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 1w39_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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 2.517 122.711 120.200 -0.010 0.000 2.222 2 E HA 0.803 5.153 4.350 -0.000 0.000 0.272 2 E C -0.559 176.033 176.600 -0.014 0.000 0.982 2 E CA -0.983 55.409 56.400 -0.013 0.000 0.842 2 E CB 2.089 31.781 29.700 -0.012 0.000 1.144 2 E HN 0.417 nan 8.360 nan 0.000 0.397 3 I N 2.217 122.776 120.570 -0.019 0.000 2.428 3 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 3 I C 0.749 176.853 176.117 -0.022 0.000 1.019 3 I CA -0.232 61.055 61.300 -0.021 0.000 1.351 3 I CB 0.771 38.753 38.000 -0.030 0.000 1.412 3 I HN 0.811 nan 8.210 nan 0.000 0.513 4 D N 3.581 123.971 120.400 -0.017 0.000 2.371 4 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 4 D C 0.256 176.539 176.300 -0.028 0.000 0.986 4 D CA 0.983 54.974 54.000 -0.016 0.000 0.899 4 D CB 0.303 41.101 40.800 -0.004 0.000 0.902 4 D HN 0.279 nan 8.370 nan 0.000 0.530 5 K N 0.289 120.666 120.400 -0.037 0.000 2.098 5 K HA 0.433 4.753 4.320 -0.000 0.000 0.261 5 K C -0.175 176.387 176.600 -0.063 0.000 0.987 5 K CA -0.456 55.797 56.287 -0.056 0.000 0.916 5 K CB 1.368 33.834 32.500 -0.058 0.000 1.039 5 K HN -0.101 nan 8.250 nan 0.000 0.455 6 E N 1.712 121.863 120.200 -0.081 0.000 2.272 6 E HA 0.328 4.678 4.350 -0.000 0.000 0.269 6 E C -1.371 175.175 176.600 -0.089 0.000 0.877 6 E CA -0.862 55.490 56.400 -0.080 0.000 0.755 6 E CB 1.242 30.890 29.700 -0.086 0.000 1.192 6 E HN 0.199 nan 8.360 nan 0.000 0.422 7 L N 2.061 123.246 121.223 -0.064 0.000 2.317 7 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 7 L C -0.273 176.593 176.870 -0.006 0.000 1.024 7 L CA -0.374 54.438 54.840 -0.045 0.000 0.810 7 L CB 1.777 43.810 42.059 -0.044 0.000 1.240 7 L HN 0.582 nan 8.230 nan 0.000 0.427 8 A N 4.375 127.216 122.820 0.035 0.000 2.893 8 A HA 0.648 4.968 4.320 -0.000 0.000 0.333 8 A C -2.524 175.156 177.584 0.160 0.000 1.152 8 A CA -1.181 50.940 52.037 0.141 0.000 0.782 8 A CB -0.092 19.091 19.000 0.305 0.000 1.108 8 A HN 0.433 nan 8.150 nan 0.000 0.469 9 P HA 0.017 nan 4.420 nan 0.000 0.267 9 P C -0.454 176.894 177.300 0.079 0.000 1.205 9 P CA 0.211 63.358 63.100 0.079 0.000 0.765 9 P CB 0.750 32.472 31.700 0.037 0.000 0.828 10 Q N 2.819 122.679 119.800 0.101 0.000 2.286 10 Q HA 0.093 4.433 4.340 -0.000 0.000 0.257 10 Q C -0.264 175.742 176.000 0.011 0.000 0.941 10 Q CA -0.583 55.261 55.803 0.068 0.000 0.912 10 Q CB 0.394 29.230 28.738 0.163 0.000 1.192 10 Q HN 0.395 nan 8.270 nan 0.000 0.410 11 D N 4.187 124.527 120.400 -0.100 0.000 2.525 11 D HA -0.034 4.606 4.640 -0.000 0.000 0.235 11 D C 0.063 176.391 176.300 0.047 0.000 1.137 11 D CA 0.755 54.676 54.000 -0.132 0.000 0.868 11 D CB 0.533 41.022 40.800 -0.519 0.000 1.180 11 D HN 0.425 nan 8.370 nan 0.000 0.465 12 R N 0.872 121.471 120.500 0.164 0.000 2.810 12 R HA 0.782 5.122 4.340 -0.000 0.000 0.245 12 R C 0.228 176.681 176.300 0.254 0.000 1.168 12 R CA -0.763 55.455 56.100 0.196 0.000 1.096 12 R CB 1.222 31.582 30.300 0.100 0.000 1.259 12 R HN 0.461 nan 8.270 nan 0.000 0.518 13 T N -0.512 114.124 114.554 0.137 0.000 3.168 13 T HA 0.138 4.488 4.350 -0.000 0.000 0.373 13 T C -1.303 173.414 174.700 0.029 0.000 1.681 13 T CA -0.706 61.428 62.100 0.057 0.000 1.135 13 T CB 1.017 69.872 68.868 -0.023 0.000 1.477 13 T HN 0.439 nan 8.240 nan 0.000 0.480 14 V N 2.953 122.872 119.914 0.008 0.000 2.425 14 V HA 0.617 4.737 4.120 -0.000 0.000 0.276 14 V C 0.005 176.098 176.094 -0.002 0.000 1.017 14 V CA 0.207 62.509 62.300 0.003 0.000 1.062 14 V CB -0.001 31.820 31.823 -0.003 0.000 0.997 14 V HN 0.944 nan 8.190 nan 0.000 0.476 15 T N 5.093 119.649 114.554 0.003 0.000 3.313 15 T HA 0.395 4.745 4.350 -0.000 0.000 0.333 15 T C -0.273 174.427 174.700 0.001 0.000 0.904 15 T CA -0.329 61.773 62.100 0.003 0.000 1.079 15 T CB 1.069 69.942 68.868 0.010 0.000 1.017 15 T HN 1.127 nan 8.240 nan 0.000 0.471 16 V N 1.126 121.039 119.914 -0.002 0.000 2.881 16 V HA 0.933 5.053 4.120 -0.000 0.000 0.303 16 V C 0.349 176.441 176.094 -0.004 0.000 1.070 16 V CA -0.724 61.572 62.300 -0.006 0.000 1.074 16 V CB 0.777 32.598 31.823 -0.004 0.000 1.012 16 V HN 0.953 nan 8.190 nan 0.000 0.482 17 A N 2.552 125.364 122.820 -0.014 0.000 2.355 17 A HA 0.741 5.061 4.320 -0.000 0.000 0.324 17 A C 0.178 177.759 177.584 -0.005 0.000 1.117 17 A CA -0.610 51.419 52.037 -0.012 0.000 0.785 17 A CB 1.250 20.224 19.000 -0.043 0.000 1.254 17 A HN 0.960 nan 8.150 nan 0.000 0.453 18 T N 1.262 115.836 114.554 0.033 0.000 2.884 18 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 18 T C -0.377 174.380 174.700 0.096 0.000 0.998 18 T CA 0.214 62.355 62.100 0.068 0.000 1.124 18 T CB 0.338 69.266 68.868 0.099 0.000 0.931 18 T HN 0.581 nan 8.240 nan 0.000 0.531 19 V N 4.699 124.673 119.914 0.099 0.000 2.711 19 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 19 V C -0.217 175.994 176.094 0.194 0.000 1.097 19 V CA -0.997 61.382 62.300 0.131 0.000 0.906 19 V CB 1.895 33.668 31.823 -0.084 0.000 1.015 19 V HN 0.747 nan 8.190 nan 0.000 0.427 20 L N 6.922 128.351 121.223 0.344 0.000 2.455 20 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 20 L C -1.920 175.035 176.870 0.141 0.000 1.174 20 L CA -0.978 53.984 54.840 0.203 0.000 0.869 20 L CB 0.719 42.885 42.059 0.179 0.000 1.130 20 L HN 0.452 nan 8.230 nan 0.000 0.474 21 P HA 0.327 nan 4.420 nan 0.000 0.298 21 P C -0.767 176.550 177.300 0.028 0.000 1.314 21 P CA -0.594 62.529 63.100 0.039 0.000 0.854 21 P CB 1.757 33.473 31.700 0.025 0.000 1.019 22 A N 3.506 126.324 122.820 -0.003 0.000 2.561 22 A HA 0.233 4.553 4.320 -0.000 0.000 0.234 22 A C 0.921 178.514 177.584 0.014 0.000 1.055 22 A CA -0.229 51.805 52.037 -0.004 0.000 0.756 22 A CB -0.398 18.574 19.000 -0.047 0.000 0.986 22 A HN 0.547 nan 8.150 nan 0.000 0.505 23 V N 1.059 120.993 119.914 0.033 0.000 2.901 23 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 23 V C -1.732 174.373 176.094 0.019 0.000 1.084 23 V CA -1.428 60.890 62.300 0.030 0.000 1.184 23 V CB -0.483 31.363 31.823 0.039 0.000 0.941 23 V HN 0.860 nan 8.190 nan 0.000 0.493 24 P HA 0.404 nan 4.420 nan 0.000 0.260 24 P C 0.160 177.466 177.300 0.010 0.000 1.185 24 P CA 0.985 64.090 63.100 0.008 0.000 0.763 24 P CB 0.375 32.080 31.700 0.008 0.000 0.776 25 G N 3.719 112.522 108.800 0.004 0.000 2.340 25 G HA2 0.435 4.394 3.960 -0.000 0.000 0.299 25 G HA3 0.435 4.394 3.960 -0.000 0.000 0.299 25 