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 3cfe_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWLRQL PGNKLEWMGY DATA SEQUENCE ISYSGRIRYN PSLKRRISIT RDTSKNQFFL QVTTEDTATY YcARSDYGNG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTS GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcSV AHPASSTTVD KKLXXEP 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 0.000 176.495 176.600 -0.175 0.000 1.382 1 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 V N 1.914 121.591 119.914 -0.396 0.000 2.530 2 V HA 0.308 4.428 4.120 0.000 0.000 0.282 2 V C 0.062 175.860 176.094 -0.494 0.000 1.048 2 V CA 0.224 62.208 62.300 -0.528 0.000 0.997 2 V CB 1.270 32.494 31.823 -0.998 0.000 0.987 2 V HN 0.141 nan 8.190 nan 0.000 0.477 3 Q N 3.657 123.306 119.800 -0.252 0.000 2.345 3 Q HA 0.671 5.011 4.340 0.000 0.000 0.275 3 Q C -1.890 174.069 176.000 -0.069 0.000 1.063 3 Q CA -0.806 54.917 55.803 -0.133 0.000 0.819 3 Q CB 2.653 31.351 28.738 -0.067 0.000 1.356 3 Q HN 0.537 nan 8.270 nan 0.000 0.418 4 L N 2.360 123.571 121.223 -0.019 0.000 2.365 4 L HA 0.506 4.846 4.340 0.000 0.000 0.273 4 L C -0.791 176.090 176.870 0.019 0.000 1.000 4 L CA -0.363 54.477 54.840 0.000 0.000 0.819 4 L CB 1.862 43.930 42.059 0.016 0.000 1.284 4 L HN 0.553 nan 8.230 nan 0.000 0.418 5 Q N 2.140 121.940 119.800 -0.001 0.000 2.289 5 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 5 Q C -1.537 174.470 176.000 0.012 0.000 1.038 5 Q CA -0.889 54.927 55.803 0.021 0.000 0.812 5 Q CB 2.857 31.610 28.738 0.026 0.000 1.300 5 Q HN 0.598 nan 8.270 nan 0.000 0.427 6 E N 1.921 122.154 120.200 0.055 0.000 2.250 6 E HA 0.678 5.028 4.350 0.000 0.000 0.269 6 E C -0.796 175.852 176.600 0.080 0.000 1.018 6 E CA -0.688 55.781 56.400 0.116 0.000 0.873 6 E CB 1.914 31.778 29.700 0.273 0.000 1.134 6 E HN 0.787 nan 8.360 nan 0.000 0.403 7 S N -0.876 114.869 115.700 0.075 0.000 2.578 7 S HA 0.778 5.248 4.470 0.000 0.000 0.272 7 S C -0.265 174.332 174.600 -0.005 0.000 1.145 7 S CA -0.291 57.922 58.200 0.023 0.000 0.835 7 S CB 1.450 64.663 63.200 0.020 0.000 1.104 7 S HN 1.255 nan 8.310 nan 0.000 0.458 8 G N 0.488 109.265 108.800 -0.038 0.000 2.341 8 G HA2 0.511 4.471 3.960 0.000 0.000 0.293 8 G HA3 0.511 4.471 3.960 0.000 0.000 0.293 8 G C -3.587 171.261 174.900 -0.086 0.000 1.298 8 G CA -0.658 44.398 45.100 -0.073 0.000 0.868 8 G HN 0.781 nan 8.290 nan 0.000 0.540 9 P HA 0.392 nan 4.420 nan 0.000 0.276 9 P C 0.917 178.156 177.300 -0.102 0.000 1.230 9 P CA 0.457 63.501 63.100 -0.093 0.000 0.776 9 P CB 1.253 32.899 31.700 -0.090 0.000 0.888 10 G N 1.419 110.167 108.800 -0.087 0.000 2.777 10 G HA2 0.161 4.121 3.960 0.000 0.000 0.211 10 G HA3 0.161 4.121 3.960 0.000 0.000 0.211 10 G C -0.147 174.709 174.900 -0.073 0.000 1.149 10 G CA 0.319 45.370 45.100 -0.082 0.000 0.785 10 G HN 0.434 nan 8.290 nan 0.000 0.536 11 L N 0.621 121.806 121.223 -0.062 0.000 2.386 11 L HA 0.797 5.137 4.340 0.000 0.000 0.271 11 L C -1.281 175.579 176.870 -0.017 0.000 0.993 11 L CA -1.224 53.600 54.840 -0.026 0.000 0.819 11 L CB 2.523 44.577 42.059 -0.008 0.000 1.294 11 L HN -0.156 nan 8.230 nan 0.000 0.414 12 V N 4.190 124.107 119.914 0.005 0.000 2.817 12 V HA 0.432 4.552 4.120 0.000 0.000 0.303 12 V C -0.606 175.498 176.094 0.016 0.000 1.151 12 V CA -0.981 61.312 62.300 -0.011 0.000 0.929 12 V CB 2.272 34.065 31.823 -0.051 0.000 1.030 12 V HN 0.702 nan 8.190 nan 0.000 0.427 13 K N 4.520 