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 3e47_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.068 176.000 0.114 0.000 1.003 -9 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 -9 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 -8 F N 2.836 122.774 119.950 -0.019 0.000 2.438 -8 F HA 0.371 4.898 4.527 -0.000 0.000 0.356 -8 F C -0.106 175.676 175.800 -0.030 0.000 1.099 -8 F CA -0.093 57.895 58.000 -0.020 0.000 1.185 -8 F CB 0.424 39.413 39.000 -0.020 0.000 1.115 -8 F HN 0.488 nan 8.300 nan 0.000 0.526 -7 N N 8.077 126.333 118.700 -0.740 0.000 2.469 -7 N HA 0.310 5.050 4.740 -0.000 0.000 0.253 -7 N C -1.823 173.007 175.510 -1.134 0.000 0.970 -7 N CA -1.887 50.753 53.050 -0.682 0.000 0.940 -7 N CB 1.352 39.634 38.487 -0.341 0.000 1.128 -7 N HN 0.401 nan 8.380 nan 0.000 0.503 -6 P HA -0.074 nan 4.420 nan 0.000 0.234 -6 P C -0.692 176.141 177.300 -0.779 0.000 1.167 -6 P CA 0.864 63.504 63.100 -0.766 0.000 0.763 -6 P CB 0.133 31.595 31.700 -0.397 0.000 0.835 -5 Y N -0.284 119.635 120.300 -0.635 0.000 2.567 -5 Y HA 0.669 5.219 4.550 -0.000 0.000 0.333 -5 Y C 1.172 176.534 175.900 -0.897 0.000 1.106 -5 Y CA -0.570 56.889 58.100 -1.069 0.000 1.157 -5 Y CB 2.003 39.919 38.460 -0.907 0.000 1.277 -5 Y HN -0.143 nan 8.280 nan 0.000 0.490 -4 G N 0.047 108.336 108.800 -0.851 0.000 2.649 -4 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 -4 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 -4 G C -2.398 172.537 174.900 0.059 0.000 1.426 -4 G CA -0.633 44.363 45.100 -0.174 0.000 0.794 -4 G HN 0.408 nan 8.290 nan 0.000 0.483 -3 D N -1.144 119.326 120.400 0.118 0.000 2.593 -3 D HA 0.330 4.970 4.640 -0.000 0.000 0.251 -3 D C -0.191 176.202 176.300 0.155 0.000 1.140 -3 D CA -0.651 53.443 54.000 0.157 0.000 0.855 -3 D CB 1.404 42.254 40.800 0.084 0.000 1.267 -3 D HN 0.279 nan 8.370 nan 0.000 0.532 -2 N N 2.085 120.889 118.700 0.172 0.000 2.273 -2 N HA 0.402 5.142 4.740 -0.000 0.000 0.231 -2 N C 0.722 176.282 175.510 0.083 0.000 1.134 -2 N CA -0.160 52.958 53.050 0.114 0.000 0.856 -2 N CB 1.114 39.661 38.487 0.101 0.000 1.068 -2 N HN 0.615 nan 8.380 nan 0.000 0.510 2 T N 0.326 114.895 114.554 0.025 0.000 1.787 2 T HA 0.043 4.393 4.350 -0.000 0.000 0.688 2 T C -0.955 173.826 174.700 0.136 0.000 1.143 2 T CA -0.210 61.882 62.100 -0.013 0.000 3.366 2 T CB -0.232 68.534 68.868 -0.170 0.000 2.220 2 T HN 0.432 nan 8.240 nan 0.000 0.442 3 I N -0.599 120.018 120.570 0.078 0.000 3.074 3 I HA 0.983 5.153 4.170 -0.000 0.000 0.310 3 I C -1.569 174.636 176.117 0.145 0.000 1.153 3 I CA -1.516 59.884 61.300 0.167 0.000 0.993 3 I CB 2.151 40.177 38.000 0.043 0.000 1.237 3 I HN 0.650 nan 8.210 nan 0.000 0.443 4 L N 2.512 123.863 121.223 0.213 0.000 2.493 4 L HA 0.890 5.230 4.340 -0.000 0.000 0.265 4 L C -0.809 176.128 176.870 0.113 0.000 0.954 4 L CA 0.062 54.999 54.840 0.162 0.000 0.844 4 L CB 2.023 44.261 42.059 0.297 0.000 1.302 4 L HN 0.899 nan 8.230 nan 0.000 0.405 5 G N 5.425 114.265 108.800 0.066 0.000 2.544 5 G HA2 0.702 4.662 3.960 -0.000 0.000 0.313 5 G HA3 0.702 4.662 3.960 -0.000 0.000 0.313 5 G C -1.365 173.554 174.900 0.032 0.000 1.316 5 G CA -0.367 44.764 45.100 0.052 0.000 0.944 5 G HN 0.569 nan 8.290 nan 0.000 0.489 6 I N 1.624 122.212 120.570 0.029 0.000 2.466 6 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 6 I C 0.233 176.303 176.117 -0.078 0.000 1.026 6 I CA -1.007 60.292 61.300 -0.001 0.000 1.078 6 I CB 2.380 40.405 38.000 0.042 0.000 1.249 6 I HN 0.557 nan 8.210 nan 0.000 0.429 7 A N 5.095 127.838 122.820 -0.128 0.000 2.260 7 A HA 0.715 5.035 4.320 -0.000 0.000 0.312 7 A C 0.480 177.802 177.584 -0.437 0.000 1.321 7 A CA -0.239 51.643 52.037 -0.259 0.000 0.928 7 A CB 0.307 19.189 19.000 -0.198 0.000 1.158 7 A HN 0.857 nan 8.150 nan 0.000 0.542 8 G N 0.802 109.031 108.800 -0.953 0.000 2.489 8 G HA2 0.383 4.343 3.960 -0.000 0.000 0.271 8 G HA3 0.383 4.343 3.960 -0.000 0.000 0.271 8 G C -0.020 174.384 174.900 -0.827 0.000 1.427 8 G CA -0.446 43.858 45.100 -1.327 0.000 1.057 8 G HN 0.776 nan 8.290 nan 0.000 0.532 9 E N -0.142 119.742 120.200 -0.528 0.000 2.259 9 E HA 0.434 4.784 4.350 -0.000 0.000 0.281 9 E C 1.009 177.532 176.600 -0.127 0.000 1.027 9 E CA -0.021 56.189 56.400 -0.316 0.000 0.838 9 E CB 0.430 30.011 29.700 -0.199 0.000 1.066 9 E HN 0.802 nan 8.360 nan 0.000 0.401 10 G N 3.335 112.147 108.800 0.020 0.000 3.475 10 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.356 10 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.356 10 G C -0.040 174.865 174.900 0.009 0.000 0.745 10 G CA 0.484 45.597 45.100 0.021 0.000 1.172 10 G HN 0.574 nan 8.290 nan 0.000 0.372 11 F N -0.060 119.880 119.950 -0.017 0.000 2.364 11 F HA 0.868 5.394 4.527 -0.000 0.000 0.316 11 F C 0.334 176.139 175.800 0.008 0.000 1.133 11 F CA -0.651 57.352 58.000 0.006 0.000 1.051 11 F CB 1.277 40.287 39.000 0.017 0.000 1.342 11 F HN 1.138 nan 8.300 nan 0.000 0.507 12 A N 0.080 122.900 122.820 -0.001 0.000 2.605 12 A HA 0.583 4.903 4.320 -0.000 0.000 0.294 12 A C -0.371 177.285 177.584 0.120 0.000 1.062 12 A CA -0.080 51.900 52.037 -0.095 0.000 0.682 12 A CB 1.062 20.022 19.000 -0.066 0.000 1.278 12 A HN 1.685 nan 8.150 nan 0.000 0.410 13 V N -0.596 119.377 119.914 0.099 0.000 3.177 13 V HA 0.280 4.400 4.120 -0.000 0.000 0.219 13 V C 1.790 177.933 176.094 0.082 0.000 1.344 13 V CA 1.359 63.735 62.300 0.126 0.000 1.324 13 V CB -1.127 30.799 31.823 0.171 0.000 1.165 13 V HN 1.088 nan 8.190 nan 0.000 0.510 14 K N 1.855 122.381 120.400 0.210 0.000 2.893 14 K HA -0.304 4.016 4.320 -0.000 0.000 0.199 14 K C 0.669 177.370 176.600 0.168 0.000 0.935 14 K CA 2.588 58.972 56.287 0.161 0.000 0.816 14 K CB -0.554 32.004 32.500 0.096 0.000 1.415 14 K HN 1.938 nan 8.250 nan 0.000 0.534 15 A N -3.151 119.683 122.820 0.024 0.000 2.445 15 A HA 0.403 4.723 4.320 -0.000 0.000 0.677 15 A C -0.182 177.371 177.584 -0.051 0.000 0.190 15 A CA -0.263 51.732 52.037 -0.070 0.000 0.101 15 A CB -1.074 17.816 19.000 -0.183 0.000 3.911 15 A HN 0.849 nan 8.150 nan 0.000 0.544 16 G N 0.388 109.082 108.800 -0.176 0.000 2.702 16 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 16 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 16 G C -1.042 173.809 174.900 -0.083 0.000 1.463 16 G CA 0.415 45.503 45.100 -0.020 0.000 0.890 16 G HN 1.852 nan 8.290 nan 0.000 0.534 17 D N -0.378 120.101 120.400 0.131 0.000 2.361 17 D HA 0.300 4.940 4.640 -0.000 0.000 0.239 17 D C 1.245 177.587 176.300 0.070 0.000 1.200 17 D CA 0.326 54.393 54.000 0.112 0.000 0.915 17 D CB 1.067 42.008 40.800 0.234 0.000 1.170 17 D HN 0.543 nan 8.370 nan 0.000 0.444 18 T N -2.796 111.821 114.554 0.106 0.000 3.176 18 T HA 0.122 4.472 4.350 -0.000 0.000 0.263 18 T C 0.665 175.395 174.700 0.049 0.000 1.021 18 T CA -0.713 61.419 62.100 0.054 0.000 0.905 18 T CB -0.153 68.815 68.868 0.167 0.000 1.057 18 T HN 0.474 nan 8.240 nan 0.000 0.558 19 R N 1.552 122.096 120.500 0.073 0.000 2.404 19 R HA 0.401 4.741 4.340 -0.000 0.000 0.291 19 R C -0.867 175.458 176.300 0.042 