G C -3.101 171.798 174.900 -0.001 0.000 1.291 25 G CA -0.851 44.254 45.100 0.008 0.000 0.841 25 G HN 0.533 nan 8.290 nan 0.000 0.500 26 P HA 0.407 nan 4.420 nan 0.000 0.282 26 P C 0.016 177.307 177.300 -0.014 0.000 1.274 26 P CA -0.020 63.078 63.100 -0.003 0.000 0.770 26 P CB 1.146 32.849 31.700 0.006 0.000 0.867 27 S N 5.136 120.815 115.700 -0.034 0.000 2.558 27 S HA 0.171 4.641 4.470 -0.000 0.000 0.293 27 S C -1.389 173.176 174.600 -0.058 0.000 1.292 27 S CA -0.429 57.730 58.200 -0.069 0.000 1.063 27 S CB -0.461 62.694 63.200 -0.074 0.000 0.831 27 S HN 0.536 nan 8.310 nan 0.000 0.499 28 P HA 0.504 nan 4.420 nan 0.000 0.287 28 P C -0.837 176.433 177.300 -0.051 0.000 1.279 28 P CA -0.837 62.246 63.100 -0.028 0.000 0.867 28 P CB 0.655 32.387 31.700 0.053 0.000 1.127 29 L N 0.304 121.536 121.223 0.015 0.000 2.468 29 L HA 0.521 4.861 4.340 -0.000 0.000 0.253 29 L C 1.225 178.111 176.870 0.026 0.000 1.237 29 L CA 0.936 55.783 54.840 0.011 0.000 0.823 29 L CB -0.193 41.886 42.059 0.032 0.000 1.124 29 L HN 0.599 nan 8.230 nan 0.000 0.504 30 T N 0.299 114.856 114.554 0.005 0.000 3.159 30 T HA 0.650 5.000 4.350 -0.000 0.000 0.343 30 T C -0.990 173.691 174.700 -0.032 0.000 1.364 30 T CA -0.604 61.495 62.100 -0.002 0.000 1.102 30 T CB 0.453 69.324 68.868 0.005 0.000 1.263 30 T HN 0.323 nan 8.240 nan 0.000 0.477 31 I N 1.860 122.380 120.570 -0.083 0.000 3.076 31 I HA 0.771 4.941 4.170 -0.000 0.000 0.313 31 I C -0.206 175.877 176.117 -0.056 0.000 1.053 31 I CA -1.002 60.261 61.300 -0.063 0.000 1.048 31 I CB 0.996 38.957 38.000 -0.065 0.000 1.264 31 I HN 0.583 nan 8.210 nan 0.000 0.498 32 K N 0.998 121.389 120.400 -0.015 0.000 2.427 32 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 32 K C -1.247 175.378 176.600 0.041 0.000 0.931 32 K CA -0.794 55.501 56.287 0.014 0.000 0.793 32 K CB 2.081 34.595 32.500 0.023 0.000 1.211 32 K HN 0.430 nan 8.250 nan 0.000 0.426 33 Q N 3.087 122.932 119.800 0.074 0.000 2.309 33 Q HA 0.350 4.690 4.340 -0.000 0.000 0.270 33 Q C -2.609 173.491 176.000 0.166 0.000 1.023 33 Q CA -2.123 53.748 55.803 0.112 0.000 0.758 33 Q CB 1.749 30.563 28.738 0.125 0.000 1.247 33 Q HN 0.258 nan 8.270 nan 0.000 0.455 34 P HA 0.450 nan 4.420 nan 0.000 0.278 34 P C -1.071 176.337 177.300 0.179 0.000 1.258 34 P CA -0.346 62.812 63.100 0.097 0.000 0.811 34 P CB 0.687 32.418 31.700 0.052 0.000 1.063 35 F N -2.354 117.584 119.950 -0.021 0.000 2.708 35 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 35 F C -1.949 173.784 175.800 -0.112 0.000 1.120 35 F CA -0.959 57.013 58.000 -0.047 0.000 0.978 35 F CB 1.413 40.391 39.000 -0.036 0.000 1.283 35 F HN 0.370 nan 8.300 nan 0.000 0.439 36 Q N 3.177 123.029 119.800 0.088 0.000 2.269 36 Q HA 0.647 4.987 4.340 -0.000 0.000 0.263 36 Q C -1.788 174.261 176.000 0.082 0.000 0.983 36 Q CA -0.527 55.256 55.803 -0.034 0.000 0.777 36 Q CB 2.146 30.829 28.738 -0.093 0.000 1.273 36 Q HN 1.080 nan 8.270 nan 0.000 0.440 37 S N 2.489 118.248 115.700 0.100 0.000 2.568 37 S HA 0.525 4.995 4.470 -0.000 0.000 0.302 37 S C -0.519 174.060 174.600 -0.035 0.000 1.082 37 S CA -0.848 57.380 58.200 0.047 0.000 1.009 37 S CB 1.757 64.999 63.200 0.070 0.000 1.069 37 S HN 0.676 nan 8.310 nan 0.000 0.500 38 E N 0.891 121.042 120.200 -0.082 0.000 2.338 38 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 38 E C 0.021 176.536 176.600 -0.142 0.000 1.029 38 E CA -0.512 55.777 56.400 -0.185 0.000 0.872 38 E CB 1.379 30.926 29.700 -0.255 0.000 1.015 38 E HN 0.459 nan 8.360 nan 0.000 0.417 39 V N 3.037 122.849 119.914 -0.170 0.000 2.911 39 V HA 0.138 4.258 4.120 -0.000 0.000 0.237 39 V C -0.085 175.943 176.094 -0.110 0.000 1.156 39 V CA 0.349 62.585 62.300 -0.107 0.000 1.180 39 V CB 0.425 32.198 31.823 -0.083 0.000 0.932 39 V HN 0.407 nan 8.190 nan 0.000 0.483 40 L N -2.396 118.728 121.223 -0.165 0.000 2.491 40 L HA 0.577 4.917 4.340 -0.000 0.000 0.254 40 L C -1.594 175.197 176.870 -0.131 0.000 1.048 40 L CA -0.255 54.532 54.840 -0.088 0.000 0.855 40 L CB 2.283 44.321 42.059 -0.035 0.000 1.466 40 L HN 0.032 nan 8.230 nan 0.000 0.409 41 F N 1.569 121.512 119.950 -0.010 0.000 2.605 41 F HA 0.628 5.155 4.527 -0.000 0.000 0.391 41 F C 0.610 176.402 175.800 -0.013 0.000 1.429 41 F CA -0.176 57.816 58.000 -0.013 0.000 1.138 41 F CB 0.470 39.457 39.000 -0.020 0.000 1.198 41 F HN 0.538 nan 8.300 nan 0.000 0.516 42 A N -0.266 122.654 122.820 0.166 0.000 2.281 42 A HA 0.606 4.926 4.320 -0.000 0.000 0.271 42 A C 1.557 179.184 177.584 0.072 0.000 1.196 42 A CA 0.907 52.999 52.037 0.093 0.000 0.807 42 A CB -0.427 18.608 19.000 0.060 0.000 1.138 42 A HN 1.131 nan 8.150 nan 0.000 0.506 43 G N -2.960 105.861 108.800 0.034 0.000 2.699 43 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.198 43 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.198 43 G C 1.113 175.985 174.900 -0.047 0.000 1.033 43 G CA 0.941 46.047 45.100 0.011 0.000 0.728 43 G HN 1.645 nan 8.290 nan 0.000 0.484 44 T N -0.711 113.806 114.554 -0.061 0.000 2.939 44 T HA 0.329 4.679 4.350 -0.000 0.000 0.254 44 T C 0.976 175.638 174.700 -0.064 0.000 1.041 44 T CA 1.621 63.661 62.100 -0.099 0.000 1.142 44 T CB 0.009 68.816 68.868 -0.102 0.000 0.874 44 T HN 0.911 nan 8.240 nan 0.000 0.452 45 K N 1.294 121.674 120.400 -0.033 0.000 2.371 45 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 45 K C -1.956 174.640 176.600 -0.006 0.000 0.934 45 K CA -0.798 55.477 56.287 -0.021 0.000 0.798 45 K CB 1.564 34.053 32.500 -0.019 0.000 1.204 45 K HN -0.205 nan 8.250 nan 0.000 0.427 46 D N 1.392 121.791 120.400 -0.003 0.000 2.487 46 D HA 0.265 4.905 4.640 -0.000 0.000 0.243 46 D C -0.758 175.544 176.300 0.003 0.000 1.154 46 D CA 1.036 55.038 54.000 0.003 0.000 0.876 46 D CB 0.926 41.728 40.800 0.003 0.000 1.161 46 D HN 0.742 nan 8.370 nan 0.000 0.478 47 A N 2.552 125.375 122.820 0.006 0.000 2.594 47 A HA 0.551 4.871 4.320 -0.000 0.000 0.296 47 A C -0.785 176.800 177.584 0.002 0.000 1.061 47 A CA -0.994 51.045 52.037 0.005 0.000 0.689 47 A CB 1.258 20.263 19.000 0.009 0.000 1.280 47 A HN 0.558 nan 8.150 nan 0.000 0.406 48 E N 0.613 120.811 120.200 -0.002 0.000 2.281 48 E HA 0.875 5.225 4.350 -0.000 0.000 0.257 48 E C -0.373 176.219 176.600 -0.012 0.000 0.971 48 E CA -0.861 55.533 56.400 -0.010 0.000 0.839 48 E CB 2.178 31.871 29.700 -0.012 0.000 1.238 48 E HN 1.648 nan 8.360 nan 0.000 0.412 49 A N 0.615 123.421 122.820 -0.024 0.000 2.513 49 A HA 0.504 4.824 4.320 -0.000 0.000 0.296 49 A C -1.181 176.380 