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 1rzi_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGGXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.042 176.000 0.070 0.000 1.003 1 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 2 V N 3.382 123.353 119.914 0.094 0.000 3.417 2 V HA -0.262 3.857 4.120 -0.001 0.000 0.269 2 V C -0.388 175.783 176.094 0.129 0.000 1.071 2 V CA 1.593 63.976 62.300 0.138 0.000 1.170 2 V CB -0.346 31.634 31.823 0.262 0.000 0.707 2 V HN 0.350 nan 8.190 nan 0.000 0.388 3 Q N 5.096 124.956 119.800 0.100 0.000 2.348 3 Q HA 0.718 5.058 4.340 -0.001 0.000 0.271 3 Q C -0.764 175.292 176.000 0.093 0.000 1.067 3 Q CA -1.057 54.799 55.803 0.088 0.000 0.839 3 Q CB 1.838 30.615 28.738 0.065 0.000 1.354 3 Q HN 0.824 nan 8.270 nan 0.000 0.447 4 L N 2.713 123.988 121.223 0.086 0.000 2.379 4 L HA 0.486 4.826 4.340 -0.001 0.000 0.269 4 L C -0.737 176.181 176.870 0.081 0.000 1.084 4 L CA -0.619 54.271 54.840 0.084 0.000 0.802 4 L CB 0.933 43.024 42.059 0.053 0.000 1.175 4 L HN 0.480 nan 8.230 nan 0.000 0.448 5 L N 2.722 123.999 121.223 0.090 0.000 2.372 5 L HA 0.456 4.795 4.340 -0.001 0.000 0.274 5 L C -0.484 176.458 176.870 0.120 0.000 0.988 5 L CA -0.430 54.465 54.840 0.093 0.000 0.833 5 L CB 1.738 43.845 42.059 0.079 0.000 1.236 5 L HN 0.653 nan 8.230 nan 0.000 0.410 6 Q N 0.912 120.786 119.800 0.124 0.000 2.180 6 Q HA 0.497 4.837 4.340 -0.001 0.000 0.241 6 Q C -0.075 176.010 176.000 0.142 0.000 0.970 6 Q CA -0.725 55.173 55.803 0.159 0.000 0.919 6 Q CB 2.159 30.996 28.738 0.164 0.000 1.222 6 Q HN 0.726 nan 8.270 nan 0.000 0.482 7 S N -0.602 115.195 115.700 0.161 0.000 2.645 7 S HA 0.513 4.983 4.470 -0.001 0.000 0.266 7 S C 0.320 174.972 174.600 0.086 0.000 1.258 7 S CA -0.730 57.538 58.200 0.113 0.000 0.990 7 S CB 0.746 64.007 63.200 0.102 0.000 0.967 7 S HN 0.694 nan 8.310 nan 0.000 0.556 8 G N -0.528 108.304 108.800 0.055 0.000 2.503 8 G HA2 0.495 4.454 3.960 -0.001 0.000 0.257 8 G HA3 0.495 4.454 3.960 -0.001 0.000 0.257 8 G C 0.093 175.013 174.900 0.034 0.000 1.214 8 G CA -0.600 44.524 45.100 0.040 0.000 0.839 8 G HN 1.179 nan 8.290 nan 0.000 0.559 9 A N 1.715 124.554 122.820 0.030 0.000 2.535 9 A HA 0.290 4.610 4.320 -0.001 0.000 0.290 9 A C 0.782 178.374 177.584 0.013 0.000 1.270 9 A CA 0.146 52.200 52.037 0.028 0.000 0.937 9 A CB -0.402 18.610 19.000 0.020 0.000 1.096 9 A HN 0.697 nan 8.150 nan 0.000 0.534 10 E N 0.645 120.854 120.200 0.015 0.000 2.351 10 E HA 0.487 4.837 4.350 -0.001 0.000 0.255 10 E C -0.802 175.817 176.600 0.031 0.000 1.188 10 E CA -0.622 55.783 56.400 0.007 0.000 0.940 10 E CB 1.163 30.856 29.700 -0.011 0.000 1.094 10 E HN 0.296 nan 8.360 nan 0.000 0.474 11 V N 2.276 122.216 119.914 0.043 0.000 2.538 11 V HA 0.140 4.260 4.120 -0.001 0.000 0.265 11 V C -0.413 175.736 176.094 0.091 0.000 0.977 11 V CA -0.807 61.555 62.300 0.103 0.000 0.852 11 V CB 0.824 32.734 31.823 0.146 0.000 1.058 11 V HN 0.450 nan 8.190 nan 0.000 0.462 12 K N 2.410 122.847 120.400 0.063 0.000 2.090 12 K HA 0.558 4.877 4.320 -0.001 0.000 0.250 12 K C -0.064 176.559 176.600 0.038 0.000 1.004 12 K CA -0.667 55.640 56.287 0.033 0.000 0.919 12 K CB 1.266 33.767 32.500 0.002 0.000 1.045 12 K HN 0.291 nan 8.250 nan 0.000 0.471 13 K N 1.885 122.294 120.400 0.015 0.000 2.172 13 K HA 0.299 4.618 4.320 -0.001 0.000 0.276 13 K C -2.414 174.180 176.600 -0.010 0.000 1.013 13 K CA -2.046 54.240 56.287 -0.001 0.000 0.913 13 K CB 0.838 33.334 32.500 -0.006 0.000 1.055 13 K HN 0.222 nan 8.250 nan 0.000 0.461 14 P HA -0.099 nan 4.420 nan 0.000 0.258 14 P C 0.530 177.819 177.300 -0.018 0.000 1.172 14 P CA 1.175 64.263 63.100 -0.020 0.000 0.762 14 P CB 0.220 31.900 31.700 -0.034 0.000 0.764 15 G N 1.619 110.411 108.800 -0.015 0.000 2.179 15 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 15 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 15 G C 0.510 175.401 174.900 -0.016 0.000 0.990 15 G CA 0.185 45.276 45.100 -0.015 0.000 0.646 15 G HN 0.727 nan 8.290 nan 0.000 0.517 16 S N -0.473 115.217 115.700 -0.017 0.000 2.719 16 S HA 0.870 5.340 4.470 -0.001 0.000 0.285 16 S C 0.757 175.340 174.600 -0.028 0.000 1.137 16 S CA 0.936 59.123 58.200 -0.021 0.000 1.012 16 S CB 1.407 64.596 63.200 -0.019 0.000 1.134 16 S HN 1.714 nan 8.310 nan 0.000 0.544 17 S N -0.327 115.349 115.700 -0.040 0.000 2.745 17 S HA 0.884 5.354 4.470 -0.001 0.000 0.306 17 S C -0.760 173.793 174.600 -0.078 0.000 1.137 17 S CA -0.526 57.640 58.200 -0.058 0.000 0.900 17 S CB 1.138 64.302 63.200 -0.060 0.000 1.176 17 S HN 1.380 nan 8.310 nan 0.000 0.520 18 V N -0.441 119.405 119.914 -0.113 0.000 3.236 18 V HA 0.601 4.721 4.120 -0.001 0.000 0.287 18 V C -2.144 173.835 176.094 -0.192 0.000 1.491 18 V CA -0.700 61.517 62.300 -0.139 0.000 1.037 18 V CB 2.176 33.919 31.823 -0.135 0.000 1.160 18 V HN 1.083 nan 8.190 nan 0.000 0.453 19 K N 2.572 122.853 120.400 -0.199 0.000 2.292 19 K HA 0.762 5.082 4.320 -0.001 0.000 0.257 19 K C -0.406 176.072 176.600 -0.203 0.000 0.940 19 K CA -0.522 55.621 56.287 -0.240 0.000 0.811 19 K CB 2.072 34.395 32.500 -0.296 0.000 1.120 19 K HN 0.593 nan 8.250 nan 0.000 0.428 20 V N 0.743 120.535 119.914 -0.204 0.000 5.806 20 V HA 0.410 4.530 4.120 -0.001 0.000 0.274 20 V C 0.181 176.374 176.094 0.166 0.000 1.486 20 V CA -0.275 62.004 62.300 -0.036 0.000 0.635 20 V CB 1.068 32.892 31.823 0.003 0.000 1.369 20 V HN 0.985 nan 8.190 nan 0.000 0.377 21 S N -2.048 113.946 115.700 0.489 0.000 2.688 21 S HA 0.428 4.898 4.470 -0.001 0.000 0.269 21 S C -1.602 173.359 174.600 0.602 0.000 1.060 21 S CA -0.335 58.199 58.200 0.557 0.000 0.844 21 S CB 1.077 64.482 63.200 0.340 0.000 1.095 21 S HN 1.244 nan 8.310 nan 0.000 0.466 22 c N 2.352 121.200 118.600 0.415 0.000 3.101 22 c HA 0.508 5.078 4.570 -0.001 0.000 0.401 22 c C -1.186 173.026 174.090 0.204 0.000 1.075 22 c CA -0.518 55.954 56.329 0.240 0.000 1.281 22 c CB 0.737 43.333 42.510 0.143 0.000 1.667 22 c HN 0.871 nan 8.230 nan 0.000 0.517 23 K N 2.742 123.228 120.400 0.144 0.000 2.201 23 K HA 0.629 4.949 4.320 -0.001 0.000 0.278 23 K C 0.465 177.135 176.600 0.118 0.000 1.027 23 K CA -0.040 56.306 56.287 0.099 0.000 0.909 23 K CB 1.662 34.203 32.500 0.069 0.000 1.062 23 K HN 0.805 nan 8.250 nan 0.000 0.465 24 A N 2.847 125.738 122.820 0.118 0.000 2.797 24 A HA 0.045 4.364 4.320 -0.001 0.000 0.287 24 A C 0.498 178.128 177.584 0.076 0.000 1.369 24 A CA -0.236 51.907 52.037 0.177 0.000 0.968 24 A CB -0.571 18.673 19.000 0.407 0.000 1.069 24 A HN 0.573 nan 8.150 nan 0.000 0.571 25 S N -0.577 115.151 115.700 0.047 0.000 3.613 25 S HA 0.402 4.872 4.470 -0.001 0.000 0.220 25 S C 0.807 175.431 174.600 0.039 0.000 1.261 25 S CA 0.134 58.347 58.200 0.023 0.000 1.143 25 S CB -0.394 62.818 63.200 0.020 0.000 1.315 25 S HN 0.697 nan 8.310 nan 0.000 0.450 26 G N 0.792 109.621 108.800 0.048 0.000 3.382 26 G HA2 0.647 4.607 3.960 -0.001 0.000 0.183 26 G HA3 0.647 4.607 3.960 -0.001 0.000 0.183 26 G C 0.577 175.488 174.900 0.019 0.000 1.246 26 G CA -0.009 45.127 45.100 0.059 0.000 0.828 26 G HN 0.513 nan 8.290 nan 0.000 0.728 27 G N -0.297 108.511 108.800 0.013 0.000 2.561 27 G HA2 0.353 4.313 3.960 -0.001 0.000 0.208 27 G HA3 0.353 4.313 3.960 -0.001 0.000 0.208 27 G C 