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 1pg7_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK EYYMHWVRQA PGKGLEWVGL DATA SEQUENCE IPEQGNTIYD PKFQDRATIS ADNSKNTAYL QLRAEDTAVY YcARDTAAYF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.555 176.600 -0.076 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 V N 3.861 123.634 119.914 -0.236 0.000 2.614 2 V HA 0.261 4.415 4.120 0.057 0.000 0.291 2 V C 0.221 176.215 176.094 -0.166 0.000 1.049 2 V CA 0.401 62.490 62.300 -0.351 0.000 1.038 2 V CB 1.303 32.391 31.823 -1.224 0.000 0.980 2 V HN 0.654 nan 8.190 nan 0.000 0.481 3 Q N 3.692 123.496 119.800 0.006 0.000 2.340 3 Q HA 0.666 5.041 4.340 0.057 0.000 0.276 3 Q C -1.931 174.131 176.000 0.103 0.000 1.048 3 Q CA -0.705 55.135 55.803 0.061 0.000 0.832 3 Q CB 2.339 31.103 28.738 0.042 0.000 1.373 3 Q HN 0.683 nan 8.270 nan 0.000 0.409 4 L N 3.048 124.333 121.223 0.103 0.000 2.404 4 L HA 0.623 4.997 4.340 0.057 0.000 0.272 4 L C -1.209 175.701 176.870 0.067 0.000 0.980 4 L CA -0.889 53.997 54.840 0.077 0.000 0.836 4 L CB 2.110 44.215 42.059 0.076 0.000 1.238 4 L HN 0.358 nan 8.230 nan 0.000 0.408 5 V N 2.766 122.702 119.914 0.037 0.000 2.444 5 V HA 0.378 4.532 4.120 0.057 0.000 0.294 5 V C -0.322 175.803 176.094 0.051 0.000 1.022 5 V CA -0.674 61.655 62.300 0.049 0.000 0.850 5 V CB 1.893 33.737 31.823 0.035 0.000 0.992 5 V HN 0.702 nan 8.190 nan 0.000 0.426 6 E N 2.834 123.085 120.200 0.085 0.000 2.222 6 E HA 0.812 5.197 4.350 0.057 0.000 0.272 6 E C -0.409 176.255 176.600 0.108 0.000 0.982 6 E CA -0.563 55.912 56.400 0.124 0.000 0.842 6 E CB 2.061 31.876 29.700 0.191 0.000 1.144 6 E HN 0.786 nan 8.360 nan 0.000 0.397 7 S N -0.377 115.392 115.700 0.116 0.000 2.625 7 S HA 0.769 5.273 4.470 0.057 0.000 0.271 7 S C 0.528 175.174 174.600 0.076 0.000 1.161 7 S CA -0.353 57.896 58.200 0.081 0.000 0.820 7 S CB 1.621 64.859 63.200 0.064 0.000 1.137 7 S HN 0.932 nan 8.310 nan 0.000 0.470 8 G N -0.524 108.301 108.800 0.043 0.000 2.231 8 G HA2 0.064 4.059 3.960 0.057 0.000 0.206 8 G HA3 0.064 4.059 3.960 0.057 0.000 0.206 8 G C 0.625 175.518 174.900 -0.011 0.000 0.996 8 G CA 0.047 45.155 45.100 0.013 0.000 0.645 8 G HN 1.520 nan 8.290 nan 0.000 0.498 9 G N -0.114 108.691 108.800 0.008 0.000 2.636 9 G HA2 0.728 4.723 3.960 0.057 0.000 0.246 9 G HA3 0.728 4.723 3.960 0.057 0.000 0.246 9 G C 0.621 175.524 174.900 0.005 0.000 1.216 9 G CA 1.052 46.156 45.100 0.005 0.000 0.854 9 G HN 1.794 nan 8.290 nan 0.000 0.572 10 G N -1.045 107.761 108.800 0.010 0.000 2.359 10 G HA2 0.428 4.423 3.960 0.057 0.000 0.293 10 G HA3 0.428 4.423 3.960 0.057 0.000 0.293 10 G C -1.421 173.497 174.900 0.030 0.000 1.300 10 G CA -0.629 44.479 45.100 0.014 0.000 0.888 10 G HN 1.188 nan 8.290 nan 0.000 0.541 11 L N 0.526 121.774 121.223 0.043 0.000 2.410 11 L HA 0.653 5.027 4.340 0.057 0.000 0.273 11 L C 0.011 176.921 176.870 0.067 0.000 1.144 11 L CA -0.098 54.792 54.840 0.082 0.000 0.863 11 L CB 0.857 42.984 42.059 0.114 0.000 1.140 11 L HN 0.598 nan 8.230 nan 0.000 0.463 12 V N 4.633 124.590 119.914 0.073 0.000 2.760 12 V HA 0.421 4.575 4.120 0.057 0.000 0.309 12 V C -0.401 175.722 176.094 0.048 0.000 1.077 12 V CA -1.015 61.310 62.300 0.042 0.000 0.910 12 V CB 1.836 33.666 31.823 0.011 0.000 1.008 12 V HN 0.690 nan 8.190 nan 0.000 0.424 13 Q N 2.916 122.733 119.800 0.028 0.000 2.373 13 Q HA 0.304 4.678 4.340 0.057 0.000 0.255 13 Q C -2.486 173.520 176.000 0.011 0.000 0.980 13 Q CA -1.785 54.029 55.803 0.018 0.000 0.882 13 Q CB 0.594 29.335 28.738 0.005 0.000 1.249 13 Q HN 0.409 nan 8.270 nan 0.000 0.438 14 P HA 0.029 nan 4.420 nan 0.000 0.267 14 P C 0.580 177.879 177.300 -0.001 0.000 1.205 14 P CA 0.979 64.082 63.100 0.006 0.000 0.765 14 P CB 0.410 32.110 31.700 -0.000 0.000 0.828 15 G N 1.910 110.709 108.800 -0.001 0.000 2.234 15 G HA2 -0.161 3.834 3.960 0.057 0.000 0.235 15 G HA3 -0.161 3.834 3.960 0.057 0.000 0.235 15 G C 0.683 175.574 174.900 -0.015 0.000 0.997 15 G CA -0.146 44.949 45.100 -0.008 0.000 0.623 15 G HN 0.855 nan 8.290 nan 0.000 0.514 16 G N -0.204 108.587 108.800 -0.015 0.000 2.516 16 G HA2 0.579 4.574 3.960 0.057 0.000 0.276 16 G HA3 0.579 4.574 3.960 0.057 0.000 0.276 16 G C 0.085 174.961 174.900 -0.040 0.000 1.390 16 G CA 0.811 45.896 45.100 -0.025 0.000 1.050 16 G HN 1.057 nan 8.290 nan 0.000 0.519 17 S N -1.249 114.418 115.700 -0.055 0.000 2.599 17 S HA 0.619 5.124 4.470 0.057 0.000 0.294 17 S C -0.967 173.571 174.600 -0.103 0.000 1.094 17 S CA -0.507 57.643 58.200 -0.084 0.000 0.931 17 S CB 1.681 64.828 63.200 -0.088 0.000 1.093 17 S HN 0.831 nan 8.310 nan 0.000 0.488 18 L N -0.164 120.967 121.223 -0.154 0.000 2.362 18 L HA 0.825 5.199 4.340 0.057 0.000 0.271 18 L C -0.472 176.265 176.870 -0.221 0.000 1.002 18 L CA -0.656 54.070 54.840 -0.191 0.000 0.818 18 L CB 1.082 42.982 42.059 -0.265 0.000 1.298 18 L HN 0.487 nan 8.230 nan 0.000 0.420 19 R N 3.748 124.139 120.500 -0.181 0.000 2.467 19 R HA 0.600 4.974 4.340 0.057 0.000 0.299 19 R C -1.694 174.533 176.300 -0.120 0.000 1.120 19 R CA -0.438 55.565 56.100 -0.161 0.000 0.940 19 R CB 0.820 31.051 30.300 -0.115 0.000 1.161 19 R HN 0.918 nan 8.270 nan 0.000 0.506 20 L N 2.204 123.313 121.223 -0.190 0.000 2.334 20 L HA 0.553 4.928 4.340 0.057 0.000 0.275 20 L C 0.583 177.532 176.870 0.132 0.000 1.036 20 L CA -0.771 54.014 54.840 -0.093 0.000 0.807 20 L CB 1.818 43.709 42.059 -0.281 0.000 1.231 20 L HN 0.564 nan 8.230 nan 0.000 0.438 21 S N 0.220 116.065 115.700 0.241 0.000 2.568 21 S HA 0.577 5.082 4.470 0.057 0.000 0.293 21 S C -0.914 173.808 174.600 0.204 0.000 1.089 21 S CA -0.802 57.537 58.200 0.232 0.000 0.945 21 S CB 1.958 65.285 63.200 0.212 0.000 1.077 21 S HN 0.691 nan 8.310 nan 0.000 0.485 22 c N 2.796 121.417 118.600 0.035 0.000 2.455 22 c HA 0.780 5.384 4.570 0.057 0.000 0.321 22 c C 0.362 174.378 174.090 -0.123 0.000 1.102 22 c CA -0.233 56.078 56.329 -0.032 0.000 1.413 22 c CB -0.885 41.530 42.510 -0.158 0.000 1.952 22 c HN 1.131 nan 8.230 nan 0.000 0.428 23 A N 4.651 127.422 122.820 -0.080 0.000 2.347 23 A HA 0.688 5.043 4.320 0.057 0.000 0.287 23 A C 0.496 178.015 177.584 -0.108 0.000 1.199 23 A CA 0.271 52.247 52.037 -0.102 0.000 0.851 23 A CB 0.249 19.215 19.000 -0.056 0.000 1.118 23 A HN 1.519 nan 8.150 nan 0.000 0.525 24 A N 2.787 125.492 122.820 -0.192 0.000 2.295 24 A HA 0.826 5.181 4.320 0.057 0.000 0.318 24 A C 0.379 177.784 177.584 -0.298 0.000 1.134 24 A CA 0.155 52.026 52.037 -0.276 0.000 0.827 24 A CB 0.615 19.240 19.000 -0.625 0.000 1.136 24 A HN 2.034 nan 8.150 nan 0.000 0.493 25 S N -0.517 115.045 115.700 -0.230 0.000 2.537 25 S HA 0.663 5.168 4.470 0.057 0.000 0.270 25 S C 0.267 174.840 174.600 -0.045 0.000 1.142 25 S CA 0.193 58.297 58.200 -0.159 0.000 0.870 25 S CB 1.139 64.295 63.200 -0.074 0.000 1.112 25 S HN 2.654 nan 8.310 nan 0.000 0.466 26 G N 0.646 109.422 108.800 -0.040 0.000 2.157 26 G HA2 0.004 3.999 3.960 0.057 0.000 0.239 26 G HA3 0.004 3.999 3.960 0.057 0.000 0.239 26 G C -0.181 174.817 174.900 0.165 0.000 0.982 26 G CA 0.627 45.755 45.100 0.048 0.000 0.650 26 G HN 2.167 nan 8.290 