177.584 -0.040 0.000 1.052 49 A CA -0.582 51.438 52.037 -0.028 0.000 0.714 49 A CB 1.963 20.943 19.000 -0.032 0.000 1.279 49 A HN 0.431 nan 8.150 nan 0.000 0.397 50 S N 3.242 118.925 115.700 -0.028 0.000 2.389 50 S HA 0.558 5.028 4.470 -0.000 0.000 0.201 50 S C -0.534 174.060 174.600 -0.010 0.000 1.422 50 S CA -0.524 57.661 58.200 -0.025 0.000 1.216 50 S CB -0.510 62.682 63.200 -0.013 0.000 1.130 50 S HN 1.452 nan 8.310 nan 0.000 0.465 51 L N 1.842 123.059 121.223 -0.011 0.000 2.330 51 L HA 0.810 5.150 4.340 -0.000 0.000 0.271 51 L C -0.614 176.286 176.870 0.051 0.000 1.013 51 L CA -0.638 54.210 54.840 0.014 0.000 0.816 51 L CB 1.897 43.961 42.059 0.008 0.000 1.287 51 L HN 0.245 nan 8.230 nan 0.000 0.435 52 T N 4.039 118.627 114.554 0.057 0.000 2.811 52 T HA 0.300 4.650 4.350 -0.000 0.000 0.309 52 T C 1.685 176.437 174.700 0.087 0.000 1.005 52 T CA -0.468 61.682 62.100 0.083 0.000 0.955 52 T CB 0.505 69.410 68.868 0.061 0.000 0.970 52 T HN 0.465 nan 8.240 nan 0.000 0.496 53 I N 2.270 122.928 120.570 0.147 0.000 2.367 53 I HA -0.258 3.912 4.170 -0.000 0.000 0.256 53 I C 2.605 178.754 176.117 0.053 0.000 1.132 53 I CA 1.203 62.585 61.300 0.137 0.000 1.397 53 I CB -1.556 36.576 38.000 0.220 0.000 1.074 53 I HN 0.652 nan 8.210 nan 0.000 0.435 54 A N 0.662 123.514 122.820 0.054 0.000 2.024 54 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 54 A C 1.814 179.391 177.584 -0.011 0.000 1.164 54 A CA 1.904 53.955 52.037 0.025 0.000 0.643 54 A CB -0.852 18.176 19.000 0.047 0.000 0.806 54 A HN 0.639 nan 8.150 nan 0.000 0.451 55 N N -0.825 117.869 118.700 -0.010 0.000 2.235 55 N HA 0.306 5.046 4.740 -0.000 0.000 0.231 55 N C -0.720 174.761 175.510 -0.049 0.000 1.177 55 N CA -0.344 52.687 53.050 -0.031 0.000 0.874 55 N CB 0.512 38.991 38.487 -0.014 0.000 1.097 55 N HN 0.420 nan 8.380 nan 0.000 0.518 56 I N 0.632 121.161 120.570 -0.068 0.000 2.710 56 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 56 I C 1.389 177.438 176.117 -0.113 0.000 1.181 56 I CA 0.114 61.366 61.300 -0.081 0.000 1.430 56 I CB 0.524 38.463 38.000 -0.102 0.000 1.367 56 I HN 0.064 nan 8.210 nan 0.000 0.577 57 D N 3.321 123.673 120.400 -0.079 0.000 2.190 57 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 57 D C 1.960 178.198 176.300 -0.104 0.000 0.992 57 D CA 1.753 55.708 54.000 -0.076 0.000 0.854 57 D CB 0.318 41.090 40.800 -0.047 0.000 0.936 57 D HN 0.623 nan 8.370 nan 0.000 0.462 58 S N -1.082 114.537 115.700 -0.134 0.000 2.359 58 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 58 S C 2.183 176.612 174.600 -0.285 0.000 1.035 58 S CA 0.999 59.096 58.200 -0.173 0.000 1.018 58 S CB -0.357 62.741 63.200 -0.170 0.000 0.876 58 S HN 0.163 nan 8.310 nan 0.000 0.448 59 V N 1.809 121.470 119.914 -0.422 0.000 2.261 59 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 59 V C 2.450 178.431 176.094 -0.189 0.000 1.047 59 V CA 1.941 64.006 62.300 -0.391 0.000 1.015 59 V CB -1.057 30.544 31.823 -0.370 0.000 0.642 59 V HN 0.438 nan 8.190 nan 0.000 0.446 60 S N -0.287 115.323 115.700 -0.150 0.000 2.378 60 S HA -0.313 4.157 4.470 -0.000 0.000 0.229 60 S C 2.052 176.593 174.600 -0.098 0.000 1.052 60 S CA 2.344 60.480 58.200 -0.107 0.000 1.084 60 S CB -0.689 62.456 63.200 -0.091 0.000 0.950 60 S HN 0.660 nan 8.310 nan 0.000 0.440 61 T N 2.261 116.762 114.554 -0.087 0.000 2.788 61 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 61 T C 1.703 176.392 174.700 -0.019 0.000 1.044 61 T CA 0.984 63.051 62.100 -0.056 0.000 1.139 61 T CB -0.343 68.505 68.868 -0.034 0.000 0.867 61 T HN 0.231 nan 8.240 nan 0.000 0.454 62 L N 0.839 122.054 121.223 -0.013 0.000 2.049 62 L HA -0.025 4.315 4.340 -0.000 0.000 0.203 62 L C 2.935 179.884 176.870 0.132 0.000 1.074 62 L CA 1.538 56.418 54.840 0.067 0.000 0.749 62 L CB -1.038 41.053 42.059 0.054 0.000 0.907 62 L HN 0.340 nan 8.230 nan 0.000 0.439 63 T N -4.217 110.385 114.554 0.080 0.000 3.155 63 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 63 T C 1.586 176.299 174.700 0.022 0.000 1.160 63 T CA 1.095 63.279 62.100 0.141 0.000 1.075 63 T CB -0.692 68.210 68.868 0.056 0.000 0.921 63 T HN 0.213 nan 8.240 nan 0.000 0.533 64 T N 1.704 116.200 114.554 -0.097 0.000 2.701 64 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 64 T C 0.653 174.991 174.700 -0.604 0.000 1.032 64 T CA 1.702 63.586 62.100 -0.361 0.000 1.158 64 T CB -0.531 68.072 68.868 -0.441 0.000 0.854 64 T HN 0.622 nan 8.240 nan 0.000 0.463 65 F N -0.359 119.387 119.950 -0.339 0.000 2.708 65 F HA 0.385 4.912 4.527 0.000 0.000 0.300 65 F C -0.454 174.910 175.800 -0.726 0.000 1.118 65 F CA -1.006 56.688 58.000 -0.510 0.000 1.307 65 F CB 0.299 38.972 39.000 -0.545 0.000 0.986 65 F HN 0.073 nan 8.300 nan 0.000 0.522 66 Y N -0.183 120.150 120.300 0.055 0.000 2.462 66 Y HA 0.431 4.981 4.550 -0.000 0.000 0.346 66 Y C 1.088 176.928 175.900 -0.101 0.000 0.976 66 Y CA -1.896 56.201 58.100 -0.004 0.000 1.044 66 Y CB 1.213 39.675 38.460 0.002 0.000 1.230 66 Y HN -0.076 nan 8.280 nan 0.000 0.455 67 R N 0.491 120.964 120.500 -0.044 0.000 2.317 67 R HA 0.206 4.546 4.340 -0.000 0.000 0.208 67 R C -0.724 175.282 176.300 -0.490 0.000 0.914 67 R CA 0.274 56.213 56.100 -0.269 0.000 1.060 67 R CB 0.151 30.244 30.300 -0.346 0.000 1.015 67 R HN 0.519 nan 8.270 nan 0.000 0.498 68 H N 0.322 119.318 119.070 -0.124 0.000 2.782 68 H HA 0.623 5.179 4.556 -0.000 0.000 0.347 68 H C -1.068 174.182 175.328 -0.131 0.000 1.038 68 H CA -0.839 55.093 56.048 -0.194 0.000 1.255 68 H CB 2.253 31.685 29.762 -0.551 0.000 1.623 68 H HN 0.179 nan 8.280 nan 0.000 0.525 69 A N 2.290 125.169 122.820 0.100 0.000 2.513 69 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 69 A C -0.946 176.686 177.584 0.080 0.000 1.052 69 A CA -0.527 51.553 52.037 0.072 0.000 0.714 69 A CB 1.649 20.685 19.000 0.060 0.000 1.279 69 A HN 0.504 nan 8.150 nan 0.000 0.397 70 S N 0.601 116.343 115.700 0.069 0.000 2.600 70 S HA 0.696 5.166 4.470 -0.000 0.000 0.300 70 S C -0.632 174.002 174.600 0.056 0.000 1.087 70 S CA -0.542 57.687 58.200 0.050 0.000 0.965 70 S CB 1.320 64.540 63.200 0.033 0.000 1.089 70 S HN 0.620 nan 8.310 nan 0.000 0.496 71 L N 2.665 123.915 121.223 0.045 0.000 2.283 71 L HA 0.299 4.639 4.340 -0.000 0.000 0.287 71 L C 1.190 178.088 176.870 0.047 0.000 1.073 71 L CA -0.151 54.731 54.840 0.070 0.000 0.822 71 L CB 0.804 42.897 42.059 0.056 0.000 1.186 71 L HN 0.714 nan 8.230 nan 0.000 0.436 72 E N 1.730 121.970 120.200 0.066 0.000 2.016 72 