0.000 1.025 19 R CA -0.579 55.562 56.100 0.068 0.000 0.991 19 R CB 0.522 30.873 30.300 0.084 0.000 1.053 19 R HN 0.226 nan 8.270 nan 0.000 0.479 20 N N 4.531 123.255 118.700 0.039 0.000 2.410 20 N HA 0.285 5.025 4.740 -0.000 0.000 0.287 20 N C -1.232 174.304 175.510 0.044 0.000 1.044 20 N CA -0.522 52.548 53.050 0.034 0.000 0.881 20 N CB 1.247 39.745 38.487 0.018 0.000 1.405 20 N HN 0.598 nan 8.380 nan 0.000 0.490 21 I N -0.467 120.131 120.570 0.047 0.000 3.206 21 I HA 0.704 4.874 4.170 -0.000 0.000 0.313 21 I C -0.612 175.536 176.117 0.052 0.000 1.103 21 I CA -0.472 60.855 61.300 0.045 0.000 0.985 21 I CB 2.295 40.312 38.000 0.029 0.000 1.240 21 I HN 0.221 nan 8.210 nan 0.000 0.464 22 T N 2.426 117.009 114.554 0.048 0.000 3.170 22 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 22 T C -0.824 173.906 174.700 0.049 0.000 0.967 22 T CA -0.122 62.013 62.100 0.058 0.000 1.024 22 T CB 0.442 69.354 68.868 0.074 0.000 1.018 22 T HN 0.934 nan 8.240 nan 0.000 0.449 23 D N 1.391 121.805 120.400 0.023 0.000 3.845 23 D HA -0.222 4.418 4.640 -0.000 0.000 0.144 23 D C 0.206 176.457 176.300 -0.081 0.000 0.889 23 D CA 1.607 55.623 54.000 0.027 0.000 1.096 23 D CB -0.685 40.201 40.800 0.143 0.000 0.515 23 D HN 0.684 nan 8.370 nan 0.000 0.525 24 Y N 0.691 121.014 120.300 0.038 0.000 2.625 24 Y HA 0.444 4.994 4.550 -0.000 0.000 0.285 24 Y C 0.614 176.537 175.900 0.039 0.000 1.168 24 Y CA 0.147 58.269 58.100 0.036 0.000 1.250 24 Y CB 0.714 39.189 38.460 0.026 0.000 1.130 24 Y HN -0.075 nan 8.280 nan 0.000 0.526 25 S N 0.096 115.871 115.700 0.125 0.000 2.607 25 S HA 0.601 5.071 4.470 -0.000 0.000 0.303 25 S C -0.499 174.143 174.600 0.069 0.000 1.086 25 S CA -0.631 57.627 58.200 0.098 0.000 0.995 25 S CB 1.396 64.650 63.200 0.089 0.000 1.084 25 S HN 0.058 nan 8.310 nan 0.000 0.507 26 I N 2.928 123.539 120.570 0.067 0.000 2.321 26 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 26 I C 0.521 176.672 176.117 0.057 0.000 0.998 26 I CA -0.512 60.824 61.300 0.060 0.000 1.227 26 I CB 1.329 39.367 38.000 0.063 0.000 1.368 26 I HN 0.590 nan 8.210 nan 0.000 0.466 27 N N 2.867 121.599 118.700 0.053 0.000 2.251 27 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 27 N C 0.374 175.912 175.510 0.047 0.000 1.019 27 N CA 0.620 53.700 53.050 0.049 0.000 0.862 27 N CB 0.378 38.893 38.487 0.046 0.000 0.992 27 N HN 0.541 nan 8.380 nan 0.000 0.429 28 S N -0.986 114.743 115.700 0.048 0.000 2.537 28 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 28 S C -0.053 174.589 174.600 0.071 0.000 1.142 28 S CA -0.692 57.540 58.200 0.054 0.000 0.870 28 S CB 1.497 64.718 63.200 0.034 0.000 1.112 28 S HN 0.024 nan 8.310 nan 0.000 0.466 29 R N 1.292 121.853 120.500 0.102 0.000 2.280 29 R HA 0.166 4.506 4.340 -0.000 0.000 0.195 29 R C -0.777 175.651 176.300 0.214 0.000 0.935 29 R CA 0.380 56.562 56.100 0.137 0.000 1.033 29 R CB 0.300 30.679 30.300 0.131 0.000 0.964 29 R HN 0.589 nan 8.270 nan 0.000 0.489 30 Y N 0.768 121.088 120.300 0.033 0.000 2.359 30 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 30 Y C -1.588 174.307 175.900 -0.009 0.000 1.098 30 Y CA -1.341 56.763 58.100 0.007 0.000 1.272 30 Y CB 1.121 39.554 38.460 -0.044 0.000 1.112 30 Y HN -0.160 nan 8.280 nan 0.000 0.481 31 E N 7.382 127.300 120.200 -0.471 0.000 2.621 31 E HA 0.474 4.824 4.350 -0.000 0.000 0.263 31 E C -2.964 173.376 176.600 -0.433 0.000 1.033 31 E CA -2.220 53.956 56.400 -0.374 0.000 0.778 31 E CB 1.157 30.775 29.700 -0.138 0.000 1.426 31 E HN 0.289 nan 8.360 nan 0.000 0.394 32 P HA -0.036 nan 4.420 nan 0.000 0.264 32 P C -0.265 176.755 177.300 -0.467 0.000 1.173 32 P CA 0.349 63.122 63.100 -0.544 0.000 0.761 32 P CB 0.758 32.139 31.700 -0.532 0.000 0.794 33 K N 1.400 121.525 120.400 -0.458 0.000 2.464 33 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 33 K C -0.433 175.945 176.600 -0.371 0.000 1.186 33 K CA 0.157 56.269 56.287 -0.292 0.000 0.990 33 K CB 0.799 33.235 32.500 -0.108 0.000 1.003 33 K HN 0.168 nan 8.250 nan 0.000 0.562 34 V N 2.643 122.251 119.914 -0.511 0.000 2.398 34 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 34 V C -0.803 174.980 176.094 -0.518 0.000 1.026 34 V CA -0.618 61.494 62.300 -0.313 0.000 0.868 34 V CB 0.901 32.632 31.823 -0.153 0.000 0.982 34 V HN 0.019 nan 8.190 nan 0.000 0.443 35 F N 1.702 121.651 119.950 -0.001 0.000 2.561 35 F HA 0.509 5.036 4.527 -0.000 0.000 0.321 35 F C 0.115 175.931 175.800 0.027 0.000 1.065 35 F CA -0.883 57.121 58.000 0.007 0.000 0.934 35 F CB 1.581 40.581 39.000 0.001 0.000 1.215 35 F HN 0.375 nan 8.300 nan 0.000 0.471 36 D N 0.756 121.293 120.400 0.228 0.000 2.317 36 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 36 D C -0.195 176.189 176.300 0.140 0.000 1.112 36 D CA -0.247 53.840 54.000 0.145 0.000 0.840 36 D CB 1.201 42.060 40.800 0.098 0.000 1.078 36 D HN 0.575 nan 8.370 nan 0.000 0.486 37 C N 3.126 122.505 119.300 0.131 0.000 2.974 37 C HA 0.679 5.139 4.460 -0.000 0.000 0.282 37 C C 1.113 176.109 174.990 0.009 0.000 1.292 37 C CA 0.136 59.200 59.018 0.077 0.000 1.710 37 C CB -1.077 26.767 27.740 0.174 0.000 2.036 37 C HN 0.862 nan 8.230 nan 0.000 0.629 38 G N 1.055 109.879 108.800 0.040 0.000 2.655 38 G HA2 0.040 4.000 3.960 -0.000 0.000 0.680 38 G HA3 0.040 4.000 3.960 -0.000 0.000 0.680 38 G C -0.508 174.422 174.900 0.050 0.000 1.302 38 G CA -0.180 44.940 45.100 0.032 0.000 0.872 38 G HN 0.191 nan 8.290 nan 0.000 0.540 39 D N -0.156 120.285 120.400 0.068 0.000 2.782 39 D HA -0.209 4.431 4.640 -0.000 0.000 0.231 39 D C 0.855 177.193 176.300 0.062 0.000 1.163 39 D CA 2.014 56.058 54.000 0.074 0.000 0.680 39 D CB -1.260 39.589 40.800 0.081 0.000 1.062 39 D HN 1.182 nan 8.370 nan 0.000 0.425 40 N N -1.123 117.613 118.700 0.061 0.000 2.738 40 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 40 N C -0.886 174.671 175.510 0.077 0.000 1.047 40 N CA 0.505 53.594 53.050 0.065 0.000 0.707 40 N CB -0.738 37.784 38.487 0.058 0.000 0.937 40 N HN 0.433 nan 8.380 nan 0.000 0.545 41 I N 0.965 121.591 120.570 0.093 0.000 2.466 41 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 41 I C 0.177 176.370 176.117 0.128 0.000 1.026 41 I CA -1.044 60.326 61.300 0.117 0.000 1.078 41 I CB 1.913 40.015 38.000 0.171 0.000 1.249 41 I HN -0.156 nan 8.210 nan 0.000 0.429 42 V N 4.493 124.472 119.914 0.108 0.000 2.555 42 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 42 V C -0.447 175.700 176.094 0.088 0.000 1.038 42 V CA -0.596 61.767 62.300 0.106 0.000 0.887 42 V CB 1.766 33.638 31.823 0.083 0.000 0.991 42 V HN 0.881 nan 8.190 nan 0.000 0.434 43 M N 3.711 123.373 119.600 0.103 0.000 2.550 43 M HA 0.827 5.307 4.480 -0.000 0.000 0.292 43 M C -1.331 175.030 176.300 0.101 0.000 1.221 43 M CA -0.235 55.093 55.300 0.046 0.000 0.873 43 M CB 2.444 35.004 32.600 -0.067 0.000 1.727 43 M HN 0.897 nan 8.290 nan 0.000 0.459 44 S N 1.882 117.613 115.700 0.051 0.000 2.546 44 S HA 0.847 5.317 4.470 -0.000 0.000 0.272 44 S C -1.635 172.980 174.600 0.024 0.000 1.140 44 S CA -0.357 57.889 58.200 0.076 0.000 