nan 0.000 0.527 27 F N -1.701 118.174 119.950 -0.125 0.000 2.900 27 F HA 0.623 5.184 4.527 0.057 0.000 0.321 27 F C -1.262 174.503 175.800 -0.058 0.000 1.160 27 F CA -1.888 56.053 58.000 -0.099 0.000 0.890 27 F CB 0.244 39.103 39.000 -0.236 0.000 1.334 27 F HN -0.041 nan 8.300 nan 0.000 0.459 28 N N 1.909 120.603 118.700 -0.009 0.000 2.446 28 N HA 0.498 5.273 4.740 0.057 0.000 0.265 28 N C 1.134 176.663 175.510 0.030 0.000 0.975 28 N CA -0.605 52.376 53.050 -0.116 0.000 0.928 28 N CB 2.132 40.626 38.487 0.013 0.000 1.160 28 N HN 0.802 nan 8.380 nan 0.000 0.495 29 I N -0.109 120.355 120.570 -0.176 0.000 2.423 29 I HA -0.247 3.957 4.170 0.057 0.000 0.254 29 I C 2.084 178.266 176.117 0.109 0.000 1.151 29 I CA 1.225 62.557 61.300 0.053 0.000 1.421 29 I CB -0.126 37.840 38.000 -0.057 0.000 1.079 29 I HN 0.491 nan 8.210 nan 0.000 0.431 30 K N 2.263 122.688 120.400 0.041 0.000 2.160 30 K HA -0.220 4.135 4.320 0.057 0.000 0.206 30 K C 1.713 178.327 176.600 0.023 0.000 1.047 30 K CA 2.142 58.441 56.287 0.021 0.000 0.930 30 K CB -0.122 32.380 32.500 0.002 0.000 0.720 30 K HN 0.791 nan 8.250 nan 0.000 0.450 31 E N -1.496 118.759 120.200 0.090 0.000 2.499 31 E HA 0.047 4.432 4.350 0.057 0.000 0.199 31 E C -0.820 175.730 176.600 -0.083 0.000 1.016 31 E CA -0.436 55.963 56.400 -0.002 0.000 0.933 31 E CB 0.196 29.881 29.700 -0.026 0.000 1.050 31 E HN 0.159 nan 8.360 nan 0.000 0.462 32 Y N -0.341 119.967 120.300 0.014 0.000 2.553 32 Y HA 0.338 4.923 4.550 0.058 0.000 0.347 32 Y C -0.806 175.091 175.900 -0.005 0.000 1.019 32 Y CA -1.341 56.784 58.100 0.041 0.000 1.032 32 Y CB 1.391 39.925 38.460 0.123 0.000 1.284 32 Y HN -0.053 nan 8.280 nan 0.000 0.466 33 Y N 3.130 123.578 120.300 0.247 0.000 2.436 33 Y HA 0.280 4.864 4.550 0.057 0.000 0.336 33 Y C -0.079 176.000 175.900 0.299 0.000 1.049 33 Y CA -0.058 58.174 58.100 0.221 0.000 1.294 33 Y CB 0.481 39.083 38.460 0.236 0.000 1.179 33 Y HN 0.224 nan 8.280 nan 0.000 0.520 34 M N 4.454 124.260 119.600 0.343 0.000 2.294 34 M HA 0.358 4.873 4.480 0.057 0.000 0.335 34 M C -0.493 175.965 176.300 0.262 0.000 1.079 34 M CA -0.494 54.954 55.300 0.246 0.000 0.982 34 M CB 1.291 33.938 32.600 0.079 0.000 1.651 34 M HN 0.719 nan 8.290 nan 0.000 0.437 35 H N 0.219 119.259 119.070 -0.050 0.000 2.797 35 H HA 0.502 5.092 4.556 0.057 0.000 0.362 35 H C -1.433 173.695 175.328 -0.334 0.000 1.183 35 H CA -0.658 55.371 56.048 -0.031 0.000 1.197 35 H CB 2.192 32.072 29.762 0.197 0.000 1.835 35 H HN 0.638 nan 8.280 nan 0.000 0.567 36 W N 1.030 122.307 121.300 -0.039 0.000 2.683 36 W HA 0.478 5.168 4.660 0.051 0.000 0.329 36 W C -1.082 175.388 176.519 -0.082 0.000 1.037 36 W CA -0.401 56.910 57.345 -0.057 0.000 1.232 36 W CB 1.795 31.225 29.460 -0.050 0.000 1.390 36 W HN 0.151 nan 8.180 nan 0.000 0.465 37 V N 4.076 124.137 119.914 0.246 0.000 2.914 37 V HA 0.691 4.846 4.120 0.057 0.000 0.314 37 V C -0.254 176.033 176.094 0.322 0.000 1.084 37 V CA -1.232 61.224 62.300 0.261 0.000 0.963 37 V CB 2.137 34.096 31.823 0.226 0.000 1.025 37 V HN 0.595 nan 8.190 nan 0.000 0.432 38 R N 2.472 123.091 120.500 0.198 0.000 2.799 38 R HA 0.808 5.183 4.340 0.057 0.000 0.270 38 R C -1.468 174.858 176.300 0.044 0.000 1.010 38 R CA -0.948 55.119 56.100 -0.055 0.000 0.916 38 R CB 2.347 32.287 30.300 -0.599 0.000 1.228 38 R HN 0.622 nan 8.270 nan 0.000 0.469 39 Q N 1.380 121.155 119.800 -0.042 0.000 2.309 39 Q HA 0.465 4.839 4.340 0.057 0.000 0.254 39 Q C -1.517 174.476 176.000 -0.011 0.000 0.938 39 Q CA -0.509 55.320 55.803 0.042 0.000 0.789 39 Q CB 2.296 31.123 28.738 0.148 0.000 1.313 39 Q HN 0.854 nan 8.270 nan 0.000 0.438 40 A N 4.571 127.397 122.820 0.010 0.000 2.386 40 A HA 0.533 4.887 4.320 0.057 0.000 0.248 40 A C -2.308 175.304 177.584 0.046 0.000 1.082 40 A CA -1.087 50.966 52.037 0.025 0.000 0.789 40 A CB -0.146 18.881 19.000 0.045 0.000 1.025 40 A HN 0.563 nan 8.150 nan 0.000 0.490 41 P HA 0.140 nan 4.420 nan 0.000 0.258 41 P C 0.972 178.313 177.300 0.067 0.000 1.172 41 P CA 2.151 65.293 63.100 0.069 0.000 0.762 41 P CB 0.255 32.012 31.700 0.095 0.000 0.764 42 G N 2.094 110.931 108.800 0.062 0.000 2.187 42 G HA2 -0.292 3.703 3.960 0.057 0.000 0.261 42 G HA3 -0.292 3.703 3.960 0.057 0.000 0.261 42 G C 0.216 175.148 174.900 0.052 0.000 1.000 42 G CA 0.293 45.427 45.100 0.057 0.000 0.718 42 G HN 0.525 nan 8.290 nan 0.000 0.519 43 K N -0.595 119.837 120.400 0.054 0.000 2.312 43 K HA 0.654 5.008 4.320 0.057 0.000 0.236 43 K C 1.097 177.733 176.600 0.059 0.000 1.079 43 K CA -0.511 55.809 56.287 0.054 0.000 0.900 43 K CB 1.052 33.585 32.500 0.055 0.000 1.297 43 K HN 0.194 nan 8.250 nan 0.000 0.498 44 G N 0.314 109.153 108.800 0.064 0.000 2.563 44 G HA2 0.368 4.362 3.960 0.057 0.000 0.283 44 G HA3 0.368 4.362 3.960 0.057 0.000 0.283 44 G C -0.379 174.581 174.900 0.099 0.000 1.309 44 G CA -0.714 44.431 45.100 0.074 0.000 1.022 44 G HN 0.292 nan 8.290 nan 0.000 0.501 45 L N -0.233 121.063 121.223 0.122 0.000 2.375 45 L HA 0.443 4.818 4.340 0.057 0.000 0.271 45 L C 0.155 177.150 176.870 0.208 0.000 1.107 45 L CA -0.189 54.755 54.840 0.173 0.000 0.806 45 L CB 1.176 43.352 42.059 0.195 0.000 1.146 45 L HN 0.506 nan 8.230 nan 0.000 0.447 46 E N 0.985 121.336 120.200 0.251 0.000 2.292 46 E HA 0.188 4.572 4.350 0.057 0.000 0.272 46 E C -1.774 175.072 176.600 0.410 0.000 0.881 46 E CA -0.731 55.852 56.400 0.305 0.000 0.754 46 E CB 2.428 32.289 29.700 0.269 0.000 1.201 46 E HN 0.406 nan 8.360 nan 0.000 0.425 47 W N 3.732 125.205 121.300 0.289 0.000 2.351 47 W HA 0.295 4.987 4.660 0.053 0.000 0.311 47 W C -0.111 176.656 176.519 0.413 0.000 1.168 47 W CA -0.241 57.301 57.345 0.328 0.000 1.200 47 W CB 0.953 30.605 29.460 0.320 0.000 1.221 47 W HN 0.353 nan 8.180 nan 0.000 0.519 48 V N 5.082 124.865 119.914 -0.219 0.000 2.521 48 V HA 0.521 4.675 4.120 0.057 0.000 0.239 48 V C 1.054 176.723 176.094 -0.707 0.000 1.053 48 V CA 1.190 63.347 62.300 -0.239 0.000 1.073 48 V CB -0.634 31.038 31.823 -0.251 0.000 0.746 48 V HN 0.809 nan 8.190 nan 0.000 0.476 49 G N -0.296 107.756 108.800 -1.248 0.000 2.320 49 G HA2 0.518 4.512 3.960 0.057 0.000 0.296 49 G HA3 0.518 4.512 3.960 0.057 0.000 0.296 49 G C -2.171 172.364 174.900 -0.608 0.000 1.306 49 G CA -0.076 44.245 45.100 -1.299 0.000 0.836 49 G HN 0.491 nan 8.290 nan 0.000 0.517 50 L N -1.685 119.350 121.223 -0.313 0.000 2.403 50 L HA 0.982 5.356 4.340 0.057 0.000 0.253 50 L C -0.574 176.226 176.870 -0.117 0.000 1.045 50 L CA -1.062 53.653 54.840 -0.208 0.000 0.845 50 L CB 1.709 43.523 42.059 -0.408 0.000 1.447 50 L HN 0.986 nan 8.230 nan 0.000 0.411 51 I N -0.805 119.759 120.570 -0.010 0.000 3.580 51 I HA 0.738 4.942 4.170 0.057 0.000 0.296 51 I C -2.278 173.851 176.117 0.020 0.000 1.146 51 I CA -1.745 59.561 61.300 0.011 0.000 1.051 51 I CB 3.046 41.073 38.000 0.045 0.000 1.364 51 I HN 0.722 nan 8.210 nan 0.000 0.482 52 P HA 0.203 nan 4.420 nan 0.000 0.411 52 P C 0.551 177.734 177.300 -0.195 0.000 1.133 52 P CA 0.145 63.067 63.100 -0.297 0.000 1.549 52 P CB 0.807 32.293 31.700 -0.358 0.000 1.380 53 E N 0.742 120.820 120.200 -0.203 0.000 2.077 53 E HA -0.154 