.074 177.300 -0.125 0.000 1.148 139 P CA 0.970 63.996 63.100 -0.124 0.000 0.822 139 P CB 0.290 31.924 31.700 -0.109 0.000 0.784 140 R N 0.603 120.981 120.500 -0.203 0.000 2.449 140 R HA 0.149 4.489 4.340 0.000 0.000 0.296 140 R C 1.171 177.449 176.300 -0.037 0.000 1.047 140 R CA 0.007 56.020 56.100 -0.145 0.000 1.018 140 R CB 0.671 30.808 30.300 -0.272 0.000 0.962 140 R HN 0.068 nan 8.270 nan 0.000 0.428 141 V N -0.429 119.498 119.914 0.022 0.000 3.477 141 V HA 0.309 4.429 4.120 0.000 0.000 0.297 141 V C 0.170 176.304 176.094 0.067 0.000 1.433 141 V CA 0.193 62.518 62.300 0.042 0.000 1.052 141 V CB -0.059 31.759 31.823 -0.008 0.000 0.895 141 V HN 0.645 nan 8.190 nan 0.000 0.438 142 K N 0.287 120.747 120.400 0.099 0.000 2.589 142 K HA 0.591 4.911 4.320 0.000 0.000 0.253 142 K C -1.817 174.868 176.600 0.141 0.000 0.974 142 K CA -0.162 56.177 56.287 0.086 0.000 0.835 142 K CB 2.060 34.588 32.500 0.046 0.000 1.272 142 K HN 0.325 nan 8.250 nan 0.000 0.444 143 D N 0.209 120.687 120.400 0.129 0.000 2.825 143 D HA 0.298 4.938 4.640 0.000 0.000 0.327 143 D C 0.069 176.384 176.300 0.025 0.000 1.277 143 D CA -0.442 53.672 54.000 0.189 0.000 0.950 143 D CB 1.960 43.022 40.800 0.437 0.000 1.438 143 D HN 0.240 nan 8.370 nan 0.000 0.526 144 S N -0.633 115.125 115.700 0.096 0.000 2.537 144 S HA 0.114 4.584 4.470 0.000 0.000 0.240 144 S C 0.430 175.008 174.600 -0.036 0.000 0.981 144 S CA 0.444 58.666 58.200 0.036 0.000 0.948 144 S CB -0.240 63.041 63.200 0.136 0.000 0.759 144 S HN 0.330 nan 8.310 nan 0.000 0.531 145 I N 0.546 121.054 120.570 -0.102 0.000 3.004 145 I HA 0.278 4.448 4.170 0.000 0.000 0.305 145 I C -1.628 174.310 176.117 -0.299 0.000 1.312 145 I CA -1.174 59.999 61.300 -0.210 0.000 0.992 145 I CB 1.775 39.600 38.000 -0.292 0.000 1.282 145 I HN -0.044 nan 8.210 nan 0.000 0.449 146 Q N 4.286 123.946 119.800 -0.233 0.000 2.256 146 Q HA 0.474 4.814 4.340 0.000 0.000 0.254 146 Q C -1.610 174.264 176.000 -0.211 0.000 0.916 146 Q CA -0.472 55.247 55.803 -0.141 0.000 0.932 146 Q CB 1.179 29.888 28.738 -0.048 0.000 1.207 146 Q HN 0.487 nan 8.270 nan 0.000 0.426 147 Y N 0.848 121.160 120.300 0.019 0.000 2.458 147 Y HA 0.236 4.786 4.550 0.000 0.000 0.322 147 Y C 0.639 176.551 175.900 0.020 0.000 1.259 147 Y CA -0.925 57.188 58.100 0.021 0.000 1.302 147 Y CB 0.926 39.400 38.460 0.023 0.000 1.314 147 Y HN 0.496 nan 8.280 nan 0.000 0.509 148 L N -0.848 120.494 121.223 0.198 0.000 2.959 148 L HA 0.342 4.682 4.340 0.000 0.000 0.259 148 L C -0.286 176.645 176.870 0.101 0.000 1.185 148 L CA -0.118 54.791 54.840 0.116 0.000 0.998 148 L CB -0.111 41.994 42.059 0.077 0.000 1.337 148 L HN 0.465 nan 8.230 nan 0.000 0.555 149 D N -1.618 118.848 120.400 0.110 0.000 2.571 149 D HA 0.146 4.786 4.640 