0.920 44 S CB 1.858 65.081 63.200 0.038 0.000 1.083 44 S HN 0.945 nan 8.310 nan 0.000 0.476 45 A N 4.590 127.430 122.820 0.034 0.000 2.508 45 A HA 0.481 4.801 4.320 -0.000 0.000 0.336 45 A C -0.080 177.526 177.584 0.037 0.000 1.360 45 A CA -0.697 51.343 52.037 0.004 0.000 0.841 45 A CB -0.015 18.951 19.000 -0.057 0.000 1.136 45 A HN 0.824 nan 8.150 nan 0.000 0.489 46 N N 1.574 120.296 118.700 0.038 0.000 2.515 46 N HA 0.555 5.295 4.740 -0.000 0.000 0.279 46 N C 0.821 176.397 175.510 0.109 0.000 1.164 46 N CA 1.169 54.251 53.050 0.052 0.000 0.982 46 N CB 1.192 39.684 38.487 0.009 0.000 1.170 46 N HN 0.823 nan 8.380 nan 0.000 0.474 47 G N 2.031 110.914 108.800 0.139 0.000 1.844 47 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.177 47 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.177 47 G C -1.202 173.888 174.900 0.317 0.000 1.010 47 G CA -0.507 44.735 45.100 0.237 0.000 1.257 47 G HN 0.526 nan 8.290 nan 0.000 0.428 48 F N 3.721 123.804 119.950 0.221 0.000 2.303 48 F HA 0.742 5.269 4.527 -0.000 0.000 0.368 48 F C 1.433 177.316 175.800 0.139 0.000 1.105 48 F CA -0.173 57.940 58.000 0.189 0.000 1.153 48 F CB 0.834 39.998 39.000 0.273 0.000 1.362 48 F HN 0.885 nan 8.300 nan 0.000 0.511 49 A N 5.061 127.786 122.820 -0.158 0.000 1.954 49 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 49 A C 2.383 179.713 177.584 -0.424 0.000 1.199 49 A CA 2.498 54.398 52.037 -0.228 0.000 0.657 49 A CB -1.285 17.643 19.000 -0.121 0.000 0.823 49 A HN 0.985 nan 8.150 nan 0.000 0.463 50 A N -0.693 121.600 122.820 -0.880 0.000 1.877 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 50 A C 1.867 179.186 177.584 -0.443 0.000 1.186 50 A CA 2.020 53.654 52.037 -0.671 0.000 0.620 50 A CB -0.626 17.915 19.000 -0.765 0.000 0.822 50 A HN 0.472 nan 8.150 nan 0.000 0.443 51 D N -0.573 119.541 120.400 -0.477 0.000 2.144 51 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 51 D C 2.106 178.341 176.300 -0.109 0.000 0.978 51 D CA 1.326 55.341 54.000 0.026 0.000 0.833 51 D CB -0.626 40.463 40.800 0.481 0.000 0.961 51 D HN 0.411 nan 8.370 nan 0.000 0.470 52 G N 0.674 109.401 108.800 -0.122 0.000 2.418 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 52 G C 1.333 176.132 174.900 -0.168 0.000 1.158 52 G CA 0.837 45.870 45.100 -0.112 0.000 0.771 52 G HN 0.153 nan 8.290 nan 0.000 0.545 53 D N 0.934 121.228 120.400 -0.177 0.000 2.097 53 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 53 D C 2.847 179.016 176.300 -0.218 0.000 0.984 53 D CA 1.188 55.069 54.000 -0.198 0.000 0.826 53 D CB -0.585 40.117 40.800 -0.163 0.000 0.973 53 D HN 0.278 nan 8.370 nan 0.000 0.460 54 A N 0.787 123.489 122.820 -0.196 0.000 1.892 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 54 A C 2.171 179.584 177.584 -0.285 0.000 1.188 54 A CA 1.294 53.227 52.037 -0.174 0.000 0.631 54 A CB -0.903 18.056 19.000 -0.069 0.000 0.822 54 A HN 0.240 nan 8.150 nan 0.000 0.447 55 L N -0.207 120.720 121.223 -0.493 0.000 1.970 55 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 55 L C 2.498 179.206 176.870 -0.270 0.000 1.071 55 L CA 2.064 56.573 54.840 -0.552 0.000 0.751 55 L CB -0.626 41.024 42.059 -0.682 0.000 0.889 55 L HN 0.173 nan 8.230 nan 0.000 0.432 56 V N -0.081 119.689 119.914 -0.241 0.000 2.282 56 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 56 V C 2.667 178.667 176.094 -0.156 0.000 1.057 56 V CA 2.306 64.499 62.300 -0.178 0.000 1.032 56 V CB -0.693 30.936 31.823 -0.323 0.000 0.645 56 V HN 0.547 nan 8.190 nan 0.000 0.447 57 K N -0.147 120.129 120.400 -0.206 0.000 2.063 57 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 57 K C 2.360 178.901 176.600 -0.098 0.000 1.048 57 K CA 1.895 58.085 56.287 -0.162 0.000 0.928 57 K CB -0.160 32.251 32.500 -0.148 0.000 0.713 57 K HN 0.286 nan 8.250 nan 0.000 0.442 58 R N -0.583 119.868 120.500 -0.082 0.000 2.092 58 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 58 R C 2.129 178.425 176.300 -0.006 0.000 1.119 58 R CA 1.462 57.541 56.100 -0.035 0.000 0.970 58 R CB -0.323 29.956 30.300 -0.034 0.000 0.864 58 R HN 0.260 nan 8.270 nan 0.000 0.440 59 F N 1.289 121.150 119.950 -0.149 0.000 2.128 59 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 59 F C 1.649 177.378 175.800 -0.119 0.000 1.100 59 F CA 1.461 59.375 58.000 -0.144 0.000 1.260 59 F CB -0.098 38.790 39.000 -0.187 0.000 1.009 59 F HN -0.134 nan 8.300 nan 0.000 0.476 60 K N 0.173 120.395 120.400 -0.298 0.000 2.074 60 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 60 K C 2.113 178.518 176.600 -0.324 0.000 1.048 60 K CA 1.646 57.712 56.287 -0.369 0.000 0.926 60 K CB -0.584 31.805 32.500 -0.185 0.000 0.713 60 K HN 0.386 nan 8.250 nan 0.000 0.444 61 N N 0.348 118.942 118.700 -0.176 0.000 2.381 61 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 61 N C 1.749 177.262 175.510 0.006 0.000 1.025 61 N CA 0.684 53.708 53.050 -0.044 0.000 0.888 61 N CB 0.134 38.649 38.487 0.046 0.000 0.965 61 N HN 0.026 nan 8.380 nan 0.000 0.438 62 S N -0.219 115.398 115.700 -0.139 0.000 2.383 62 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 62 S C 2.009 176.488 174.600 -0.201 0.000 1.026 62 S CA 0.649 58.784 58.200 -0.108 0.000 0.981 62 S CB -0.111 63.008 63.200 -0.135 0.000 0.818 62 S HN 0.161 nan 8.310 nan 0.000 0.472 63 V N 2.115 121.737 119.914 -0.487 0.000 2.295 63 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 63 V C 2.502 178.279 176.094 -0.527 0.000 1.049 63 V CA 2.167 64.129 62.300 -0.564 0.000 1.024 63 V CB -0.649 30.778 31.823 -0.660 0.000 0.648 63 V HN 0.512 nan 8.190 nan 0.000 0.447 64 K N -1.162 118.988 120.400 -0.418 0.000 2.044 64 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 64 K C 1.948 178.154 176.600 -0.657 0.000 1.049 64 K CA 2.414 58.385 56.287 -0.527 0.000 0.927 64 K CB -0.310 31.909 32.500 -0.470 0.000 0.713 64 K HN 0.539 nan 8.250 nan 0.000 0.443 65 W N -0.290 120.849 121.300 -0.269 0.000 2.519 65 W HA -0.088 4.572 4.660 -0.000 0.000 0.266 65 W C 2.004 178.521 176.519 -0.004 0.000 1.253 65 W CA 0.602 57.920 57.345 -0.045 0.000 1.274 65 W CB -0.324 29.168 29.460 0.054 0.000 1.114 65 W HN 0.211 nan 8.180 nan 0.000 0.596 66 Y N 0.463 120.729 120.300 -0.056 0.000 2.145 66 Y HA -0.344 4.206 4.550 -0.000 0.000 0.286 66 Y C 2.686 178.576 175.900 -0.016 0.000 1.145 66 Y CA 2.325 60.383 58.100 -0.069 0.000 1.148 66 Y CB -0.820 37.509 38.460 -0.218 0.000 0.981 66 Y HN -0.065 nan 8.280 nan 0.000 0.507 67 H N -1.083 118.002 119.070 0.024 0.000 2.352 67 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 67 H C 2.155 177.463 175.328 -0.032 0.000 1.097 67 H CA 1.705 57.706 56.048 -0.078 0.000 1.311 67 H CB -0.893 28.755 29.762 -0.191 0.000 1.377 67 H HN 0.339 nan 8.280 nan 0.000 0.504 68 F N 1.539 121.497 119.950 0.012 0.000 2.075 68 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 68 F C 1.535 177.331 175.800 -0.006 0.000 1.113 68 F CA 0.935 58.898 58.000 -0.062 0.000 1.218 68 F CB -0.611 38.260 39.000 -0.215 0.000 0.984 68 F HN 0.086 nan 8.300 nan 0.000 0.472 69 D N 0.156 120.703 120.400 