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 72 E C 0.261 176.885 176.600 0.039 0.000 0.985 72 E CA 0.888 57.314 56.400 0.043 0.000 0.802 72 E CB 0.375 30.105 29.700 0.051 0.000 0.762 72 E HN 0.639 nan 8.360 nan 0.000 0.448 73 S N -0.765 114.984 115.700 0.082 0.000 2.548 73 S HA 0.672 5.142 4.470 -0.000 0.000 0.286 73 S C -1.066 173.656 174.600 0.204 0.000 1.098 73 S CA -1.047 57.229 58.200 0.126 0.000 0.930 73 S CB 2.131 65.428 63.200 0.162 0.000 1.070 73 S HN 0.139 nan 8.310 nan 0.000 0.480 74 L N 1.861 123.232 121.223 0.247 0.000 2.505 74 L HA 0.954 5.294 4.340 -0.000 0.000 0.259 74 L C -2.208 174.858 176.870 0.326 0.000 0.952 74 L CA -0.010 54.912 54.840 0.137 0.000 0.840 74 L CB 1.822 43.807 42.059 -0.123 0.000 1.358 74 L HN 1.138 nan 8.230 nan 0.000 0.409 75 W N 3.533 124.814 121.300 -0.033 0.000 3.338 75 W HA 0.618 5.278 4.660 -0.000 0.000 0.299 75 W C -2.074 174.653 176.519 0.347 0.000 1.226 75 W CA -1.035 56.423 57.345 0.188 0.000 1.183 75 W CB 0.087 29.582 29.460 0.059 0.000 1.360 75 W HN 0.466 nan 8.180 nan 0.000 0.569 76 V N 0.773 121.060 119.914 0.621 0.000 2.617 76 V HA 0.904 5.024 4.120 -0.000 0.000 0.298 76 V C -0.345 175.885 176.094 0.226 0.000 1.048 76 V CA -0.546 61.912 62.300 0.263 0.000 0.964 76 V CB 1.163 33.050 31.823 0.107 0.000 1.004 76 V HN 0.667 nan 8.190 nan 0.000 0.466 77 T N 4.460 119.067 114.554 0.089 0.000 2.886 77 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 77 T C -0.494 174.173 174.700 -0.055 0.000 1.012 77 T CA -0.238 61.851 62.100 -0.018 0.000 0.982 77 T CB 1.446 70.241 68.868 -0.122 0.000 1.018 77 T HN 0.617 nan 8.240 nan 0.000 0.451 78 I N 3.416 123.897 120.570 -0.148 0.000 2.382 78 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 78 I C -0.769 175.304 176.117 -0.073 0.000 1.007 78 I CA -0.922 60.359 61.300 -0.031 0.000 1.142 78 I CB 0.835 38.794 38.000 -0.069 0.000 1.289 78 I HN 0.625 nan 8.210 nan 0.000 0.453 79 H N 5.852 124.914 119.070 -0.013 0.000 2.641 79 H HA 0.386 4.942 4.556 -0.000 0.000 0.295 79 H C -2.568 172.774 175.328 0.024 0.000 1.070 79 H CA -2.781 53.270 56.048 0.005 0.000 1.257 79 H CB 0.410 30.181 29.762 0.015 0.000 1.393 79 H HN 0.303 nan 8.280 nan 0.000 0.464 80 P HA 0.022 nan 4.420 nan 0.000 0.271 80 P C 0.425 177.789 177.300 0.107 0.000 1.216 80 P CA -0.186 62.974 63.100 0.099 0.000 0.771 80 P CB 0.952 32.688 31.700 0.060 0.000 0.864 81 T N 0.155 114.772 114.554 0.105 0.000 2.902 81 T HA 0.250 4.600 4.350 -0.000 0.000 0.287 81 T C 1.320 176.069 174.700 0.081 0.000 1.048 81 T CA -0.795 61.361 62.100 0.092 0.000 0.941 81 T CB 0.037 68.959 68.868 0.090 0.000 1.432 81 T HN 0.370 nan 8.240 nan 0.000 0.586 82 L N -1.463 119.802 121.223 0.071 0.000 2.622 82 L HA 0.198 4.538 4.340 -0.000 0.000 0.233 82 L C 1.966 178.893 176.870 0.095 0.000 1.156 82 L CA 0.846 55.727 54.840 0.068 0.000 0.866 82 L CB -0.531 41.560 42.059 0.053 0.000 0.980 82 L HN 0.471 nan 8.230 nan 0.000 0.448 83 Q N 0.640 120.512 119.800 0.121 0.000 2.394 83 Q HA 0.252 4.592 4.340 -0.000 0.000 0.218 83 Q C 2.357 178.500 176.000 0.238 0.000 0.907 83 Q CA 1.428 57.358 55.803 0.211 0.000 0.919 83 Q CB 0.111 28.946 28.738 0.162 0.000 1.051 83 Q HN 0.563 nan 8.270 nan 0.000 0.538 84 A N 1.444 124.357 122.820 0.155 0.000 1.971 84 A HA -0.195 4.125 4.320 -0.000 0.000 0.222 84 A C -0.638 177.004 177.584 0.098 0.000 1.182 84 A CA 1.833 53.949 52.037 0.130 0.000 0.649 84 A CB -1.605 17.450 19.000 0.091 0.000 0.818 84 A HN 0.332 nan 8.150 nan 0.000 0.458 85 P HA -0.137 nan 4.420 nan 0.000 0.213 85 P C 1.862 179.139 177.300 -0.039 0.000 1.170 85 P CA 2.149 65.259 63.100 0.017 0.000 0.898 85 P CB -0.169 31.538 31.700 0.012 0.000 0.787 86 T N -2.847 111.653 114.554 -0.090 0.000 3.055 86 T HA 0.019 4.369 4.350 -0.000 0.000 0.265 86 T C 0.019 174.344 174.700 -0.625 0.000 1.111 86 T CA 0.444 62.325 62.100 -0.364 0.000 1.118 86 T CB -0.624 67.945 68.868 -0.499 0.000 0.909 86 T HN -0.168 nan 8.240 nan 0.000 0.501 87 F N 2.244 122.204 119.950 0.016 0.000 2.550 87 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 87 F C -2.656 173.157 175.800 0.022 0.000 1.219 87 F CA -2.904 55.107 58.000 0.018 0.000 1.203 87 F CB 1.262 40.272 39.000 0.017 0.000 1.436 87 F HN -0.054 nan 8.300 nan 0.000 0.541 88 P HA 0.069 nan 4.420 nan 0.000 0.264 88 P C 0.078 177.447 177.300 0.116 0.000 1.183 88 P CA 0.359 63.517 63.100 0.096 0.000 0.763 88 P CB 0.882 32.615 31.700 0.055 0.000 0.807 89 T N 0.619 115.235 114.554 0.103 0.000 2.916 89 T HA 0.441 4.791 4.350 -0.000 0.000 0.305 89 T C -0.563 174.187 174.700 0.083 0.000 1.119 89 T CA -0.562 61.593 62.100 0.092 0.000 1.008 89 T CB 0.814 69.737 68.868 0.091 0.000 1.129 89 T HN 0.086 nan 8.240 nan 0.000 0.480 90 T N 2.833 117.428 114.554 0.069 0.000 2.889 90 T HA 0.613 4.963 4.350 -0.000 0.000 0.291 90 T C -0.528 174.215 174.700 0.070 0.000 0.995 90 T CA -0.355 61.784 62.100 0.065 0.000 1.092 90 T CB 0.790 69.680 68.868 0.037 0.000 0.954 90 T HN 0.632 nan 8.240 nan 0.000 0.506 91 V N 1.822 121.795 119.914 0.098 0.000 2.760 91 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 91 V C 0.319 176.448 176.094 0.059 0.000 1.077 91 V CA -0.984 61.381 62.300 0.109 0.000 0.910 91 V CB 2.236 34.172 31.823 0.189 0.000 1.008 91 V HN 1.016 nan 8.190 nan 0.000 0.424 92 G N 2.423 111.225 108.800 0.004 0.000 2.530 92 G HA2 0.710 4.670 3.960 -0.000 0.000 0.316 92 G HA3 0.710 4.670 3.960 -0.000 0.000 0.316 92 G C -1.293 173.567 174.900 -0.066 0.000 1.298 92 G CA -0.567 44.485 45.100 -0.080 0.000 0.948 92 G HN 0.648 nan 8.290 nan 0.000 0.486 93 V N 0.229 120.078 119.914 -0.107 0.000 2.789 93 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 93 V C -0.538 175.461 176.094 -0.159 0.000 1.073 93 V CA -0.957 61.275 62.300 -0.114 0.000 0.921 93 V CB 1.605 33.439 31.823 0.018 0.000 1.009 93 V HN 1.008 nan 8.190 nan 0.000 0.426 94 C N 4.311 123.468 119.300 -0.237 0.000 3.050 94 C HA 0.541 5.001 4.460 -0.000 0.000 0.416 94 C C -1.656 173.245 174.990 -0.149 0.000 0.994 94 C CA -0.776 58.155 59.018 -0.145 0.000 1.222 94 C CB 0.270 27.970 27.740 -0.066 0.000 1.612 94 C HN 0.978 nan 8.230 nan 0.000 0.550 95 W N 5.301 126.628 121.300 0.046 0.000 2.322 95 W HA 0.641 5.301 4.660 -0.000 0.000 0.307 95 W C -0.144 176.406 176.519 0.051 0.000 1.220 95 W CA -0.398 56.979 57.345 0.053 0.000 1.210 95 W CB 1.486 30.985 29.460 0.064 0.000 1.223 95 W HN 0.580 nan 8.180 nan 0.000 0.511 96 V N 5.000 125.100 119.914 0.310 0.000 2.888 96 