124.926 120.400 0.010 0.000 2.249 13 K HA 0.422 4.742 4.320 0.000 0.000 0.280 13 K C -2.592 174.011 176.600 0.004 0.000 1.033 13 K CA -1.543 54.755 56.287 0.017 0.000 0.946 13 K CB 0.879 33.385 32.500 0.011 0.000 1.005 13 K HN 0.341 nan 8.250 nan 0.000 0.469 14 P HA -0.154 nan 4.420 nan 0.000 0.264 14 P C 0.294 177.590 177.300 -0.007 0.000 1.179 14 P CA 0.776 63.878 63.100 0.004 0.000 0.763 14 P CB 0.765 32.469 31.700 0.006 0.000 0.806 15 S N 0.125 115.818 115.700 -0.012 0.000 2.154 15 S HA -0.188 4.282 4.470 0.000 0.000 0.247 15 S C 0.347 174.931 174.600 -0.026 0.000 1.170 15 S CA 1.049 59.239 58.200 -0.017 0.000 1.419 15 S CB -1.665 61.527 63.200 -0.014 0.000 1.768 15 S HN 0.634 nan 8.310 nan 0.000 0.587 16 Q N 1.584 121.366 119.800 -0.029 0.000 2.237 16 Q HA 0.586 4.926 4.340 0.000 0.000 0.219 16 Q C 0.344 176.311 176.000 -0.056 0.000 0.999 16 Q CA 0.128 55.907 55.803 -0.041 0.000 0.959 16 Q CB 1.194 29.909 28.738 -0.039 0.000 1.173 16 Q HN 0.618 nan 8.270 nan 0.000 0.527 17 S N 0.033 115.691 115.700 -0.070 0.000 2.654 17 S HA 0.609 5.079 4.470 0.000 0.000 0.283 17 S C -0.683 173.845 174.600 -0.120 0.000 1.180 17 S CA -0.951 57.192 58.200 -0.094 0.000 1.021 17 S CB 0.832 63.976 63.200 -0.095 0.000 1.018 17 S HN 0.568 nan 8.310 nan 0.000 0.532 18 L N 1.579 122.705 121.223 -0.161 0.000 2.313 18 L HA 0.644 4.984 4.340 0.000 0.000 0.283 18 L C -0.899 175.814 176.870 -0.261 0.000 1.013 18 L CA -0.220 54.487 54.840 -0.222 0.000 0.816 18 L CB 1.791 43.676 42.059 -0.290 0.000 1.236 18 L HN 0.789 nan 8.230 nan 0.000 0.419 19 S N 5.622 121.176 115.700 -0.243 0.000 2.478 19 S HA 0.705 5.176 4.470 0.000 0.000 0.312 19 S C -0.640 173.808 174.600 -0.254 0.000 1.094 19 S CA -0.473 57.587 58.200 -0.233 0.000 1.081 19 S CB 1.360 64.458 63.200 -0.170 0.000 1.007 19 S HN 0.503 nan 8.310 nan 0.000 0.475 20 L N 2.116 123.147 121.223 -0.321 0.000 2.333 20 L HA 0.682 5.022 4.340 0.000 0.000 0.263 20 L C -0.345 176.493 176.870 -0.053 0.000 1.014 20 L CA -0.676 53.997 54.840 -0.278 0.000 0.820 20 L CB 2.576 44.317 42.059 -0.531 0.000 1.352 20 L HN 0.473 nan 8.230 nan 0.000 0.421 21 T N -0.117 114.503 114.554 0.110 0.000 2.841 21 T HA 0.313 4.663 4.350 0.000 0.000 0.283 21 T C -1.094 173.706 174.700 0.166 0.000 1.000 21 T CA -0.372 61.867 62.100 0.232 0.000 0.977 21 T CB 1.724 70.743 68.868 0.252 0.000 0.979 21 T HN 0.571 nan 8.240 nan 0.000 0.446 22 c N 2.887 121.433 118.600 -0.089 0.000 2.355 22 c HA 0.741 5.311 4.570 0.000 0.000 0.332 22 c C 0.235 174.136 174.090 -0.315 0.000 1.255 22 c CA -0.112 55.991 56.329 -0.376 0.000 1.792 22 c CB -0.029 41.767 42.510 -1.191 0.000 2.300 22 c HN 0.922 nan 8.230 nan 0.000 0.515 23 T N 5.250 119.718 114.554 -0.143 0.000 2.809 23 T HA 0.420 4.770 4.350 0.000 0.000 0.296 23 T C -0.364 174.319 174.700 -0.028 0.000 1.015 23 T CA -0.202 61.857 62.100 -0.067 0.000 0.954 23 T CB 0.967 69.820 68.868 -0.025 0.000 0.950 23 T HN 0.577 nan 8.240 nan 0.000 0.450 24 V N 4.621 124.542 119.914 0.012 0.000 2.567 24 V HA 0.719 4.839 4.120 0.000 0.000 0.289 24 V C 0.603 176.705 176.094 0.012 0.000 1.049 24 V CA -0.595 61.724 62.300 0.031 0.000 0.969 24 V CB 1.483 33.355 31.823 0.082 0.000 0.995 24 V HN 1.071 nan 8.190 nan 0.000 0.471 25 T N -0.025 114.525 114.554 -0.007 0.000 2.916 25 T HA 0.675 5.025 4.350 0.000 0.000 0.305 25 T C 0.500 175.187 174.700 -0.022 0.000 1.119 25 T CA 0.050 62.144 62.100 -0.011 0.000 1.008 25 T CB 1.759 