4.230 4.350 0.057 0.000 0.193 53 E C 1.578 178.150 176.600 -0.047 0.000 0.989 53 E CA 1.431 57.777 56.400 -0.090 0.000 0.800 53 E CB 0.304 29.983 29.700 -0.036 0.000 0.746 53 E HN 0.141 nan 8.360 nan 0.000 0.452 54 Q N -2.237 117.540 119.800 -0.038 0.000 2.040 54 Q HA 0.138 4.512 4.340 0.057 0.000 0.212 54 Q C 0.942 176.937 176.000 -0.008 0.000 0.766 54 Q CA 0.913 56.708 55.803 -0.013 0.000 0.967 54 Q CB 1.095 29.836 28.738 0.005 0.000 1.202 54 Q HN 0.249 nan 8.270 nan 0.000 0.446 55 G N 1.619 110.408 108.800 -0.019 0.000 2.176 55 G HA2 -0.234 3.760 3.960 0.057 0.000 0.232 55 G HA3 -0.234 3.760 3.960 0.057 0.000 0.232 55 G C -0.194 174.713 174.900 0.010 0.000 0.986 55 G CA -0.064 45.034 45.100 -0.003 0.000 0.643 55 G HN 0.309 nan 8.290 nan 0.000 0.522 56 N N 1.482 120.191 118.700 0.014 0.000 2.395 56 N HA 0.420 5.194 4.740 0.057 0.000 0.246 56 N C 0.474 175.981 175.510 -0.005 0.000 1.246 56 N CA 1.396 54.460 53.050 0.023 0.000 0.879 56 N CB 0.771 39.283 38.487 0.042 0.000 1.098 56 N HN 0.616 nan 8.380 nan 0.000 0.444 57 T N -0.968 113.564 114.554 -0.036 0.000 2.840 57 T HA 0.682 5.067 4.350 0.057 0.000 0.287 57 T C -0.247 174.249 174.700 -0.340 0.000 0.991 57 T CA -0.725 61.250 62.100 -0.208 0.000 0.964 57 T CB 0.604 69.397 68.868 -0.124 0.000 0.954 57 T HN 0.145 nan 8.240 nan 0.000 0.438 58 I N 3.209 123.516 120.570 -0.438 0.000 2.465 58 I HA 0.600 4.804 4.170 0.057 0.000 0.291 58 I C -1.007 174.867 176.117 -0.406 0.000 1.014 58 I CA -0.832 60.340 61.300 -0.214 0.000 1.093 58 I CB 1.401 39.466 38.000 0.108 0.000 1.267 58 I HN 0.669 nan 8.210 nan 0.000 0.431 59 Y N 2.019 122.421 120.300 0.171 0.000 2.605 59 Y HA 0.451 5.034 4.550 0.056 0.000 0.343 59 Y C -0.043 176.036 175.900 0.298 0.000 1.036 59 Y CA -1.278 56.877 58.100 0.092 0.000 1.065 59 Y CB 0.864 39.369 38.460 0.075 0.000 1.288 59 Y HN 0.414 nan 8.280 nan 0.000 0.481 60 D N 1.835 122.556 120.400 0.535 0.000 2.383 60 D HA 0.126 4.800 4.640 0.057 0.000 0.252 60 D C -1.889 174.620 176.300 0.347 0.000 1.166 60 D CA -1.771 52.535 54.000 0.510 0.000 0.879 60 D CB 1.555 42.648 40.800 0.489 0.000 1.164 60 D HN 0.231 nan 8.370 nan 0.000 0.462 61 P HA -0.148 nan 4.420 nan 0.000 0.217 61 P C 1.059 178.388 177.300 0.049 0.000 1.148 61 P CA 1.371 64.557 63.100 0.143 0.000 0.828 61 P CB 0.252 32.019 31.700 0.111 0.000 0.783 62 K N -1.463 118.903 120.400 -0.057 0.000 2.127 62 K HA -0.182 4.172 4.320 0.057 0.000 0.208 62 K C 1.422 177.842 176.600 -0.300 0.000 1.047 62 K CA 1.415 57.557 56.287 -0.241 0.000 0.927 62 K CB -0.595 31.627 32.500 -0.463 0.000 0.716 62 K HN 0.186 nan 8.250 nan 0.000 0.450 63 F N 2.025 122.005 119.950 0.050 0.000 2.802 63 F HA -0.028 4.530 4.527 0.052 0.000 0.300 63 F C 0.266 176.045 175.800 -0.036 0.000 1.168 63 F CA 0.250 58.250 58.000 0.001 0.000 1.433 63 F CB -0.817 38.169 39.000 -0.023 0.000 1.115 63 F HN 0.122 nan 8.300 nan 0.000 0.582 64 Q N 1.556 121.410 119.800 0.089 0.000 2.377 64 Q HA -0.342 4.033 4.340 0.057 0.000 0.368 64 Q C 0.193 176.199 176.000 0.011 0.000 1.284 64 Q CA 0.777 56.606 55.803 0.044 0.000 1.172 64 Q CB -2.109 26.643 28.738 0.024 0.000 1.331 64 Q HN 0.807 nan 8.270 nan 0.000 0.311 65 D N -1.052 119.329 120.400 -0.032 0.000 3.059 65 D HA -0.317 4.358 4.640 0.057 0.000 0.213 65 D C 0.478 176.696 176.300 -0.137 0.000 1.144 65 D CA 2.146 56.082 54.000 -0.106 0.000 0.975 65 D CB -0.773 39.994 40.800 -0.055 0.000 1.125 65 D HN 0.741 nan 8.370 nan 0.000 0.412 66 R N 0.238 120.683 120.500 -0.092 0.000 2.153 66 R HA 0.397 4.771 4.340 0.057 0.000 0.218 66 R C 1.046 177.226 176.300 -0.200 0.000 1.072 66 R CA 1.120 57.162 56.100 -0.097 0.000 0.990 66 R CB 0.283 30.577 30.300 -0.010 0.000 0.889 66 R HN 0.396 nan 8.270 nan 0.000 0.452 67 A N 0.702 123.330 122.820 -0.320 0.000 2.290 67 A HA 0.448 4.802 4.320 0.057 0.000 0.310 67 A C -0.617 176.600 177.584 -0.611 0.000 1.202 67 A CA -0.158 51.601 52.037 -0.464 0.000 0.837 67 A CB 1.024 19.703 19.000 -0.535 0.000 1.139 67 A HN 0.035 nan 8.150 nan 0.000 0.509 68 T N 3.462 117.822 114.554 -0.324 0.000 2.906 68 T HA 0.462 4.846 4.350 0.057 0.000 0.302 68 T C -0.424 174.292 174.700 0.027 0.000 1.002 68 T CA 0.039 62.062 62.100 -0.128 0.000 0.988 68 T CB 0.351 69.154 68.868 -0.108 0.000 0.972 68 T HN 0.480 nan 8.240 nan 0.000 0.447 69 I N 3.559 124.295 120.570 0.276 0.000 2.359 69 I HA 0.565 4.769 4.170 0.057 0.000 0.294 69 I C 0.609 176.845 176.117 0.199 0.000 0.987 69 I CA -0.258 61.169 61.300 0.211 0.000 1.225 69 I CB 1.411 39.560 38.000 0.250 0.000 1.366 69 I HN 0.709 nan 8.210 nan 0.000 0.466 70 S N 4.728 120.564 115.700 0.227 0.000 2.794 70 S HA 0.979 5.483 4.470 0.057 0.000 0.299 70 S C -0.957 173.816 174.600 0.288 0.000 1.179 70 S CA -0.745 57.586 58.200 0.218 0.000 0.838 70 S CB 2.405 65.706 63.200 0.168 0.000 1.206 70 S HN 0.845 nan 8.310 nan 0.000 0.523 71 A N 0.238 123.209 122.820 0.252 0.000 2.594 71 A HA 0.685 5.040 4.320 0.057 0.000 0.296 71 A C -2.193 175.504 177.584 0.187 0.000 1.061 71 A CA -0.473 51.682 52.037 0.197 0.000 0.689 71 A CB 1.702 20.755 19.000 0.089 0.000 1.280 71 A HN 0.788 nan 8.150 nan 0.000 0.406 72 D N 0.789 121.289 120.400 0.167 0.000 2.462 72 D HA 0.300 4.974 4.640 0.057 0.000 0.245 72 D C 0.488 176.811 176.300 0.039 0.000 1.122 72 D CA -0.282 53.800 54.000 0.136 0.000 0.864 72 D CB 0.601 41.539 40.800 0.230 0.000 1.098 72 D HN 0.554 nan 8.370 nan 0.000 0.541 73 N N 0.938 119.649 118.700 0.019 0.000 2.223 73 N HA -0.173 4.601 4.740 0.057 0.000 0.185 73 N C 1.677 177.174 175.510 -0.022 0.000 1.016 73 N CA 1.052 54.093 53.050 -0.015 0.000 0.863 73 N CB 0.253 38.734 38.487 -0.010 0.000 0.983 73 N HN 0.400 nan 8.380 nan 0.000 0.429 74 S N 0.780 116.479 115.700 -0.002 0.000 2.447 74 S HA -0.023 4.482 4.470 0.057 0.000 0.233 74 S C 1.496 176.089 174.600 -0.012 0.000 1.006 74 S CA 0.786 58.982 58.200 -0.006 0.000 0.957 74 S CB 0.045 63.248 63.200 0.006 0.000 0.773 74 S HN 0.232 nan 8.310 nan 0.000 0.507 75 K N 0.487 120.884 120.400 -0.006 0.000 2.358 75 K HA 0.237 4.591 4.320 0.057 0.000 0.200 75 K C 0.076 176.632 176.600 -0.073 0.000 1.030 75 K CA 0.113 56.390 56.287 -0.017 0.000 1.097 75 K CB 0.002 32.522 32.500 0.034 0.000 0.862 75 K HN 0.314 nan 8.250 nan 0.000 0.534 76 N N 1.788 120.431 118.700 -0.096 0.000 2.727 76 N HA -0.136 4.639 4.740 0.057 0.000 0.249 76 N C -1.567 173.819 175.510 -0.207 0.000 1.048 76 N CA 0.991 53.939 53.050 -0.171 0.000 0.714 76 N CB -0.947 37.411 38.487 -0.216 0.000 0.959 76 N HN 0.064 nan 8.380 nan 0.000 0.544 77 T N -0.328 114.110 114.554 -0.194 0.000 2.863 77 T HA 0.808 5.193 4.350 0.057 0.000 0.285 77 T C -0.114 174.339 174.700 -0.411 0.000 1.009 77 T CA -0.022 61.885 62.100 -0.322 0.000 0.989 77 T CB 1.857 70.480 68.868 -0.408 0.000 1.004 77 T HN 0.377 nan 8.240 nan 0.000 0.455 78 A N 2.345 124.937 122.820 -0.380 0.000 2.337 78 A HA 0.873 5.228 4.320 0.057 0.000 0.331 78 A C -1.621 175.858 177.584 -0.176 0.000 1.137 78 A CA -0.649 51.286 52.037 -0.170 0.000 0.807 78 A CB 0.727 19.713 19.000 -0.024 0.000 1.250 78 A HN 0.796 nan 8.150 nan 0.000 0.468 79 Y N -0.129 120.373 120.300 0.336 