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 96 V C -2.081 174.118 176.094 0.175 0.000 1.114 96 V CA -2.503 59.914 62.300 0.195 0.000 0.940 96 V CB 2.348 34.247 31.823 0.126 0.000 1.021 96 V HN 0.311 nan 8.190 nan 0.000 0.426 97 P HA 0.055 nan 4.420 nan 0.000 0.264 97 P C 0.723 178.081 177.300 0.096 0.000 1.193 97 P CA 0.313 63.476 63.100 0.105 0.000 0.763 97 P CB 1.120 32.867 31.700 0.078 0.000 0.810 98 A N 4.081 126.959 122.820 0.097 0.000 2.104 98 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 98 A C 1.735 179.359 177.584 0.066 0.000 1.164 98 A CA 1.968 54.055 52.037 0.083 0.000 0.659 98 A CB -1.096 17.952 19.000 0.080 0.000 0.808 98 A HN 0.746 nan 8.150 nan 0.000 0.465 99 Q N -0.672 119.167 119.800 0.065 0.000 2.225 99 Q HA 0.391 4.731 4.340 -0.000 0.000 0.222 99 Q C 0.166 176.195 176.000 0.049 0.000 0.887 99 Q CA 0.437 56.273 55.803 0.054 0.000 0.958 99 Q CB -0.091 28.681 28.738 0.056 0.000 1.058 99 Q HN 0.270 nan 8.270 nan 0.000 0.459 100 S N 1.731 117.462 115.700 0.053 0.000 2.454 100 S HA 0.384 4.854 4.470 -0.000 0.000 0.306 100 S C -1.923 172.701 174.600 0.040 0.000 1.100 100 S CA -1.774 56.455 58.200 0.048 0.000 1.087 100 S CB 1.082 64.318 63.200 0.059 0.000 1.019 100 S HN 0.256 nan 8.310 nan 0.000 0.480 101 P HA 0.040 nan 4.420 nan 0.000 0.259 101 P C 0.448 177.762 177.300 0.024 0.000 1.307 101 P CA 0.129 63.245 63.100 0.026 0.000 0.768 101 P CB -0.556 31.157 31.700 0.022 0.000 1.199 102 V N -1.987 117.944 119.914 0.028 0.000 2.785 102 V HA 0.609 4.729 4.120 -0.000 0.000 0.300 102 V C -0.027 176.076 176.094 0.015 0.000 1.062 102 V CA -0.293 62.020 62.300 0.022 0.000 1.029 102 V CB 1.278 33.117 31.823 0.027 0.000 1.024 102 V HN 0.083 nan 8.190 nan 0.000 0.477 103 T N 3.179 117.737 114.554 0.007 0.000 2.912 103 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 103 T C -1.896 172.799 174.700 -0.008 0.000 1.030 103 T CA -1.795 60.305 62.100 0.000 0.000 1.020 103 T CB 1.833 70.701 68.868 0.001 0.000 1.056 103 T HN 0.636 nan 8.240 nan 0.000 0.480 104 P HA -0.054 nan 4.420 nan 0.000 0.218 104 P C 0.969 178.255 177.300 -0.022 0.000 1.146 104 P CA 1.162 64.247 63.100 -0.025 0.000 0.820 104 P CB 0.008 31.693 31.700 -0.026 0.000 0.778 105 A N -1.015 121.797 122.820 -0.014 0.000 2.206 105 A HA -0.097 4.223 4.320 -0.000 0.000 0.211 105 A C 1.706 179.282 177.584 -0.013 0.000 1.158 105 A CA 0.883 52.912 52.037 -0.013 0.000 0.761 105 A CB -0.669 18.326 19.000 -0.008 0.000 0.801 105 A HN 0.259 nan 8.150 nan 0.000 0.473 106 Q N -0.481 119.312 119.800 -0.012 0.000 2.219 106 Q HA 0.231 4.571 4.340 -0.000 0.000 0.209 106 Q C 1.039 177.030 176.000 -0.014 0.000 0.854 106 Q CA -0.482 55.316 55.803 -0.008 0.000 0.960 106 Q CB 0.281 29.020 28.738 0.001 0.000 1.116 106 Q HN 0.470 nan 8.270 nan 0.000 0.500 107 I N 1.407 121.960 120.570 -0.029 0.000 2.091 107 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 107 I C 2.286 178.375 176.117 -0.048 0.000 1.046 107 I CA 2.297 63.569 61.300 -0.046 0.000 1.306 107 I CB -1.494 36.463 38.000 -0.070 0.000 1.018 107 I HN 0.326 nan 8.210 nan 0.000 0.404 108 T N -1.643 112.880 114.554 -0.050 0.000 3.155 108 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 108 T C 1.468 176.154 174.700 -0.023 0.000 1.160 108 T CA 0.678 62.748 62.100 -0.049 0.000 1.075 108 T CB -0.219 68.620 68.868 -0.049 0.000 0.921 108 T HN 0.381 nan 8.240 nan 0.000 0.533 109 K N 0.381 120.776 120.400 -0.008 0.000 2.355 109 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 109 K C 0.148 176.767 176.600 0.031 0.000 1.039 109 K CA 0.056 56.349 56.287 0.010 0.000 1.075 109 K CB 0.759 33.265 32.500 0.009 0.000 0.870 109 K HN 0.207 nan 8.250 nan 0.000 0.540 110 T N 0.660 115.232 114.554 0.030 0.000 2.837 110 T HA 0.062 4.412 4.350 -0.000 0.000 0.285 110 T C 0.385 175.140 174.700 0.093 0.000 0.984 110 T CA -0.417 61.722 62.100 0.065 0.000 1.049 110 T CB 0.942 69.841 68.868 0.051 0.000 0.947 110 T HN 0.078 nan 8.240 nan 0.000 0.472 111 Y N 3.739 124.045 120.300 0.010 0.000 2.029 111 Y HA -0.271 4.279 4.550 -0.000 0.000 0.269 111 Y C 2.278 178.187 175.900 0.015 0.000 1.201 111 Y CA 2.507 60.615 58.100 0.013 0.000 1.115 111 Y CB -0.832 37.641 38.460 0.021 0.000 0.945 111 Y HN 0.758 nan 8.280 nan 0.000 0.497 112 G N -0.870 107.877 108.800 -0.089 0.000 2.394 112 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 112 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 112 G C 1.013 175.829 174.900 -0.141 0.000 1.165 112 G CA 0.359 45.353 45.100 -0.177 0.000 0.784 112 G HN 0.789 nan 8.290 nan 0.000 0.535 113 G N 0.220 108.971 108.800 -0.082 0.000 2.855 113 G HA2 0.154 4.114 3.960 -0.000 0.000 0.289 113 G HA3 0.154 4.114 3.960 -0.000 0.000 0.289 113 G C -0.160 174.638 174.900 -0.169 0.000 0.364 113 G CA 0.297 45.333 45.100 -0.105 0.000 1.168 113 G HN 0.538 nan 8.290 nan 0.000 0.195 114 Q N 0.731 120.389 119.800 -0.237 0.000 2.413 114 Q HA 0.611 4.951 4.340 -0.000 0.000 0.276 114 Q C -0.626 175.053 176.000 -0.536 0.000 1.099 114 Q CA -1.069 54.484 55.803 -0.418 0.000 0.814 114 Q CB 2.543 30.950 28.738 -0.552 0.000 1.379 114 Q HN 0.388 nan 8.270 nan 0.000 0.436 115 I N 1.994 122.195 120.570 -0.615 0.000 2.466 115 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 115 I C -1.060 174.755 176.117 -0.503 0.000 1.026 115 I CA -0.464 60.571 61.300 -0.442 0.000 1.078 115 I CB 1.046 38.922 38.000 -0.207 0.000 1.249 115 I HN 0.541 nan 8.210 nan 0.000 0.429 116 F N 4.261 124.204 119.950 -0.010 0.000 2.538 116 F HA 0.384 4.911 4.527 -0.000 0.000 0.325 116 F C 0.521 176.324 175.800 0.004 0.000 1.066 116 F CA -0.996 57.002 58.000 -0.004 0.000 0.946 116 F CB 1.588 40.586 39.000 -0.004 0.000 1.199 116 F HN 0.364 nan 8.300 nan 0.000 0.473 117 C N 5.304 124.744 119.300 0.233 0.000 2.627 117 C HA 0.495 4.955 4.460 -0.000 0.000 0.369 117 C C -0.128 174.925 174.990 0.105 0.000 1.246 117 C CA -0.843 58.253 59.018 0.130 0.000 1.663 117 C CB -2.236 25.558 27.740 0.090 0.000 1.778 117 C HN 0.439 nan 8.230 nan 0.000 0.516 118 I N 4.171 124.805 120.570 0.106 0.000 2.907 118 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 118 I C 1.260 177.416 176.117 0.065 0.000 1.189 118 I CA 1.839 63.178 61.300 0.064 0.000 1.376 118 I CB -1.553 36.486 38.000 0.064 0.000 1.420 118 I HN 0.935 nan 8.210 nan 0.000 0.544 119 G N 4.242 113.071 108.800 0.047 0.000 2.707 119 G HA2 0.291 4.251 3.960 -0.000 0.000 0.686 119 G HA3 0.291 4.251 3.960 -0.000 0.000 0.686 119 G C 0.366 175.289 174.900 0.039 