0.000 0.000 0.239 149 D C 0.320 176.649 176.300 0.048 0.000 1.267 149 D CA -0.126 53.916 54.000 0.070 0.000 0.823 149 D CB -0.198 40.634 40.800 0.053 0.000 1.056 149 D HN 0.181 nan 8.370 nan 0.000 0.494 150 S N 0.785 116.521 115.700 0.059 0.000 2.589 150 S HA 0.334 4.804 4.470 0.000 0.000 0.265 150 S C -2.445 172.189 174.600 0.057 0.000 1.342 150 S CA -1.040 57.181 58.200 0.035 0.000 1.005 150 S CB 0.111 63.343 63.200 0.053 0.000 0.909 150 S HN -0.005 nan 8.310 nan 0.000 0.555 151 P HA 0.243 nan 4.420 nan 0.000 0.268 151 P C -0.618 176.799 177.300 0.195 0.000 1.204 151 P CA -0.112 63.057 63.100 0.115 0.000 0.768 151 P CB 0.360 32.076 31.700 0.026 0.000 0.842 152 K N 3.063 123.623 120.400 0.267 0.000 2.443 152 K HA 0.538 4.858 4.320 0.000 0.000 0.252 152 K C -1.700 175.051 176.600 0.252 0.000 0.933 152 K CA -0.958 55.457 56.287 0.213 0.000 0.792 152 K CB 1.269 33.849 32.500 0.134 0.000 1.185 152 K HN 0.296 nan 8.250 nan 0.000 0.425 153 L N 5.427 126.718 121.223 0.113 0.000 2.322 153 L HA 0.491 4.831 4.340 0.000 0.000 0.281 153 L C -1.626 175.161 176.870 -0.139 0.000 1.014 153 L CA -0.457 54.289 54.840 -0.156 0.000 0.815 153 L CB 1.235 43.071 42.059 -0.371 0.000 1.247 153 L HN 0.601 nan 8.230 nan 0.000 0.421 154 L N 6.227 127.340 121.223 -0.182 0.000 2.296 154 L HA 0.566 4.906 4.340 0.000 0.000 0.286 154 L C -0.838 175.952 176.870 -0.134 0.000 1.023 154 L CA -0.581 54.192 54.840 -0.111 0.000 0.812 154 L CB 1.616 43.635 42.059 -0.066 0.000 1.223 154 L HN 0.485 nan 8.230 nan 0.000 0.421 155 I N 2.366 122.883 120.570 -0.088 0.000 2.545 155 I HA 0.363 4.533 4.170 0.000 0.000 0.292 155 I C -0.108 175.988 176.117 -0.035 0.000 1.040 155 I CA -0.369 60.890 61.300 -0.068 0.000 1.068 155 I CB 2.086 40.049 38.000 -0.063 0.000 1.251 155 I HN 0.554 nan 8.210 nan 0.000 0.424 156 S N 7.132 122.818 115.700 -0.023 0.000 2.532 156 S HA 0.783 5.253 4.470 0.000 0.000 0.299 156 S C -1.127 173.473 174.600 0.000 0.000 1.105 156 S CA -0.632 57.560 58.200 -0.013 0.000 1.018 156 S CB 1.560 64.748 63.200 -0.020 0.000 1.021 156 S HN 0.325 nan 8.310 nan 0.000 0.483 157 I N 3.410 123.983 120.570 0.004 0.000 2.433 157 I HA 0.437 4.607 4.170 0.000 0.000 0.292 157 I C -0.270 175.853 176.117 0.010 0.000 1.001 157 I CA -0.467 60.841 61.300 0.012 0.000 1.119 157 I CB 1.582 39.591 38.000 0.014 0.000 1.289 157 I HN 0.765 nan 8.210 nan 0.000 0.438 158 T N 5.018 119.581 114.554 0.015 0.000 2.934 158 T HA 0.671 5.021 4.350 0.000 0.000 0.328 158 T C 0.185 174.897 174.700 0.021 0.000 1.068 158 T CA -0.506 61.602 62.100 0.014 0.000 1.018 158 T CB 1.447 70.321 68.868 0.011 0.000 1.009 158 T HN 0.701 nan 8.240 nan 0.000 0.471 159 A N 2.786 125.616 122.820 0.016 0.000 2.257 159 A HA 0.688 5.008 4.320 0.000 0.000 0.289 