70.617 68.868 -0.017 0.000 1.129 25 T HN 1.691 nan 8.240 nan 0.000 0.480 26 G N 0.175 108.972 108.800 -0.005 0.000 2.175 26 G HA2 -0.166 3.794 3.960 0.000 0.000 0.244 26 G HA3 -0.166 3.794 3.960 0.000 0.000 0.244 26 G C -0.295 174.657 174.900 0.087 0.000 0.982 26 G CA 0.309 45.410 45.100 0.002 0.000 0.641 26 G HN 1.377 nan 8.290 nan 0.000 0.527 27 Y N 0.158 120.409 120.300 -0.082 0.000 2.465 27 Y HA 0.523 5.073 4.550 0.000 0.000 0.323 27 Y C -0.205 175.669 175.900 -0.044 0.000 1.191 27 Y CA -0.271 57.787 58.100 -0.070 0.000 1.082 27 Y CB 1.271 39.662 38.460 -0.115 0.000 1.334 27 Y HN 0.587 nan 8.280 nan 0.000 0.449 28 S N 5.387 120.809 115.700 -0.464 0.000 2.545 28 S HA 0.263 4.733 4.470 0.000 0.000 0.275 28 S C 1.154 175.697 174.600 -0.097 0.000 1.299 28 S CA -0.250 57.810 58.200 -0.233 0.000 1.048 28 S CB 0.209 63.262 63.200 -0.245 0.000 0.938 28 S HN 0.753 nan 8.310 nan 0.000 0.496 29 I N 2.419 123.002 120.570 0.021 0.000 3.444 29 I HA 0.114 4.284 4.170 0.000 0.000 0.287 29 I C 1.130 177.289 176.117 0.071 0.000 1.302 29 I CA 0.613 61.955 61.300 0.070 0.000 1.368 29 I CB -0.467 37.548 38.000 0.026 0.000 1.048 29 I HN 0.514 nan 8.210 nan 0.000 0.487 30 T N -0.111 114.466 114.554 0.037 0.000 3.037 30 T HA 0.094 4.444 4.350 0.000 0.000 0.252 30 T C 1.957 176.701 174.700 0.073 0.000 1.073 30 T CA 0.869 63.012 62.100 0.071 0.000 1.091 30 T CB 0.209 69.090 68.868 0.022 0.000 0.935 30 T HN 0.397 nan 8.240 nan 0.000 0.488 31 S N 0.953 116.626 115.700 -0.044 0.000 2.345 31 S HA 0.006 4.476 4.470 0.000 0.000 0.220 31 S C 0.686 175.163 174.600 -0.206 0.000 1.031 31 S CA 0.972 59.093 58.200 -0.133 0.000 0.996 31 S CB 0.028 63.053 63.200 -0.292 0.000 0.882 31 S HN 0.502 nan 8.310 nan 0.000 0.445 32 D N -2.749 117.630 120.400 -0.034 0.000 2.755 32 D HA 0.409 5.049 4.640 0.000 0.000 0.277 32 D C -1.673 174.746 176.300 0.198 0.000 1.261 32 D CA -0.468 53.362 54.000 -0.284 0.000 0.759 32 D CB 0.481 41.168 40.800 -0.190 0.000 1.279 32 D HN 0.032 nan 8.370 nan 0.000 0.420 33 Y N -2.015 118.299 120.300 0.023 0.000 2.503 33 Y HA 0.059 4.609 4.550 0.000 0.000 0.156 33 Y C 0.104 175.995 175.900 -0.015 0.000 1.697 33 Y CA 0.456 58.577 58.100 0.035 0.000 1.422 33 Y CB -1.235 37.190 38.460 -0.057 0.000 2.067 33 Y HN 0.547 nan 8.280 nan 0.000 0.255 34 A N 0.693 123.538 122.820 0.043 0.000 2.616 34 A HA 0.968 5.288 4.320 0.000 0.000 0.253 34 A C -0.605 176.851 177.584 -0.213 0.000 1.239 34 A CA -0.241 51.648 52.037 -0.246 0.000 0.914 34 A CB 1.678 20.384 19.000 -0.491 0.000 1.454 34 A HN 0.785 nan 8.150 nan 0.000 0.460 35 N N -2.394 116.156 118.700 -0.250 0.000 4.107 35 N HA 0.120 4.860 4.740 0.000 0.000 0.213 35 N C -2.294 173.153 175.510 -0.104 0.000 1.216 35 N CA -0.206 52.859 53.050 0.024 0.000 0.925 35 N CB 0.573 39.170 38.487 0.183 0.000 1.541 35 N HN 0.665 nan 8.380 nan 0.000 0.524 36 W N 1.575 122.955 121.300 0.135 0.000 2.529 36 W HA 0.683 5.343 4.660 0.000 0.000 0.321 36 W C -0.456 176.060 176.519 -0.005 0.000 1.047 36 W CA -0.461 56.951 57.345 0.110 0.000 1.216 36 W CB 1.141 30.667 29.460 0.109 0.000 1.357 36 W HN 0.299 nan 8.180 nan 0.000 0.489 37 L N 3.096 124.561 121.223 0.403 0.000 2.341 37 L HA 0.743 5.083 4.340 0.000 0.000 0.254 37 L C -0.300 176.756 176.870 0.311 0.000 1.040 37 L CA -1.332 53.693 54.840 0.308 0.000 0.837 37 L CB 1.815 44.081 42.059 0.346 0.000 1.425 37 L HN 0.468 nan 8.230 nan 0.000 0.414 38 R N 0.216 120.814 120.500 