0.475 175.205 174.900 -0.284 0.000 1.510 27 G CA 1.755 46.788 45.100 -0.110 0.000 0.941 27 G HN 1.319 nan 8.290 nan 0.000 0.478 28 T N -2.031 112.093 114.554 -0.717 0.000 3.150 28 T HA 0.391 4.741 4.350 -0.001 0.000 0.383 28 T C 0.543 174.887 174.700 -0.593 0.000 1.313 28 T CA -0.594 61.173 62.100 -0.555 0.000 1.235 28 T CB 0.992 69.599 68.868 -0.435 0.000 1.088 28 T HN 0.241 nan 8.240 nan 0.000 0.556 29 F N 3.931 123.663 119.950 -0.364 0.000 2.015 29 F HA -0.226 4.301 4.527 -0.001 0.000 0.297 29 F C 2.389 178.121 175.800 -0.113 0.000 1.141 29 F CA 2.572 60.472 58.000 -0.165 0.000 1.192 29 F CB -0.730 38.215 39.000 -0.091 0.000 0.957 29 F HN 0.568 nan 8.300 nan 0.000 0.491 30 S N -0.426 115.379 115.700 0.176 0.000 2.493 30 S HA -0.186 4.284 4.470 -0.001 0.000 0.243 30 S C 1.965 176.465 174.600 -0.167 0.000 0.991 30 S CA 1.102 59.290 58.200 -0.019 0.000 0.957 30 S CB -1.178 62.111 63.200 0.147 0.000 0.756 30 S HN 0.682 nan 8.310 nan 0.000 0.521 31 S N -0.156 115.449 115.700 -0.157 0.000 2.452 31 S HA 0.202 4.672 4.470 -0.001 0.000 0.225 31 S C 0.816 175.419 174.600 0.006 0.000 1.057 31 S CA -0.680 57.459 58.200 -0.101 0.000 0.949 31 S CB -0.866 62.276 63.200 -0.097 0.000 0.836 31 S HN 0.577 nan 8.310 nan 0.000 0.518 32 Y N 1.753 121.965 120.300 -0.146 0.000 2.546 32 Y HA 0.302 4.851 4.550 -0.001 0.000 0.351 32 Y C 0.907 176.691 175.900 -0.192 0.000 1.266 32 Y CA -0.277 57.734 58.100 -0.147 0.000 1.487 32 Y CB 0.333 38.708 38.460 -0.142 0.000 1.365 32 Y HN 0.411 nan 8.280 nan 0.000 0.642 33 A N 3.861 126.682 122.820 0.002 0.000 2.923 33 A HA 0.357 4.676 4.320 -0.001 0.000 0.343 33 A C -0.573 176.980 177.584 -0.051 0.000 1.199 33 A CA -0.557 51.460 52.037 -0.034 0.000 0.878 33 A CB -0.640 18.364 19.000 0.006 0.000 1.104 33 A HN 0.588 nan 8.150 nan 0.000 0.483 34 I N 0.978 121.494 120.570 -0.089 0.000 2.993 34 I HA 0.005 4.174 4.170 -0.001 0.000 0.301 34 I C 0.970 177.057 176.117 -0.050 0.000 1.229 34 I CA 1.481 62.721 61.300 -0.101 0.000 1.435 34 I CB 0.954 38.899 38.000 -0.092 0.000 1.328 34 I HN 0.423 nan 8.210 nan 0.000 0.584 35 S N 4.784 120.384 115.700 -0.166 0.000 2.538 35 S HA 0.562 5.032 4.470 -0.001 0.000 0.288 35 S C -1.726 172.657 174.600 -0.360 0.000 1.108 35 S CA -0.583 57.534 58.200 -0.139 0.000 0.971 35 S CB 0.512 63.701 63.200 -0.018 0.000 1.041 35 S HN 0.374 nan 8.310 nan 0.000 0.483 36 W N 3.644 124.754 121.300 -0.317 0.000 2.294 36 W HA 0.608 5.268 4.660 -0.001 0.000 0.314 36 W C -0.902 175.436 176.519 -0.303 0.000 1.044 36 W CA -0.485 56.721 57.345 -0.231 0.000 1.284 36 W CB 1.325 30.656 29.460 -0.215 0.000 1.231 36 W HN 0.314 nan 8.180 nan 0.000 0.419 37 V N 4.958 124.883 119.914 0.017 0.000 2.588 37 V HA 0.603 4.723 4.120 -0.001 0.000 0.304 37 V C -0.017 176.163 176.094 0.144 0.000 1.042 37 V CA -1.306 61.041 62.300 0.079 0.000 0.877 37 V CB 1.689 33.614 31.823 0.170 0.000 0.996 37 V HN 0.545 nan 8.190 nan 0.000 0.425 38 R N 3.073 123.580 120.500 0.012 0.000 2.902 38 R HA 0.811 5.150 4.340 -0.001 0.000 0.258 38 R C -0.873 175.367 176.300 -0.101 0.000 1.071 38 R CA -0.963 55.002 56.100 -0.226 0.000 1.024 38 R CB 2.078 31.975 30.300 -0.672 0.000 1.184 38 R HN 0.608 nan 8.270 nan 0.000 0.492 39 Q N 1.283 120.953 119.800 -0.217 0.000 2.589 39 Q HA 0.366 4.705 4.340 -0.001 0.000 0.245 39 Q C -1.251 174.688 176.000 -0.102 0.000 0.931 39 Q CA -0.479 55.289 55.803 -0.059 0.000 0.730 39 Q CB 1.884 30.673 28.738 0.085 0.000 1.315 39 Q HN 0.840 nan 8.270 nan 0.000 0.469 40 A N 4.217 126.999 122.820 -0.065 0.000 2.492 40 A HA 0.340 4.660 4.320 -0.001 0.000 0.236 40 A C -2.243 175.339 177.584 -0.004 0.000 1.078 40 A CA -0.785 51.231 52.037 -0.036 0.000 0.773 40 A CB -0.253 18.749 19.000 0.003 0.000 1.023 40 A HN 0.550 nan 8.150 nan 0.000 0.504 41 P HA 0.213 nan 4.420 nan 0.000 0.257 41 P C 0.723 178.044 177.300 0.035 0.000 1.189 41 P CA 2.062 65.177 63.100 0.025 0.000 0.780 41 P CB 0.176 31.900 31.700 0.039 0.000 0.772 42 G N 1.811 110.633 108.800 0.036 0.000 2.225 42 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.264 42 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.264 42 G C -0.223 174.702 174.900 0.041 0.000 1.060 42 G CA -0.382 44.741 45.100 0.039 0.000 0.833 42 G HN 0.488 nan 8.290 nan 0.000 0.498 43 Q N -1.069 118.756 119.800 0.042 0.000 2.456 43 Q HA 0.670 5.009 4.340 -0.001 0.000 0.283 43 Q C 0.552 176.589 176.000 0.061 0.000 1.084 43 Q CA -0.073 55.758 55.803 0.048 0.000 0.801 43 Q CB 1.745 30.508 28.738 0.041 0.000 1.434 43 Q HN 0.647 nan 8.270 nan 0.000 0.419 44 G N 0.505 109.347 108.800 0.071 0.000 2.572 44 G HA2 0.468 4.427 3.960 -0.001 0.000 0.261 44 G HA3 0.468 4.427 3.960 -0.001 0.000 0.261 44 G C 0.060 175.030 174.900 0.117 0.000 1.197 44 G CA -0.545 44.610 45.100 0.091 0.000 0.870 44 G HN 0.442 nan 8.290 nan 0.000 0.548 45 L N -0.335 120.981 121.223 0.155 0.000 2.503 45 L HA 0.172 4.512 4.340 -0.001 0.000 0.287 45 L C 0.642 177.626 176.870 0.189 0.000 1.252 45 L CA 0.557 55.523 54.840 0.209 0.000 0.835 45 L CB 0.328 42.559 42.059 0.286 0.000 1.099 45 L HN 0.598 nan 8.230 nan 0.000 0.516 46 E N 1.129 121.443 120.200 0.191 0.000 2.302 46 E HA 0.144 4.494 4.350 -0.001 0.000 0.263 46 E C -1.580 175.134 176.600 0.190 0.000 0.897 46 E CA -0.685 55.835 56.400 0.199 0.000 0.809 46 E CB 0.952 30.762 29.700 0.183 0.000 1.270 46 E HN 0.446 nan 8.360 nan 0.000 0.410 47 W N 6.985 128.318 121.300 0.055 0.000 2.356 47 W HA 0.187 4.847 4.660 -0.001 0.000 0.311 47 W C 0.235 176.714 176.519 -0.066 0.000 1.328 47 W CA 0.037 57.390 57.345 0.013 0.000 1.251 47 W CB 0.701 30.171 29.460 0.018 0.000 1.280 47 W HN 0.720 nan 8.180 nan 0.000 0.524 48 M N 4.456 123.654 119.600 -0.670 0.000 2.552 48 M HA 0.337 4.816 4.480 -0.001 0.000 0.264 48 M C 1.087 176.747 176.300 -1.067 0.000 1.159 48 M CA 1.117 55.901 55.300 -0.859 0.000 1.176 48 M CB 0.206 32.356 32.600 -0.751 0.000 1.327 48 M HN 0.563 nan 8.290 nan 0.000 0.481 49 G N -0.932 106.869 108.800 -1.665 0.000 2.325 49 G HA2 0.498 4.458 3.960 -0.001 0.000 0.295 49 G HA3 0.498 4.458 3.960 -0.001 0.000 0.295 49 G C -1.695 172.755 174.900 -0.750 0.000 1.274 49 G CA -0.255 44.018 45.100 -1.377 0.000 0.857 49 G HN 0.365 nan 8.290 nan 0.000 0.499 50 G N -1.203 107.568 108.800 -0.049 0.000 2.703 50 G HA2 0.723 4.683 3.960 -0.001 0.000 0.294 50 G HA3 0.723 4.683 3.960 -0.001 0.000 0.294 50 G C -1.136 173.874 174.900 0.182 0.000 1.451 50 G CA 0.212 45.402 45.100 0.150 0.000 0.869 50 G HN 1.230 nan 8.290 nan 0.000 0.516 51 I N 0.418 121.078 120.570 0.150 0.000 3.850 51 I HA 0.684 4.854 4.170 -0.001 0.000 0.272 51 I C -2.143 173.993 176.117 0.032 0.000 1.109 51 I CA -2.127 59.240 61.300 0.113 0.000 1.282 51 I CB 2.338 40.404 38.000 0.110 0.000 1.337 51 I HN 0.418 nan 8.210 nan 0.000 0.438 52 P HA 0.277 nan 4.420 nan 0.000 0.184 52 P C 1.303 178.481 177.300 -0.204 0.000 1.005 52 P CA 0.872 63.875 63.100 -0.162 0.000 0.923 52 P CB 0.428 31.986 31.700 -0.236 0.000 0.748 53 V N 0.300 119.999 119.914 -0.359 0.000 2.408 53 V HA -0.279 3.840 4.120 -0.001 0.000 0.234 53 V C 0.986 176.857 176.094 -0.373 0.000 1.047 53 V CA 2.460 64.446 62.300 -0.523 0.000 1.096 53 V CB -2.128 29.026 31.823 -1.115 0.000 0.917 53 V HN 0.207 nan 8.190 nan 0.000 0.479 54 F N 0.334 