0.000 1.315 119 G CA -0.367 44.761 45.100 0.047 0.000 0.832 119 G HN 1.472 nan 8.290 nan 0.000 0.573 120 G N -0.415 108.398 108.800 0.023 0.000 5.259 120 G HA2 0.271 4.231 3.960 -0.000 0.000 0.288 120 G HA3 0.271 4.231 3.960 -0.000 0.000 0.288 120 G C 1.497 176.397 174.900 0.000 0.000 1.534 120 G CA 1.976 47.079 45.100 0.005 0.000 1.031 120 G HN 2.738 nan 8.290 nan 0.000 0.724 121 A N 1.199 124.024 122.820 0.009 0.000 2.292 121 A HA 0.615 4.935 4.320 -0.000 0.000 0.265 121 A C 0.857 178.444 177.584 0.005 0.000 1.133 121 A CA 0.290 52.331 52.037 0.006 0.000 0.807 121 A CB 0.094 19.101 19.000 0.012 0.000 1.102 121 A HN 1.213 nan 8.150 nan 0.000 0.502 122 I N -0.048 120.524 120.570 0.004 0.000 2.648 122 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 122 I C 1.087 177.207 176.117 0.004 0.000 1.153 122 I CA 1.279 62.581 61.300 0.002 0.000 1.426 122 I CB 0.901 38.901 38.000 0.001 0.000 1.381 122 I HN 0.968 nan 8.210 nan 0.000 0.571 123 Q N 4.047 123.848 119.800 0.001 0.000 2.416 123 Q HA -0.222 4.118 4.340 -0.000 0.000 0.235 123 Q C 0.129 176.128 176.000 -0.002 0.000 0.773 123 Q CA 1.749 57.551 55.803 -0.001 0.000 1.286 123 Q CB -2.204 26.534 28.738 -0.001 0.000 1.556 123 Q HN 0.805 nan 8.270 nan 0.000 0.650 124 T N -2.412 112.144 114.554 0.003 0.000 3.332 124 T HA 0.477 4.827 4.350 -0.000 0.000 0.246 124 T C 0.763 175.463 174.700 0.000 0.000 0.943 124 T CA 0.163 62.266 62.100 0.005 0.000 0.922 124 T CB 0.201 69.080 68.868 0.020 0.000 1.086 124 T HN 0.205 nan 8.240 nan 0.000 0.590 125 L N 0.165 121.383 121.223 -0.007 0.000 2.806 125 L HA 0.438 4.778 4.340 -0.000 0.000 0.242 125 L C 0.989 177.849 176.870 -0.017 0.000 1.068 125 L CA 0.310 55.148 54.840 -0.004 0.000 0.923 125 L CB 0.066 42.130 42.059 0.008 0.000 1.364 125 L HN 0.190 nan 8.230 nan 0.000 0.511 126 S N 2.886 118.569 115.700 -0.029 0.000 2.558 126 S HA 0.091 4.561 4.470 -0.000 0.000 0.293 126 S C -2.300 172.254 174.600 -0.077 0.000 1.292 126 S CA -0.631 57.544 58.200 -0.042 0.000 1.063 126 S CB -0.065 63.108 63.200 -0.045 0.000 0.831 126 S HN 0.115 nan 8.310 nan 0.000 0.499 127 P HA 0.024 nan 4.420 nan 0.000 0.261 127 P C -0.439 176.748 177.300 -0.189 0.000 1.183 127 P CA 0.082 63.081 63.100 -0.168 0.000 0.761 127 P CB 0.374 31.939 31.700 -0.225 0.000 0.785 128 L N 4.558 125.640 121.223 -0.236 0.000 2.439 128 L HA 0.400 4.740 4.340 -0.000 0.000 0.261 128 L C 0.675 177.444 176.870 -0.169 0.000 1.153 128 L CA -0.572 54.105 54.840 -0.272 0.000 0.808 128 L CB 0.415 42.172 42.059 -0.503 0.000 1.126 128 L HN 0.341 nan 8.230 nan 0.000 0.460 129 I N 2.313 122.825 120.570 -0.097 0.000 2.534 129 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 129 I C -0.932 175.251 176.117 0.111 0.000 1.094 129 I CA -0.446 60.886 61.300 0.053 0.000 1.055 129 I CB 2.117 40.127 38.000 0.016 0.000 1.225 129 I HN 0.083 nan 8.210 nan 0.000 0.435 130 V N 6.083 126.154 119.914 0.260 0.000 2.304 130 V HA 0.300 4.420 4.120 -0.000 0.000 0.278 130 V C 0.145 176.556 176.094 0.529 0.000 1.018 130 V CA -0.861 61.649 62.300 0.352 0.000 0.814 130 V CB 1.196 33.249 31.823 0.383 0.000 1.021 130 V HN 0.600 nan 8.190 nan 0.000 0.440 131 K N 2.945 123.518 120.400 0.288 0.000 2.379 131 K HA 0.219 4.539 4.320 -0.000 0.000 0.284 131 K C 0.225 176.816 176.600 -0.015 0.000 1.044 131 K CA -0.189 56.201 56.287 0.171 0.000 0.974 131 K CB 0.758 33.239 32.500 -0.032 0.000 0.962 131 K HN 0.772 nan 8.250 nan 0.000 0.474 132 C N 5.751 124.757 119.300 -0.491 0.000 2.632 132 C HA 0.211 4.671 4.460 -0.000 0.000 0.415 132 C C -2.147 172.532 174.990 -0.519 0.000 1.332 132 C CA -1.600 56.612 59.018 -1.343 0.000 1.874 132 C CB -0.550 25.883 27.740 -2.179 0.000 2.596 132 C HN 0.576 nan 8.230 nan 0.000 0.590 133 P HA 0.101 nan 4.420 nan 0.000 0.247 133 P C 0.768 177.994 177.300 -0.125 0.000 1.756 133 P CA -0.117 62.903 63.100 -0.134 0.000 1.117 133 P CB 0.139 31.820 31.700 -0.030 0.000 1.869 134 L N 1.544 122.680 121.223 -0.144 0.000 2.349 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.220 134 L C 1.655 178.486 176.870 -0.066 0.000 1.130 134 L CA 1.780 56.556 54.840 -0.106 0.000 0.791 134 L CB -1.378 40.625 42.059 -0.092 0.000 0.918 134 L HN 0.278 nan 8.230 nan 0.000 0.444 135 E N -0.312 119.855 120.200 -0.054 0.000 2.085 135 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 135 E C 2.235 178.822 176.600 -0.021 0.000 0.994 135 E CA 1.405 57.785 56.400 -0.033 0.000 0.801 135 E CB -0.287 29.399 29.700 -0.024 0.000 0.743 135 E HN 0.474 nan 8.360 nan 0.000 0.453 136 M N -1.050 118.543 119.600 -0.012 0.000 2.486 136 M HA 0.142 4.622 4.480 -0.000 0.000 0.264 136 M C 0.752 177.056 176.300 0.006 0.000 1.125 136 M CA 0.052 55.358 55.300 0.010 0.000 1.144 136 M CB 0.184 32.809 32.600 0.042 0.000 1.353 136 M HN 0.088 nan 8.290 nan 0.000 0.466 137 M N 0.223 119.815 119.600 -0.013 0.000 1.801 137 M HA 0.120 4.600 4.480 -0.000 0.000 0.198 137 M C 0.178 176.458 176.300 -0.034 0.000 1.248 137 M CA 0.554 55.846 55.300 -0.013 0.000 0.893 137 M CB 0.387 32.964 32.600 -0.039 0.000 1.199 137 M HN -0.153 nan 8.290 nan 0.000 0.482 138 Q N 1.505 121.281 119.800 -0.041 0.000 2.607 138 Q HA 0.310 4.650 4.340 -0.000 0.000 0.247 138 Q C -2.162 173.774 176.000 -0.106 0.000 1.033 138 Q CA -1.862 53.885 55.803 -0.094 0.000 0.769 138 Q CB 0.746 29.434 28.738 -0.083 0.000 1.169 138 Q HN 0.329 nan 8.270 nan 0.000 0.508 139 P HA -0.178 nan 4.420 nan 0.000 0.219 139 P C 0.206 177.462 177.300 -0.073 0.000 1.144 139 P CA 0.635 63.690 63.100 -0.075 0.000 0.806 139 P CB 0.261 31.920 31.700 -0.068 0.000 0.771 140 R N 0.909 121.311 120.500 -0.163 0.000 2.498 140 R HA 0.047 4.387 4.340 -0.000 0.000 0.334 140 R C 1.155 177.463 176.300 0.012 0.000 1.106 140 R CA 0.082 56.100 56.100 -0.137 0.000 0.995 140 R CB -0.424 29.555 30.300 -0.536 0.000 0.989 140 R HN 0.087 nan 8.270 nan 0.000 0.455 141 V N 2.603 122.547 119.914 0.050 0.000 3.354 141 V HA 0.037 4.157 4.120 -0.000 0.000 0.258 141 V C 0.507 176.650 176.094 0.080 0.000 1.159 141 V CA 1.083 63.420 62.300 0.063 0.000 1.125 141 V CB -0.078 31.766 31.823 0.036 0.000 0.774 141 V HN 0.556 nan 8.190 nan 0.000 0.464 142 K N 0.317 120.782 120.400 0.108 0.000 2.651 142 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 142 K C -1.420 175.259 176.600 0.131 0.000 1.017 142 K CA -0.401 55.939 56.287 0.087 0.000 0.897 142 K CB 1.597 34.118 32.500 0.036 0.000 1.262 142 K HN 0.194 nan 8.250 nan 0.000 0.460 143 D N 0.207 120.686 120.400 0.131 0.000 2.958 