0.163 0.000 2.710 38 R HA 0.692 5.032 4.340 0.000 0.000 0.270 38 R C -1.639 174.695 176.300 0.057 0.000 1.021 38 R CA -0.909 55.171 56.100 -0.034 0.000 0.889 38 R CB 1.932 31.887 30.300 -0.576 0.000 1.243 38 R HN 0.631 nan 8.270 nan 0.000 0.464 39 Q N 2.320 122.150 119.800 0.050 0.000 2.310 39 Q HA 0.416 4.756 4.340 0.000 0.000 0.270 39 Q C -1.551 174.465 176.000 0.025 0.000 1.025 39 Q CA -0.759 55.103 55.803 0.098 0.000 0.772 39 Q CB 1.720 30.586 28.738 0.213 0.000 1.253 39 Q HN 0.619 nan 8.270 nan 0.000 0.450 40 L N 4.839 126.076 121.223 0.024 0.000 2.375 40 L HA 0.594 4.934 4.340 0.000 0.000 0.268 40 L C -2.051 174.843 176.870 0.041 0.000 1.058 40 L CA -2.149 52.703 54.840 0.019 0.000 0.803 40 L CB 0.673 42.744 42.059 0.020 0.000 1.212 40 L HN 0.601 nan 8.230 nan 0.000 0.451 41 P HA -0.046 nan 4.420 nan 0.000 0.265 41 P C 0.679 178.005 177.300 0.044 0.000 1.167 41 P CA 1.213 64.343 63.100 0.050 0.000 0.760 41 P CB 0.318 32.050 31.700 0.053 0.000 0.783 42 G N 2.324 111.149 108.800 0.043 0.000 2.143 42 G HA2 -0.346 3.614 3.960 0.000 0.000 0.249 42 G HA3 -0.346 3.614 3.960 0.000 0.000 0.249 42 G C 0.600 175.522 174.900 0.037 0.000 0.981 42 G CA 0.308 45.431 45.100 0.038 0.000 0.665 42 G HN 0.757 nan 8.290 nan 0.000 0.528 43 N N -1.224 117.501 118.700 0.043 0.000 2.741 43 N HA -0.173 4.567 4.740 0.000 0.000 0.251 43 N C 0.163 175.699 175.510 0.044 0.000 1.112 43 N CA 1.318 54.394 53.050 0.044 0.000 0.750 43 N CB -0.359 38.148 38.487 0.033 0.000 1.119 43 N HN 0.638 nan 8.380 nan 0.000 0.561 44 K N 1.247 121.675 120.400 0.047 0.000 2.292 44 K HA 0.202 4.522 4.320 0.000 0.000 0.290 44 K C -0.332 176.306 176.600 0.064 0.000 1.083 44 K CA -0.317 56.000 56.287 0.050 0.000 0.918 44 K CB 0.951 33.479 32.500 0.045 0.000 1.089 44 K HN 0.047 nan 8.250 nan 0.000 0.473 45 L N 3.578 124.846 121.223 0.075 0.000 2.265 45 L HA 0.174 4.514 4.340 0.000 0.000 0.288 45 L C -0.276 176.675 176.870 0.134 0.000 1.058 45 L CA 0.242 55.145 54.840 0.105 0.000 0.809 45 L CB 0.786 42.902 42.059 0.095 0.000 1.179 45 L HN 0.592 nan 8.230 nan 0.000 0.429 46 E N 4.676 124.967 120.200 0.152 0.000 2.224 46 E HA 0.166 4.516 4.350 0.000 0.000 0.265 46 E C -1.694 175.059 176.600 0.256 0.000 0.878 46 E CA -0.833 55.675 56.400 0.180 0.000 0.759 46 E CB 0.836 30.606 29.700 0.117 0.000 1.164 46 E HN 0.616 nan 8.360 nan 0.000 0.414 47 W N 6.256 127.625 121.300 0.115 0.000 2.218 47 W HA 0.222 4.882 4.660 0.000 0.000 0.326 47 W C 0.118 176.727 176.519 0.149 0.000 1.276 47 W CA -0.089 57.338 57.345 0.137 0.000 1.210 47 W CB 0.902 30.432 29.460 0.118 0.000 1.143 47 W HN 0.714 nan 8.180 nan 0.000 0.563 48 M N 4.073 123.343 119.600 -0.550 0.000 2.800 48 M HA 0.389 4.869 4.480 0.000 0.000 0.257 48 M C 0.865 176.565 176.300 -0.999 0.000 1.309 48 M CA 0.879 55.873 55.300 -0.511 0.000 1.202 48 M CB 0.466 32.989 32.600 -0.128 0.000 1.273 48 M HN 0.549 nan 8.290 nan 0.000 0.528 49 G N -0.473 107.486 108.800 -1.402 0.000 2.349 49 G HA2 0.444 4.404 3.960 0.000 0.000 0.294 49 G HA3 0.444 4.404 3.960 0.000 0.000 0.294 49 G C -2.315 172.437 174.900 -0.246 0.000 1.380 49 G CA -0.736 43.771 45.100 -0.989 0.000 0.811 49 G HN 0.198 nan 8.290 nan 0.000 0.519 50 Y N -1.489 118.873 120.300 0.103 0.000 2.677 50 Y HA 0.883 5.433 4.550 0.000 0.000 0.334 50 Y C -1.207 174.698 175.900 0.008 0.000 1.154 50 Y CA -2.564 55.605 58.100 0.115 0.000 1.070 50 Y CB 1.572 40.168 38.460 0.227 0.000 1.294 