0.246 0.000 2.652 69 D HA -0.060 4.580 4.640 -0.000 0.000 0.247 69 D C 0.120 176.401 176.300 -0.032 0.000 1.232 69 D CA 0.276 54.346 54.000 0.117 0.000 0.863 69 D CB -1.226 39.654 40.800 0.133 0.000 1.023 69 D HN 0.379 nan 8.370 nan 0.000 0.474 70 N N 1.441 120.130 118.700 -0.017 0.000 3.012 70 N HA -0.021 4.719 4.740 -0.000 0.000 0.270 70 N C -0.419 175.091 175.510 -0.000 0.000 1.469 70 N CA -0.327 52.723 53.050 -0.000 0.000 0.928 70 N CB 0.224 38.705 38.487 -0.010 0.000 1.219 70 N HN -0.132 nan 8.380 nan 0.000 0.492 71 D N 0.905 121.314 120.400 0.014 0.000 2.839 71 D HA -0.242 4.398 4.640 -0.000 0.000 0.229 71 D C 0.123 176.424 176.300 0.002 0.000 1.170 71 D CA 1.188 55.150 54.000 -0.063 0.000 0.698 71 D CB -0.218 40.495 40.800 -0.146 0.000 1.067 71 D HN 0.640 nan 8.370 nan 0.000 0.422 72 K N 1.232 121.700 120.400 0.114 0.000 2.436 72 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 72 K C 0.440 177.272 176.600 0.386 0.000 0.999 72 K CA -0.110 56.285 56.287 0.179 0.000 0.980 72 K CB 0.712 33.286 32.500 0.124 0.000 0.919 72 K HN -0.053 nan 8.250 nan 0.000 0.484 73 K N 4.233 124.789 120.400 0.259 0.000 2.298 73 K HA 0.050 4.370 4.320 -0.000 0.000 0.280 73 K C -0.582 176.148 176.600 0.216 0.000 1.032 73 K CA -0.544 55.893 56.287 0.250 0.000 0.958 73 K CB 0.513 33.087 32.500 0.124 0.000 0.978 73 K HN 0.402 nan 8.250 nan 0.000 0.472 74 L N 5.148 126.407 121.223 0.060 0.000 2.342 74 L HA 0.102 4.442 4.340 -0.000 0.000 0.285 74 L C -0.461 176.347 176.870 -0.104 0.000 1.095 74 L CA 0.428 55.113 54.840 -0.258 0.000 0.843 74 L CB 0.225 41.993 42.059 -0.484 0.000 1.201 74 L HN 0.686 nan 8.230 nan 0.000 0.445 75 S N 3.586 119.248 115.700 -0.063 0.000 2.562 75 S HA 0.039 4.509 4.470 -0.000 0.000 0.281 75 S C 1.456 176.027 174.600 -0.049 0.000 1.333 75 S CA -0.409 57.781 58.200 -0.016 0.000 1.052 75 S CB 0.522 63.731 63.200 0.014 0.000 0.884 75 S HN 0.691 nan 8.310 nan 0.000 0.506 76 I N 2.564 123.123 120.570 -0.017 0.000 2.185 76 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 76 I C 2.351 178.332 176.117 -0.226 0.000 1.088 76 I CA 2.154 63.420 61.300 -0.056 0.000 1.347 76 I CB -0.515 37.517 38.000 0.052 0.000 1.041 76 I HN 0.937 nan 8.210 nan 0.000 0.415 77 N N -0.400 118.209 118.700 -0.150 0.000 2.166 77 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 77 N C 1.715 177.111 175.510 -0.191 0.000 1.019 77 N CA 1.888 54.809 53.050 -0.214 0.000 0.856 77 N CB -0.729 37.775 38.487 0.027 0.000 0.993 77 N HN 0.345 nan 8.380 nan 0.000 0.426 78 S N 0.979 116.608 115.700 -0.119 0.000 2.371 78 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 78 S C 2.281 176.801 174.600 -0.134 0.000 1.029 78 S CA 0.812 58.953 58.200 -0.099 0.000 0.978 78 S CB -0.368 62.773 63.200 -0.098 0.000 0.833 78 S HN 0.644 nan 8.310 nan 0.000 0.466 79 A N 2.064 124.799 122.820 -0.143 0.000 1.865 79 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 79 A C 2.383 179.859 177.584 -0.181 0.000 1.191 79 A CA 1.939 53.945 52.037 -0.051 0.000 0.623 79 A CB -1.356 17.662 19.000 0.030 0.000 0.826 79 A HN 0.515 nan 8.150 nan 0.000 0.444 80 A N -0.122 122.507 122.820 -0.319 0.000 1.869 80 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 80 A C 2.191 179.508 177.584 -0.444 0.000 1.203 80 A CA 2.720 54.537 52.037 -0.367 0.000 0.638 80 A CB -0.592 17.883 19.000 -0.876 0.000 0.831 80 A HN 0.511 nan 8.150 nan 0.000 0.450 81 R N 0.630 120.928 120.500 -0.337 0.000 2.103 81 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 81 R C 1.954 178.292 176.300 0.062 0.000 1.142 81 R CA 2.281 58.334 56.100 -0.078 0.000 0.960 81 R CB -1.172 29.181 30.300 0.087 0.000 0.858 81 R HN 0.794 nan 8.270 nan 0.000 0.439 82 N N -0.592 118.111 118.700 0.005 0.000 2.058 82 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 82 N C 1.533 177.071 175.510 0.046 0.000 1.037 82 N CA 1.478 54.565 53.050 0.062 0.000 0.848 82 N CB -0.012 38.511 38.487 0.060 0.000 1.021 82 N HN 0.155 nan 8.380 nan 0.000 0.422 83 I N 1.661 122.154 120.570 -0.129 0.000 2.194 83 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 83 I C 2.589 178.615 176.117 -0.153 0.000 1.093 83 I CA 1.373 62.475 61.300 -0.330 0.000 1.355 83 I CB -1.556 35.867 38.000 -0.962 0.000 1.046 83 I HN 0.484 nan 8.210 nan 0.000 0.413 84 Q N 0.449 120.242 119.800 -0.011 0.000 2.077 84 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 84 Q C 2.276 178.315 176.000 0.065 0.000 0.989 84 Q CA 2.074 57.948 55.803 0.118 0.000 0.853 84 Q CB -0.133 28.708 28.738 0.172 0.000 0.907 84 Q HN 0.548 nan 8.270 nan 0.000 0.418 85 H N -0.100 119.023 119.070 0.089 0.000 2.423 85 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 85 H C 1.922 177.320 175.328 0.116 0.000 1.075 85 H CA 1.503 57.618 56.048 0.113 0.000 1.342 85 H CB -0.007 29.803 29.762 0.080 0.000 1.395 85 H HN 0.215 nan 8.280 nan 0.000 0.530 86 L N -0.308 121.024 121.223 0.182 0.000 1.989 86 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 86 L C 2.119 179.113 176.870 0.206 0.000 1.071 86 L CA 1.173 56.111 54.840 0.163 0.000 0.749 86 L CB -0.423 41.689 42.059 0.088 0.000 0.890 86 L HN 0.269 nan 8.230 nan 0.000 0.431 87 L N -1.790 119.530 121.223 0.162 0.000 1.994 87 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 87 L C 2.527 179.448 176.870 0.084 0.000 1.071 87 L CA 1.448 56.401 54.840 0.188 0.000 0.745 87 L CB -0.676 41.468 42.059 0.143 0.000 0.892 87 L HN 0.176 nan 8.230 nan 0.000 0.431 88 Y N 0.861 121.148 120.300 -0.021 0.000 2.483 88 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 88 Y C 2.249 178.091 175.900 -0.097 0.000 1.143 88 Y CA 1.037 59.083 58.100 -0.090 0.000 1.289 88 Y CB -0.285 38.099 38.460 -0.127 0.000 0.983 88 Y HN 0.125 nan 8.280 nan 0.000 0.556 89 G N -0.393 108.425 108.800 0.030 0.000 2.470 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 89 G C 1.242 176.072 174.900 -0.118 0.000 1.121 89 G CA 0.483 45.585 45.100 0.004 0.000 0.766 89 G HN 0.315 nan 8.290 nan 0.000 0.553 90 K N -0.072 120.195 120.400 -0.221 0.000 2.832 90 K HA 0.219 4.539 4.320 -0.000 0.000 0.211 90 K C 1.642 178.049 176.600 -0.321 0.000 1.112 90 K CA -0.517 55.606 56.287 -0.273 0.000 1.108 90 K CB 0.701 32.898 32.500 -0.505 0.000 0.899 90 K HN 0.024 nan 8.250 nan 0.000 0.464 91 R N 0.343 120.501 120.500 -0.571 0.000 2.170 91 R HA -0.113 4.226 4.340 -0.000 0.000 0.242 91 R C 0.368 176.189 176.300 -0.798 0.000 1.145 91 R CA 1.732 57.275 56.100 -0.927 0.000 0.984 91 R CB -0.076 29.229 30.300 -1.659 0.000 0.869 91 R HN 0.114 nan 8.270 nan 0.000 0.455 92 F N -1.385 118.521 119.950 -0.074 0.000 2.708 92 F HA 0.356 4.883 4.527 -0.000 0.000 0.300 92 F C -0.263 175.621 175.800 0.140 0.000 1.118 92 F CA -0.480 57.526 58.000 0.010 0.000 1.307 92 F CB 0.565 39.558 39.000 -0.012 0.000 0.986 92 F HN -0.114 nan 8.300 nan 0.000 0.522 93 F N 1.171 121.147 119.950 0.043 0.000 3.009 93 F HA 0.318 4.845 4.527 -0.000 0.000 0.443 93 F C -3.086 172.722 175.800 0.014 0.000 1.087 93 F CA -2.847 55.195 58.000 0.070 0.000 1.182 93 F CB -0.191 38.823 39.000 0.023 0.000 2.736 