143 D HA 0.347 4.987 4.640 -0.000 0.000 0.306 143 D C 0.377 176.679 176.300 0.003 0.000 1.226 143 D CA -0.386 53.718 54.000 0.173 0.000 1.032 143 D CB 1.715 42.761 40.800 0.410 0.000 1.400 143 D HN 0.255 nan 8.370 nan 0.000 0.587 144 S N -1.063 114.672 115.700 0.060 0.000 2.453 144 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 144 S C 0.574 175.127 174.600 -0.078 0.000 1.005 144 S CA 0.690 58.886 58.200 -0.006 0.000 0.949 144 S CB -0.426 62.831 63.200 0.094 0.000 0.774 144 S HN 0.363 nan 8.310 nan 0.000 0.510 145 I N -1.692 118.779 120.570 -0.164 0.000 3.354 145 I HA 0.488 4.658 4.170 -0.000 0.000 0.316 145 I C -1.018 174.937 176.117 -0.269 0.000 1.182 145 I CA -1.456 59.710 61.300 -0.224 0.000 0.942 145 I CB 0.922 38.743 38.000 -0.297 0.000 1.299 145 I HN -0.287 nan 8.210 nan 0.000 0.473 146 Q N 1.016 120.689 119.800 -0.213 0.000 2.340 146 Q HA 0.503 4.843 4.340 -0.000 0.000 0.259 146 Q C -1.556 174.370 176.000 -0.122 0.000 0.964 146 Q CA -0.478 55.256 55.803 -0.115 0.000 0.900 146 Q CB 1.187 29.898 28.738 -0.045 0.000 1.228 146 Q HN 0.495 nan 8.270 nan 0.000 0.449 147 Y N 1.068 121.380 120.300 0.020 0.000 2.289 147 Y HA 0.098 4.648 4.550 -0.000 0.000 0.332 147 Y C 1.232 177.145 175.900 0.022 0.000 1.324 147 Y CA -0.221 57.893 58.100 0.023 0.000 1.478 147 Y CB 0.720 39.196 38.460 0.028 0.000 1.378 147 Y HN 0.503 nan 8.280 nan 0.000 0.558 148 L N -1.090 120.260 121.223 0.212 0.000 2.624 148 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 148 L C 0.576 177.508 176.870 0.104 0.000 1.046 148 L CA 0.153 55.066 54.840 0.122 0.000 0.872 148 L CB -0.230 41.881 42.059 0.087 0.000 1.190 148 L HN 0.503 nan 8.230 nan 0.000 0.487 149 D N 0.584 121.044 120.400 0.100 0.000 2.368 149 D HA -0.050 4.590 4.640 -0.000 0.000 0.250 149 D C 1.006 177.338 176.300 0.054 0.000 1.142 149 D CA 0.123 54.162 54.000 0.066 0.000 0.925 149 D CB -0.214 40.612 40.800 0.043 0.000 0.896 149 D HN 0.082 nan 8.370 nan 0.000 0.525 150 S N 0.865 116.608 115.700 0.071 0.000 2.559 150 S HA 0.080 4.550 4.470 -0.000 0.000 0.282 150 S C -2.332 172.314 174.600 0.077 0.000 1.336 150 S CA -1.222 57.015 58.200 0.061 0.000 1.037 150 S CB 0.557 63.807 63.200 0.083 0.000 0.853 150 S HN -0.120 nan 8.310 nan 0.000 0.523 151 P HA 0.210 nan 4.420 nan 0.000 0.267 151 P C -1.012 176.415 177.300 0.213 0.000 1.205 151 P CA 0.066 63.242 63.100 0.128 0.000 0.765 151 P CB 0.354 32.083 31.700 0.047 0.000 0.828 152 K N 3.741 124.311 120.400 0.283 0.000 2.378 152 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 152 K C -1.623 175.146 176.600 0.281 0.000 0.931 152 K CA -0.975 55.455 56.287 0.239 0.000 0.794 152 K CB 1.234 33.818 32.500 0.140 0.000 1.181 152 K HN 0.235 nan 8.250 nan 0.000 0.425 153 L N 5.220 126.513 121.223 0.116 0.000 2.309 153 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 153 L C -1.535 175.227 176.870 -0.180 0.000 1.036 153 L CA -0.412 54.295 54.840 -0.222 0.000 0.806 153 L CB 1.182 42.985 42.059 -0.427 0.000 1.220 153 L HN 0.640 nan 8.230 nan 0.000 0.429 154 L N 6.067 127.147 121.223 -0.239 0.000 2.346 154 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 154 L C -0.748 176.023 176.870 -0.165 0.000 1.007 154 L CA -0.630 54.123 54.840 -0.145 0.000 0.818 154 L CB 1.999 44.002 42.059 -0.094 0.000 1.284 154 L HN 0.592 nan 8.230 nan 0.000 0.424 155 I N 1.421 121.928 120.570 -0.104 0.000 2.752 155 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 155 I C -0.868 175.221 176.117 -0.047 0.000 1.219 155 I CA -0.325 60.926 61.300 -0.081 0.000 1.030 155 I CB 2.692 40.647 38.000 -0.075 0.000 1.259 155 I HN 0.630 nan 8.210 nan 0.000 0.423 156 S N 6.349 122.029 115.700 -0.033 0.000 2.614 156 S HA 0.694 5.164 4.470 -0.000 0.000 0.288 156 S C -1.203 173.396 174.600 -0.002 0.000 1.137 156 S CA -0.749 57.439 58.200 -0.019 0.000 0.992 156 S CB 1.647 64.831 63.200 -0.026 0.000 1.026 156 S HN 0.342 nan 8.310 nan 0.000 0.486 157 I N 2.837 123.410 120.570 0.006 0.000 2.406 157 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 157 I C -0.243 175.884 176.117 0.017 0.000 0.999 157 I CA -0.406 60.906 61.300 0.019 0.000 1.124 157 I CB 1.589 39.603 38.000 0.024 0.000 1.289 157 I HN 0.732 nan 8.210 nan 0.000 0.441 158 T N 5.679 120.247 114.554 0.024 0.000 3.053 158 T HA 0.535 4.885 4.350 -0.000 0.000 0.363 158 T C 0.469 175.188 174.700 0.031 0.000 1.239 158 T CA -0.391 61.722 62.100 0.022 0.000 1.071 158 T CB 0.888 69.768 68.868 0.020 0.000 1.089 158 T HN 0.714 nan 8.240 nan 0.000 0.527 159 A N 2.854 125.688 122.820 0.024 0.000 2.366 159 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 159 A C 0.639 178.245 177.584 0.036 0.000 1.084 159 A CA -0.408 51.643 52.037 0.024 0.000 0.794 159 A CB 0.201 19.201 19.000 -0.001 0.000 1.034 159 A HN 0.632 nan 8.150 nan 0.000 0.491 160 Q N 0.915 120.748 119.800 0.056 0.000 2.386 160 Q HA 0.146 4.486 4.340 -0.000 0.000 0.282 160 Q C -1.328 174.709 176.000 0.061 0.000 1.050 160 Q CA -0.495 55.364 55.803 0.094 0.000 0.918 160 Q CB 0.491 29.352 28.738 0.205 0.000 1.266 160 Q HN 0.513 nan 8.270 nan 0.000 0.423 161 P HA -0.132 nan 4.420 nan 0.000 0.215 161 P C -0.144 177.183 177.300 0.045 0.000 1.157 161 P CA 1.410 64.537 63.100 0.044 0.000 0.868 161 P CB -0.106 31.621 31.700 0.044 0.000 0.788 162 T N -1.899 112.703 114.554 0.080 0.000 3.477 162 T HA 0.636 4.986 4.350 -0.000 0.000 0.347 162 T C 0.566 175.310 174.700 0.074 0.000 1.567 162 T CA -0.711 61.441 62.100 0.087 0.000 1.169 162 T CB -0.695 68.251 68.868 0.129 0.000 1.196 162 T HN 0.291 nan 8.240 nan 0.000 0.768 163 A N 4.876 127.676 122.820 -0.033 0.000 2.641 163 A HA 0.271 4.591 4.320 -0.000 0.000 0.228 163 A C -1.409 175.884 177.584 -0.485 0.000 1.049 163 A CA -0.609 51.318 52.037 -0.183 0.000 0.779 163 A CB -0.345 18.572 19.000 -0.139 0.000 0.947 163 A HN 0.664 nan 8.150 nan 0.000 0.498 164 P HA 0.206 nan 4.420 nan 0.000 0.276 164 P C -2.052 174.873 177.300 -0.625 0.000 1.244 164 P CA -1.490 60.605 63.100 -1.674 0.000 0.801 164 P CB 0.561 31.345 31.700 -1.525 0.000 1.006 165 P HA -0.095 nan 4.420 nan 0.000 0.216 165 P C 0.494 177.705 177.300 -0.149 0.000 1.150 165 P CA 1.613 64.617 63.100 -0.160 0.000 0.837 165 P CB 0.174 31.845 31.700 -0.049 0.000 0.786 166 A N -0.860 121.866 122.820 -0.156 0.000 2.483 166 A HA 0.573 4.893 4.320 -0.000 0.000 0.286 166 A C -0.310 177.204 177.584 -0.117 0.000 1.207 166 A CA -0.461 51.503 52.037 -0.121 0.000 0.764 166 A CB 0.566 19.516 19.000 -0.084 0.000 1.341 166 A HN 