0.000 2.536 79 Y HA 0.645 5.229 4.550 0.057 0.000 0.347 79 Y C -0.527 175.386 175.900 0.022 0.000 1.000 79 Y CA -0.959 57.279 58.100 0.231 0.000 1.051 79 Y CB 2.215 40.710 38.460 0.059 0.000 1.259 79 Y HN 0.581 nan 8.280 nan 0.000 0.468 80 L N 2.848 123.876 121.223 -0.325 0.000 2.406 80 L HA 0.575 4.950 4.340 0.057 0.000 0.272 80 L C -1.120 175.425 176.870 -0.542 0.000 0.980 80 L CA -0.584 53.736 54.840 -0.867 0.000 0.831 80 L CB 1.821 42.581 42.059 -2.165 0.000 1.253 80 L HN 0.778 nan 8.230 nan 0.000 0.406 81 Q N 4.569 124.141 119.800 -0.379 0.000 2.342 81 Q HA 0.914 5.288 4.340 0.057 0.000 0.267 81 Q C -2.043 173.766 176.000 -0.317 0.000 1.038 81 Q CA -0.548 55.074 55.803 -0.301 0.000 0.832 81 Q CB 1.813 30.430 28.738 -0.202 0.000 1.323 81 Q HN 0.790 nan 8.270 nan 0.000 0.448 82 L N 2.530 123.753 121.223 -0.001 0.000 2.643 82 L HA 0.563 4.938 4.340 0.057 0.000 0.256 82 L C -1.147 175.743 176.870 0.032 0.000 0.931 82 L CA -0.725 54.127 54.840 0.020 0.000 0.895 82 L CB 2.404 44.468 42.059 0.008 0.000 1.430 82 L HN 0.744 nan 8.230 nan 0.000 0.419 83 R N 0.540 121.072 120.500 0.054 0.000 2.912 83 R HA 0.699 5.074 4.340 0.057 0.000 0.262 83 R C 0.697 177.035 176.300 0.063 0.000 1.057 83 R CA -0.332 55.797 56.100 0.048 0.000 0.981 83 R CB 1.559 31.886 30.300 0.046 0.000 1.201 83 R HN 0.707 nan 8.270 nan 0.000 0.484 84 A N 1.221 124.071 122.820 0.049 0.000 1.958 84 A HA -0.262 4.092 4.320 0.057 0.000 0.221 84 A C 1.720 179.347 177.584 0.072 0.000 1.178 84 A CA 2.187 54.258 52.037 0.055 0.000 0.642 84 A CB -0.793 18.226 19.000 0.032 0.000 0.816 84 A HN 0.892 nan 8.150 nan 0.000 0.453 85 E N -0.779 119.463 120.200 0.070 0.000 2.472 85 E HA -0.139 4.245 4.350 0.057 0.000 0.200 85 E C 0.212 176.884 176.600 0.121 0.000 1.046 85 E CA 0.991 57.439 56.400 0.080 0.000 0.871 85 E CB -0.217 29.521 29.700 0.063 0.000 0.806 85 E HN 0.471 nan 8.360 nan 0.000 0.533 86 D N 1.022 121.509 120.400 0.146 0.000 2.339 86 D HA 0.008 4.683 4.640 0.057 0.000 0.217 86 D C -0.148 176.290 176.300 0.230 0.000 1.050 86 D CA 0.369 54.500 54.000 0.218 0.000 0.856 86 D CB 0.291 41.215 40.800 0.207 0.000 0.922 86 D HN 0.020 nan 8.370 nan 0.000 0.518 87 T N 1.431 116.081 114.554 0.160 0.000 2.784 87 T HA 0.481 4.865 4.350 0.057 0.000 0.291 87 T C 0.111 174.881 174.700 0.116 0.000 0.942 87 T CA 0.055 62.249 62.100 0.156 0.000 1.161 87 T CB 0.635 69.583 68.868 0.134 0.000 0.885 87 T HN 0.132 nan 8.240 nan 0.000 0.534 88 A N 3.315 126.206 122.820 0.119 0.000 2.544 88 A HA 0.597 4.951 4.320 0.057 0.000 0.291 88 A C -1.149 176.398 177.584 -0.061 0.000 1.055 88 A CA -0.765 51.246 52.037 -0.044 0.000 0.651 88 A CB 0.819 19.661 19.000 -0.262 0.000 1.296 88 A HN 0.529 nan 8.150 nan 0.000 0.431 89 V N 1.300 121.121 119.914 -0.155 0.000 2.406 89 V HA 0.383 4.537 4.120 0.057 0.000 0.272 89 V C -1.059 174.807 176.094 -0.380 0.000 1.043 89 V CA 0.137 62.313 62.300 -0.207 0.000 0.915 89 V CB 0.328 31.994 31.823 -0.261 0.000 0.988 89 V HN 0.638 nan 8.190 nan 0.000 0.466 90 Y N 4.697 124.883 120.300 -0.189 0.000 2.328 90 Y HA 0.581 5.172 4.550 0.068 0.000 0.337 90 Y C -0.231 175.646 175.900 -0.037 0.000 1.008 90 Y CA -0.406 57.685 58.100 -0.016 0.000 1.129 90 Y CB 1.202 39.714 38.460 0.086 0.000 1.185 90 Y HN 0.528 nan 8.280 nan 0.000 0.476 91 Y N 1.364 121.898 120.300 0.390 0.000 2.487 91 Y HA 0.520 5.095 4.550 0.043 0.000 0.337 91 Y C -0.164 175.758 175.900 0.036 0.000 1.076 91 Y CA -1.254 57.009 58.100 0.272 0.000 1.115 91 Y CB 1.572 40.261 38.460 0.381 0.000 1.235 91 Y HN 0.595 nan 8.280 nan 0.000 0.468 92 c N 2.765 121.301 118.600 -0.106 0.000 2.351 92 c HA 0.957 5.561 4.570 0.057 0.000 0.326 92 c C -0.402 173.390 174.090 -0.497 0.000 1.272 92 c CA -0.269 55.608 56.329 -0.753 0.000 1.650 92 c CB -1.146 40.839 42.510 -0.876 0.000 2.257 92 c HN 0.885 nan 8.230 nan 0.000 0.505 93 A N 5.973 128.398 122.820 -0.658 0.000 2.475 93 A HA 0.822 5.176 4.320 0.057 0.000 0.301 93 A C -0.834 176.514 177.584 -0.393 0.000 1.059 93 A CA -0.659 50.915 52.037 -0.771 0.000 0.710 93 A CB 1.096 19.083 19.000 -1.688 0.000 1.288 93 A HN 0.957 nan 8.150 nan 0.000 0.408 94 R N 0.955 121.284 120.500 -0.286 0.000 2.368 94 R HA 0.404 4.778 4.340 0.057 0.000 0.302 94 R C -1.378 174.887 176.300 -0.058 0.000 1.002 94 R CA -0.403 55.611 56.100 -0.144 0.000 0.929 94 R CB 0.907 30.999 30.300 -0.347 0.000 1.073 94 R HN 0.810 nan 8.270 nan 0.000 0.464 95 D N 1.840 122.276 120.400 0.061 0.000 2.192 95 D HA 0.278 4.952 4.640 0.057 0.000 0.246 95 D C -1.439 174.854 176.300 -0.011 0.000 1.042 95 D CA -0.114 53.856 54.000 -0.049 0.000 0.847 95 D CB 1.965 42.796 40.800 0.051 0.000 1.186 95 D HN 0.376 nan 8.370 nan 0.000 0.461 96 T N 2.363 116.717 114.554 -0.333 0.000 2.937 96 T HA 0.581 4.966 4.350 0.057 0.000 0.297 96 T C 0.050 174.409 174.700 -0.568 0.000 0.991 96 T CA 0.077 61.983 62.100 -0.324 0.000 0.990 96 T CB 1.275 69.941 68.868 -0.337 0.000 0.991 96 T HN 0.676 nan 8.240 nan 0.000 0.440 97 A N 2.727 125.387 122.820 -0.267 0.000 2.799 97 A HA 0.038 4.393 4.320 0.057 0.000 0.287 97 A C 1.476 178.948 177.584 -0.186 0.000 1.484 97 A CA 1.354 53.288 52.037 -0.171 0.000 0.813 97 A CB -2.248 16.741 19.000 -0.020 0.000 1.009 97 A HN 2.602 nan 8.150 nan 0.000 0.545 98 A N -4.071 118.573 122.820 -0.294 0.000 3.021 98 A HA -0.046 4.309 4.320 0.057 0.000 0.257 98 A C 0.328 177.659 177.584 -0.421 0.000 1.277 98 A CA 2.122 53.965 52.037 -0.324 0.000 1.012 98 A CB -2.630 16.232 19.000 -0.230 0.000 1.147 98 A HN 2.547 nan 8.150 nan 0.000 0.861 99 Y N -2.901 117.142 120.300 -0.430 0.000 2.509 99 Y HA 0.800 5.384 4.550 0.056 0.000 0.341 99 Y C -0.452 175.134 175.900 -0.523 0.000 1.038 99 Y CA -2.733 55.063 58.100 -0.507 0.000 1.089 99 Y CB 0.612 38.925 38.460 -0.244 0.000 1.241 99 Y HN 0.161 nan 8.280 nan 0.000 0.468 100 F N 3.127 123.092 119.950 0.026 0.000 2.413 100 F HA 0.214 4.777 4.527 0.059 0.000 0.359 100 F C 0.708 176.513 175.800 0.008 0.000 1.122 100 F CA -1.072 56.804 58.000 -0.208 0.000 1.160 100 F CB 0.582 39.277 39.000 -0.508 0.000 1.146 100 F HN 0.691 nan 8.300 nan 0.000 0.514 101 D N 1.013 121.420 120.400 0.013 0.000 2.305 101 D HA -0.044 4.631 4.640 0.057 0.000 0.206 101 D C -0.297 175.788 176.300 -0.358 0.000 0.974 101 D CA 0.762 54.743 54.000 -0.030 0.000 0.871 101 D CB -0.200 40.586 40.800 -0.023 0.000 0.947 101 D HN 0.363 nan 8.370 nan 0.000 0.516 102 Y N -1.658 118.603 120.300 -0.065 0.000 2.524 102 Y HA 0.477 5.062 4.550 0.058 0.000 0.347 102 Y C -1.112 174.729 175.900 -0.098 0.000 1.005 102 Y CA -1.232 56.859 58.100 -0.015 0.000 1.025 102 Y CB 1.651 40.014 38.460 -0.162 0.000 1.275 102 Y HN -0.236 nan 8.280 nan 0.000 0.460 103 W N 0.429 121.756 121.300 0.045 0.000 2.962 103 W HA 0.712 5.412 4.660 0.067 0.000 0.341 103 W C 0.227 176.772 176.519 0.042 0.000 1.155 103 W CA -1.196 56.138 57.345 -0.020 0.000 1.165 103 W CB 1.391 30.777 29.460 -0.124 0.000 1.435 103 W HN 0.691 nan 8.180 nan 0.000 0.546 104 G N 0.745 109.726 108.800 0.303 0.000 2.588 104 G HA2 0.265 4.260 3.960 0.057 0.000 0.281 104 G HA3 0.265 4.260 3.960 0.057 0.000 0.281 104 G C 0.661 175.753 