93 F HN -0.176 nan 8.300 nan 0.000 0.538 94 P HA -0.018 nan 4.420 nan 0.000 0.267 94 P C -0.744 176.621 177.300 0.108 0.000 1.201 94 P CA 0.691 63.812 63.100 0.035 0.000 0.775 94 P CB 0.335 32.071 31.700 0.060 0.000 0.854 95 Y N 0.837 121.196 120.300 0.100 0.000 2.531 95 Y HA 0.074 4.624 4.550 -0.000 0.000 0.347 95 Y C 0.861 176.890 175.900 0.215 0.000 1.024 95 Y CA -0.235 57.955 58.100 0.151 0.000 1.306 95 Y CB -0.052 38.438 38.460 0.049 0.000 1.149 95 Y HN 0.384 nan 8.280 nan 0.000 0.527 96 Y N 5.437 125.982 120.300 0.409 0.000 2.758 96 Y HA 0.289 4.839 4.550 -0.000 0.000 0.351 96 Y C -0.056 175.979 175.900 0.224 0.000 1.214 96 Y CA -0.407 57.807 58.100 0.190 0.000 1.983 96 Y CB -0.493 37.987 38.460 0.033 0.000 2.062 96 Y HN 0.336 nan 8.280 nan 0.000 0.416 97 V N -0.361 119.649 119.914 0.159 0.000 3.114 97 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 97 V C -1.350 174.818 176.094 0.124 0.000 1.168 97 V CA -1.075 61.315 62.300 0.151 0.000 1.015 97 V CB 1.944 33.851 31.823 0.139 0.000 1.050 97 V HN 0.343 nan 8.190 nan 0.000 0.433 98 H N 2.272 121.355 119.070 0.022 0.000 2.581 98 H HA 0.716 5.272 4.556 -0.000 0.000 0.308 98 H C -0.383 174.980 175.328 0.057 0.000 1.040 98 H CA 0.472 56.540 56.048 0.034 0.000 1.231 98 H CB 1.065 30.839 29.762 0.021 0.000 1.396 98 H HN 1.189 nan 8.280 nan 0.000 0.467 99 T N 5.042 119.850 114.554 0.423 0.000 2.895 99 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 99 T C -0.245 174.669 174.700 0.357 0.000 1.014 99 T CA -0.649 61.574 62.100 0.205 0.000 1.037 99 T CB 0.379 69.214 68.868 -0.055 0.000 1.006 99 T HN 0.540 nan 8.240 nan 0.000 0.468 100 I N 4.416 125.094 120.570 0.180 0.000 2.686 100 I HA 0.545 4.715 4.170 -0.000 0.000 0.295 100 I C -0.527 175.676 176.117 0.144 0.000 1.114 100 I CA -1.269 60.168 61.300 0.229 0.000 1.038 100 I CB 2.255 40.311 38.000 0.093 0.000 1.238 100 I HN 0.745 nan 8.210 nan 0.000 0.420 101 I N 2.025 122.720 120.570 0.208 0.000 2.828 101 I HA 1.005 5.175 4.170 -0.000 0.000 0.302 101 I C -0.945 175.260 176.117 0.147 0.000 1.101 101 I CA -0.557 60.810 61.300 0.111 0.000 1.031 101 I CB 2.240 40.251 38.000 0.018 0.000 1.231 101 I HN 0.587 nan 8.210 nan 0.000 0.427 102 A N 2.822 125.706 122.820 0.106 0.000 2.515 102 A HA 1.053 5.373 4.320 -0.000 0.000 0.296 102 A C -0.246 177.395 177.584 0.095 0.000 1.094 102 A CA -0.089 52.009 52.037 0.102 0.000 0.718 102 A CB 1.575 20.619 19.000 0.074 0.000 1.307 102 A HN 1.583 nan 8.150 nan 0.000 0.408 103 G N -0.909 107.942 108.800 0.085 0.000 2.404 103 G HA2 0.489 4.449 3.960 -0.000 0.000 0.253 103 G HA3 0.489 4.449 3.960 -0.000 0.000 0.253 103 G C -1.878 173.059 174.900 0.062 0.000 1.253 103 G CA -0.459 44.687 45.100 0.078 0.000 0.917 103 G HN 1.003 nan 8.290 nan 0.000 0.480 104 L N 1.295 122.556 121.223 0.063 0.000 2.354 104 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 104 L C -0.107 176.800 176.870 0.062 0.000 1.005 104 L CA -1.042 53.827 54.840 0.048 0.000 0.819 104 L CB 2.061 44.147 42.059 0.045 0.000 1.311 104 L HN 0.881 nan 8.230 nan 0.000 0.423 105 D N -0.433 120.001 120.400 0.056 0.000 2.469 105 D HA 0.050 4.690 4.640 -0.000 0.000 0.278 105 D C 0.226 176.556 176.300 0.051 0.000 1.231 105 D CA -0.458 53.584 54.000 0.070 0.000 1.075 105 D CB 0.395 41.241 40.800 0.078 0.000 1.121 105 D HN 0.480 nan 8.370 nan 0.000 0.571 106 E N 0.117 120.347 120.200 0.050 0.000 2.357 106 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 106 E C -0.348 176.271 176.600 0.032 0.000 1.177 106 E CA -0.002 56.423 56.400 0.042 0.000 0.998 106 E CB -0.380 29.347 29.700 0.044 0.000 1.106 106 E HN 0.178 nan 8.360 nan 0.000 0.470 107 K N -0.913 119.482 120.400 -0.008 0.000 7.455 107 K HA -0.097 4.223 4.320 -0.000 0.000 0.613 107 K C 0.113 176.678 176.600 -0.058 0.000 2.565 107 K CA 0.710 56.970 56.287 -0.044 0.000 1.987 107 K CB -1.066 31.398 32.500 -0.061 0.000 2.328 107 K HN 0.387 nan 8.250 nan 0.000 0.309 108 G N 0.240 108.964 108.800 -0.128 0.000 2.442 108 G HA2 0.536 4.496 3.960 -0.000 0.000 0.249 108 G HA3 0.536 4.496 3.960 -0.000 0.000 0.249 108 G C -0.455 174.362 174.900 -0.138 0.000 1.263 108 G CA 0.347 45.349 45.100 -0.163 0.000 0.846 108 G HN 0.810 nan 8.290 nan 0.000 0.555 109 A N 0.966 123.741 122.820 -0.075 0.000 2.515 109 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 109 A C -1.125 176.454 177.584 -0.009 0.000 1.059 109 A CA -0.516 51.490 52.037 -0.052 0.000 0.698 109 A CB 2.128 21.157 19.000 0.049 0.000 1.289 109 A HN 1.206 nan 8.150 nan 0.000 0.404 110 V N 1.486 121.347 119.914 -0.088 0.000 2.686 110 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 110 V C -1.545 174.471 176.094 -0.130 0.000 1.065 110 V CA -0.416 61.872 62.300 -0.021 0.000 0.894 110 V CB 1.561 33.358 31.823 -0.043 0.000 1.004 110 V HN 0.831 nan 8.190 nan 0.000 0.424 111 Y N 1.947 122.252 120.300 0.008 0.000 2.446 111 Y HA 0.690 5.240 4.550 -0.000 0.000 0.345 111 Y C 0.407 176.282 175.900 -0.040 0.000 0.984 111 Y CA -0.499 57.563 58.100 -0.062 0.000 1.058 111 Y CB 2.480 40.887 38.460 -0.089 0.000 1.220 111 Y HN 0.686 nan 8.280 nan 0.000 0.455 112 S N 2.499 118.180 115.700 -0.031 0.000 2.526 112 S HA 0.822 5.292 4.470 -0.000 0.000 0.293 112 S C -1.470 173.085 174.600 -0.076 0.000 1.092 112 S CA -0.635 57.648 58.200 0.138 0.000 0.980 112 S CB 0.938 64.270 63.200 0.221 0.000 1.048 112 S HN 0.351 nan 8.310 nan 0.000 0.483 113 F N 0.941 121.002 119.950 0.184 0.000 2.561 113 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 113 F C 0.616 176.386 175.800 -0.050 0.000 1.065 113 F CA -1.112 56.946 58.000 0.095 0.000 0.934 113 F CB 0.942 39.984 39.000 0.071 0.000 1.215 113 F HN 0.556 nan 8.300 nan 0.000 0.471 114 D N 1.478 121.964 120.400 0.143 0.000 2.371 114 D HA 0.231 4.871 4.640 -0.000 0.000 0.242 114 D C -1.738 174.585 176.300 0.039 0.000 1.218 114 D CA -1.810 52.189 54.000 -0.002 0.000 0.945 114 D CB 1.120 41.944 40.800 0.039 0.000 1.137 114 D HN 0.161 nan 8.370 nan 0.000 0.464 115 P HA -0.028 nan 4.420 nan 0.000 0.229 115 P C 0.551 177.864 177.300 0.022 0.000 1.160 115 P CA 0.691 63.778 63.100 -0.023 0.000 0.777 115 P CB 0.305 31.911 31.700 -0.158 0.000 0.814 116 V N -5.941 113.985 119.914 0.020 0.000 3.319 116 V HA 0.636 4.756 4.120 -0.000 0.000 0.317 116 V C 1.254 177.448 176.094 0.166 0.000 1.411 116 V CA 0.346 62.659 62.300 0.022 0.000 1.112 116 V CB -0.439 31.346 31.823 -0.063 0.000 1.031 116 V HN 0.235 nan 8.190 nan 0.000 0.448 117 G N 0.030 108.953 108.800 0.206 0.000 2.192 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.193 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.193 117 G C 0.300 175.386 174.900 0.310 0.000 0.999 117 G CA 0.151 45.429 45.100 0.297 0.000 0.659 117 G HN 0.862 nan 8.290 nan 0.000 0.503 118 S N 0.612 116.429 115.700 0.195 0.000 2.531 118 S HA 0.625 5.095 4.470 -0.000 0.000 0.279 118 S C -0.100 174.578 174.600 0.130 0.000 1.305 118 S CA 0.362 58.623 58.200 0.101 0.000 1.058 118 S CB 0.145 63.355 63.200 0.017 0.000 0.899 118 S HN 1.515 nan 8.310 nan 0.000 0.493 119 Y