50 Y HN 0.811 nan 8.280 nan 0.000 0.475 51 I N 2.461 123.185 120.570 0.257 0.000 2.512 51 I HA 0.516 4.686 4.170 0.000 0.000 0.287 51 I C -0.308 175.708 176.117 -0.167 0.000 1.069 51 I CA -0.487 60.859 61.300 0.077 0.000 1.056 51 I CB 1.663 39.679 38.000 0.027 0.000 1.229 51 I HN 0.972 nan 8.210 nan 0.000 0.429 52 S N 5.373 120.886 115.700 -0.312 0.000 2.617 52 S HA 0.076 4.546 4.470 0.000 0.000 0.259 52 S C 1.115 175.450 174.600 -0.442 0.000 1.301 52 S CA 0.261 58.063 58.200 -0.664 0.000 0.984 52 S CB 0.445 62.944 63.200 -1.169 0.000 0.954 52 S HN 0.743 nan 8.310 nan 0.000 0.572 53 Y N -0.157 119.951 120.300 -0.319 0.000 2.403 53 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 53 Y C 1.943 177.764 175.900 -0.132 0.000 1.143 53 Y CA 0.811 58.811 58.100 -0.166 0.000 1.257 53 Y CB -1.074 37.327 38.460 -0.099 0.000 0.984 53 Y HN 0.621 nan 8.280 nan 0.000 0.550 54 S N -0.994 114.154 115.700 -0.920 0.000 2.556 54 S HA 0.438 4.908 4.470 0.000 0.000 0.216 54 S C 1.650 176.075 174.600 -0.292 0.000 0.970 54 S CA 0.049 57.925 58.200 -0.539 0.000 0.912 54 S CB -0.157 62.633 63.200 -0.683 0.000 0.790 54 S HN 1.018 nan 8.310 nan 0.000 0.504 55 G N 1.678 110.316 108.800 -0.269 0.000 2.157 55 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 55 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 55 G C 0.089 174.920 174.900 -0.116 0.000 0.979 55 G CA -0.319 44.698 45.100 -0.138 0.000 0.650 55 G HN 0.513 nan 8.290 nan 0.000 0.529 56 R N -0.207 120.186 120.500 -0.179 0.000 2.491 56 R HA 0.569 4.909 4.340 0.000 0.000 0.283 56 R C 0.255 176.573 176.300 0.030 0.000 1.072 56 R CA 0.216 56.277 56.100 -0.066 0.000 1.048 56 R CB 0.623 30.897 30.300 -0.043 0.000 0.983 56 R HN 0.367 nan 8.270 nan 0.000 0.450 57 I N 2.876 123.444 120.570 -0.003 0.000 2.608 57 I HA 0.467 4.637 4.170 0.000 0.000 0.295 57 I C -0.129 175.781 176.117 -0.345 0.000 1.049 57 I CA -0.956 60.263 61.300 -0.136 0.000 1.063 57 I CB 1.867 39.734 38.000 -0.222 0.000 1.248 57 I HN 0.294 nan 8.210 nan 0.000 0.424 58 R N 4.620 124.747 120.500 -0.622 0.000 2.584 58 R HA 0.503 4.843 4.340 0.000 0.000 0.276 58 R C -1.863 174.104 176.300 -0.555 0.000 1.046 58 R CA -0.924 54.825 56.100 -0.586 0.000 0.906 58 R CB 2.129 32.084 30.300 -0.574 0.000 1.215 58 R HN 0.400 nan 8.270 nan 0.000 0.449 59 Y N 0.086 120.354 120.300 -0.054 0.000 2.562 59 Y HA 0.356 4.906 4.550 0.000 0.000 0.343 59 Y C 0.840 176.759 175.900 0.032 0.000 1.025 59 Y CA -1.331 56.697 58.100 -0.120 0.000 1.082 59 Y CB 1.137 39.553 38.460 -0.073 0.000 1.264 59 Y HN 0.385 nan 8.280 nan 0.000 0.478 60 N N 2.971 121.759 118.700 0.146 0.000 2.475 60 N HA 0.096 4.836 4.740 0.000 0.000 0.267 60 N C -2.010 173.602 175.510 0.170 0.000 1.169 60 N CA -1.462 51.736 53.050 0.247 0.000 0.947 60 N CB 1.366 39.964 38.487 0.185 0.000 1.061 60 N HN 0.285 nan 8.380 nan 0.000 0.466 61 P HA -0.166 nan 4.420 nan 0.000 0.216 61 P C 1.349 178.698 177.300 0.081 0.000 1.153 61 P CA 1.527 64.696 63.100 0.115 0.000 0.858 61 P CB -0.026 31.734 31.700 0.101 0.000 0.789 62 S N -1.019 114.729 115.700 0.081 0.000 2.423 62 S HA -0.150 4.320 4.470 0.000 0.000 0.238 62 S C 1.655 176.275 174.600 0.033 0.000 1.028 62 S CA 1.265 59.499 58.200 0.057 0.000 1.000 62 S CB -1.309 61.931 63.200 0.066 0.000 0.797 62 S HN 0.142 nan 8.310 nan 0.000 0.487 63 L N 0.606 121.844 121.223 0.025 0.000 2.858 63 L HA 0.278 4.618 4.340 0.000 0.000 0.251 63 L C 2.107 178.933 