174.900 0.319 0.000 1.236 104 G CA -0.313 44.930 45.100 0.239 0.000 0.969 104 G HN 0.506 nan 8.290 nan 0.000 0.504 105 Q N -0.535 119.405 119.800 0.234 0.000 2.230 105 Q HA 0.213 4.588 4.340 0.057 0.000 0.202 105 Q C 0.837 177.007 176.000 0.284 0.000 0.963 105 Q CA 1.241 57.180 55.803 0.226 0.000 0.866 105 Q CB -0.234 28.586 28.738 0.136 0.000 0.931 105 Q HN 1.850 nan 8.270 nan 0.000 0.452 106 G N 0.326 109.250 108.800 0.207 0.000 3.069 106 G HA2 -0.110 3.885 3.960 0.057 0.000 0.686 106 G HA3 -0.110 3.885 3.960 0.057 0.000 0.686 106 G C -1.178 173.701 174.900 -0.035 0.000 1.161 106 G CA -0.157 44.893 45.100 -0.082 0.000 0.804 106 G HN 0.247 nan 8.290 nan 0.000 0.608 107 T N 1.605 116.152 114.554 -0.011 0.000 2.792 107 T HA 0.583 4.967 4.350 0.057 0.000 0.280 107 T C -0.001 174.736 174.700 0.061 0.000 0.990 107 T CA -0.502 61.629 62.100 0.051 0.000 0.960 107 T CB 1.034 69.963 68.868 0.102 0.000 0.939 107 T HN 1.416 nan 8.240 nan 0.000 0.439 108 L N 6.951 128.199 121.223 0.043 0.000 2.290 108 L HA 0.658 5.033 4.340 0.057 0.000 0.284 108 L C -0.951 175.975 176.870 0.093 0.000 1.078 108 L CA -0.021 54.856 54.840 0.062 0.000 0.815 108 L CB 0.813 42.888 42.059 0.026 0.000 1.162 108 L HN 0.404 nan 8.230 nan 0.000 0.435 109 V N 4.790 124.803 119.914 0.165 0.000 2.357 109 V HA 0.440 4.595 4.120 0.057 0.000 0.284 109 V C 0.033 176.212 176.094 0.142 0.000 1.018 109 V CA -0.414 61.965 62.300 0.132 0.000 0.841 109 V CB 1.596 33.487 31.823 0.115 0.000 0.991 109 V HN 0.876 nan 8.190 nan 0.000 0.437 110 T N 4.882 119.502 114.554 0.110 0.000 2.758 110 T HA 0.474 4.859 4.350 0.057 0.000 0.285 110 T C -0.239 174.548 174.700 0.145 0.000 0.981 110 T CA -0.311 61.873 62.100 0.139 0.000 0.965 110 T CB 1.422 70.371 68.868 0.136 0.000 0.927 110 T HN 0.305 nan 8.240 nan 0.000 0.448 111 V N 3.668 123.668 119.914 0.144 0.000 2.328 111 V HA 0.726 4.881 4.120 0.057 0.000 0.278 111 V C 0.087 176.251 176.094 0.116 0.000 1.021 111 V CA -0.280 62.087 62.300 0.112 0.000 0.838 111 V CB 0.966 32.843 31.823 0.089 0.000 0.999 111 V HN 0.942 nan 8.190 nan 0.000 0.447 112 S N 2.941 118.707 115.700 0.109 0.000 2.565 112 S HA 0.359 4.863 4.470 0.057 0.000 0.274 112 S C 0.467 175.053 174.600 -0.022 0.000 1.144 112 S CA 0.128 58.357 58.200 0.049 0.000 0.849 112 S CB 2.089 65.364 63.200 0.125 0.000 1.103 112 S HN 0.873 nan 8.310 nan 0.000 0.455 113 S N 1.938 117.576 115.700 -0.103 0.000 2.557 113 S HA 0.538 5.043 4.470 0.057 0.000 0.223 113 S C 0.787 175.262 174.600 -0.209 0.000 0.969 113 S CA 0.183 58.317 58.200 -0.110 0.000 0.927 113 S CB -0.036 63.117 63.200 -0.079 0.000 0.806 113 S HN 1.173 nan 8.310 nan 0.000 0.489 114 A N 1.614 124.173 122.820 -0.435 0.000 2.425 114 A HA 0.620 4.975 4.320 0.057 0.000 0.242 114 A C 0.403 177.675 177.584 -0.520 0.000 1.077 114 A CA -0.286 51.333 52.037 -0.696 0.000 0.781 114 A CB 0.219 18.339 19.000 -1.468 0.000 1.020 114 A HN 0.411 nan 8.150 nan 0.000 0.494 115 S N 0.035 115.569 115.700 -0.276 0.000 2.593 115 S HA 0.481 4.985 4.470 0.057 0.000 0.297 115 S C 0.152 174.867 174.600 0.192 0.000 1.112 115 S CA -0.521 57.676 58.200 -0.005 0.000 1.043 115 S CB 1.336 64.537 63.200 0.002 0.000 1.054 115 S HN 0.762 nan 8.310 nan 0.000 0.516 116 T N 3.251 117.987 114.554 0.303 0.000 2.908 116 T HA 0.168 4.553 4.350 0.057 0.000 0.301 116 T C 0.013 174.877 174.700 0.273 0.000 1.019 116 T CA 0.437 62.756 62.100 0.365 0.000 1.152 116 T CB -0.158 68.852 68.868 0.237 0.000 0.966 116 T HN 0.490 nan 8.240 nan 0.000 0.540 117 K N 1.776 122.371 120.400 0.325 0.000 2.550 117 K HA 0.500 4.854 4.320 0.057 0.000 0.252 117 K C 0.001 176.698 176.600 0.163 0.000 0.943 117 K CA -0.705 55.707 56.287 0.208 0.000 0.806 117 K CB 1.552 34.142 32.500 0.150 0.000 1.289 117 K HN 0.737 nan 8.250 nan 0.000 0.435 118 G N 3.693 112.565 108.800 0.120 0.000 2.539 118 G HA2 0.352 4.346 3.960 0.057 0.000 0.258 118 G HA3 0.352 4.346 3.960 0.057 0.000 0.258 118 G C -2.392 172.473 174.900 -0.057 0.000 1.202 118 G CA -0.928 44.188 45.100 0.026 0.000 0.851 118 G HN 0.442 nan 8.290 nan 0.000 0.556 119 P HA 0.279 nan 4.420 nan 0.000 0.278 119 P C -0.535 176.681 177.300 -0.140 0.000 1.258 119 P CA -0.447 62.602 63.100 -0.085 0.000 0.811 119 P CB 1.536 33.145 31.700 -0.151 0.000 1.063 120 S N -0.098 115.481 115.700 -0.201 0.000 2.462 120 S HA 0.383 4.888 4.470 0.057 0.000 0.294 120 S C -0.142 174.097 174.600 -0.602 0.000 1.144 120 S CA -0.600 57.337 58.200 -0.438 0.000 1.088 120 S CB 0.790 63.662 63.200 -0.547 0.000 1.009 120 S HN 0.196 nan 8.310 nan 0.000 0.484 121 V N 4.620 124.181 119.914 -0.588 0.000 2.334 121 V HA 0.482 4.636 4.120 0.057 0.000 0.281 121 V C -1.076 174.772 176.094 -0.410 0.000 1.016 121 V CA -0.544 61.510 62.300 -0.410 0.000 0.832 121 V CB 0.069 31.755 31.823 -0.229 0.000 0.999 121 V HN 0.705 nan 8.190 nan 0.000 0.439 122 F N 6.415 126.380 119.950 0.026 0.000 2.458 122 F HA 0.651 5.212 4.527 0.056 0.000 0.330 122 F C -1.972 173.860 175.800 0.054 0.000 1.082 122 F CA -2.956 55.066 58.000 0.037 0.000 0.995 122 F CB 1.704 40.728 39.000 0.041 0.000 1.170 122 F HN 0.274 nan 8.300 nan 0.000 0.478 123 P HA 0.279 nan 4.420 nan 0.000 0.278 123 P C -0.941 176.468 177.300 0.183 0.000 1.238 123 P CA -0.237 62.982 63.100 0.198 0.000 0.794 123 P CB 1.604 33.404 31.700 0.166 0.000 0.955 124 L N 1.876 123.208 121.223 0.182 0.000 2.435 124 L HA 0.426 4.800 4.340 0.057 0.000 0.253 124 L C 0.744 177.687 176.870 0.122 0.000 1.087 124 L CA -0.801 54.125 54.840 0.143 0.000 0.950 124 L CB 0.755 42.909 42.059 0.158 0.000 1.304 124 L HN 0.376 nan 8.230 nan 0.000 0.453 125 A N 3.232 126.113 122.820 0.101 0.000 2.462 125 A HA 0.549 4.904 4.320 0.057 0.000 0.243 125 A C -2.152 175.467 177.584 0.057 0.000 1.076 125 A CA -0.879 51.210 52.037 0.085 0.000 0.773 125 A CB -0.299 18.748 19.000 0.078 0.000 1.010 125 A HN 0.359 nan 8.150 nan 0.000 0.493 126 P HA 0.114 nan 4.420 nan 0.000 0.267 126 P C 0.764 178.080 177.300 0.027 0.000 1.200 126 P CA 0.030 63.145 63.100 0.025 0.000 0.772 126 P CB 0.649 32.364 31.700 0.026 0.000 0.855 127 S N 0.513 116.223 115.700 0.017 0.000 2.399 127 S HA -0.085 4.419 4.470 0.057 0.000 0.231 127 S C 0.900 175.510 174.600 0.017 0.000 1.022 127 S CA 1.176 59.386 58.200 0.016 0.000 0.983 127 S CB -0.477 62.729 63.200 0.011 0.000 0.803 127 S HN 0.811 nan 8.310 nan 0.000 0.480 134 G N -0.737 108.062 108.800 -0.003 0.000 3.233 134 G HA2 0.429 4.424 3.960 0.057 0.000 0.227 134 G HA3 0.429 4.424 3.960 0.057 0.000 0.227 134 G C 0.238 175.132 174.900 -0.009 0.000 1.175 134 G CA 0.643 45.741 45.100 -0.003 0.000 0.781 134 G HN 0.701 nan 8.290 nan 0.000 0.542 135 T N 0.406 114.952 114.554 -0.014 0.000 2.848 135 T HA 0.676 5.060 4.350 0.057 0.000 0.285 135 T C -0.414 174.268 174.700 -0.031 0.000 0.995 135 T CA -0.186 61.898 62.100 -0.027 0.000 0.970 135 T CB 1.962 70.812 68.868 -0.030 0.000 0.976 135 T HN 0.287 nan 8.240 nan 0.000 0.441 136 A N 2.066 124.856 122.820 -0.049 0.000 2.384 136 A HA 0.980 5.334 4.320 0.057 0.000 0.312 136 A C -0.649 176.877 177.584 -0.096 0.000 1.113 136 A CA -0.876 51.129 52.037 -0.053 0.000 0.779 136 A CB 