120.295 119.950 0.018 0.000 2.686 54 F HA 0.773 5.300 4.527 -0.001 0.000 0.365 54 F C 0.586 176.394 175.800 0.015 0.000 1.196 54 F CA -1.523 56.487 58.000 0.016 0.000 1.198 54 F CB -0.361 38.645 39.000 0.010 0.000 1.454 54 F HN 0.199 nan 8.300 nan 0.000 0.539 55 G N 1.531 110.450 108.800 0.199 0.000 2.653 55 G HA2 0.196 4.156 3.960 -0.001 0.000 0.282 55 G HA3 0.196 4.156 3.960 -0.001 0.000 0.282 55 G C 0.536 175.529 174.900 0.155 0.000 0.504 55 G CA 0.701 45.891 45.100 0.150 0.000 1.116 55 G HN 1.092 nan 8.290 nan 0.000 0.237 56 S N 0.886 116.672 115.700 0.143 0.000 2.800 56 S HA 0.538 5.007 4.470 -0.001 0.000 0.266 56 S C 0.994 175.594 174.600 -0.001 0.000 1.029 56 S CA 0.672 58.914 58.200 0.069 0.000 1.302 56 S CB 0.016 63.274 63.200 0.097 0.000 1.212 56 S HN 2.192 nan 8.310 nan 0.000 0.683 57 A N 2.702 125.546 122.820 0.039 0.000 2.142 57 A HA -0.121 4.199 4.320 -0.001 0.000 0.324 57 A C 0.020 177.525 177.584 -0.132 0.000 0.809 57 A CA 0.661 52.722 52.037 0.040 0.000 1.411 57 A CB -0.684 18.420 19.000 0.174 0.000 0.644 57 A HN 0.577 nan 8.150 nan 0.000 0.258 58 N N 2.279 121.030 118.700 0.086 0.000 2.426 58 N HA 0.359 5.099 4.740 -0.001 0.000 0.257 58 N C -0.621 175.096 175.510 0.346 0.000 1.002 58 N CA 0.191 53.331 53.050 0.150 0.000 0.942 58 N CB 0.649 39.322 38.487 0.311 0.000 1.112 58 N HN 0.679 nan 8.380 nan 0.000 0.499 59 Y N 0.023 120.405 120.300 0.136 0.000 2.354 59 Y HA 0.420 4.969 4.550 -0.001 0.000 0.322 59 Y C 0.812 176.857 175.900 0.241 0.000 1.253 59 Y CA -1.488 56.661 58.100 0.081 0.000 1.272 59 Y CB 1.128 39.626 38.460 0.064 0.000 1.255 59 Y HN 0.398 nan 8.280 nan 0.000 0.500 60 A N 2.767 125.801 122.820 0.357 0.000 2.350 60 A HA 0.139 4.459 4.320 -0.001 0.000 0.293 60 A C 0.853 178.712 177.584 0.459 0.000 1.231 60 A CA -0.533 51.783 52.037 0.465 0.000 0.883 60 A CB -0.139 19.064 19.000 0.338 0.000 1.133 60 A HN 1.012 nan 8.150 nan 0.000 0.533 61 Q N 3.751 123.762 119.800 0.352 0.000 2.473 61 Q HA -0.465 3.874 4.340 -0.001 0.000 0.238 61 Q C 1.562 177.714 176.000 0.253 0.000 1.088 61 Q CA 2.800 58.758 55.803 0.258 0.000 0.989 61 Q CB -1.257 27.597 28.738 0.193 0.000 0.972 61 Q HN 0.822 nan 8.270 nan 0.000 0.543 62 K N 0.407 120.941 120.400 0.224 0.000 2.032 62 K HA -0.185 4.135 4.320 -0.001 0.000 0.218 62 K C 1.507 178.153 176.600 0.077 0.000 1.054 62 K CA 2.079 58.410 56.287 0.074 0.000 0.941 62 K CB -0.864 31.576 32.500 -0.099 0.000 0.720 62 K HN 0.363 nan 8.250 nan 0.000 0.449 63 F N 2.424 122.414 119.950 0.065 0.000 2.646 63 F HA 0.060 4.587 4.527 -0.000 0.000 0.320 63 F C 0.479 176.308 175.800 0.049 0.000 1.307 63 F CA -0.246 57.768 58.000 0.022 0.000 1.431 63 F CB -1.150 37.827 39.000 -0.037 0.000 1.297 63 F HN 0.138 nan 8.300 nan 0.000 0.556 64 Q N 0.716 120.653 119.800 0.228 0.000 2.296 64 Q HA 0.427 4.767 4.340 -0.001 0.000 0.263 64 Q C 1.221 177.321 176.000 0.165 0.000 1.026 64 Q CA 0.735 56.670 55.803 0.220 0.000 0.912 64 Q CB 0.751 29.584 28.738 0.159 0.000 1.198 64 Q HN 0.606 nan 8.270 nan 0.000 0.407 65 G N 4.353 113.276 108.800 0.205 0.000 2.347 65 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.247 65 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.247 65 G C 1.265 176.212 174.900 0.078 0.000 1.037 65 G CA 0.457 45.640 45.100 0.138 0.000 0.622 65 G HN 0.569 nan 8.290 nan 0.000 0.521 66 R N 0.357 120.900 120.500 0.071 0.000 2.082 66 R HA 0.053 4.393 4.340 -0.001 0.000 0.234 66 R C 1.650 177.939 176.300 -0.019 0.000 1.136 66 R CA 1.712 57.838 56.100 0.042 0.000 0.935 66 R CB -0.973 29.383 30.300 0.092 0.000 0.842 66 R HN 0.797 nan 8.270 nan 0.000 0.430 67 V N 1.047 120.892 119.914 -0.115 0.000 2.612 67 V HA 0.335 4.454 4.120 -0.001 0.000 0.301 67 V C -0.656 175.125 176.094 -0.523 0.000 1.046 67 V CA -0.282 61.826 62.300 -0.320 0.000 0.946 67 V CB 2.042 33.609 31.823 -0.426 0.000 1.003 67 V HN 0.255 nan 8.190 nan 0.000 0.459 68 T N 7.371 121.707 114.554 -0.364 0.000 2.861 68 T HA 0.608 4.958 4.350 -0.001 0.000 0.287 68 T C -0.603 173.977 174.700 -0.201 0.000 1.003 68 T CA -0.145 61.854 62.100 -0.169 0.000 0.977 68 T CB 1.162 70.011 68.868 -0.033 0.000 0.996 68 T HN 0.573 nan 8.240 nan 0.000 0.448 69 I N 3.629 124.193 120.570 -0.009 0.000 2.410 69 I HA 0.420 4.590 4.170 -0.001 0.000 0.286 69 I C 0.679 176.819 176.117 0.038 0.000 1.009 69 I CA -0.620 60.640 61.300 -0.066 0.000 1.111 69 I CB 1.811 39.825 38.000 0.024 0.000 1.262 69 I HN 0.733 nan 8.210 nan 0.000 0.443 70 T N 2.252 116.816 114.554 0.016 0.000 2.762 70 T HA 0.929 5.279 4.350 -0.001 0.000 0.272 70 T C -0.434 174.298 174.700 0.052 0.000 0.982 70 T CA -1.085 61.051 62.100 0.059 0.000 1.013 70 T CB 2.341 71.265 68.868 0.092 0.000 1.309 70 T HN 0.761 nan 8.240 nan 0.000 0.572 71 A N 1.119 123.960 122.820 0.035 0.000 1.819 71 A HA 0.429 4.749 4.320 -0.001 0.000 0.279 71 A C -1.139 176.513 177.584 0.113 0.000 1.037 71 A CA -0.795 51.330 52.037 0.146 0.000 0.917 71 A CB 0.072 19.327 19.000 0.425 0.000 1.193 71 A HN 0.792 nan 8.150 nan 0.000 0.343 72 D N 2.168 122.476 120.400 -0.154 0.000 2.367 72 D HA 0.328 4.968 4.640 -0.001 0.000 0.255 72 D C 1.171 177.298 176.300 -0.288 0.000 1.300 72 D CA 0.271 54.172 54.000 -0.165 0.000 0.959 72 D CB 0.668 41.355 40.800 -0.188 0.000 1.064 72 D HN 0.522 nan 8.370 nan 0.000 0.509 73 E N 2.207 122.332 120.200 -0.124 0.000 2.209 73 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 73 E C 1.843 178.314 176.600 -0.215 0.000 0.993 73 E CA 1.238 57.548 56.400 -0.151 0.000 0.819 73 E CB -0.034 29.697 29.700 0.052 0.000 0.745 73 E HN 0.549 nan 8.360 nan 0.000 0.477 74 A N 0.387 123.115 122.820 -0.154 0.000 2.216 74 A HA -0.068 4.251 4.320 -0.001 0.000 0.214 74 A C 1.706 179.195 177.584 -0.158 0.000 1.160 74 A CA 1.583 53.548 52.037 -0.120 0.000 0.725 74 A CB -0.320 18.637 19.000 -0.072 0.000 0.784 74 A HN 0.315 nan 8.150 nan 0.000 0.472 75 T N -4.388 110.012 114.554 -0.257 0.000 3.326 75 T HA 0.216 4.565 4.350 -0.001 0.000 0.302 75 T C 0.420 174.862 174.700 -0.431 0.000 0.908 75 T CA 0.748 62.695 62.100 -0.255 0.000 0.933 75 T CB -1.051 67.717 68.868 -0.166 0.000 1.194 75 T HN 1.412 nan 8.240 nan 0.000 0.585 76 S N 0.459 115.678 115.700 -0.802 0.000 3.477 76 S HA -0.169 4.301 4.470 -0.001 0.000 0.371 76 S C 0.054 174.026 174.600 -1.046 0.000 0.965 76 S CA 0.775 58.004 58.200 -1.619 0.000 1.239 76 S CB -2.797 59.968 63.200 -0.725 0.000 0.918 76 S HN 0.757 nan 8.310 nan 0.000 0.498 77 T N 1.937 116.016 114.554 -0.791 0.000 2.908 77 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 77 T C -0.066 174.577 174.700 -0.095 0.000 1.034 77 T CA -0.243 61.688 62.100 -0.282 0.000 1.010 77 T CB 2.030 70.706 68.868 -0.320 0.000 1.068 77 T HN 0.547 nan 8.240 nan 0.000 0.481 78 T N 1.473 116.069 114.554 0.069 0.000 2.861 78 T HA 0.621 4.971 4.350 -0.001 0.000 0.287 78 T C -1.249 173.553 174.700 0.172 0.000 1.003 78 T CA -0.681 61.542 62.100 0.204 0.000 0.977 78 T CB 0.956 70.170 68.868 0.577 0.000 0.996 78 T HN 0.519 nan 8.240 nan 0.000 0.448 79 Y N 1.541 121.896 120.300 0.091 0.000 2.468 79 Y HA 0.594 5.144 4.550 -0.001 0.000 0.342 79 Y C 0.294 175.860 175.900 -0.556 0.000 1.021 79 Y CA -1.568 56.444 58.100 -0.146 0.000 1.079 79 Y CB 2.241 40.643 38.460 -0.097 0.000 1.226 79 Y HN 