159 A C 0.374 177.975 177.584 0.029 0.000 1.095 159 A CA -0.647 51.400 52.037 0.017 0.000 0.836 159 A CB 0.393 19.388 19.000 -0.008 0.000 1.111 159 A HN 0.646 nan 8.150 nan 0.000 0.497 160 Q N 0.666 120.496 119.800 0.049 0.000 2.361 160 Q HA 0.180 4.520 4.340 0.000 0.000 0.276 160 Q C -1.365 174.667 176.000 0.053 0.000 1.022 160 Q CA -0.784 55.070 55.803 0.085 0.000 0.898 160 Q CB 0.648 29.506 28.738 0.198 0.000 1.246 160 Q HN 0.517 nan 8.270 nan 0.000 0.410 161 P HA -0.155 nan 4.420 nan 0.000 0.213 161 P C -0.268 177.058 177.300 0.042 0.000 1.170 161 P CA 1.407 64.531 63.100 0.039 0.000 0.902 161 P CB -0.246 31.479 31.700 0.041 0.000 0.789 162 T N -1.104 113.497 114.554 0.078 0.000 2.992 162 T HA 0.613 4.963 4.350 0.000 0.000 0.299 162 T C 0.512 175.276 174.700 0.107 0.000 1.027 162 T CA -0.781 61.377 62.100 0.096 0.000 1.001 162 T CB -0.143 68.805 68.868 0.133 0.000 1.005 162 T HN 0.252 nan 8.240 nan 0.000 0.599 163 A N 5.566 128.369 122.820 -0.029 0.000 2.406 163 A HA 0.570 4.890 4.320 0.000 0.000 0.243 163 A C -1.541 175.688 177.584 -0.592 0.000 1.082 163 A CA -1.417 50.489 52.037 -0.217 0.000 0.786 163 A CB -0.184 18.723 19.000 -0.156 0.000 1.029 163 A HN 0.665 nan 8.150 nan 0.000 0.495 164 P HA 0.246 nan 4.420 nan 0.000 0.276 164 P C -2.333 174.654 177.300 -0.521 0.000 1.252 164 P CA -1.263 60.960 63.100 -1.462 0.000 0.802 164 P CB 0.253 31.242 31.700 -1.185 0.000 1.035 165 P HA 0.156 nan 4.420 nan 0.000 0.236 165 P C -0.030 177.219 177.300 -0.084 0.000 1.177 165 P CA 0.907 63.937 63.100 -0.115 0.000 0.773 165 P CB 0.222 31.906 31.700 -0.026 0.000 0.878 166 A N -1.600 121.162 122.820 -0.097 0.000 2.601 166 A HA 0.517 4.837 4.320 0.000 0.000 0.291 166 A C -0.694 176.878 177.584 -0.022 0.000 1.075 166 A CA -0.553 51.462 52.037 -0.036 0.000 0.671 166 A CB 0.321 19.325 19.000 0.007 0.000 1.277 166 A HN -0.111 nan 8.150 nan 0.000 0.417 167 S N 0.877 116.599 115.700 0.035 0.000 2.702 167 S HA 0.145 4.615 4.470 0.000 0.000 0.314 167 S C 1.431 176.066 174.600 0.058 0.000 1.244 167 S CA 0.640 58.882 58.200 0.071 0.000 1.058 167 S CB 0.136 63.448 63.200 0.187 0.000 0.783 167 S HN 1.446 nan 8.310 nan 0.000 0.503 168 T N -2.181 112.398 114.554 0.041 0.000 3.081 168 T HA 0.198 4.548 4.350 0.000 0.000 0.255 168 T C 0.768 175.498 174.700 0.050 0.000 1.113 168 T CA 0.300 62.436 62.100 0.060 0.000 1.082 168 T CB -0.928 67.984 68.868 0.074 0.000 0.939 168 T HN 1.071 nan 8.240 nan 0.000 0.506 169 C N 0.352 119.671 119.300 0.032 0.000 3.302 169 C HA 0.758 5.218 4.460 0.000 0.000 0.347 169 C C -1.315 173.641 174.990 -0.055 0.000 1.218 169 C CA -1.851 57.170 59.018 0.006 0.000 1.234 169 C CB 0.820 28.564 27.740 0.007 0.000 1.551 169 C HN 0.359 nan 8.230 nan 0.000 0.501 170 I N 1.803 