N 1.572 121.801 120.300 -0.118 0.000 2.562 119 Y HA 0.843 5.393 4.550 -0.000 0.000 0.345 119 Y C -0.890 174.885 175.900 -0.208 0.000 1.045 119 Y CA -1.124 56.789 58.100 -0.311 0.000 1.028 119 Y CB 1.177 39.222 38.460 -0.693 0.000 1.297 119 Y HN 0.523 nan 8.280 nan 0.000 0.463 120 E N 1.499 121.605 120.200 -0.157 0.000 2.383 120 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 120 E C -1.639 174.856 176.600 -0.176 0.000 0.918 120 E CA -1.036 55.253 56.400 -0.185 0.000 0.764 120 E CB 2.075 31.671 29.700 -0.172 0.000 1.252 120 E HN 0.738 nan 8.360 nan 0.000 0.449 121 R N 2.016 122.328 120.500 -0.314 0.000 2.357 121 R HA 0.367 4.707 4.340 -0.000 0.000 0.296 121 R C -0.627 175.435 176.300 -0.397 0.000 1.052 121 R CA 0.047 55.710 56.100 -0.728 0.000 0.988 121 R CB 0.694 30.503 30.300 -0.818 0.000 1.025 121 R HN 0.569 nan 8.270 nan 0.000 0.469 122 E N 1.783 121.769 120.200 -0.356 0.000 2.416 122 E HA 0.026 4.376 4.350 -0.000 0.000 0.273 122 E C -0.386 176.117 176.600 -0.162 0.000 0.935 122 E CA -0.806 55.474 56.400 -0.201 0.000 0.784 122 E CB 1.970 31.591 29.700 -0.130 0.000 1.301 122 E HN 0.530 nan 8.360 nan 0.000 0.454 123 Q N 0.468 120.202 119.800 -0.109 0.000 1.965 123 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 123 Q C 0.295 176.259 176.000 -0.060 0.000 0.981 123 Q CA 1.776 57.535 55.803 -0.073 0.000 0.834 123 Q CB 0.047 28.759 28.738 -0.042 0.000 0.900 123 Q HN 0.635 nan 8.270 nan 0.000 0.426 124 C N -1.321 117.950 119.300 -0.049 0.000 3.173 124 C HA 0.932 5.392 4.460 -0.000 0.000 0.310 124 C C -1.298 173.680 174.990 -0.020 0.000 1.306 124 C CA -1.159 57.841 59.018 -0.030 0.000 1.426 124 C CB 1.726 29.451 27.740 -0.026 0.000 1.800 124 C HN 0.555 nan 8.230 nan 0.000 0.470 125 R N 1.308 121.809 120.500 0.002 0.000 2.536 125 R HA 0.719 5.059 4.340 -0.000 0.000 0.269 125 R C -1.215 175.091 176.300 0.010 0.000 1.113 125 R CA 0.336 56.447 56.100 0.017 0.000 0.948 125 R CB 1.136 31.462 30.300 0.044 0.000 1.237 125 R HN 1.835 nan 8.270 nan 0.000 0.441 126 A N 2.112 124.933 122.820 0.002 0.000 2.324 126 A HA 0.856 5.176 4.320 -0.000 0.000 0.330 126 A C -0.409 177.134 177.584 -0.067 0.000 1.165 126 A CA -0.222 51.796 52.037 -0.032 0.000 0.813 126 A CB 1.490 20.462 19.000 -0.047 0.000 1.197 126 A HN 0.880 nan 8.150 nan 0.000 0.484 127 G N -0.284 108.423 108.800 -0.156 0.000 2.620 127 G HA2 0.821 4.781 3.960 -0.000 0.000 0.301 127 G HA3 0.821 4.781 3.960 -0.000 0.000 0.301 127 G C -0.071 174.749 174.900 -0.133 0.000 1.347 127 G CA 0.055 45.006 45.100 -0.248 0.000 0.971 127 G HN 2.200 nan 8.290 nan 0.000 0.488 128 G N -0.546 108.226 108.800 -0.046 0.000 2.331 128 G HA2 0.429 4.388 3.960 -0.000 0.000 0.479 128 G HA3 0.429 4.388 3.960 -0.000 0.000 0.479 128 G C 1.060 175.916 174.900 -0.073 0.000 1.262 128 G CA 0.561 45.635 45.100 -0.043 0.000 1.029 128 G HN 1.820 nan 8.290 nan 0.000 0.487 129 A N -0.446 122.286 122.820 -0.147 0.000 1.865 129 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 129 A C 2.806 180.183 177.584 -0.345 0.000 1.191 129 A CA 3.703 55.582 52.037 -0.264 0.000 0.623 129 A CB -1.048 17.637 19.000 -0.525 0.000 0.826 129 A HN 2.424 nan 8.150 nan 0.000 0.444 130 A N -0.670 121.884 122.820 -0.442 0.000 2.235 130 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 130 A C 2.171 179.653 177.584 -0.169 0.000 1.172 130 A CA 1.313 53.171 52.037 -0.299 0.000 0.786 130 A CB -0.852 17.941 19.000 -0.345 0.000 0.804 130 A HN 1.061 nan 8.150 nan 0.000 0.479 131 A N 0.936 123.680 122.820 -0.127 0.000 1.915 131 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 131 A C 2.469 180.031 177.584 -0.038 0.000 1.198 131 A CA 2.519 54.514 52.037 -0.069 0.000 0.647 131 A CB -1.141 17.849 19.000 -0.016 0.000 0.825 131 A HN 1.120 nan 8.150 nan 0.000 0.456 132 S N -1.067 114.622 115.700 -0.018 0.000 2.474 132 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 132 S C 1.341 175.939 174.600 -0.004 0.000 0.997 132 S CA 1.434 59.634 58.200 0.000 0.000 0.949 132 S CB -0.304 62.905 63.200 0.016 0.000 0.766 132 S HN 0.281 nan 8.310 nan 0.000 0.517 133 L N 0.415 121.623 121.223 -0.025 0.000 2.513 133 L HA 0.367 4.707 4.340 -0.000 0.000 0.222 133 L C 2.063 178.907 176.870 -0.044 0.000 1.096 133 L CA 0.563 55.382 54.840 -0.035 0.000 0.857 133 L CB -0.239 41.791 42.059 -0.049 0.000 1.026 133 L HN 0.300 nan 8.230 nan 0.000 0.469 134 I N -1.779 118.761 120.570 -0.049 0.000 2.628 134 I HA -0.059 4.111 4.170 -0.000 0.000 0.255 134 I C 2.191 178.355 176.117 0.079 0.000 1.119 134 I CA 0.608 61.906 61.300 -0.004 0.000 1.448 134 I CB -0.465 37.485 38.000 -0.085 0.000 1.133 134 I HN 0.190 nan 8.210 nan 0.000 0.438 135 M N 1.134 120.751 119.600 0.028 0.000 2.080 135 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 135 M C -0.076 176.244 176.300 0.034 0.000 1.068 135 M CA 2.130 57.444 55.300 0.022 0.000 1.109 135 M CB -2.569 30.034 32.600 0.006 0.000 1.342 135 M HN 0.036 nan 8.290 nan 0.000 0.405 136 P HA -0.193 nan 4.420 nan 0.000 0.215 136 P C 1.638 178.993 177.300 0.091 0.000 1.157 136 P CA 1.162 64.294 63.100 0.053 0.000 0.874 136 P CB -0.362 31.371 31.700 0.055 0.000 0.790 137 F N 0.415 120.338 119.950 -0.044 0.000 2.011 137 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 137 F C 1.938 177.701 175.800 -0.061 0.000 1.144 137 F CA 1.557 59.529 58.000 -0.046 0.000 1.185 137 F CB -1.320 37.650 39.000 -0.049 0.000 0.961 137 F HN -0.256 nan 8.300 nan 0.000 0.485 138 L N 0.881 121.992 121.223 -0.188 0.000 2.051 138 L HA -0.284 4.056 4.340 -0.000 0.000 0.214 138 L C 2.291 178.987 176.870 -0.290 0.000 1.076 138 L CA 1.946 56.589 54.840 -0.328 0.000 0.758 138 L CB -1.535 40.440 42.059 -0.140 0.000 0.890 138 L HN 0.225 nan 8.230 nan 0.000 0.433 139 D N -1.021 119.279 120.400 -0.166 0.000 2.133 139 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 139 D C 2.017 178.210 176.300 -0.179 0.000 0.997 139 D CA 1.284 55.198 54.000 -0.144 0.000 0.840 139 D CB -0.157 40.600 40.800 -0.072 0.000 0.947 139 D HN 0.478 nan 8.370 nan 0.000 0.452 140 N N 0.089 118.687 118.700 -0.170 0.000 2.207 140 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 140 N C 1.325 176.695 175.510 -0.234 0.000 1.020 140 N CA 0.653 53.623 53.050 -0.134 0.000 0.858 140 N CB 0.259 38.721 38.487 -0.042 0.000 0.991 140 N HN 0.060 nan 8.380 nan 0.000 0.427 141 Q N 0.202 119.736 119.800 -0.443 0.000 2.425 141 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 141 Q C 1.538 177.129 176.000 -0.682 0.000 0.933 141 Q CA 0.238 55.735 55.803 -0.509 0.000 0.939 141 Q CB 0.868 29.155 28.738 -0.753 0.000 1.044 141 Q HN 0.302 nan 8.270 nan 0.000 0.513 142 V N 0.278 119.762 119.914 -0.716 0.000 3.090 142 V HA 0.070 4.190 4.120 -0.000 0.000 0.237 142 V C 1.041 176.588 176.094 -0.911 0.000 1.209 142 V CA 0.536 62.374 62.300 -0.769 0.000 1.209 142 V CB 0.234 31.774 31.823 -0.472 0.000 0.971 142 V HN 0.242 nan 8.190 nan 0.000 0.477 143 N N -0.388 117.937 118.700 -0.624 0.000 2.214 143 N HA 0.149 4.889 4.740 -0.000 0.000 0.214 143 N C 0.861 176.215 175.510 -0.260 