0.325 nan 8.280 nan 0.000 0.460 80 M N 4.025 123.233 119.600 -0.653 0.000 2.634 80 M HA 0.200 4.679 4.480 -0.001 0.000 0.211 80 M C -0.753 175.224 176.300 -0.537 0.000 1.019 80 M CA -0.740 53.959 55.300 -1.001 0.000 0.834 80 M CB -0.243 31.253 32.600 -1.840 0.000 1.376 80 M HN 0.768 nan 8.290 nan 0.000 0.465 81 E N 2.939 122.931 120.200 -0.347 0.000 2.442 81 E HA 0.410 4.760 4.350 -0.001 0.000 0.262 81 E C -1.589 174.863 176.600 -0.247 0.000 1.004 81 E CA 0.592 56.846 56.400 -0.243 0.000 0.928 81 E CB 0.522 30.132 29.700 -0.151 0.000 0.937 81 E HN 0.703 nan 8.360 nan 0.000 0.446 82 L N 3.296 124.514 121.223 -0.008 0.000 2.710 82 L HA 0.562 4.902 4.340 -0.001 0.000 0.260 82 L C -0.046 176.827 176.870 0.005 0.000 0.993 82 L CA -0.983 53.860 54.840 0.005 0.000 0.877 82 L CB 1.899 43.960 42.059 0.004 0.000 1.461 82 L HN 0.620 nan 8.230 nan 0.000 0.413 83 R N -0.538 119.973 120.500 0.017 0.000 3.176 83 R HA 0.511 4.851 4.340 -0.001 0.000 0.247 83 R C 0.253 176.565 176.300 0.020 0.000 1.382 83 R CA -0.509 55.596 56.100 0.008 0.000 1.040 83 R CB 0.975 31.276 30.300 0.000 0.000 1.426 83 R HN 0.590 nan 8.270 nan 0.000 0.485 84 S N 0.368 116.075 115.700 0.012 0.000 2.548 84 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 84 S C 0.121 174.743 174.600 0.037 0.000 0.976 84 S CA 0.324 58.535 58.200 0.019 0.000 0.908 84 S CB -0.003 63.196 63.200 -0.001 0.000 0.781 84 S HN 0.418 nan 8.310 nan 0.000 0.519 85 E N 1.684 121.904 120.200 0.032 0.000 2.434 85 E HA 0.294 4.643 4.350 -0.001 0.000 0.243 85 E C -0.143 176.497 176.600 0.067 0.000 1.250 85 E CA -0.041 56.381 56.400 0.037 0.000 1.568 85 E CB 0.011 29.717 29.700 0.009 0.000 1.435 85 E HN 0.308 nan 8.360 nan 0.000 0.432 86 D N -0.910 119.552 120.400 0.103 0.000 2.204 86 D HA -0.012 4.628 4.640 -0.001 0.000 0.337 86 D C -0.165 176.273 176.300 0.229 0.000 1.054 86 D CA 0.158 54.272 54.000 0.190 0.000 0.869 86 D CB 0.609 41.509 40.800 0.166 0.000 1.548 86 D HN 0.026 nan 8.370 nan 0.000 0.530 87 T N 2.086 116.731 114.554 0.152 0.000 2.751 87 T HA 0.462 4.811 4.350 -0.001 0.000 0.279 87 T C 0.310 175.085 174.700 0.126 0.000 0.941 87 T CA 0.338 62.531 62.100 0.155 0.000 1.192 87 T CB 0.796 69.744 68.868 0.133 0.000 0.883 87 T HN 0.244 nan 8.240 nan 0.000 0.534 88 A N 3.510 126.418 122.820 0.147 0.000 5.650 88 A HA 0.767 5.087 4.320 -0.001 0.000 0.194 88 A C -1.452 176.111 177.584 -0.034 0.000 0.895 88 A CA -0.567 51.468 52.037 -0.005 0.000 0.804 88 A CB 0.823 19.724 19.000 -0.164 0.000 2.103 88 A HN 0.499 nan 8.150 nan 0.000 1.022 89 V N 0.641 120.387 119.914 -0.280 0.000 2.569 89 V HA 0.517 4.636 4.120 -0.001 0.000 0.301 89 V C -1.887 173.813 176.094 -0.655 0.000 1.044 89 V CA -0.297 61.793 62.300 -0.350 0.000 0.874 89 V CB 1.265 32.802 31.823 -0.476 0.000 1.002 89 V HN 0.613 nan 8.190 nan 0.000 0.424 90 Y N 4.632 124.748 120.300 -0.307 0.000 2.335 90 Y HA 0.619 5.169 4.550 -0.001 0.000 0.339 90 Y C -0.134 175.677 175.900 -0.149 0.000 0.987 90 Y CA -0.774 57.237 58.100 -0.148 0.000 1.140 90 Y CB 1.113 39.651 38.460 0.129 0.000 1.173 90 Y HN 0.491 nan 8.280 nan 0.000 0.486 91 F N 2.802 122.850 119.950 0.164 0.000 2.469 91 F HA 0.558 5.084 4.527 -0.001 0.000 0.332 91 F C -0.251 175.457 175.800 -0.154 0.000 1.103 91 F CA -1.020 57.030 58.000 0.084 0.000 0.979 91 F CB 1.276 40.429 39.000 0.254 0.000 1.137 91 F HN 0.448 nan 8.300 nan 0.000 0.463 92 c N 1.789 120.270 118.600 -0.199 0.000 2.340 92 c HA 0.960 5.530 4.570 -0.001 0.000 0.323 92 c C -0.048 173.811 174.090 -0.384 0.000 1.260 92 c CA -0.648 55.231 56.329 -0.749 0.000 1.464 92 c CB -0.254 41.285 42.510 -1.617 0.000 2.156 92 c HN 0.981 nan 8.230 nan 0.000 0.476 93 A N 3.200 125.759 122.820 -0.435 0.000 2.414 93 A HA 1.067 5.387 4.320 -0.001 0.000 0.278 93 A C -0.582 176.769 177.584 -0.389 0.000 1.228 93 A CA -0.494 51.259 52.037 -0.473 0.000 0.857 93 A CB 1.668 20.034 19.000 -1.057 0.000 1.389 93 A HN 1.091 nan 8.150 nan 0.000 0.452 94 K N -1.031 119.138 120.400 -0.385 0.000 2.642 94 K HA 0.564 4.883 4.320 -0.001 0.000 0.290 94 K C -1.339 175.043 176.600 -0.364 0.000 1.006 94 K CA 0.313 56.412 56.287 -0.314 0.000 0.869 94 K CB 1.114 33.463 32.500 -0.251 0.000 1.499 94 K HN 1.783 nan 8.250 nan 0.000 0.403 95 G N -0.063 108.523 108.800 -0.357 0.000 2.746 95 G HA2 0.685 4.645 3.960 -0.001 0.000 0.297 95 G HA3 0.685 4.645 3.960 -0.001 0.000 0.297 95 G C -1.088 173.618 174.900 -0.323 0.000 1.426 95 G CA -0.146 44.755 45.100 -0.332 0.000 0.989 95 G HN 0.764 nan 8.290 nan 0.000 0.520 101 D N 1.048 121.362 120.400 -0.144 0.000 2.157 101 D HA -0.060 4.579 4.640 -0.001 0.000 0.197 101 D C 0.223 176.558 176.300 0.058 0.000 0.995 101 D CA 1.636 55.604 54.000 -0.054 0.000 0.860 101 D CB 0.444 41.161 40.800 -0.138 0.000 1.016 101 D HN 0.318 nan 8.370 nan 0.000 0.452 102 V N -0.542 119.362 119.914 -0.016 0.000 2.667 102 V HA 0.572 4.692 4.120 -0.001 0.000 0.308 102 V C -1.527 174.642 176.094 0.124 0.000 1.048 102 V CA -0.718 61.666 62.300 0.140 0.000 0.928 102 V CB 1.210 33.067 31.823 0.055 0.000 1.004 102 V HN 0.233 nan 8.190 nan 0.000 0.444 103 W N 2.947 124.175 121.300 -0.121 0.000 2.902 103 W HA 0.831 5.491 4.660 -0.001 0.000 0.346 103 W C 0.591 177.050 176.519 -0.101 0.000 1.139 103 W CA -0.590 56.671 57.345 -0.140 0.000 1.139 103 W CB 0.780 30.107 29.460 -0.222 0.000 1.439 103 W HN 0.890 nan 8.180 nan 0.000 0.558 104 G N 0.650 109.559 108.800 0.181 0.000 2.525 104 G HA2 0.305 4.264 3.960 -0.001 0.000 0.276 104 G HA3 0.305 4.264 3.960 -0.001 0.000 0.276 104 G C 0.585 175.585 174.900 0.166 0.000 1.388 104 G CA 0.086 45.270 45.100 0.140 0.000 1.050 104 G HN 0.450 nan 8.290 nan 0.000 0.520 105 Q N -1.124 118.783 119.800 0.178 0.000 2.240 105 Q HA 0.348 4.687 4.340 -0.001 0.000 0.194 105 Q C 0.715 176.920 176.000 0.342 0.000 0.982 105 Q CA 1.123 57.031 55.803 0.175 0.000 0.842 105 Q CB 0.023 28.827 28.738 0.110 0.000 0.941 105 Q HN 1.294 nan 8.270 nan 0.000 0.516 106 G N 0.938 109.895 108.800 0.263 0.000 1.984 106 G HA2 0.360 4.320 3.960 -0.001 0.000 0.313 106 G HA3 0.360 4.320 3.960 -0.001 0.000 0.313 106 G C -1.477 173.494 174.900 0.119 0.000 1.632 106 G CA -0.501 44.729 45.100 0.215 0.000 0.963 106 G HN 0.071 nan 8.290 nan 0.000 0.595 107 T N 2.307 116.924 114.554 0.105 0.000 2.770 107 T HA 0.504 4.854 4.350 -0.001 0.000 0.297 107 T C 0.384 175.152 174.700 0.113 0.000 0.997 107 T CA -0.268 61.903 62.100 0.119 0.000 0.949 107 T CB 1.000 69.970 68.868 0.169 0.000 0.941 107 T HN 0.535 nan 8.240 nan 0.000 0.457 108 T N 2.242 116.845 114.554 0.080 0.000 3.316 108 T HA 0.288 4.637 4.350 -0.001 0.000 0.341 108 T C 0.584 175.348 174.700 0.107 0.000 1.397 108 T CA -0.658 61.489 62.100 0.077 0.000 1.085 108 T CB -0.206 68.684 68.868 0.037 0.000 1.160 108 T HN 0.320 nan 8.240 nan 0.000 0.694 109 V N 3.926 123.949 119.914 0.182 0.000 2.493 109 V HA 0.121 4.240 4.120 -0.001 0.000 0.292 109 V C 0.717 176.907 176.094 0.159 0.000 1.016 109 V CA 0.368 62.765 62.300 0.161 0.000 1.097 109 V CB 0.100 32.062 31.823 0.232 0.000 0.947 109 V HN 0.854 nan 8.190 nan 0.000 0.479 110 T N 5.080 119.720 114.554 0.144 0.000 2.833 110 T HA 0.354 4.704 4.350 -0.001 0.000 0.297 110 T C -0.148 174.665 174.700 0.189 0.000 1.015 110 T CA -0.315 61.905 62.100 0.200 