1.356 20.334 19.000 -0.038 0.000 1.307 136 A HN 1.039 nan 8.150 nan 0.000 0.436 137 A N 0.533 123.306 122.820 -0.079 0.000 2.355 137 A HA 0.837 5.191 4.320 0.057 0.000 0.324 137 A C -0.717 176.808 177.584 -0.098 0.000 1.117 137 A CA -0.419 51.555 52.037 -0.105 0.000 0.785 137 A CB 0.716 19.692 19.000 -0.041 0.000 1.254 137 A HN 2.030 nan 8.150 nan 0.000 0.453 138 L N -0.892 120.235 121.223 -0.160 0.000 2.491 138 L HA 1.093 5.467 4.340 0.057 0.000 0.254 138 L C 0.013 176.850 176.870 -0.055 0.000 1.048 138 L CA 0.033 54.820 54.840 -0.089 0.000 0.855 138 L CB 1.337 43.319 42.059 -0.128 0.000 1.466 138 L HN 1.525 nan 8.230 nan 0.000 0.409 139 G N -1.464 107.441 108.800 0.175 0.000 2.341 139 G HA2 0.531 4.525 3.960 0.057 0.000 0.299 139 G HA3 0.531 4.525 3.960 0.057 0.000 0.299 139 G C -2.020 173.168 174.900 0.480 0.000 1.274 139 G CA -0.186 45.185 45.100 0.453 0.000 0.853 139 G HN 0.843 nan 8.290 nan 0.000 0.493 140 c N -0.590 118.260 118.600 0.417 0.000 2.626 140 c HA 0.731 5.336 4.570 0.057 0.000 0.310 140 c C -0.510 173.693 174.090 0.188 0.000 1.191 140 c CA -0.543 55.910 56.329 0.206 0.000 1.517 140 c CB 0.919 43.428 42.510 -0.001 0.000 2.102 140 c HN 0.808 nan 8.230 nan 0.000 0.479 141 L N 4.075 125.403 121.223 0.176 0.000 2.277 141 L HA 0.609 4.983 4.340 0.057 0.000 0.284 141 L C -0.542 176.397 176.870 0.115 0.000 1.028 141 L CA 0.203 55.156 54.840 0.189 0.000 0.835 141 L CB 0.919 43.137 42.059 0.264 0.000 1.215 141 L HN 0.527 nan 8.230 nan 0.000 0.425 142 V N 5.883 125.855 119.914 0.096 0.000 2.284 142 V HA 0.346 4.500 4.120 0.057 0.000 0.260 142 V C 0.299 176.493 176.094 0.167 0.000 1.084 142 V CA -0.495 61.825 62.300 0.032 0.000 0.894 142 V CB 0.269 32.072 31.823 -0.034 0.000 1.119 142 V HN 0.726 nan 8.190 nan 0.000 0.484 143 K N 3.028 123.500 120.400 0.120 0.000 2.156 143 K HA 0.382 4.736 4.320 0.057 0.000 0.254 143 K C -0.543 176.157 176.600 0.168 0.000 0.950 143 K CA -0.558 55.840 56.287 0.184 0.000 0.849 143 K CB 0.988 33.623 32.500 0.225 0.000 1.100 143 K HN 0.610 nan 8.250 nan 0.000 0.434 144 D N 2.264 122.754 120.400 0.150 0.000 2.828 144 D HA -0.221 4.454 4.640 0.057 0.000 0.241 144 D C -1.204 175.171 176.300 0.125 0.000 1.142 144 D CA 1.200 55.255 54.000 0.091 0.000 0.755 144 D CB -1.410 39.438 40.800 0.080 0.000 1.014 144 D HN 0.498 nan 8.370 nan 0.000 0.420 145 Y N -1.296 119.033 120.300 0.048 0.000 2.570 145 Y HA 0.813 5.394 4.550 0.052 0.000 0.345 145 Y C -1.047 174.990 175.900 0.230 0.000 1.014 145 Y CA -1.849 56.229 58.100 -0.037 0.000 1.063 145 Y CB 1.657 39.895 38.460 -0.370 0.000 1.272 145 Y HN -0.015 nan 8.280 nan 0.000 0.477 146 F N 3.865 123.911 119.950 0.159 0.000 2.654 146 F HA 0.663 5.223 4.527 0.057 0.000 0.314 146 F C -3.132 172.893 175.800 0.375 0.000 1.116 146 F CA -1.925 56.226 58.000 0.253 0.000 1.017 146 F CB 2.351 41.446 39.000 0.159 0.000 1.285 146 F HN 0.473 nan 8.300 nan 0.000 0.448 147 P HA 0.303 nan 4.420 nan 0.000 0.314 147 P C -1.128 176.106 177.300 -0.109 0.000 1.306 147 P CA -0.314 62.321 63.100 -0.775 0.000 0.782 147 P CB 1.417 32.537 31.700 -0.967 0.000 1.337 148 E N 0.126 120.125 120.200 -0.334 0.000 2.374 148 E HA 0.253 4.637 4.350 0.057 0.000 0.260 148 E C -1.667 174.879 176.600 -0.091 0.000 1.101 148 E CA -1.135 55.162 56.400 -0.173 0.000 0.907 148 E CB -0.098 29.362 29.700 -0.401 0.000 1.014 148 E HN 0.458 nan 8.360 nan 0.000 0.427 149 P HA 0.392 nan 4.420 nan 0.000 0.319 149 P C -1.366 175.947 177.300 0.022 0.000 1.291 149 P CA -0.583 62.524 63.100 0.011 0.000 0.817 149 P CB 1.361 33.039 31.700 -0.037 0.000 1.349 150 V N -0.241 119.617 119.914 -0.093 0.000 2.686 150 V HA 0.512 4.666 4.120 0.057 0.000 0.306 150 V C -0.623 175.384 176.094 -0.145 0.000 1.065 150 V CA -0.344 61.823 62.300 -0.222 0.000 0.894 150 V CB 1.894 33.293 31.823 -0.707 0.000 1.004 150 V HN 0.906 nan 8.190 nan 0.000 0.424 151 T N 3.541 118.022 114.554 -0.122 0.000 2.902 151 T HA 0.832 5.216 4.350 0.057 0.000 0.283 151 T C -0.745 173.885 174.700 -0.116 0.000 1.009 151 T CA -0.700 61.344 62.100 -0.092 0.000 1.051 151 T CB 1.676 70.501 68.868 -0.072 0.000 0.999 151 T HN 0.625 nan 8.240 nan 0.000 0.474 152 V N 2.054 121.911 119.914 -0.096 0.000 2.638 152 V HA 0.680 4.835 4.120 0.057 0.000 0.306 152 V C -0.345 175.679 176.094 -0.116 0.000 1.052 152 V CA -0.684 61.529 62.300 -0.146 0.000 0.885 152 V CB 2.020 33.769 31.823 -0.123 0.000 0.999 152 V HN 1.159 nan 8.190 nan 0.000 0.424 153 S N 2.371 117.953 115.700 -0.196 0.000 2.632 153 S HA 0.747 5.251 4.470 0.057 0.000 0.289 153 S C -1.764 172.713 174.600 -0.204 0.000 1.115 153 S CA -0.683 57.466 58.200 -0.085 0.000 0.889 153 S CB 1.946 65.120 63.200 -0.044 0.000 1.116 153 S HN 0.622 nan 8.310 nan 0.000 0.486 154 W N 1.248 122.552 121.300 0.007 0.000 2.702 154 W HA 0.490 5.181 4.660 0.053 0.000 0.331 154 W C 0.090 176.634 176.519 0.042 0.000 1.049 154 W CA -0.426 56.938 57.345 0.032 0.000 1.230 154 W CB 0.406 29.886 29.460 0.034 0.000 1.408 154 W HN 0.852 nan 8.180 nan 0.000 0.492 155 N N 2.623 121.483 118.700 0.268 0.000 2.714 155 N HA -0.302 4.473 4.740 0.057 0.000 0.253 155 N C 0.674 176.238 175.510 0.091 0.000 1.024 155 N CA 0.782 53.929 53.050 0.163 0.000 0.726 155 N CB -0.857 37.736 38.487 0.178 0.000 0.908 155 N HN 0.578 nan 8.380 nan 0.000 0.542 156 S N -2.232 113.498 115.700 0.050 0.000 3.017 156 S HA -0.296 4.209 4.470 0.057 0.000 0.283 156 S C 1.298 175.916 174.600 0.029 0.000 1.304 156 S CA 2.438 60.650 58.200 0.020 0.000 1.224 156 S CB -1.115 62.093 63.200 0.014 0.000 1.480 156 S HN 1.480 nan 8.310 nan 0.000 0.698 157 G N -1.068 107.769 108.800 0.061 0.000 2.367 157 G HA2 0.136 4.131 3.960 0.057 0.000 0.181 157 G HA3 0.136 4.131 3.960 0.057 0.000 0.181 157 G C 0.568 175.508 174.900 0.067 0.000 1.000 157 G CA 0.754 45.890 45.100 0.060 0.000 0.693 157 G HN 1.611 nan 8.290 nan 0.000 0.480 158 A N -0.262 122.601 122.820 0.072 0.000 2.265 158 A HA 0.667 5.021 4.320 0.057 0.000 0.213 158 A C 0.503 178.134 177.584 0.079 0.000 1.255 158 A CA 1.079 53.153 52.037 0.062 0.000 0.862 158 A CB -0.075 18.954 19.000 0.049 0.000 0.852 158 A HN 1.253 nan 8.150 nan 0.000 0.484 159 L N -0.392 120.896 121.223 0.108 0.000 2.555 159 L HA 0.439 4.813 4.340 0.057 0.000 0.264 159 L C 0.617 177.532 176.870 0.075 0.000 0.972 159 L CA 0.613 55.513 54.840 0.100 0.000 0.876 159 L CB 1.461 43.621 42.059 0.168 0.000 1.216 159 L HN 0.230 nan 8.230 nan 0.000 0.415 160 T N -1.635 112.928 114.554 0.016 0.000 3.028 160 T HA 0.223 4.607 4.350 0.057 0.000 0.250 160 T C 0.671 175.328 174.700 -0.071 0.000 0.979 160 T CA 0.264 62.360 62.100 -0.007 0.000 1.004 160 T CB -0.038 68.832 68.868 0.003 0.000 1.120 160 T HN 0.425 nan 8.240 nan 0.000 0.482 161 S N 1.446 117.101 115.700 -0.075 0.000 2.537 161 S HA 0.462 4.966 4.470 0.057 0.000 0.286 161 S C 1.555 176.044 174.600 -0.184 0.000 1.299 161 S CA 0.375 58.511 58.200 -0.106 0.000 1.067 161 S CB 0.227 63.383 63.200 -0.072 0.000 0.864 161 S HN 1.103 nan 8.310 nan 0.000 0.494 162 G N 1.764 110.425 108.800 -0.233 0.000 2.162 162 G HA2 -0.248 3.746 3.960 0.057 0.000 0.260 162 G HA3 -0.248 3.746 3.960 