176.870 -0.074 0.000 1.149 63 L CA 0.203 55.028 54.840 -0.025 0.000 0.955 63 L CB 0.029 42.063 42.059 -0.042 0.000 1.289 63 L HN 0.440 nan 8.230 nan 0.000 0.542 64 K N 0.207 120.592 120.400 -0.025 0.000 2.439 64 K HA -0.078 4.242 4.320 0.000 0.000 0.197 64 K C 1.681 178.244 176.600 -0.061 0.000 1.041 64 K CA 0.617 56.882 56.287 -0.036 0.000 0.970 64 K CB 0.019 32.581 32.500 0.103 0.000 0.773 64 K HN 0.207 nan 8.250 nan 0.000 0.479 65 R N 0.738 121.211 120.500 -0.045 0.000 2.148 65 R HA 0.020 4.360 4.340 0.000 0.000 0.223 65 R C 1.275 177.528 176.300 -0.079 0.000 1.088 65 R CA 1.250 57.325 56.100 -0.043 0.000 0.985 65 R CB 0.076 30.363 30.300 -0.022 0.000 0.880 65 R HN 0.242 nan 8.270 nan 0.000 0.451 66 R N -0.883 119.547 120.500 -0.116 0.000 2.509 66 R HA 0.325 4.665 4.340 0.000 0.000 0.297 66 R C -0.012 176.174 176.300 -0.190 0.000 0.951 66 R CA -0.107 55.919 56.100 -0.123 0.000 1.103 66 R CB 0.959 31.206 30.300 -0.088 0.000 1.283 66 R HN 0.068 nan 8.270 nan 0.000 0.534 67 I N 0.518 120.896 120.570 -0.319 0.000 2.562 67 I HA 0.415 4.585 4.170 0.000 0.000 0.301 67 I C -1.007 174.758 176.117 -0.587 0.000 1.003 67 I CA -0.741 60.291 61.300 -0.446 0.000 1.127 67 I CB 2.030 39.701 38.000 -0.548 0.000 1.304 67 I HN -0.006 nan 8.210 nan 0.000 0.446 68 S N 7.590 123.086 115.700 -0.341 0.000 2.668 68 S HA 0.567 5.037 4.470 0.000 0.000 0.277 68 S C -1.136 173.523 174.600 0.098 0.000 1.170 68 S CA -0.629 57.508 58.200 -0.104 0.000 0.994 68 S CB 0.859 64.037 63.200 -0.035 0.000 1.051 68 S HN 0.471 nan 8.310 nan 0.000 0.484 69 I N 4.584 125.373 120.570 0.364 0.000 2.377 69 I HA 0.515 4.685 4.170 0.000 0.000 0.293 69 I C 0.461 176.787 176.117 0.347 0.000 0.987 69 I CA -0.361 61.182 61.300 0.406 0.000 1.185 69 I CB 2.199 40.507 38.000 0.513 0.000 1.341 69 I HN 0.811 nan 8.210 nan 0.000 0.455 70 T N 3.278 118.062 114.554 0.383 0.000 2.864 70 T HA 0.743 5.093 4.350 0.000 0.000 0.289 70 T C -0.598 174.357 174.700 0.425 0.000 1.082 70 T CA -1.049 61.263 62.100 0.354 0.000 1.009 70 T CB 2.362 71.422 68.868 0.319 0.000 1.234 70 T HN 0.738 nan 8.240 nan 0.000 0.526 71 R N -0.011 120.696 120.500 0.346 0.000 2.799 71 R HA 0.660 5.000 4.340 0.000 0.000 0.270 71 R C -2.220 174.252 176.300 0.287 0.000 1.010 71 R CA -0.710 55.532 56.100 0.237 0.000 0.916 71 R CB 1.921 32.298 30.300 0.130 0.000 1.228 71 R HN 0.683 nan 8.270 nan 0.000 0.469 72 D N 1.536 122.048 120.400 0.188 0.000 2.358 72 D HA 0.104 4.744 4.640 0.000 0.000 0.253 72 D C 0.384 176.748 176.300 0.107 0.000 1.288 72 D CA -0.342 53.789 54.000 0.218 0.000 0.950 72 D CB 1.784 42.814 40.800 0.383 0.000 1.197 72 D HN 0.655 nan 8.370 nan 0.000 0.550 73 T N -0.202 114.402 114.554 0.083 0.000 3.118 73 T HA -0.044 4.306 4.350 0.000 0.000 0.260 73 T C 1.664 176.390 174.700 0.043 0.000 1.139 73 T CA 0.747 62.877 62.100 0.050 0.000 1.085 73 T CB 0.257 69.148 68.868 0.039 0.000 0.934 73 T HN 0.127 nan 8.240 nan 0.000 0.518 74 S N 1.513 117.247 115.700 0.057 0.000 2.357 74 S HA 0.023 4.493 4.470 0.000 0.000 0.221 74 S C 1.866 176.493 174.600 0.044 0.000 1.031 74 S CA 0.814 59.042 58.200 0.047 0.000 0.982 74 S CB -0.163 63.070 63.200 0.056 0.000 0.853 74 S HN 0.610 nan 8.310 nan 0.000 0.458 75 K N 0.688 121.125 120.400 0.063 0.000 2.393 75 K HA 0.200 4.520 4.320 0.000 0.000 0.193 75 K C 0.280 176.902 176.600 0.036 0.000 1.026 75 K CA 0.170 56.492 56.287 0.058 0.000 1.064 75 K CB 0.030 32.588 32.500 0.097 