0.000 0.963 110 T CB 1.376 70.392 68.868 0.247 0.000 0.955 110 T HN 0.296 nan 8.240 nan 0.000 0.449 111 V N 3.403 123.404 119.914 0.145 0.000 2.180 111 V HA 0.600 4.720 4.120 -0.001 0.000 0.265 111 V C 0.400 176.512 176.094 0.030 0.000 1.214 111 V CA -0.460 61.891 62.300 0.085 0.000 1.130 111 V CB -0.289 31.570 31.823 0.061 0.000 1.266 111 V HN 1.032 nan 8.190 nan 0.000 0.473 112 A N 2.140 124.966 122.820 0.011 0.000 2.337 112 A HA 0.708 5.028 4.320 -0.001 0.000 0.331 112 A C 1.076 178.527 177.584 -0.223 0.000 1.137 112 A CA 0.157 52.062 52.037 -0.220 0.000 0.807 112 A CB 1.600 20.203 19.000 -0.663 0.000 1.250 112 A HN 0.678 nan 8.150 nan 0.000 0.468 113 S N 1.060 116.614 115.700 -0.243 0.000 2.470 113 S HA 0.331 4.801 4.470 -0.001 0.000 0.222 113 S C 1.116 175.573 174.600 -0.238 0.000 1.024 113 S CA 0.604 58.703 58.200 -0.168 0.000 0.931 113 S CB -0.571 62.556 63.200 -0.122 0.000 0.791 113 S HN 1.758 nan 8.310 nan 0.000 0.513 114 A N 2.142 124.704 122.820 -0.431 0.000 2.587 114 A HA 0.418 4.738 4.320 -0.001 0.000 0.233 114 A C 0.501 177.874 177.584 -0.353 0.000 1.049 114 A CA 0.299 52.045 52.037 -0.485 0.000 0.754 114 A CB -0.173 18.357 19.000 -0.783 0.000 0.977 114 A HN 0.523 nan 8.150 nan 0.000 0.509 115 S N 1.487 117.143 115.700 -0.075 0.000 2.554 115 S HA 0.426 4.895 4.470 -0.001 0.000 0.278 115 S C 0.446 175.233 174.600 0.312 0.000 1.242 115 S CA -0.297 57.974 58.200 0.119 0.000 1.051 115 S CB 0.272 63.513 63.200 0.070 0.000 0.986 115 S HN 0.839 nan 8.310 nan 0.000 0.502 116 T N 4.770 119.546 114.554 0.371 0.000 2.819 116 T HA 0.046 4.396 4.350 -0.001 0.000 0.282 116 T C -0.073 174.771 174.700 0.239 0.000 1.013 116 T CA 0.865 63.145 62.100 0.301 0.000 1.159 116 T CB -0.208 68.727 68.868 0.111 0.000 1.007 116 T HN 0.566 nan 8.240 nan 0.000 0.514 117 K N 2.344 122.922 120.400 0.297 0.000 2.443 117 K HA 0.543 4.863 4.320 -0.001 0.000 0.252 117 K C 0.288 177.086 176.600 0.331 0.000 0.933 117 K CA -0.748 55.693 56.287 0.256 0.000 0.792 117 K CB 1.585 34.227 32.500 0.236 0.000 1.185 117 K HN 0.706 nan 8.250 nan 0.000 0.425 118 G N 3.675 112.625 108.800 0.250 0.000 2.569 118 G HA2 0.298 4.258 3.960 -0.001 0.000 0.249 118 G HA3 0.298 4.258 3.960 -0.001 0.000 0.249 118 G C -2.438 172.577 174.900 0.191 0.000 1.216 118 G CA -0.913 44.361 45.100 0.291 0.000 0.845 118 G HN 0.443 nan 8.290 nan 0.000 0.568 119 P HA 0.320 nan 4.420 nan 0.000 0.281 119 P C -0.707 176.504 177.300 -0.148 0.000 1.264 119 P CA -0.502 62.527 63.100 -0.120 0.000 0.824 119 P CB 1.778 33.206 31.700 -0.452 0.000 1.092 120 S N 0.157 115.739 115.700 -0.198 0.000 2.449 120 S HA 0.408 4.878 4.470 -0.001 0.000 0.310 120 S C -0.244 174.056 174.600 -0.501 0.000 1.096 120 S CA -0.585 57.403 58.200 -0.354 0.000 1.095 120 S CB 0.852 63.861 63.200 -0.318 0.000 1.007 120 S HN 0.198 nan 8.310 nan 0.000 0.474 121 V N 4.681 124.260 119.914 -0.559 0.000 2.326 121 V HA 0.453 4.573 4.120 -0.001 0.000 0.281 121 V C -0.877 174.955 176.094 -0.435 0.000 1.015 121 V CA -0.595 61.460 62.300 -0.408 0.000 0.823 121 V CB -0.184 31.483 31.823 -0.260 0.000 1.009 121 V HN 0.729 nan 8.190 nan 0.000 0.436 122 F N 6.451 126.378 119.950 -0.038 0.000 2.378 122 F HA 0.691 5.218 4.527 -0.000 0.000 0.325 122 F C -2.005 173.797 175.800 0.003 0.000 1.097 122 F CA -2.468 55.524 58.000 -0.014 0.000 1.079 122 F CB 1.410 40.405 39.000 -0.009 0.000 1.240 122 F HN 0.263 nan 8.300 nan 0.000 0.519 123 P HA 0.376 nan 4.420 nan 0.000 0.304 123 P C -1.478 175.907 177.300 0.141 0.000 1.365 123 P CA -0.524 62.670 63.100 0.156 0.000 0.935 123 P CB 1.958 33.735 31.700 0.128 0.000 1.091 124 L N 2.289 123.596 121.223 0.140 0.000 2.268 124 L HA 0.555 4.895 4.340 -0.001 0.000 0.289 124 L C 0.941 177.866 176.870 0.091 0.000 1.064 124 L CA -0.706 54.194 54.840 0.100 0.000 0.824 124 L CB 0.490 42.608 42.059 0.098 0.000 1.202 124 L HN 0.339 nan 8.230 nan 0.000 0.433 125 A N 5.521 128.384 122.820 0.071 0.000 2.340 125 A HA 0.682 5.002 4.320 -0.001 0.000 0.268 125 A C -2.266 175.339 177.584 0.035 0.000 1.100 125 A CA -1.269 50.805 52.037 0.062 0.000 0.803 125 A CB 0.020 19.056 19.000 0.059 0.000 1.043 125 A HN 0.452 nan 8.150 nan 0.000 0.488 126 P HA 0.329 nan 4.420 nan 0.000 0.275 126 P C 0.033 177.341 177.300 0.014 0.000 1.228 126 P CA -0.012 63.091 63.100 0.005 0.000 0.786 126 P CB 1.265 32.964 31.700 -0.003 0.000 0.927 127 S N -0.085 115.618 115.700 0.006 0.000 3.629 127 S HA 0.435 4.905 4.470 -0.001 0.000 0.319 127 S C 0.526 175.129 174.600 0.004 0.000 1.149 127 S CA 0.149 58.354 58.200 0.008 0.000 1.099 127 S CB 0.362 63.566 63.200 0.007 0.000 1.433 127 S HN 0.331 nan 8.310 nan 0.000 0.736 128 S N -0.722 114.980 115.700 0.003 0.000 2.578 128 S HA 0.376 4.845 4.470 -0.001 0.000 0.228 128 S C 0.813 175.412 174.600 -0.000 0.000 1.022 128 S CA -0.524 57.677 58.200 0.002 0.000 0.967 128 S CB -0.075 63.127 63.200 0.003 0.000 0.914 128 S HN 0.424 nan 8.310 nan 0.000 0.515 129 K N 2.586 122.986 120.400 -0.001 0.000 2.417 129 K HA 0.223 4.542 4.320 -0.001 0.000 0.196 129 K C 0.526 177.124 176.600 -0.004 0.000 1.023 129 K CA 0.438 56.724 56.287 -0.002 0.000 1.122 129 K CB 0.482 32.981 32.500 -0.002 0.000 0.850 129 K HN 0.546 nan 8.250 nan 0.000 0.521 130 S N -0.360 115.337 115.700 -0.005 0.000 2.694 130 S HA 0.109 4.579 4.470 -0.001 0.000 0.232 130 S C -0.399 174.193 174.600 -0.013 0.000 1.017 130 S CA -0.681 57.514 58.200 -0.009 0.000 1.139 130 S CB -0.021 63.173 63.200 -0.009 0.000 1.247 130 S HN 0.045 nan 8.310 nan 0.000 0.452 131 T N -1.488 113.060 114.554 -0.010 0.000 3.348 131 T HA 0.495 4.845 4.350 -0.001 0.000 0.328 131 T C -0.827 173.868 174.700 -0.008 0.000 0.913 131 T CA -0.376 61.717 62.100 -0.011 0.000 1.043 131 T CB 0.965 69.828 68.868 -0.009 0.000 1.021 131 T HN 0.168 nan 8.240 nan 0.000 0.461 132 S N 3.018 118.712 115.700 -0.008 0.000 2.415 132 S HA 0.624 5.093 4.470 -0.001 0.000 0.313 132 S C 1.476 176.073 174.600 -0.006 0.000 1.067 132 S CA 0.952 59.149 58.200 -0.006 0.000 1.099 132 S CB -0.537 62.661 63.200 -0.004 0.000 0.991 132 S HN 1.878 nan 8.310 nan 0.000 0.491 133 G N 4.843 113.640 108.800 -0.004 0.000 2.675 133 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.312 133 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.312 133 G C 0.831 175.729 174.900 -0.004 0.000 1.186 133 G CA 0.214 45.312 45.100 -0.003 0.000 0.965 133 G HN 1.462 nan 8.290 nan 0.000 0.548 134 G N 0.564 109.361 108.800 -0.005 0.000 3.337 134 G HA2 0.509 4.468 3.960 -0.001 0.000 0.246 134 G HA3 0.509 4.468 3.960 -0.001 0.000 0.246 134 G C 0.445 175.339 174.900 -0.011 0.000 1.131 134 G CA 1.422 46.520 45.100 -0.005 0.000 0.773 134 G HN 1.270 nan 8.290 nan 0.000 0.544 135 T N -0.073 114.471 114.554 -0.015 0.000 2.888 135 T HA 0.726 5.075 4.350 -0.001 0.000 0.284 135 T C -0.457 174.223 174.700 -0.032 0.000 1.017 135 T CA -0.528 61.556 62.100 -0.028 0.000 1.022 135 T CB 2.447 71.299 68.868 -0.027 0.000 1.013 135 T HN 0.344 nan 8.240 nan 0.000 0.465 136 A N 1.448 124.235 122.820 -0.054 0.000 2.375 136 A HA 0.821 5.141 4.320 -0.001 0.000 0.295 136 A C -0.204 177.321 177.584 -0.098 0.000 1.066 136 A CA -0.947 51.054 52.037 -0.060 0.000 0.722 136 A CB 0.919 19.887 19.000 -0.054 0.000 1.206 136 A HN 1.209 nan 8.150 