0.000 1.132 143 N CA 0.104 52.914 53.050 -0.400 0.000 0.856 143 N CB 0.667 39.035 38.487 -0.198 0.000 1.020 143 N HN 0.311 nan 8.380 nan 0.000 0.509 144 F N 0.052 119.932 119.950 -0.117 0.000 2.460 144 F HA -0.374 4.153 4.527 -0.000 0.000 0.601 144 F C 0.579 176.340 175.800 -0.065 0.000 0.582 144 F CA 1.632 59.577 58.000 -0.091 0.000 1.042 144 F CB -1.216 37.736 39.000 -0.080 0.000 1.462 144 F HN 0.154 nan 8.300 nan 0.000 0.250 145 Y N 0.702 121.066 120.300 0.108 0.000 2.393 145 Y HA 0.601 5.151 4.550 -0.000 0.000 0.341 145 Y C -0.049 175.912 175.900 0.102 0.000 0.988 145 Y CA -1.697 56.456 58.100 0.089 0.000 1.078 145 Y CB 1.022 39.516 38.460 0.056 0.000 1.203 145 Y HN 0.076 nan 8.280 nan 0.000 0.453 146 L N 3.661 124.981 121.223 0.161 0.000 2.452 146 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 146 L C 0.540 177.667 176.870 0.429 0.000 1.188 146 L CA -0.566 54.413 54.840 0.233 0.000 0.821 146 L CB 0.233 42.332 42.059 0.067 0.000 1.102 146 L HN 0.641 nan 8.230 nan 0.000 0.470 147 S N 0.685 116.527 115.700 0.235 0.000 2.693 147 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 147 S C 0.880 175.464 174.600 -0.026 0.000 1.192 147 S CA -0.421 57.845 58.200 0.110 0.000 0.994 147 S CB 1.846 65.052 63.200 0.010 0.000 1.012 147 S HN 0.516 nan 8.310 nan 0.000 0.550 148 V N 1.184 120.734 119.914 -0.607 0.000 2.332 148 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 148 V C 2.227 178.204 176.094 -0.196 0.000 1.055 148 V CA 2.619 64.449 62.300 -0.782 0.000 1.038 148 V CB -1.233 29.963 31.823 -1.045 0.000 0.651 148 V HN 0.954 nan 8.190 nan 0.000 0.450 149 E N -0.008 120.106 120.200 -0.144 0.000 2.110 149 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 149 E C 2.113 178.710 176.600 -0.006 0.000 0.988 149 E CA 1.509 57.877 56.400 -0.053 0.000 0.804 149 E CB -0.265 29.409 29.700 -0.042 0.000 0.745 149 E HN 0.739 nan 8.360 nan 0.000 0.458 150 E N 0.348 120.557 120.200 0.015 0.000 2.072 150 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 150 E C 1.880 178.514 176.600 0.057 0.000 0.985 150 E CA 0.833 57.257 56.400 0.039 0.000 0.801 150 E CB -0.125 29.608 29.700 0.055 0.000 0.750 150 E HN 0.094 nan 8.360 nan 0.000 0.452 151 V N 1.028 121.009 119.914 0.112 0.000 2.295 151 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 151 V C 2.403 178.559 176.094 0.104 0.000 1.049 151 V CA 1.847 64.234 62.300 0.146 0.000 1.024 151 V CB -0.482 31.534 31.823 0.323 0.000 0.648 151 V HN 0.349 nan 8.190 nan 0.000 0.447 152 I N -0.471 120.148 120.570 0.081 0.000 2.530 152 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 152 I C 2.471 178.583 176.117 -0.009 0.000 1.179 152 I CA 1.494 62.818 61.300 0.039 0.000 1.440 152 I CB -0.479 37.536 38.000 0.025 0.000 1.087 152 I HN 0.355 nan 8.210 nan 0.000 0.440 153 K N 0.873 121.275 120.400 0.005 0.000 2.031 153 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 153 K C 2.129 178.757 176.600 0.046 0.000 1.049 153 K CA 1.115 57.399 56.287 -0.005 0.000 0.939 153 K CB -0.127 32.380 32.500 0.012 0.000 0.717 153 K HN 0.247 nan 8.250 nan 0.000 0.438 154 L N 0.806 122.077 121.223 0.079 0.000 2.042 154 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 154 L C 2.379 179.372 176.870 0.206 0.000 1.076 154 L CA 0.988 55.918 54.840 0.150 0.000 0.749 154 L CB -0.593 41.492 42.059 0.043 0.000 0.893 154 L HN 0.020 nan 8.230 nan 0.000 0.432 155 V N -0.116 119.888 119.914 0.151 0.000 2.261 155 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 155 V C 2.645 178.881 176.094 0.237 0.000 1.047 155 V CA 1.830 64.258 62.300 0.213 0.000 1.015 155 V CB -0.598 31.302 31.823 0.129 0.000 0.642 155 V HN 0.419 nan 8.190 nan 0.000 0.446 156 R N -0.118 120.410 120.500 0.046 0.000 2.083 156 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 156 R C 2.077 178.403 176.300 0.043 0.000 1.137 156 R CA 1.903 57.978 56.100 -0.042 0.000 0.951 156 R CB -0.543 29.605 30.300 -0.253 0.000 0.851 156 R HN 0.512 nan 8.270 nan 0.000 0.434 157 D N 0.053 120.482 120.400 0.050 0.000 2.117 157 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 157 D C 1.958 178.237 176.300 -0.035 0.000 0.987 157 D CA 1.154 55.158 54.000 0.008 0.000 0.829 157 D CB -0.254 40.573 40.800 0.046 0.000 0.961 157 D HN 0.002 nan 8.370 nan 0.000 0.460 158 S N -0.287 115.458 115.700 0.076 0.000 2.374 158 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 158 S C 1.708 176.234 174.600 -0.124 0.000 1.037 158 S CA 0.846 59.034 58.200 -0.019 0.000 1.024 158 S CB -0.259 63.021 63.200 0.134 0.000 0.861 158 S HN 0.213 nan 8.310 nan 0.000 0.456 159 F N 1.540 121.458 119.950 -0.053 0.000 2.270 159 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 159 F C 2.879 178.641 175.800 -0.063 0.000 1.087 159 F CA 1.285 59.253 58.000 -0.053 0.000 1.365 159 F CB -1.118 37.856 39.000 -0.044 0.000 1.056 159 F HN 0.245 nan 8.300 nan 0.000 0.506 160 T N -3.440 111.166 114.554 0.087 0.000 2.867 160 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 160 T C 2.170 176.851 174.700 -0.031 0.000 1.057 160 T CA 1.556 63.667 62.100 0.019 0.000 1.136 160 T CB -0.687 68.172 68.868 -0.014 0.000 0.874 160 T HN 0.095 nan 8.240 nan 0.000 0.466 161 S N 1.690 117.337 115.700 -0.088 0.000 2.345 161 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 161 S C 2.686 177.222 174.600 -0.107 0.000 1.031 161 S CA 0.922 59.042 58.200 -0.133 0.000 0.996 161 S CB -0.922 62.130 63.200 -0.248 0.000 0.882 161 S HN 0.746 nan 8.310 nan 0.000 0.445 162 A N 1.165 123.900 122.820 -0.141 0.000 1.917 162 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 162 A C 2.284 179.848 177.584 -0.033 0.000 1.182 162 A CA 2.298 54.258 52.037 -0.128 0.000 0.633 162 A CB -1.486 17.345 19.000 -0.280 0.000 0.819 162 A HN 0.497 nan 8.150 nan 0.000 0.448 163 T N -0.140 114.408 114.554 -0.010 0.000 2.759 163 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 163 T C 1.802 176.520 174.700 0.031 0.000 1.042 163 T CA 1.497 63.619 62.100 0.037 0.000 1.140 163 T CB -0.226 68.675 68.868 0.054 0.000 0.864 163 T HN 0.500 nan 8.240 nan 0.000 0.455 164 E N 0.875 121.078 120.200 0.005 0.000 2.072 164 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 164 E C 2.274 178.874 176.600 0.001 0.000 0.985 164 E CA 0.879 57.278 56.400 -0.002 0.000 0.801 164 E CB -0.015 29.672 29.700 -0.023 0.000 0.750 164 E HN 0.293 nan 8.360 nan 0.000 0.452 165 R N -0.348 120.154 120.500 0.003 0.000 2.334 165 R HA 0.126 4.466 4.340 -0.000 0.000 0.212 165 R C 0.203 176.513 176.300 0.017 0.000 0.897 165 R CA 0.069 56.170 56.100 0.001 0.000 1.056 165 R CB 0.030 30.324 30.300 -0.010 0.000 1.046 165 R HN 0.182 nan 8.270 nan 0.000 0.513 166 H N 0.572 119.622 119.070 -0.033 0.000 2.646 166 H HA 0.191 4.747 4.556 -0.000 0.000 0.328 166 H C 1.493 176.810 175.328 -0.020 0.000 0.998 166 H CA -0.342 55.688 56.048 -0.030 0.000 1.225 166 H CB 1.051 30.786 29.762 -0.045 0.000 1.457 166 H HN -0.009 nan 8.280 nan 0.000 0.505 167 I N 1.020 121.546 120.570 -0.074 0.000 2.850 167 I HA -0.125 4.045 4.170 -0.000 0.000 0.266 167 I C 0.640 