122.317 120.570 -0.094 0.000 2.441 170 I HA 0.547 4.717 4.170 0.000 0.000 0.295 170 I C -0.580 175.495 176.117 -0.070 0.000 0.994 170 I CA -0.487 60.653 61.300 -0.267 0.000 1.144 170 I CB 1.609 39.350 38.000 -0.432 0.000 1.314 170 I HN 0.642 nan 8.210 nan 0.000 0.445 171 I N 4.751 125.238 120.570 -0.138 0.000 2.382 171 I HA 0.288 4.458 4.170 0.000 0.000 0.286 171 I C 0.280 176.383 176.117 -0.025 0.000 1.002 171 I CA -0.028 61.256 61.300 -0.025 0.000 1.135 171 I CB 2.043 40.016 38.000 -0.045 0.000 1.288 171 I HN 0.676 nan 8.210 nan 0.000 0.448 172 T N 3.556 118.155 114.554 0.075 0.000 2.908 172 T HA 0.779 5.129 4.350 0.000 0.000 0.290 172 T C -1.034 173.690 174.700 0.040 0.000 1.034 172 T CA -0.777 61.351 62.100 0.047 0.000 1.010 172 T CB 2.022 70.921 68.868 0.052 0.000 1.068 172 T HN 0.243 nan 8.240 nan 0.000 0.481 173 V N 2.018 121.929 119.914 -0.005 0.000 2.680 173 V HA 0.842 4.962 4.120 0.000 0.000 0.309 173 V C -0.714 175.213 176.094 -0.279 0.000 1.052 173 V CA -0.266 61.995 62.300 -0.065 0.000 0.908 173 V CB 2.199 34.075 31.823 0.088 0.000 1.001 173 V HN 1.329 nan 8.190 nan 0.000 0.431 174 S N 3.130 118.365 115.700 -0.775 0.000 2.638 174 S HA 1.030 5.500 4.470 0.000 0.000 0.274 174 S C -0.214 173.318 174.600 -1.781 0.000 1.157 174 S CA -0.221 57.216 58.200 -1.271 0.000 0.826 174 S CB 1.840 64.439 63.200 -1.002 0.000 1.139 174 S HN 1.536 nan 8.310 nan 0.000 0.474 175 G N -0.136 107.557 108.800 -1.847 0.000 2.323 175 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 175 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 175 G C -1.265 173.246 174.900 -0.648 0.000 1.278 175 G CA 0.156 44.615 45.100 -1.069 0.000 0.860 175 G HN 1.311 nan 8.290 nan 0.000 0.504 176 T N -1.399 113.114 114.554 -0.068 0.000 2.923 176 T HA 0.730 5.080 4.350 0.000 0.000 0.311 176 T C -1.313 173.482 174.700 0.158 0.000 1.183 176 T CA -0.389 61.785 62.100 0.123 0.000 1.020 176 T CB 1.419 70.322 68.868 0.058 0.000 1.165 176 T HN 1.619 nan 8.240 nan 0.000 0.482 177 L N 1.218 122.524 121.223 0.139 0.000 2.333 177 L HA 0.955 5.295 4.340 0.000 0.000 0.263 177 L C 0.102 176.960 176.870 -0.020 0.000 1.014 177 L CA -1.127 53.738 54.840 0.042 0.000 0.820 177 L CB 1.513 43.576 42.059 0.007 0.000 1.352 177 L HN 0.798 nan 8.230 nan 0.000 0.421 178 S N 2.067 117.734 115.700 -0.054 0.000 2.549 178 S HA 0.961 5.431 4.470 0.000 0.000 0.297 178 S C -0.417 174.095 174.600 -0.146 0.000 1.115 178 S CA -0.703 57.444 58.200 -0.088 0.000 1.059 178 S CB 1.122 64.274 63.200 -0.080 0.000 1.046 178 S HN 0.887 nan 8.310 nan 0.000 0.506 179 M N 1.339 120.834 119.600 -0.176 0.000 2.622 179 M HA 0.690 5.170 4.480 0.000 0.000 0.276 179 M C -1.376 174.917 176.300 -0.012 0.000 1.265 179 M CA -0.846 54.343 55.300 -0.186 0.000 