nan 0.000 0.435 137 A N 1.985 124.762 122.820 -0.072 0.000 2.304 137 A HA 0.857 5.176 4.320 -0.001 0.000 0.301 137 A C -0.262 177.271 177.584 -0.085 0.000 1.132 137 A CA -0.203 51.785 52.037 -0.081 0.000 0.819 137 A CB 0.198 19.180 19.000 -0.029 0.000 1.094 137 A HN 1.997 nan 8.150 nan 0.000 0.492 138 L N -0.915 120.238 121.223 -0.117 0.000 2.654 138 L HA 1.079 5.418 4.340 -0.001 0.000 0.257 138 L C 0.047 176.914 176.870 -0.005 0.000 1.093 138 L CA -0.009 54.789 54.840 -0.070 0.000 0.903 138 L CB 1.080 43.060 42.059 -0.131 0.000 1.520 138 L HN 1.480 nan 8.230 nan 0.000 0.402 139 G N -1.777 107.114 108.800 0.153 0.000 2.321 139 G HA2 0.509 4.469 3.960 -0.001 0.000 0.296 139 G HA3 0.509 4.469 3.960 -0.001 0.000 0.296 139 G C -2.085 173.041 174.900 0.376 0.000 1.287 139 G CA -0.212 45.099 45.100 0.350 0.000 0.846 139 G HN 0.812 nan 8.290 nan 0.000 0.508 140 c N -0.593 118.206 118.600 0.332 0.000 2.563 140 c HA 0.787 5.357 4.570 -0.001 0.000 0.314 140 c C -0.576 173.594 174.090 0.132 0.000 1.199 140 c CA -0.525 55.903 56.329 0.165 0.000 1.564 140 c CB 0.998 43.514 42.510 0.010 0.000 2.173 140 c HN 0.787 nan 8.230 nan 0.000 0.485 141 L N 4.113 125.409 121.223 0.121 0.000 2.298 141 L HA 0.625 4.965 4.340 -0.001 0.000 0.284 141 L C -0.503 176.413 176.870 0.077 0.000 1.013 141 L CA 0.143 55.058 54.840 0.125 0.000 0.824 141 L CB 1.354 43.521 42.059 0.179 0.000 1.221 141 L HN 0.501 nan 8.230 nan 0.000 0.418 142 V N 5.729 125.636 119.914 -0.011 0.000 2.192 142 V HA 0.320 4.439 4.120 -0.001 0.000 0.264 142 V C 0.334 176.318 176.094 -0.185 0.000 1.155 142 V CA -0.619 61.578 62.300 -0.172 0.000 1.005 142 V CB 0.139 31.797 31.823 -0.275 0.000 1.201 142 V HN 0.725 nan 8.190 nan 0.000 0.468 143 K N 2.586 122.977 120.400 -0.016 0.000 2.118 143 K HA 0.316 4.636 4.320 -0.001 0.000 0.267 143 K C -0.511 176.128 176.600 0.064 0.000 0.991 143 K CA -0.375 55.957 56.287 0.075 0.000 0.916 143 K CB 0.623 33.244 32.500 0.201 0.000 1.041 143 K HN 0.593 nan 8.250 nan 0.000 0.455 144 D N 2.639 123.146 120.400 0.179 0.000 4.478 144 D HA -0.234 4.405 4.640 -0.001 0.000 0.238 144 D C -1.287 175.219 176.300 0.343 0.000 1.056 144 D CA 1.466 55.613 54.000 0.246 0.000 1.245 144 D CB -1.000 39.895 40.800 0.159 0.000 0.794 144 D HN 0.641 nan 8.370 nan 0.000 0.394 145 Y N -1.066 119.285 120.300 0.086 0.000 2.620 145 Y HA 0.684 5.233 4.550 -0.001 0.000 0.331 145 Y C -1.783 174.283 175.900 0.276 0.000 1.173 145 Y CA -1.669 56.492 58.100 0.101 0.000 1.076 145 Y CB 1.483 39.835 38.460 -0.179 0.000 1.336 145 Y HN 0.138 nan 8.280 nan 0.000 0.459 146 F N 4.641 124.677 119.950 0.144 0.000 2.615 146 F HA 0.795 5.322 4.527 -0.000 0.000 0.312 146 F C -3.158 172.759 175.800 0.196 0.000 1.119 146 F CA -2.292 55.755 58.000 0.079 0.000 0.979 146 F CB 2.877 41.887 39.000 0.016 0.000 1.266 146 F HN 0.365 nan 8.300 nan 0.000 0.444 147 P HA 0.304 nan 4.420 nan 0.000 0.309 147 P C -1.008 176.208 177.300 -0.141 0.000 1.302 147 P CA -0.393 62.345 63.100 -0.602 0.000 0.835 147 P CB 1.709 32.785 31.700 -1.039 0.000 1.324 148 E N 0.264 120.382 120.200 -0.136 0.000 2.425 148 E HA 0.157 4.507 4.350 -0.001 0.000 0.258 148 E C -1.734 174.807 176.600 -0.098 0.000 1.151 148 E CA -0.609 55.631 56.400 -0.266 0.000 0.958 148 E CB -0.315 29.129 29.700 -0.428 0.000 0.968 148 E HN 0.451 nan 8.360 nan 0.000 0.451 149 P HA 0.403 nan 4.420 nan 0.000 0.290 149 P C -1.047 176.351 177.300 0.163 0.000 1.302 149 P CA -0.585 62.509 63.100 -0.009 0.000 0.893 149 P CB 1.815 33.509 31.700 -0.011 0.000 1.272 150 V N -0.652 119.381 119.914 0.199 0.000 3.102 150 V HA 0.712 4.832 4.120 -0.001 0.000 0.312 150 V C -0.843 175.329 176.094 0.131 0.000 1.135 150 V CA -0.476 61.979 62.300 0.258 0.000 1.022 150 V CB 2.328 34.369 31.823 0.364 0.000 1.056 150 V HN 0.958 nan 8.190 nan 0.000 0.436 151 T N 1.188 115.793 114.554 0.086 0.000 2.886 151 T HA 0.811 5.160 4.350 -0.001 0.000 0.292 151 T C -1.111 173.590 174.700 0.002 0.000 1.012 151 T CA -0.565 61.561 62.100 0.043 0.000 0.982 151 T CB 1.439 70.328 68.868 0.036 0.000 1.018 151 T HN 0.578 nan 8.240 nan 0.000 0.451 152 V N 2.722 122.635 119.914 -0.002 0.000 2.815 152 V HA 0.938 5.058 4.120 -0.001 0.000 0.314 152 V C 0.290 176.362 176.094 -0.038 0.000 1.064 152 V CA -0.509 61.758 62.300 -0.055 0.000 0.952 152 V CB 1.651 33.456 31.823 -0.030 0.000 1.020 152 V HN 1.360 nan 8.190 nan 0.000 0.439 153 S N 1.559 117.175 115.700 -0.140 0.000 2.790 153 S HA 0.804 5.274 4.470 -0.001 0.000 0.292 153 S C -2.297 172.153 174.600 -0.251 0.000 1.197 153 S CA -0.735 57.439 58.200 -0.044 0.000 0.851 153 S CB 1.664 64.857 63.200 -0.012 0.000 1.217 153 S HN 0.563 nan 8.310 nan 0.000 0.526 154 W N 0.492 121.811 121.300 0.030 0.000 3.127 154 W HA 0.563 5.223 4.660 -0.001 0.000 0.330 154 W C -0.483 176.066 176.519 0.051 0.000 1.187 154 W CA -0.323 57.053 57.345 0.051 0.000 1.198 154 W CB 1.069 30.569 29.460 0.066 0.000 1.408 154 W HN 0.819 nan 8.180 nan 0.000 0.529 155 N N 1.627 120.502 118.700 0.292 0.000 2.707 155 N HA -0.241 4.499 4.740 -0.001 0.000 0.253 155 N C 0.160 175.729 175.510 0.098 0.000 0.998 155 N CA 1.817 54.972 53.050 0.176 0.000 0.751 155 N CB -1.502 37.095 38.487 0.185 0.000 0.920 155 N HN 0.604 nan 8.380 nan 0.000 0.539 156 S N -3.211 112.523 115.700 0.056 0.000 3.561 156 S HA -0.162 4.307 4.470 -0.001 0.000 0.318 156 S C 1.389 176.013 174.600 0.041 0.000 1.181 156 S CA 1.852 60.069 58.200 0.028 0.000 0.916 156 S CB -1.488 61.725 63.200 0.021 0.000 0.966 156 S HN 1.475 nan 8.310 nan 0.000 0.550 157 G N -0.498 108.343 108.800 0.068 0.000 2.339 157 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.209 157 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.209 157 G C 0.929 175.879 174.900 0.083 0.000 1.015 157 G CA 0.939 46.080 45.100 0.067 0.000 0.635 157 G HN 1.582 nan 8.290 nan 0.000 0.499 158 A N 0.786 123.657 122.820 0.086 0.000 1.873 158 A HA 0.320 4.639 4.320 -0.001 0.000 0.211 158 A C 1.512 179.153 177.584 0.094 0.000 1.218 158 A CA 1.751 53.835 52.037 0.078 0.000 0.659 158 A CB -0.875 18.169 19.000 0.074 0.000 0.853 158 A HN 1.598 nan 8.150 nan 0.000 0.466 159 L N 1.149 122.451 121.223 0.132 0.000 2.771 159 L HA 0.050 4.389 4.340 -0.001 0.000 0.278 159 L C 1.203 178.132 176.870 0.099 0.000 1.175 159 L CA 1.968 56.878 54.840 0.117 0.000 0.973 159 L CB -0.019 42.144 42.059 0.172 0.000 1.286 159 L HN 0.649 nan 8.230 nan 0.000 0.481 160 T N -0.984 113.591 114.554 0.035 0.000 3.046 160 T HA 0.149 4.499 4.350 -0.001 0.000 0.270 160 T C 0.643 175.318 174.700 -0.042 0.000 0.920 160 T CA 0.334 62.443 62.100 0.014 0.000 0.874 160 T CB -0.099 68.783 68.868 0.022 0.000 1.214 160 T HN 0.498 nan 8.240 nan 0.000 0.536 161 S N 1.018 116.689 115.700 -0.048 0.000 2.416 161 S HA 0.525 4.994 4.470 -0.001 0.000 0.287 161 S C 1.272 175.805 174.600 -0.111 0.000 1.139 161 S CA 0.582 58.740 58.200 -0.071 0.000 1.058 161 S CB -0.348 62.824 63.200 -0.046 0.000 0.967 161 S HN 1.428 nan 8.310 nan 0.000 0.495 162 G N 3.213 111.923 108.800 -0.150 0.000 2.131 162 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.201 162 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.201 162 G C -0.091 174.665 174.900 -0.240 0.000 1.000 162 G CA -0.068 44.922 45.100 -0.184 