0.057 0.000 0.260 162 G C 0.102 174.685 174.900 -0.528 0.000 0.976 162 G CA 0.092 44.986 45.100 -0.342 0.000 0.655 162 G HN 0.716 nan 8.290 nan 0.000 0.533 163 V N 0.664 120.303 119.914 -0.458 0.000 2.498 163 V HA 0.536 4.691 4.120 0.057 0.000 0.279 163 V C 0.268 176.072 176.094 -0.484 0.000 1.048 163 V CA -0.305 61.740 62.300 -0.424 0.000 0.967 163 V CB 1.201 32.907 31.823 -0.195 0.000 0.988 163 V HN 0.414 nan 8.190 nan 0.000 0.473 164 H N 1.577 120.540 119.070 -0.180 0.000 2.800 164 H HA 0.418 5.010 4.556 0.059 0.000 0.322 164 H C -0.403 174.708 175.328 -0.361 0.000 0.979 164 H CA -0.458 55.384 56.048 -0.343 0.000 1.277 164 H CB 1.461 30.888 29.762 -0.558 0.000 1.484 164 H HN 0.595 nan 8.280 nan 0.000 0.512 165 T N 4.856 119.329 114.554 -0.134 0.000 2.853 165 T HA 0.194 4.578 4.350 0.057 0.000 0.317 165 T C -0.087 174.558 174.700 -0.090 0.000 1.059 165 T CA -0.606 61.478 62.100 -0.028 0.000 0.954 165 T CB -0.288 68.614 68.868 0.056 0.000 0.994 165 T HN 0.236 nan 8.240 nan 0.000 0.479 166 F N 3.785 123.813 119.950 0.130 0.000 2.496 166 F HA 0.304 4.856 4.527 0.043 0.000 0.344 166 F C -1.528 174.329 175.800 0.095 0.000 1.155 166 F CA -2.046 56.014 58.000 0.098 0.000 1.302 166 F CB -0.228 38.828 39.000 0.093 0.000 1.159 166 F HN 0.329 nan 8.300 nan 0.000 0.595 167 P HA 0.177 nan 4.420 nan 0.000 0.268 167 P C -0.885 176.544 177.300 0.215 0.000 1.205 167 P CA -0.233 62.983 63.100 0.193 0.000 0.771 167 P CB 0.534 32.330 31.700 0.160 0.000 0.858 168 A N 2.572 125.512 122.820 0.200 0.000 2.366 168 A HA 0.481 4.836 4.320 0.057 0.000 0.249 168 A C 0.075 177.807 177.584 0.247 0.000 1.084 168 A CA -0.160 52.025 52.037 0.247 0.000 0.794 168 A CB -0.010 19.140 19.000 0.250 0.000 1.034 168 A HN 0.471 nan 8.150 nan 0.000 0.491 169 V N -0.053 120.005 119.914 0.240 0.000 2.735 169 V HA 0.701 4.855 4.120 0.057 0.000 0.310 169 V C -0.556 175.577 176.094 0.066 0.000 1.061 169 V CA -1.030 61.362 62.300 0.154 0.000 0.913 169 V CB 1.449 33.318 31.823 0.076 0.000 1.005 169 V HN 0.913 nan 8.190 nan 0.000 0.428 170 L N 3.726 124.907 121.223 -0.071 0.000 2.283 170 L HA 0.514 4.888 4.340 0.057 0.000 0.287 170 L C 0.332 177.076 176.870 -0.209 0.000 1.073 170 L CA 0.494 55.114 54.840 -0.367 0.000 0.822 170 L CB 0.561 42.415 42.059 -0.342 0.000 1.186 170 L HN 0.916 nan 8.230 nan 0.000 0.436 171 Q N 1.604 121.277 119.800 -0.211 0.000 2.382 171 Q HA 0.179 4.554 4.340 0.057 0.000 0.229 171 Q C 1.311 177.237 176.000 -0.124 0.000 1.006 171 Q CA 0.485 56.215 55.803 -0.123 0.000 0.916 171 Q CB 1.028 29.711 28.738 -0.091 0.000 1.235 171 Q HN 0.821 nan 8.270 nan 0.000 0.512 172 S N -0.836 114.815 115.700 -0.082 0.000 2.537 172 S HA -0.156 4.349 4.470 0.057 0.000 0.240 172 S C 1.499 176.049 174.600 -0.083 0.000 0.981 172 S CA 1.057 59.213 58.200 -0.074 0.000 0.948 172 S CB -0.282 62.888 63.200 -0.051 0.000 0.759 172 S HN 0.631 nan 8.310 nan 0.000 0.531 173 S N 0.215 115.859 115.700 -0.093 0.000 2.558 173 S HA 0.431 4.935 4.470 0.057 0.000 0.217 173 S C 1.647 176.165 174.600 -0.137 0.000 0.975 173 S CA 0.412 58.555 58.200 -0.095 0.000 0.912 173 S CB -0.593 62.563 63.200 -0.074 0.000 0.776 173 S HN 1.404 nan 8.310 nan 0.000 0.526 174 G N 0.622 109.318 108.800 -0.173 0.000 2.176 174 G HA2 -0.207 3.787 3.960 0.057 0.000 0.253 174 G HA3 -0.207 3.787 3.960 0.057 0.000 0.253 174 G C -0.120 174.630 174.900 -0.249 0.000 0.979 174 G CA 0.376 45.340 45.100 -0.227 0.000 0.641 174 G HN 0.546 nan 8.290 nan 0.000 0.530 175 L N -0.693 120.403 121.223 -0.211 0.000 2.334 175 L HA 0.747 5.121 4.340 0.057 0.000 0.270 175 L C 0.327 177.025 176.870 -0.288 0.000 1.018 175 L CA -1.594 53.168 54.840 -0.130 0.000 0.811 175 L CB 1.070 43.097 42.059 -0.054 0.000 1.271 175 L HN 0.047 nan 8.230 nan 0.000 0.443 176 Y N -0.164 119.931 120.300 -0.342 0.000 2.403 176 Y HA 0.514 5.089 4.550 0.042 0.000 0.323 176 Y C 0.428 176.062 175.900 -0.443 0.000 1.226 176 Y CA -0.147 57.635 58.100 -0.531 0.000 1.235 176 Y CB 1.983 39.881 38.460 -0.937 0.000 1.248 176 Y HN 0.440 nan 8.280 nan 0.000 0.489 177 S N 2.449 118.177 115.700 0.045 0.000 2.546 177 S HA 0.809 5.314 4.470 0.057 0.000 0.274 177 S C -1.760 173.004 174.600 0.272 0.000 1.121 177 S CA -0.678 57.636 58.200 0.189 0.000 0.887 177 S CB 1.008 64.277 63.200 0.115 0.000 1.094 177 S HN 0.664 nan 8.310 nan 0.000 0.474 178 L N 1.824 123.230 121.223 0.305 0.000 2.622 178 L HA 0.795 5.170 4.340 0.057 0.000 0.258 178 L C -1.598 175.417 176.870 0.241 0.000 0.996 178 L CA -0.259 54.748 54.840 0.279 0.000 0.858 178 L CB 1.915 44.169 42.059 0.325 0.000 1.449 178 L HN 0.641 nan 8.230 nan 0.000 0.411 179 S N 1.295 117.169 115.700 0.289 0.000 2.536 179 S HA 0.655 5.159 4.470 0.057 0.000 0.287 179 S C -1.255 173.609 174.600 0.440 0.000 1.101 179 S CA -0.509 57.884 58.200 0.321 0.000 0.950 179 S CB 1.888 65.252 63.200 0.272 0.000 1.056 179 S HN 0.618 nan 8.310 nan 0.000 0.481 180 S N 2.172 118.097 115.700 0.375 0.000 2.552 180 S HA 0.743 5.248 4.470 0.057 0.000 0.314 180 S C -0.533 174.363 174.600 0.493 0.000 1.099 180 S CA -0.580 57.863 58.200 0.406 0.000 1.070 180 S CB 0.370 63.803 63.200 0.388 0.000 0.998 180 S HN 0.750 nan 8.310 nan 0.000 0.474 181 V N 2.622 122.727 119.914 0.318 0.000 3.113 181 V HA 1.014 5.168 4.120 0.057 0.000 0.316 181 V C -0.709 175.261 176.094 -0.207 0.000 1.125 181 V CA -0.678 61.701 62.300 0.133 0.000 1.026 181 V CB 1.613 33.563 31.823 0.212 0.000 1.080 181 V HN 0.721 nan 8.190 nan 0.000 0.444 182 V N 1.647 121.302 119.914 -0.432 0.000 2.969 182 V HA 0.741 4.895 4.120 0.057 0.000 0.304 182 V C -0.249 175.578 176.094 -0.444 0.000 1.192 182 V CA 0.475 62.422 62.300 -0.588 0.000 0.962 182 V CB 2.675 33.885 31.823 -1.022 0.000 1.045 182 V HN 1.455 nan 8.190 nan 0.000 0.428 183 T N 3.727 118.074 114.554 -0.344 0.000 2.795 183 T HA 0.819 5.203 4.350 0.057 0.000 0.282 183 T C -0.407 174.134 174.700 -0.264 0.000 0.980 183 T CA -0.346 61.608 62.100 -0.244 0.000 1.012 183 T CB 1.281 70.065 68.868 -0.139 0.000 0.936 183 T HN 1.389 nan 8.240 nan 0.000 0.457 184 V N -0.653 119.113 119.914 -0.247 0.000 3.141 184 V HA 0.836 4.990 4.120 0.057 0.000 0.312 184 V C -2.945 173.097 176.094 -0.086 0.000 1.157 184 V CA -3.215 58.970 62.300 -0.191 0.000 1.041 184 V CB 1.795 33.425 31.823 -0.323 0.000 1.071 184 V HN 0.721 nan 8.190 nan 0.000 0.441 185 P HA 0.233 nan 4.420 nan 0.000 0.271 185 P C 0.595 177.904 177.300 0.015 0.000 1.216 185 P CA 0.127 63.226 63.100 -0.002 0.000 0.776 185 P CB 1.337 33.046 31.700 0.014 0.000 0.881 186 S N 1.783 117.487 115.700 0.008 0.000 2.400 186 S HA -0.152 4.352 4.470 0.057 0.000 0.232 186 S C 1.965 176.584 174.600 0.031 0.000 1.025 186 S CA 1.859 60.069 58.200 0.017 0.000 0.993 186 S CB -0.781 62.424 63.200 0.009 0.000 0.808 186 S HN 0.724 nan 8.310 nan 0.000 0.478 187 S N 2.375 118.092 115.700 0.028 0.000 2.402 187 S HA -0.108 4.396 4.470 0.057 0.000 0.229 187 S C 1.894 176.517 174.600 0.039 0.000 1.021 187 S CA 1.180 59.396 58.200 0.028 0.000 0.974 187 S CB -0.741 62.471 63.200 0.020 0.000 0.800 187 S HN 0.624 nan 8.310 nan 0.000 0.484 188 S N 1.644 117.379 115.700 0.060 