0.000 0.833 75 K HN 0.319 nan 8.250 nan 0.000 0.521 76 N N 2.339 121.057 118.700 0.030 0.000 2.727 76 N HA -0.186 4.554 4.740 0.000 0.000 0.251 76 N C -1.430 174.085 175.510 0.008 0.000 1.040 76 N CA 0.702 53.764 53.050 0.021 0.000 0.712 76 N CB -0.742 37.754 38.487 0.015 0.000 0.912 76 N HN 0.305 nan 8.380 nan 0.000 0.545 77 Q N -0.039 119.734 119.800 -0.046 0.000 2.413 77 Q HA 0.664 5.004 4.340 0.000 0.000 0.276 77 Q C -0.615 175.188 176.000 -0.328 0.000 1.099 77 Q CA -0.949 54.726 55.803 -0.213 0.000 0.814 77 Q CB 1.516 30.058 28.738 -0.326 0.000 1.379 77 Q HN 0.312 nan 8.270 nan 0.000 0.436 78 F N -0.955 118.653 119.950 -0.571 0.000 2.603 78 F HA 0.835 5.362 4.527 0.000 0.000 0.317 78 F C -1.553 174.020 175.800 -0.379 0.000 1.066 78 F CA -1.278 56.408 58.000 -0.524 0.000 0.941 78 F CB 1.032 39.946 39.000 -0.144 0.000 1.291 78 F HN 0.322 nan 8.300 nan 0.000 0.472 79 F N 1.905 122.115 119.950 0.434 0.000 2.576 79 F HA 0.713 5.240 4.527 0.000 0.000 0.313 79 F C -1.034 174.907 175.800 0.235 0.000 1.078 79 F CA -1.056 57.100 58.000 0.259 0.000 0.921 79 F CB 2.045 41.112 39.000 0.112 0.000 1.232 79 F HN 0.639 nan 8.300 nan 0.000 0.459 80 L N 2.093 123.256 121.223 -0.101 0.000 2.342 80 L HA 0.694 5.034 4.340 0.000 0.000 0.271 80 L C -1.079 175.614 176.870 -0.296 0.000 1.008 80 L CA -0.292 54.265 54.840 -0.471 0.000 0.818 80 L CB 1.958 43.164 42.059 -1.422 0.000 1.296 80 L HN 0.766 nan 8.230 nan 0.000 0.427 81 Q N 3.311 122.981 119.800 -0.217 0.000 2.345 81 Q HA 0.818 5.158 4.340 0.000 0.000 0.275 81 Q C -2.034 173.849 176.000 -0.195 0.000 1.063 81 Q CA -0.710 54.977 55.803 -0.194 0.000 0.819 81 Q CB 2.536 31.198 28.738 -0.126 0.000 1.356 81 Q HN 0.825 nan 8.270 nan 0.000 0.418 82 V N -0.898 118.999 119.914 -0.028 0.000 2.963 82 V HA 0.606 4.726 4.120 0.000 0.000 0.272 82 V C -0.728 175.366 176.094 0.001 0.000 1.559 82 V CA -0.190 62.102 62.300 -0.014 0.000 0.959 82 V CB 0.802 32.611 31.823 -0.022 0.000 1.202 82 V HN 0.925 nan 8.190 nan 0.000 0.447 83 T N -0.431 114.131 114.554 0.013 0.000 2.889 83 T HA 0.592 4.942 4.350 0.000 0.000 0.278 83 T C 1.342 176.063 174.700 0.034 0.000 0.995 83 T CA 0.205 62.316 62.100 0.019 0.000 0.966 83 T CB 1.368 70.246 68.868 0.017 0.000 1.237 83 T HN 1.792 nan 8.240 nan 0.000 0.591 84 T N -1.727 112.849 114.554 0.037 0.000 2.951 84 T HA -0.023 4.327 4.350 0.000 0.000 0.268 84 T C 1.503 176.237 174.700 0.057 0.000 1.073 84 T CA 1.148 63.279 62.100 0.052 0.000 1.134 84 T CB -0.756 68.140 68.868 0.047 0.000 0.884 84 T HN 0.736 nan 8.240 nan 0.000 0.479 85 E N 1.475 121.703 120.200 0.046 0.000 2.273 85 E HA -0.150 4.200 4.350 0.000 0.000 0.198 85 E C 1.417 178.054 176.600 0.062 0.000 1.002 85 E CA 1.237 57.666 56.400 0.048 0.000 0.828 85 E CB -0.164 29.558 29.700 0.037 0.000 0.747 85 E HN 0.601 nan 8.360 nan 0.000 0.491 86 D N 0.495 120.939 120.400 0.074 0.000 2.349 86 D HA -0.022 4.618 4.640 0.000 0.000 0.224 86 D C -0.091 176.314 176.300 0.174 0.000 1.029 86 D CA 0.427 54.497 54.000 0.117 0.000 0.879 86 D CB 0.143 41.005 40.800 0.103 0.000 0.906 86 D HN 0.032 nan 8.370 nan 0.000 0.528 87 T N 1.537 116.169 114.554 0.130 0.000 2.784 87 T HA 0.421 4.771 4.350 0.000 0.000 0.291 87 T C 0.266 175.042 174.700 0.126 0.000 0.942 87 T CA -0.095 62.093 62.100 0.146 0.000 1.161 87 T CB 1.122 70.061 68.868 0.117 0.000 0.885 87 T HN 0.116 nan 8.240 nan 0.000 0.534 88 A N 3.208 126.129 122.820 0.170 0.000 2.511 