0.000 0.680 162 G HN 0.837 nan 8.290 nan 0.000 0.514 163 V N -0.291 119.468 119.914 -0.258 0.000 2.837 163 V HA 0.754 4.874 4.120 -0.001 0.000 0.310 163 V C 0.275 176.180 176.094 -0.316 0.000 1.059 163 V CA -0.483 61.684 62.300 -0.221 0.000 1.004 163 V CB 1.787 33.554 31.823 -0.093 0.000 1.045 163 V HN 0.410 nan 8.190 nan 0.000 0.465 164 H N 0.172 119.185 119.070 -0.096 0.000 3.275 164 H HA 0.312 4.868 4.556 -0.001 0.000 0.326 164 H C -0.856 174.337 175.328 -0.225 0.000 1.096 164 H CA -0.341 55.563 56.048 -0.239 0.000 1.579 164 H CB 1.251 30.805 29.762 -0.347 0.000 1.834 164 H HN 0.624 nan 8.280 nan 0.000 0.510 165 T N 4.914 119.445 114.554 -0.038 0.000 3.016 165 T HA 0.182 4.532 4.350 -0.001 0.000 0.335 165 T C 0.161 174.865 174.700 0.007 0.000 1.176 165 T CA -0.551 61.586 62.100 0.061 0.000 0.987 165 T CB -0.487 68.442 68.868 0.103 0.000 1.073 165 T HN 0.208 nan 8.240 nan 0.000 0.547 166 F N 2.925 122.938 119.950 0.106 0.000 2.633 166 F HA 0.223 4.750 4.527 -0.000 0.000 0.338 166 F C -1.603 174.237 175.800 0.068 0.000 1.206 166 F CA -1.843 56.201 58.000 0.074 0.000 1.378 166 F CB -0.510 38.522 39.000 0.054 0.000 1.116 166 F HN 0.281 nan 8.300 nan 0.000 0.615 167 P HA 0.240 nan 4.420 nan 0.000 0.276 167 P C -0.942 176.450 177.300 0.153 0.000 1.253 167 P CA -0.279 62.909 63.100 0.147 0.000 0.766 167 P CB 0.597 32.367 31.700 0.116 0.000 0.845 168 A N 3.693 126.586 122.820 0.121 0.000 2.587 168 A HA 0.124 4.444 4.320 -0.001 0.000 0.235 168 A C 0.214 177.890 177.584 0.153 0.000 1.044 168 A CA 0.432 52.560 52.037 0.150 0.000 0.754 168 A CB -0.194 18.849 19.000 0.072 0.000 0.968 168 A HN 0.408 nan 8.150 nan 0.000 0.509 169 V N 3.839 123.885 119.914 0.221 0.000 2.513 169 V HA 0.330 4.450 4.120 -0.001 0.000 0.299 169 V C -0.144 176.141 176.094 0.318 0.000 1.035 169 V CA -0.706 61.723 62.300 0.214 0.000 0.889 169 V CB 1.599 33.503 31.823 0.135 0.000 0.988 169 V HN 0.850 nan 8.190 nan 0.000 0.440 170 L N 5.593 127.002 121.223 0.309 0.000 2.319 170 L HA 0.376 4.716 4.340 -0.001 0.000 0.280 170 L C 0.302 177.213 176.870 0.069 0.000 1.099 170 L CA 0.522 55.484 54.840 0.203 0.000 0.828 170 L CB 0.762 42.927 42.059 0.176 0.000 1.150 170 L HN 0.705 nan 8.230 nan 0.000 0.442 171 Q N 2.340 122.147 119.800 0.011 0.000 2.317 171 Q HA 0.219 4.559 4.340 -0.001 0.000 0.229 171 Q C 1.336 177.317 176.000 -0.032 0.000 0.984 171 Q CA 0.205 56.009 55.803 0.002 0.000 0.911 171 Q CB 0.872 29.616 28.738 0.010 0.000 1.217 171 Q HN 0.868 nan 8.270 nan 0.000 0.501 172 S N 0.326 116.014 115.700 -0.020 0.000 2.365 172 S HA -0.245 4.224 4.470 -0.001 0.000 0.225 172 S C 1.935 176.507 174.600 -0.047 0.000 1.039 172 S CA 1.734 59.917 58.200 -0.028 0.000 1.033 172 S CB -0.685 62.503 63.200 -0.019 0.000 0.887 172 S HN 0.766 nan 8.310 nan 0.000 0.447 173 S N 1.457 117.130 115.700 -0.045 0.000 2.537 173 S HA 0.236 4.706 4.470 -0.001 0.000 0.240 173 S C 1.451 175.991 174.600 -0.100 0.000 0.981 173 S CA 0.577 58.743 58.200 -0.057 0.000 0.948 173 S CB -1.257 61.922 63.200 -0.036 0.000 0.759 173 S HN 1.714 nan 8.310 nan 0.000 0.531 174 G N 0.603 109.327 108.800 -0.127 0.000 2.291 174 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.271 174 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.271 174 G C -0.477 174.245 174.900 -0.297 0.000 1.099 174 G CA 0.181 45.153 45.100 -0.214 0.000 0.919 174 G HN 0.611 nan 8.290 nan 0.000 0.496 175 L N -0.703 120.363 121.223 -0.261 0.000 2.526 175 L HA 0.380 4.720 4.340 -0.001 0.000 0.263 175 L C -0.068 176.725 176.870 -0.128 0.000 0.943 175 L CA -1.409 53.299 54.840 -0.219 0.000 0.859 175 L CB 1.444 43.488 42.059 -0.025 0.000 1.313 175 L HN 0.129 nan 8.230 nan 0.000 0.406 176 Y N 1.427 121.807 120.300 0.133 0.000 2.550 176 Y HA 0.324 4.874 4.550 -0.001 0.000 0.343 176 Y C 0.809 176.988 175.900 0.466 0.000 1.245 176 Y CA 0.383 58.605 58.100 0.205 0.000 1.462 176 Y CB 0.927 39.327 38.460 -0.100 0.000 1.340 176 Y HN 0.498 nan 8.280 nan 0.000 0.604 177 S N 2.177 118.203 115.700 0.543 0.000 2.570 177 S HA 0.860 5.329 4.470 -0.001 0.000 0.270 177 S C -1.652 173.093 174.600 0.241 0.000 1.149 177 S CA -0.615 57.775 58.200 0.316 0.000 0.837 177 S CB 0.675 63.987 63.200 0.186 0.000 1.124 177 S HN 0.647 nan 8.310 nan 0.000 0.465 178 L N -0.006 121.300 121.223 0.138 0.000 3.042 178 L HA 0.966 5.305 4.340 -0.001 0.000 0.282 178 L C -1.264 175.666 176.870 0.100 0.000 1.032 178 L CA -0.671 54.248 54.840 0.132 0.000 1.001 178 L CB 0.905 43.070 42.059 0.177 0.000 1.587 178 L HN 0.790 nan 8.230 nan 0.000 0.368 179 S N -1.522 114.273 115.700 0.158 0.000 2.605 179 S HA 0.620 5.089 4.470 -0.001 0.000 0.279 179 S C -1.027 173.771 174.600 0.330 0.000 1.166 179 S CA -0.323 57.980 58.200 0.172 0.000 0.975 179 S CB 1.017 64.267 63.200 0.084 0.000 1.111 179 S HN 0.898 nan 8.310 nan 0.000 0.465 180 S N 2.656 118.540 115.700 0.307 0.000 2.404 180 S HA 0.576 5.045 4.470 -0.001 0.000 0.309 180 S C 0.400 175.282 174.600 0.470 0.000 1.076 180 S CA -0.416 58.024 58.200 0.400 0.000 1.095 180 S CB -0.335 63.085 63.200 0.368 0.000 0.972 180 S HN 1.219 nan 8.310 nan 0.000 0.484 181 V N 3.119 123.264 119.914 0.385 0.000 3.234 181 V HA 0.896 5.015 4.120 -0.001 0.000 0.317 181 V C 0.037 176.138 176.094 0.013 0.000 1.081 181 V CA -0.583 61.850 62.300 0.223 0.000 1.037 181 V CB 1.630 33.608 31.823 0.259 0.000 1.148 181 V HN 0.639 nan 8.190 nan 0.000 0.453 182 V N 1.895 121.694 119.914 -0.192 0.000 3.566 182 V HA 0.326 4.446 4.120 -0.001 0.000 0.254 182 V C 0.050 175.939 176.094 -0.342 0.000 0.864 182 V CA 0.399 62.481 62.300 -0.363 0.000 1.124 182 V CB 0.726 32.059 31.823 -0.817 0.000 0.884 182 V HN 1.674 nan 8.190 nan 0.000 0.504 183 T N 3.109 117.555 114.554 -0.181 0.000 2.923 183 T HA 0.438 4.788 4.350 -0.001 0.000 0.304 183 T C 0.156 174.740 174.700 -0.194 0.000 1.044 183 T CA 0.822 62.829 62.100 -0.154 0.000 1.141 183 T CB 1.106 69.932 68.868 -0.070 0.000 1.023 183 T HN 2.060 nan 8.240 nan 0.000 0.533 184 V N -0.221 119.578 119.914 -0.192 0.000 3.181 184 V HA 0.808 4.928 4.120 -0.001 0.000 0.307 184 V C -3.207 172.840 176.094 -0.078 0.000 1.310 184 V CA -3.026 59.180 62.300 -0.156 0.000 1.067 184 V CB 1.370 33.033 31.823 -0.268 0.000 1.081 184 V HN 0.680 nan 8.190 nan 0.000 0.453 185 P HA 0.282 nan 4.420 nan 0.000 0.265 185 P C 0.503 177.814 177.300 0.017 0.000 1.193 185 P CA 0.468 63.575 63.100 0.011 0.000 0.765 185 P CB 0.862 32.586 31.700 0.040 0.000 0.823 186 S N 1.196 116.902 115.700 0.009 0.000 2.395 186 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 186 S C 1.768 176.385 174.600 0.028 0.000 1.027 186 S CA 1.406 59.613 58.200 0.012 0.000 0.965 186 S CB -0.690 62.514 63.200 0.005 0.000 0.812 186 S HN 0.634 nan 8.310 nan 0.000 0.482 187 S N 2.233 117.949 115.700 0.027 0.000 2.489 187 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 187 S C 1.866 176.491 174.600 0.042 0.000 0.995 187 S CA 0.862 59.079 58.200 0.029 0.000 0.934 187 S CB -0.523 62.689 63.200 0.020 0.000 0.771 187 S HN 0.584 nan 8.310 nan 0.000 0.522 188 S N 2.450 118.189 115.700 0.065 0.000 2.414 188 S HA 0.165 4.634 4.470 -0.001 0.000 0.227 188 S C 1.556 176.230 174.600 0.124 0.000 1.022 188 S CA 0.277 58.534 58.200 0.095 0.000 0.958 188 S CB -0.977 62.318 63.200 