0.000 2.555 188 S HA 0.182 4.687 4.470 0.057 0.000 0.230 188 S C 0.715 175.370 174.600 0.091 0.000 0.978 188 S CA -0.140 58.103 58.200 0.073 0.000 0.934 188 S CB -0.964 62.308 63.200 0.120 0.000 0.766 188 S HN 0.539 nan 8.310 nan 0.000 0.533 189 L N 2.497 123.783 121.223 0.104 0.000 2.623 189 L HA 0.390 4.764 4.340 0.057 0.000 0.281 189 L C 1.511 178.417 176.870 0.061 0.000 1.150 189 L CA 0.367 55.273 54.840 0.111 0.000 0.965 189 L CB -0.665 41.447 42.059 0.089 0.000 1.303 189 L HN 0.596 nan 8.230 nan 0.000 0.467 190 G N 1.436 110.260 108.800 0.040 0.000 3.435 190 G HA2 -0.271 3.723 3.960 0.057 0.000 0.197 190 G HA3 -0.271 3.723 3.960 0.057 0.000 0.197 190 G C 0.868 175.759 174.900 -0.016 0.000 1.497 190 G CA 0.124 45.233 45.100 0.015 0.000 1.043 190 G HN 0.385 nan 8.290 nan 0.000 0.466 191 T N 0.940 115.483 114.554 -0.018 0.000 2.652 191 T HA 0.037 4.421 4.350 0.057 0.000 0.267 191 T C 1.178 175.827 174.700 -0.086 0.000 1.039 191 T CA 2.114 64.192 62.100 -0.037 0.000 1.153 191 T CB -0.129 68.725 68.868 -0.023 0.000 0.863 191 T HN 0.612 nan 8.240 nan 0.000 0.428 192 Q N 1.237 120.950 119.800 -0.145 0.000 2.241 192 Q HA 0.331 4.706 4.340 0.057 0.000 0.254 192 Q C -1.067 174.634 176.000 -0.497 0.000 0.917 192 Q CA -0.047 55.564 55.803 -0.320 0.000 0.919 192 Q CB 1.304 29.804 28.738 -0.397 0.000 1.237 192 Q HN 0.022 nan 8.270 nan 0.000 0.434 193 T N 4.882 119.184 114.554 -0.419 0.000 2.743 193 T HA 0.363 4.747 4.350 0.057 0.000 0.293 193 T C -1.260 173.227 174.700 -0.355 0.000 0.945 193 T CA -0.004 61.919 62.100 -0.295 0.000 1.030 193 T CB -0.020 68.779 68.868 -0.115 0.000 0.912 193 T HN 0.383 nan 8.240 nan 0.000 0.483 194 Y N 3.712 124.080 120.300 0.114 0.000 2.331 194 Y HA 0.588 5.173 4.550 0.059 0.000 0.338 194 Y C 0.269 176.331 175.900 0.269 0.000 0.976 194 Y CA -1.201 57.026 58.100 0.210 0.000 1.137 194 Y CB 0.705 39.277 38.460 0.187 0.000 1.172 194 Y HN 0.456 nan 8.280 nan 0.000 0.478 195 I N 3.903 124.716 120.570 0.406 0.000 2.498 195 I HA 0.374 4.578 4.170 0.057 0.000 0.290 195 I C -0.692 175.411 176.117 -0.024 0.000 1.032 195 I CA -0.959 60.443 61.300 0.170 0.000 1.073 195 I CB 1.511 39.551 38.000 0.067 0.000 1.251 195 I HN 0.669 nan 8.210 nan 0.000 0.426 196 c N 3.080 121.419 118.600 -0.435 0.000 2.295 196 c HA 0.565 5.169 4.570 0.057 0.000 0.331 196 c C -0.182 173.608 174.090 -0.499 0.000 1.280 196 c CA -0.808 54.920 56.329 -1.002 0.000 1.746 196 c CB -0.545 40.986 42.510 -1.632 0.000 2.328 196 c HN 0.812 nan 8.230 nan 0.000 0.521 197 N N 2.609 121.060 118.700 -0.415 0.000 2.462 197 N HA 0.513 5.287 4.740 0.057 0.000 0.242 197 N C -0.773 174.596 175.510 -0.235 0.000 1.010 197 N CA -0.430 52.475 53.050 -0.241 0.000 0.939 197 N CB 1.481 39.876 38.487 -0.153 0.000 1.127 197 N HN 0.650 nan 8.380 nan 0.000 0.509 198 V N 2.182 121.971 119.914 -0.207 0.000 2.427 198 V HA 0.380 4.534 4.120 0.057 0.000 0.286 198 V C 0.003 176.016 176.094 -0.136 0.000 1.034 198 V CA -0.794 61.393 62.300 -0.187 0.000 0.893 198 V CB 1.316 33.018 31.823 -0.201 0.000 0.982 198 V HN 0.751 nan 8.190 nan 0.000 0.452 199 N N 2.154 120.781 118.700 -0.121 0.000 2.310 199 N HA 0.348 5.122 4.740 0.057 0.000 0.292 199 N C -1.497 173.983 175.510 -0.050 0.000 1.049 199 N CA -0.549 52.454 53.050 -0.079 0.000 0.849 199 N CB 1.512 39.953 38.487 -0.077 0.000 1.532 199 N HN 0.924 nan 8.380 nan 0.000 0.479 200 H N 4.251 123.235 119.070 -0.142 0.000 2.854 200 H HA 0.171 4.760 4.556 0.054 0.000 0.275 200 H C 0.109 175.389 175.328 -0.080 0.000 1.198 200 H CA -0.535 55.429 56.048 -0.140 0.000 1.489 200 H CB 0.876 30.546 29.762 -0.155 0.000 1.519 200 H HN 0.555 nan 8.280 nan 0.000 0.503 201 K N 2.983 123.218 120.400 -0.276 0.000 2.063 201 K HA -0.062 4.292 4.320 0.057 0.000 0.208 201 K C -1.017 175.423 176.600 -0.267 0.000 1.048 201 K CA 0.812 56.964 56.287 -0.226 0.000 0.928 201 K CB -1.140 31.263 32.500 -0.162 0.000 0.713 201 K HN 0.532 nan 8.250 nan 0.000 0.442 202 P HA -0.081 nan 4.420 nan 0.000 0.221 202 P C 0.984 178.210 177.300 -0.123 0.000 1.145 202 P CA 1.357 64.292 63.100 -0.274 0.000 0.795 202 P CB 0.050 31.562 31.700 -0.313 0.000 0.775 203 S N -2.997 112.651 115.700 -0.087 0.000 2.578 203 S HA 0.167 4.671 4.470 0.057 0.000 0.231 203 S C 0.442 175.071 174.600 0.047 0.000 0.994 203 S CA -0.333 57.918 58.200 0.084 0.000 0.956 203 S CB -1.125 62.235 63.200 0.267 0.000 0.870 203 S HN -0.001 nan 8.310 nan 0.000 0.494 204 N N 0.874 119.568 118.700 -0.010 0.000 2.740 204 N HA -0.125 4.649 4.740 0.057 0.000 0.248 204 N C -1.141 174.374 175.510 0.009 0.000 1.062 204 N CA 1.080 54.124 53.050 -0.011 0.000 0.704 204 N CB -1.592 36.891 38.487 -0.006 0.000 0.968 204 N HN 0.418 nan 8.380 nan 0.000 0.547 205 T N 0.956 115.529 114.554 0.032 0.000 2.749 205 T HA 0.327 4.711 4.350 0.057 0.000 0.287 205 T C 0.143 174.837 174.700 -0.010 0.000 0.970 205 T CA -0.395 61.720 62.100 0.025 0.000 0.980 205 T CB 1.482 70.385 68.868 0.059 0.000 0.924 205 T HN 0.152 nan 8.240 nan 0.000 0.456 206 K N 3.689 124.071 120.400 -0.029 0.000 2.579 206 K HA 0.595 4.949 4.320 0.057 0.000 0.250 206 K C -1.637 174.928 176.600 -0.058 0.000 0.952 206 K CA -0.561 55.697 56.287 -0.048 0.000 0.857 206 K CB 1.029 33.505 32.500 -0.041 0.000 1.123 206 K HN 0.362 nan 8.250 nan 0.000 0.433 207 V N 2.793 122.658 119.914 -0.081 0.000 2.680 207 V HA 0.366 4.520 4.120 0.057 0.000 0.309 207 V C -1.104 174.928 176.094 -0.104 0.000 1.052 207 V CA -0.865 61.382 62.300 -0.089 0.000 0.908 207 V CB 2.015 33.772 31.823 -0.110 0.000 1.001 207 V HN 0.753 nan 8.190 nan 0.000 0.431 208 D N 2.792 123.141 120.400 -0.084 0.000 2.408 208 D HA 0.364 5.039 4.640 0.057 0.000 0.261 208 D C -0.421 175.839 176.300 -0.068 0.000 1.190 208 D CA -0.462 53.486 54.000 -0.086 0.000 0.910 208 D CB 1.507 42.272 40.800 -0.058 0.000 1.097 208 D HN 0.393 nan 8.370 nan 0.000 0.522 209 K N 1.603 121.949 120.400 -0.090 0.000 2.234 209 K HA 0.294 4.648 4.320 0.057 0.000 0.277 209 K C -0.221 176.381 176.600 0.004 0.000 1.038 209 K CA -0.458 55.804 56.287 -0.042 0.000 0.888 209 K CB 0.667 33.139 32.500 -0.046 0.000 1.091 209 K HN -0.008 nan 8.250 nan 0.000 0.467 210 K N 2.567 122.993 120.400 0.044 0.000 2.249 210 K HA 0.278 4.632 4.320 0.057 0.000 0.280 210 K C -0.888 175.790 176.600 0.130 0.000 1.033 210 K CA -0.665 55.677 56.287 0.092 0.000 0.946 210 K CB 1.231 33.773 32.500 0.070 0.000 1.005 210 K HN 0.293 nan 8.250 nan 0.000 0.469 211 V N 3.943 123.980 119.914 0.205 0.000 2.409 211 V HA 0.301 4.456 4.120 0.057 0.000 0.291 211 V C -0.291 175.924 176.094 0.202 0.000 1.020 211 V CA -0.561 61.871 62.300 0.220 0.000 0.848 211 V CB 1.199 33.214 31.823 0.320 0.000 0.990 211 V HN 0.928 nan 8.190 nan 0.000 0.430 212 E N 5.730 126.017 120.200 0.146 0.000 2.430 212 E HA 0.650 5.035 4.350 0.057 0.000 0.279 212 E C -3.014 173.642 176.600 0.092 0.000 1.003 212 E CA -1.735 54.738 56.400 0.122 0.000 0.801 212 E CB 2.262 32.020 29.700 0.097 0.000 1.313 212 E HN 0.418 nan 8.360 nan 0.000 0.459 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.135 63.100 0.058 0.000 0.800 213 P CB 0.000 31.730 31.700 0.050 0.000 0.726