0.002 nan 8.150 nan 0.000 0.428 167 S N 0.236 115.885 115.700 -0.084 0.000 2.558 167 S HA 0.252 4.722 4.470 -0.000 0.000 0.288 167 S C 1.329 175.942 174.600 0.022 0.000 1.318 167 S CA 0.435 58.622 58.200 -0.021 0.000 1.056 167 S CB 0.569 63.777 63.200 0.013 0.000 0.853 167 S HN 1.057 nan 8.310 nan 0.000 0.505 168 T N -2.946 111.638 114.554 0.050 0.000 3.057 168 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 168 T C 0.659 175.423 174.700 0.107 0.000 1.094 168 T CA 0.257 62.409 62.100 0.087 0.000 1.088 168 T CB -0.838 68.092 68.868 0.104 0.000 0.934 168 T HN 0.933 nan 8.240 nan 0.000 0.497 169 C N 0.125 119.500 119.300 0.125 0.000 3.284 169 C HA 0.763 5.223 4.460 -0.000 0.000 0.338 169 C C -1.103 173.990 174.990 0.172 0.000 1.237 169 C CA -1.954 57.148 59.018 0.141 0.000 1.276 169 C CB 0.473 28.281 27.740 0.112 0.000 1.601 169 C HN 0.415 nan 8.230 nan 0.000 0.494 170 I N 1.937 122.590 120.570 0.138 0.000 2.354 170 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 170 I C -0.416 175.682 176.117 -0.031 0.000 0.989 170 I CA -0.528 60.752 61.300 -0.034 0.000 1.188 170 I CB 1.395 39.303 38.000 -0.152 0.000 1.342 170 I HN 0.581 nan 8.210 nan 0.000 0.457 171 I N 5.941 126.425 120.570 -0.143 0.000 2.354 171 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 171 I C 0.307 176.358 176.117 -0.110 0.000 1.007 171 I CA -0.186 61.086 61.300 -0.047 0.000 1.167 171 I CB 1.538 39.510 38.000 -0.047 0.000 1.320 171 I HN 0.626 nan 8.210 nan 0.000 0.458 172 T N 2.879 117.431 114.554 -0.003 0.000 2.940 172 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 172 T C -0.628 174.047 174.700 -0.042 0.000 1.033 172 T CA -0.821 61.250 62.100 -0.049 0.000 1.033 172 T CB 2.418 71.260 68.868 -0.042 0.000 1.079 172 T HN 0.179 nan 8.240 nan 0.000 0.496 173 V N 1.474 121.346 119.914 -0.069 0.000 2.540 173 V HA 0.706 4.826 4.120 -0.000 0.000 0.302 173 V C -0.530 175.396 176.094 -0.281 0.000 1.035 173 V CA -0.284 61.965 62.300 -0.085 0.000 0.873 173 V CB 2.080 33.962 31.823 0.098 0.000 0.992 173 V HN 1.203 nan 8.190 nan 0.000 0.428 174 S N 2.762 117.991 115.700 -0.785 0.000 2.671 174 S HA 1.025 5.495 4.470 -0.000 0.000 0.299 174 S C -0.068 173.530 174.600 -1.668 0.000 1.116 174 S CA -0.107 57.304 58.200 -1.316 0.000 0.912 174 S CB 2.035 64.340 63.200 -1.491 0.000 1.130 174 S HN 1.362 nan 8.310 nan 0.000 0.501 175 G N 0.152 107.941 108.800 -1.686 0.000 2.313 175 G HA2 0.486 4.446 3.960 -0.000 0.000 0.296 175 G HA3 0.486 4.446 3.960 -0.000 0.000 0.296 175 G C -1.779 172.764 174.900 -0.594 0.000 1.356 175 G CA -0.607 43.958 45.100 -0.891 0.000 0.833 175 G HN 0.691 nan 8.290 nan 0.000 0.552 176 T N 0.490 115.003 114.554 -0.069 0.000 2.876 176 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 176 T C -0.109 174.700 174.700 0.181 0.000 1.014 176 T CA -0.451 61.697 62.100 0.080 0.000 0.986 176 T CB 1.695 70.611 68.868 0.080 0.000 1.021 176 T HN 0.501 nan 8.240 nan 0.000 0.458 177 L N 1.387 122.736 121.223 0.210 0.000 2.334 177 L HA 0.770 5.110 4.340 -0.000 0.000 0.270 177 L C 0.237 177.156 176.870 0.081 0.000 1.018 177 L CA -0.873 54.063 54.840 0.160 0.000 0.811 177 L CB 1.940 44.093 42.059 0.157 0.000 1.271 177 L HN 0.609 nan 8.230 nan 0.000 0.443 178 S N 3.206 118.939 115.700 0.056 0.000 2.746 178 S HA 0.640 5.110 4.470 -0.000 0.000 0.273 178 S C -0.694 173.919 174.600 0.021 0.000 1.172 178 S CA -0.766 57.451 58.200 0.029 0.000 1.116 178 S CB 0.437 63.660 63.200 0.039 0.000 1.057 178 S HN 0.534 nan 8.310 nan 0.000 0.483 179 M N 4.288 123.848 119.600 -0.067 0.000 2.644 179 M HA 0.726 5.206 4.480 -0.000 0.000 0.304 179 M C -0.887 175.294 176.300 -0.199 0.000 1.215 179 M CA -0.724 54.496 55.300 -0.133 0.000 0.871 179 M CB 2.294 34.763 32.600 -0.219 0.000 1.740 179 M HN 0.756 nan 8.290 nan 0.000 0.464 180 H N -1.426 117.586 119.070 -0.097 0.000 2.948 180 H HA 0.495 5.051 4.556 -0.000 0.000 0.315 180 H C -1.405 174.065 175.328 0.237 0.000 1.360 180 H CA -0.591 55.453 56.048 -0.007 0.000 1.125 180 H CB 1.407 31.178 29.762 0.016 0.000 1.844 180 H HN 0.943 nan 8.280 nan 0.000 0.529 181 S N 1.241 117.147 115.700 0.344 0.000 3.392 181 S HA -0.102 4.368 4.470 -0.000 0.000 0.693 181 S C -2.812 171.940 174.600 0.253 0.000 0.620 181 S CA -0.125 58.260 58.200 0.309 0.000 1.452 181 S CB -0.889 62.516 63.200 0.342 0.000 0.988 181 S HN 0.620 nan 8.310 nan 0.000 0.932 182 P HA 0.135 nan 4.420 nan 0.000 0.265 182 P C -0.262 177.075 177.300 0.061 0.000 1.193 182 P CA -0.423 62.754 63.100 0.127 0.000 0.765 182 P CB 0.445 32.205 31.700 0.100 0.000 0.823 183 L N 5.568 126.803 121.223 0.021 0.000 2.288 183 L HA 0.217 4.557 4.340 -0.000 0.000 0.283 183 L C -0.258 176.631 176.870 0.032 0.000 1.072 183 L CA -0.563 54.278 54.840 0.001 0.000 0.862 183 L CB -0.301 41.730 42.059 -0.048 0.000 1.245 183 L HN 0.267 nan 8.230 nan 0.000 0.432 184 I N 4.520 125.105 120.570 0.025 0.000 2.992 184 I HA -0.041 4.129 4.170 -0.000 0.000 0.309 184 I C 0.949 177.083 176.117 0.028 0.000 1.170 184 I CA 0.715 62.032 61.300 0.029 0.000 1.862 184 I CB -1.329 36.683 38.000 0.020 0.000 1.579 184 I HN 0.549 nan 8.210 nan 0.000 0.885 185 T N 3.445 118.033 114.554 0.057 0.000 2.762 185 T HA 0.277 4.627 4.350 -0.000 0.000 0.272 185 T C -0.608 174.136 174.700 0.072 0.000 0.982 185 T CA -0.610 61.519 62.100 0.049 0.000 1.013 185 T CB 1.889 70.776 68.868 0.031 0.000 1.309 185 T HN 0.523 nan 8.240 nan 0.000 0.572 186 D N 0.266 120.704 120.400 0.063 0.000 2.317 186 D HA 0.277 4.917 4.640 -0.000 0.000 0.252 186 D C 1.086 177.461 176.300 0.124 0.000 1.174 186 D CA -0.137 53.900 54.000 0.063 0.000 0.866 186 D CB 1.085 41.905 40.800 0.035 0.000 1.127 186 D HN 0.537 nan 8.370 nan 0.000 0.467 187 T N -0.197 114.412 114.554 0.093 0.000 3.105 187 T HA 0.013 4.363 4.350 -0.000 0.000 0.253 187 T C 1.788 176.519 174.700 0.052 0.000 1.047 187 T CA 0.265 62.421 62.100 0.094 0.000 0.944 187 T CB -0.350 68.476 68.868 -0.069 0.000 1.016 187 T HN 0.328 nan 8.240 nan 0.000 0.544 188 S N 1.804 117.530 115.700 0.043 0.000 2.413 188 S HA -0.101 4.369 4.470 -0.000 0.000 0.237 188 S C 0.968 175.589 174.600 0.035 0.000 1.044 188 S CA 1.330 59.546 58.200 0.026 0.000 1.024 188 S CB -1.010 62.202 63.200 0.021 0.000 0.829 188 S HN 0.942 nan 8.310 nan 0.000 0.475 189 T N 0.000 114.594 114.554 0.067 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.146 62.100 0.077 0.000 1.349 189 T CB 0.000 68.893 68.868 0.041 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658