0.159 0.000 0.797 188 S HN 0.541 nan 8.310 nan 0.000 0.493 189 L N 1.793 123.102 121.223 0.143 0.000 2.786 189 L HA 0.135 4.475 4.340 -0.001 0.000 0.250 189 L C 2.135 179.059 176.870 0.089 0.000 1.151 189 L CA 0.333 55.266 54.840 0.156 0.000 0.910 189 L CB -1.061 41.066 42.059 0.114 0.000 1.082 189 L HN 0.538 nan 8.230 nan 0.000 0.433 190 G N 0.007 108.843 108.800 0.059 0.000 2.524 190 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.210 190 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.210 190 G C 1.491 176.404 174.900 0.023 0.000 1.187 190 G CA 0.993 46.114 45.100 0.036 0.000 0.825 190 G HN 0.397 nan 8.290 nan 0.000 0.558 191 T N -2.494 112.064 114.554 0.007 0.000 2.959 191 T HA 0.259 4.609 4.350 -0.001 0.000 0.254 191 T C 0.937 175.603 174.700 -0.056 0.000 1.003 191 T CA -0.083 62.008 62.100 -0.016 0.000 0.950 191 T CB 0.296 69.154 68.868 -0.016 0.000 1.090 191 T HN 0.156 nan 8.240 nan 0.000 0.503 192 Q N 2.895 122.646 119.800 -0.083 0.000 2.361 192 Q HA 0.370 4.710 4.340 -0.001 0.000 0.276 192 Q C -0.684 175.085 176.000 -0.384 0.000 1.022 192 Q CA 0.635 56.294 55.803 -0.240 0.000 0.898 192 Q CB 0.447 29.027 28.738 -0.264 0.000 1.246 192 Q HN 0.401 nan 8.270 nan 0.000 0.410 193 T N 3.666 117.931 114.554 -0.482 0.000 2.855 193 T HA 0.611 4.960 4.350 -0.001 0.000 0.281 193 T C -1.170 173.198 174.700 -0.552 0.000 1.007 193 T CA -0.351 61.535 62.100 -0.356 0.000 1.009 193 T CB 0.509 69.291 68.868 -0.144 0.000 0.983 193 T HN 0.404 nan 8.240 nan 0.000 0.455 194 Y N 0.829 121.210 120.300 0.134 0.000 2.457 194 Y HA 0.654 5.204 4.550 -0.001 0.000 0.343 194 Y C -0.343 175.735 175.900 0.297 0.000 0.994 194 Y CA -1.422 56.829 58.100 0.252 0.000 1.031 194 Y CB 1.620 40.227 38.460 0.245 0.000 1.246 194 Y HN 0.490 nan 8.280 nan 0.000 0.449 195 I N 3.365 124.218 120.570 0.472 0.000 2.560 195 I HA 0.235 4.405 4.170 -0.001 0.000 0.283 195 I C -0.629 175.353 176.117 -0.225 0.000 1.115 195 I CA -0.743 60.635 61.300 0.129 0.000 1.066 195 I CB 1.143 39.172 38.000 0.048 0.000 1.221 195 I HN 0.758 nan 8.210 nan 0.000 0.450 196 c N 3.181 121.229 118.600 -0.921 0.000 2.644 196 c HA 0.397 4.967 4.570 -0.001 0.000 0.417 196 c C 0.604 174.317 174.090 -0.628 0.000 1.304 196 c CA -0.290 55.141 56.329 -1.497 0.000 2.035 196 c CB -0.256 41.133 42.510 -1.868 0.000 2.673 196 c HN 0.829 nan 8.230 nan 0.000 0.602 197 N N 2.029 120.451 118.700 -0.462 0.000 3.025 197 N HA 0.325 5.064 4.740 -0.001 0.000 0.315 197 N C -0.430 174.967 175.510 -0.189 0.000 1.511 197 N CA -0.400 52.505 53.050 -0.241 0.000 1.097 197 N CB 0.683 39.084 38.487 -0.144 0.000 1.395 197 N HN 0.668 nan 8.380 nan 0.000 0.511 198 V N 1.154 120.939 119.914 -0.214 0.000 2.678 198 V HA -0.165 3.955 4.120 -0.001 0.000 0.304 198 V C 0.598 176.639 176.094 -0.088 0.000 1.086 198 V CA 0.444 62.649 62.300 -0.158 0.000 1.246 198 V CB -0.304 31.410 31.823 -0.183 0.000 0.861 198 V HN 0.664 nan 8.190 nan 0.000 0.491 199 N N 2.601 121.280 118.700 -0.036 0.000 2.558 199 N HA 0.290 5.030 4.740 -0.001 0.000 0.285 199 N C -0.828 174.755 175.510 0.121 0.000 1.112 199 N CA -0.639 52.425 53.050 0.024 0.000 0.857 199 N CB 0.898 39.389 38.487 0.007 0.000 1.376 199 N HN 0.909 nan 8.380 nan 0.000 0.526 200 H N 2.582 121.665 119.070 0.022 0.000 2.467 200 H HA 0.297 4.853 4.556 -0.001 0.000 0.331 200 H C 0.280 175.628 175.328 0.034 0.000 1.120 200 H CA -0.453 55.638 56.048 0.072 0.000 1.270 200 H CB 1.406 31.240 29.762 0.120 0.000 1.466 200 H HN 0.540 nan 8.280 nan 0.000 0.504 201 K N 3.034 123.405 120.400 -0.048 0.000 2.350 201 K HA 0.102 4.422 4.320 -0.001 0.000 0.196 201 K C -1.372 175.090 176.600 -0.229 0.000 1.084 201 K CA -0.140 56.081 56.287 -0.109 0.000 0.967 201 K CB -0.264 32.206 32.500 -0.051 0.000 0.950 201 K HN 0.448 nan 8.250 nan 0.000 0.512 202 P HA -0.111 nan 4.420 nan 0.000 0.221 202 P C 0.728 177.853 177.300 -0.292 0.000 1.145 202 P CA 1.365 64.239 63.100 -0.377 0.000 0.795 202 P CB 0.138 31.539 31.700 -0.499 0.000 0.775 203 S N -3.972 111.539 115.700 -0.315 0.000 2.666 203 S HA 0.162 4.631 4.470 -0.001 0.000 0.239 203 S C 0.498 175.063 174.600 -0.059 0.000 1.031 203 S CA -0.297 57.828 58.200 -0.124 0.000 1.015 203 S CB -0.447 62.733 63.200 -0.033 0.000 0.981 203 S HN -0.068 nan 8.310 nan 0.000 0.547 204 N N 0.998 119.656 118.700 -0.069 0.000 2.878 204 N HA -0.121 4.618 4.740 -0.001 0.000 0.247 204 N C -0.654 174.857 175.510 0.002 0.000 1.021 204 N CA 1.454 54.487 53.050 -0.028 0.000 0.873 204 N CB -2.501 35.972 38.487 -0.024 0.000 1.128 204 N HN 0.619 nan 8.380 nan 0.000 0.571 205 T N 0.848 115.422 114.554 0.034 0.000 3.859 205 T HA 0.065 4.414 4.350 -0.001 0.000 0.251 205 T C 0.689 175.412 174.700 0.038 0.000 1.079 205 T CA 0.017 62.148 62.100 0.052 0.000 1.151 205 T CB -0.079 68.855 68.868 0.110 0.000 1.173 205 T HN 0.060 nan 8.240 nan 0.000 0.885 206 K N 2.883 123.287 120.400 0.008 0.000 2.150 206 K HA 0.295 4.615 4.320 -0.001 0.000 0.261 206 K C -0.122 176.460 176.600 -0.030 0.000 1.127 206 K CA -0.347 55.935 56.287 -0.008 0.000 0.989 206 K CB 0.337 32.831 32.500 -0.011 0.000 1.475 206 K HN 0.312 nan 8.250 nan 0.000 0.391 207 V N 1.834 121.719 119.914 -0.048 0.000 2.785 207 V HA 0.157 4.276 4.120 -0.001 0.000 0.300 207 V C 0.068 176.105 176.094 -0.095 0.000 1.062 207 V CA -0.476 61.778 62.300 -0.077 0.000 1.029 207 V CB 1.352 33.112 31.823 -0.106 0.000 1.024 207 V HN 0.531 nan 8.190 nan 0.000 0.477 208 D N 2.305 122.649 120.400 -0.093 0.000 2.620 208 D HA 0.532 5.172 4.640 -0.001 0.000 0.252 208 D C -0.686 175.554 176.300 -0.099 0.000 1.207 208 D CA -0.509 53.432 54.000 -0.098 0.000 0.884 208 D CB 1.752 42.513 40.800 -0.065 0.000 1.262 208 D HN 0.399 nan 8.370 nan 0.000 0.552 209 K N 1.717 122.040 120.400 -0.129 0.000 2.604 209 K HA 0.255 4.575 4.320 -0.001 0.000 0.247 209 K C -0.699 175.868 176.600 -0.055 0.000 0.956 209 K CA -0.680 55.549 56.287 -0.096 0.000 0.896 209 K CB 1.100 33.527 32.500 -0.121 0.000 1.131 209 K HN 0.109 nan 8.250 nan 0.000 0.440 210 K N 2.691 123.094 120.400 0.004 0.000 2.412 210 K HA 0.178 4.498 4.320 -0.001 0.000 0.281 210 K C -0.793 175.876 176.600 0.115 0.000 1.027 210 K CA -0.236 56.095 56.287 0.073 0.000 0.989 210 K CB 0.586 33.125 32.500 0.064 0.000 0.935 210 K HN 0.294 nan 8.250 nan 0.000 0.475 211 V N 6.174 126.214 119.914 0.210 0.000 2.259 211 V HA 0.132 4.252 4.120 -0.001 0.000 0.267 211 V C -0.384 175.833 176.094 0.205 0.000 1.051 211 V CA -0.509 61.924 62.300 0.222 0.000 0.830 211 V CB 0.625 32.647 31.823 0.333 0.000 1.080 211 V HN 0.799 nan 8.190 nan 0.000 0.467 212 E N 5.151 125.437 120.200 0.144 0.000 2.242 212 E HA 0.330 4.680 4.350 -0.001 0.000 0.275 212 E C -1.803 174.856 176.600 0.098 0.000 1.002 212 E CA -1.695 54.779 56.400 0.124 0.000 0.841 212 E CB 1.481 31.237 29.700 0.093 0.000 1.109 212 E HN 0.291 nan 8.360 nan 0.000 0.394 213 P HA -0.240 nan 4.420 nan 0.000 0.203 213 P C -0.154 177.176 177.300 0.050 0.000 0.967 213 P CA 0.973 64.111 63.100 0.064 0.000 0.946 213 P CB 0.080 31.817 31.700 0.062 0.000 0.690 214 K N 0.000 120.426 120.400 0.043 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.307 56.287 0.034 0.000 0.838 214 K CB 0.000 32.521 32.500 0.036 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543