176.813 176.117 0.094 0.000 1.257 167 I CA 1.144 62.448 61.300 0.006 0.000 1.465 167 I CB 0.039 38.002 38.000 -0.061 0.000 1.091 167 I HN 0.589 nan 8.210 nan 0.000 0.467 168 Q N 0.925 120.911 119.800 0.310 0.000 2.319 168 Q HA 0.306 4.646 4.340 -0.000 0.000 0.202 168 Q C -0.151 175.923 176.000 0.123 0.000 0.896 168 Q CA -0.036 55.885 55.803 0.198 0.000 0.942 168 Q CB 1.155 30.021 28.738 0.214 0.000 1.083 168 Q HN 0.412 nan 8.270 nan 0.000 0.510 169 V N 0.142 120.136 119.914 0.133 0.000 2.495 169 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 169 V C 0.348 176.501 176.094 0.098 0.000 1.031 169 V CA -0.278 62.071 62.300 0.082 0.000 0.871 169 V CB 1.489 33.325 31.823 0.021 0.000 0.988 169 V HN 0.389 nan 8.190 nan 0.000 0.432 170 G N 2.374 111.241 108.800 0.111 0.000 2.344 170 G HA2 0.427 4.387 3.960 -0.000 0.000 0.282 170 G HA3 0.427 4.387 3.960 -0.000 0.000 0.282 170 G C -0.684 174.282 174.900 0.111 0.000 1.281 170 G CA 0.352 45.514 45.100 0.103 0.000 0.877 170 G HN 0.546 nan 8.290 nan 0.000 0.494 171 D N -1.267 119.194 120.400 0.102 0.000 4.173 171 D HA -0.153 4.487 4.640 -0.000 0.000 0.206 171 D C 0.859 177.251 176.300 0.153 0.000 1.143 171 D CA 3.316 57.392 54.000 0.128 0.000 2.351 171 D CB -1.449 39.439 40.800 0.146 0.000 1.180 171 D HN 1.896 nan 8.370 nan 0.000 0.409 172 G N -0.206 108.698 108.800 0.173 0.000 2.720 172 G HA2 0.544 4.504 3.960 -0.000 0.000 0.295 172 G HA3 0.544 4.504 3.960 -0.000 0.000 0.295 172 G C -2.058 172.873 174.900 0.052 0.000 1.437 172 G CA -0.304 44.881 45.100 0.142 0.000 0.886 172 G HN 0.306 nan 8.290 nan 0.000 0.509 173 L N 0.259 121.355 121.223 -0.212 0.000 2.356 173 L HA 0.829 5.169 4.340 -0.000 0.000 0.277 173 L C -0.442 176.362 176.870 -0.109 0.000 0.996 173 L CA -0.849 53.857 54.840 -0.223 0.000 0.822 173 L CB 1.876 43.732 42.059 -0.338 0.000 1.256 173 L HN 0.634 nan 8.230 nan 0.000 0.413 174 E N 5.060 125.266 120.200 0.010 0.000 2.176 174 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 174 E C -1.417 175.178 176.600 -0.009 0.000 0.893 174 E CA -0.539 55.946 56.400 0.141 0.000 0.761 174 E CB 1.302 31.130 29.700 0.213 0.000 1.133 174 E HN 0.706 nan 8.360 nan 0.000 0.409 175 I N 4.272 124.861 120.570 0.030 0.000 2.493 175 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 175 I C -0.938 175.200 176.117 0.036 0.000 0.998 175 I CA -1.160 60.148 61.300 0.013 0.000 1.137 175 I CB 1.357 39.387 38.000 0.050 0.000 1.310 175 I HN 0.400 nan 8.210 nan 0.000 0.445 176 L N 6.536 127.778 121.223 0.033 0.000 2.341 176 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 176 L C -0.532 176.381 176.870 0.072 0.000 1.005 176 L CA -0.144 54.722 54.840 0.043 0.000 0.818 176 L CB 1.689 43.765 42.059 0.029 0.000 1.259 176 L HN 0.376 nan 8.230 nan 0.000 0.418 177 I N 3.801 124.420 120.570 0.080 0.000 2.389 177 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 177 I C -0.748 175.436 176.117 0.111 0.000 0.999 177 I CA -0.897 60.471 61.300 0.114 0.000 1.129 177 I CB 1.878 39.940 38.000 0.104 0.000 1.288 177 I HN 0.117 nan 8.210 nan 0.000 0.444 178 V N 5.207 125.203 119.914 0.137 0.000 2.370 178 V HA 0.540 4.660 4.120 -0.000 0.000 0.279 178 V C 0.350 176.532 176.094 0.147 0.000 1.029 178 V CA -0.259 62.112 62.300 0.118 0.000 0.870 178 V CB 1.342 33.224 31.823 0.098 0.000 0.984 178 V HN 0.923 nan 8.190 nan 0.000 0.451 179 T N 1.508 116.130 114.554 0.113 0.000 2.864 179 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 179 T C -0.204 174.542 174.700 0.077 0.000 1.082 179 T CA -1.099 61.069 62.100 0.113 0.000 1.009 179 T CB 1.863 70.783 68.868 0.087 0.000 1.234 179 T HN 0.708 nan 8.240 nan 0.000 0.526 183 G N 0.395 109.219 108.800 0.040 0.000 2.298 183 G HA2 0.019 3.979 3.960 -0.000 0.000 0.309 183 G HA3 0.019 3.979 3.960 -0.000 0.000 0.309 183 G C -1.491 173.438 174.900 0.049 0.000 1.279 183 G CA -0.379 44.745 45.100 0.040 0.000 1.042 183 G HN 0.104 nan 8.290 nan 0.000 0.480 184 V N 1.575 121.516 119.914 0.044 0.000 2.328 184 V HA 0.656 4.776 4.120 -0.000 0.000 0.278 184 V C 0.717 176.835 176.094 0.039 0.000 1.021 184 V CA -0.297 62.033 62.300 0.049 0.000 0.838 184 V CB 1.088 32.942 31.823 0.051 0.000 0.999 184 V HN 0.849 nan 8.190 nan 0.000 0.447 185 R N 4.277 124.801 120.500 0.041 0.000 2.720 185 R HA 0.675 5.015 4.340 -0.000 0.000 0.272 185 R C -0.635 175.685 176.300 0.034 0.000 0.991 185 R CA -0.823 55.295 56.100 0.031 0.000 1.010 185 R CB 1.462 31.779 30.300 0.027 0.000 1.141 185 R HN 0.641 nan 8.270 nan 0.000 0.494 186 K N 1.970 122.385 120.400 0.025 0.000 2.471 186 K HA 0.265 4.585 4.320 -0.000 0.000 0.252 186 K C -1.414 175.199 176.600 0.022 0.000 0.938 186 K CA -0.505 55.798 56.287 0.027 0.000 0.796 186 K CB 1.683 34.194 32.500 0.019 0.000 1.161 186 K HN 0.590 nan 8.250 nan 0.000 0.425 187 E N 2.921 123.143 120.200 0.038 0.000 2.256 187 E HA 0.388 4.738 4.350 -0.000 0.000 0.267 187 E C -1.562 175.042 176.600 0.006 0.000 0.892 187 E CA -0.939 55.457 56.400 -0.007 0.000 0.775 187 E CB 2.018 31.750 29.700 0.053 0.000 1.207 187 E HN 0.364 nan 8.360 nan 0.000 0.420 188 F N 1.939 121.659 119.950 -0.384 0.000 2.565 188 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 188 F C -1.841 173.569 175.800 -0.650 0.000 1.091 188 F CA -0.548 57.254 58.000 -0.330 0.000 0.915 188 F CB 1.200 40.077 39.000 -0.205 0.000 1.208 188 F HN 0.387 nan 8.300 nan 0.000 0.453 189 Y N 2.752 122.376 120.300 -1.127 0.000 2.524 189 Y HA 0.382 4.932 4.550 -0.000 0.000 0.347 189 Y C -0.344 174.925 175.900 -1.052 0.000 1.005 189 Y CA -1.127 56.482 58.100 -0.819 0.000 1.025 189 Y CB 1.685 39.906 38.460 -0.398 0.000 1.275 189 Y HN 0.446 nan 8.280 nan 0.000 0.460 190 E N 2.818 122.780 120.200 -0.397 0.000 2.349 190 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 190 E C -1.028 175.518 176.600 -0.091 0.000 1.064 190 E CA -0.277 56.003 56.400 -0.199 0.000 0.886 190 E CB 1.500 31.184 29.700 -0.026 0.000 1.036 190 E HN 0.508 nan 8.360 nan 0.000 0.413 191 L N 1.277 122.485 121.223 -0.024 0.000 2.350 191 L HA 0.365 4.705 4.340 -0.000 0.000 0.260 191 L C 0.020 176.914 176.870 0.040 0.000 1.015 191 L CA -1.035 53.814 54.840 0.016 0.000 0.821 191 L CB 1.886 43.971 42.059 0.042 0.000 1.370 191 L HN 0.245 nan 8.230 nan 0.000 0.416 192 K N 0.928 121.351 120.400 0.039 0.000 2.524 192 K HA 0.003 4.323 4.320 -0.000 0.000 0.279 192 K C 0.298 176.930 176.600 0.053 0.000 0.993 192 K CA 0.387 56.698 56.287 0.041 0.000 1.030 192 K CB 0.494 33.014 32.500 0.033 0.000 0.891 192 K HN 0.437 nan 8.250 nan 0.000 0.488 193 R N 1.672 122.204 120.500 0.053 0.000 2.356 193 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 193 R C 0.097 176.430 176.300 0.056 0.000 0.929 193 R CA -0.071 56.066 56.100 0.061 0.000 1.084 193 R CB -0.121 30.216 30.300 0.062 0.000 1.105 193 R HN 0.677 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.430 120.400 0.050 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.029 54.000 0.048 0.000 0.868 194 D CB 0.000 40.824 40.800 0.040 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683