0.850 179 M CB 2.035 34.431 32.600 -0.340 0.000 1.720 179 M HN 1.033 nan 8.290 nan 0.000 0.465 180 H N -1.969 117.215 119.070 0.190 0.000 2.905 180 H HA 0.668 5.224 4.556 0.000 0.000 0.280 180 H C -1.239 174.333 175.328 0.406 0.000 1.445 180 H CA -1.171 55.059 56.048 0.302 0.000 1.165 180 H CB 0.349 30.234 29.762 0.205 0.000 1.857 180 H HN 0.887 nan 8.280 nan 0.000 0.567 181 S N 0.657 116.606 115.700 0.415 0.000 3.388 181 S HA -0.084 4.386 4.470 0.000 0.000 0.569 181 S C -2.806 171.933 174.600 0.231 0.000 0.676 181 S CA 0.110 58.462 58.200 0.254 0.000 1.373 181 S CB -1.449 61.913 63.200 0.270 0.000 1.106 181 S HN 0.797 nan 8.310 nan 0.000 0.833 182 P HA 0.215 nan 4.420 nan 0.000 0.271 182 P C -0.072 177.218 177.300 -0.017 0.000 1.216 182 P CA -0.489 62.580 63.100 -0.052 0.000 0.776 182 P CB 0.516 32.173 31.700 -0.072 0.000 0.881 183 L N 4.784 125.984 121.223 -0.037 0.000 2.270 183 L HA 0.277 4.617 4.340 0.000 0.000 0.286 183 L C -0.406 176.476 176.870 0.020 0.000 1.059 183 L CA -1.007 53.828 54.840 -0.008 0.000 0.839 183 L CB 0.006 42.048 42.059 -0.028 0.000 1.221 183 L HN 0.272 nan 8.230 nan 0.000 0.431 184 I N 4.640 125.217 120.570 0.011 0.000 2.725 184 I HA 0.021 4.191 4.170 0.000 0.000 0.296 184 I C 0.857 176.988 176.117 0.025 0.000 1.155 184 I CA 0.839 62.149 61.300 0.018 0.000 1.450 184 I CB -0.416 37.588 38.000 0.007 0.000 1.478 184 I HN 0.514 nan 8.210 nan 0.000 0.642 185 T N 2.277 116.866 114.554 0.058 0.000 2.645 185 T HA 0.319 4.669 4.350 0.000 0.000 0.273 185 T C -0.874 173.871 174.700 0.076 0.000 0.960 185 T CA -0.744 61.386 62.100 0.049 0.000 1.051 185 T CB 1.371 70.250 68.868 0.018 0.000 1.366 185 T HN 0.496 nan 8.240 nan 0.000 0.536 186 D N 0.988 121.428 120.400 0.068 0.000 2.336 186 D HA 0.205 4.845 4.640 0.000 0.000 0.249 186 D C 1.453 177.838 176.300 0.142 0.000 1.213 186 D CA 0.158 54.200 54.000 0.071 0.000 0.870 186 D CB 1.167 41.992 40.800 0.041 0.000 1.076 186 D HN 0.623 nan 8.370 nan 0.000 0.483 187 T N 0.126 114.749 114.554 0.115 0.000 3.043 187 T HA -0.014 4.336 4.350 0.000 0.000 0.263 187 T C 1.052 175.793 174.700 0.069 0.000 1.094 187 T CA -0.071 62.092 62.100 0.104 0.000 1.127 187 T CB -0.135 68.710 68.868 -0.037 0.000 0.905 187 T HN 0.180 nan 8.240 nan 0.000 0.490 188 S N 2.491 118.220 115.700 0.048 0.000 3.716 188 S HA 0.391 4.861 4.470 0.000 0.000 0.254 188 S C 0.113 174.743 174.600 0.050 0.000 1.209 188 S CA 0.107 58.327 58.200 0.032 0.000 1.026 188 S CB -1.524 61.687 63.200 0.018 0.000 1.625 188 S HN 0.757 nan 8.310 nan 0.000 0.500 189 T N 0.000 114.597 114.554 0.071 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.151 62.100 0.085 0.000 1.349 189 T CB 0.000 68.897 68.868 0.048 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658