88 A HA 0.704 5.024 4.320 0.000 0.000 0.293 88 A C -0.416 177.204 177.584 0.061 0.000 1.098 88 A CA -1.075 50.975 52.037 0.022 0.000 0.643 88 A CB 0.902 19.776 19.000 -0.210 0.000 1.302 88 A HN 0.546 nan 8.150 nan 0.000 0.446 89 T N 1.332 115.869 114.554 -0.029 0.000 2.744 89 T HA 0.570 4.920 4.350 0.000 0.000 0.291 89 T C -1.113 173.513 174.700 -0.124 0.000 0.957 89 T CA 0.392 62.479 62.100 -0.022 0.000 1.002 89 T CB -0.018 68.802 68.868 -0.080 0.000 0.919 89 T HN 0.328 nan 8.240 nan 0.000 0.468 90 Y N 1.822 122.078 120.300 -0.073 0.000 2.334 90 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 90 Y C -0.389 175.552 175.900 0.068 0.000 1.130 90 Y CA -1.000 57.146 58.100 0.077 0.000 1.163 90 Y CB 1.040 39.532 38.460 0.053 0.000 1.207 90 Y HN 0.566 nan 8.280 nan 0.000 0.471 91 Y N 1.520 122.104 120.300 0.472 0.000 2.373 91 Y HA 0.446 4.996 4.550 0.000 0.000 0.336 91 Y C -0.206 175.858 175.900 0.273 0.000 0.979 91 Y CA -1.464 56.867 58.100 0.386 0.000 1.080 91 Y CB 1.375 40.071 38.460 0.394 0.000 1.190 91 Y HN 0.787 nan 8.280 nan 0.000 0.446 92 c N 1.501 120.188 118.600 0.146 0.000 2.370 92 c HA 1.016 5.586 4.570 0.000 0.000 0.354 92 c C 0.013 174.005 174.090 -0.163 0.000 1.218 92 c CA -0.511 55.604 56.329 -0.357 0.000 2.154 92 c CB 0.109 42.034 42.510 -0.975 0.000 2.391 92 c HN 1.034 nan 8.230 nan 0.000 0.540 93 A N 2.928 125.588 122.820 -0.267 0.000 2.589 93 A HA 0.785 5.105 4.320 0.000 0.000 0.296 93 A C -0.805 176.581 177.584 -0.330 0.000 1.062 93 A CA -0.625 51.125 52.037 -0.478 0.000 0.686 93 A CB 1.110 19.420 19.000 -1.149 0.000 1.282 93 A HN 1.073 nan 8.150 nan 0.000 0.404 94 R N 0.910 121.231 120.500 -0.298 0.000 2.368 94 R HA 0.679 5.019 4.340 0.000 0.000 0.302 94 R C -0.199 175.982 176.300 -0.197 0.000 1.002 94 R CA 0.461 56.421 56.100 -0.234 0.000 0.929 94 R CB 1.029 31.184 30.300 -0.241 0.000 1.073 94 R HN 1.060 nan 8.270 nan 0.000 0.464 95 S N 2.074 117.726 115.700 -0.079 0.000 2.627 95 S HA 0.290 4.760 4.470 0.000 0.000 0.283 95 S C -1.158 173.569 174.600 0.211 0.000 1.127 95 S CA -1.164 57.049 58.200 0.021 0.000 0.863 95 S CB 1.566 64.762 63.200 -0.008 0.000 1.121 95 S HN 0.567 nan 8.310 nan 0.000 0.479 96 D N 1.477 121.985 120.400 0.181 0.000 2.648 96 D HA -0.009 4.631 4.640 0.000 0.000 0.229 96 D C -0.744 175.605 176.300 0.082 0.000 1.119 96 D CA 0.876 54.934 54.000 0.096 0.000 0.850 96 D CB -0.110 40.700 40.800 0.017 0.000 1.169 96 D HN 0.544 nan 8.370 nan 0.000 0.489 97 Y N 2.756 122.987 120.300 -0.115 0.000 2.556 97 Y HA 0.403 4.953 4.550 0.000 0.000 0.352 97 Y C 1.036 176.876 175.900 -0.100 0.000 1.006 97 Y CA 0.408 58.425 58.100 -0.138 0.000 1.277 97 Y CB -0.052 38.371 38.460 -0.062 0.000 1.136 97 Y HN 0.636 nan 8.280 nan 0.000 0.523 98 G N 5.337 113.989 108.800 -0.247 0.000 2.498 98 G HA2 -0.429 3.531 3.960 0.000 0.000 0.251 98 G HA3 -0.429 3.531 3.960 0.000 0.000 0.251 98 G C 0.894 175.713 174.900 -0.134 0.000 1.170 98 G CA 0.800 45.748 45.100 -0.252 0.000 0.944 98 G HN 1.160 nan 8.290 nan 0.000 0.567 99 N N -1.080 117.546 118.700 -0.123 0.000 1.864 99 N HA -0.234 4.506 4.740 0.000 0.000 0.124 99 N C 1.311 176.781 175.510 -0.067 0.000 0.200 99 N CA 3.370 56.369 53.050 -0.084 0.000 1.465 99 N CB -1.238 37.205 38.487 -0.073 0.000 0.787 99 N HN 2.069 nan 8.380 nan 0.000 1.136 100 G N -0.359 108.476 108.800 0.058 0.000 2.428 100 G HA2 0.442 4.402 3.960 0.000 0.000 0.320 100 G HA3 0.442 4.402 3.960 0.000 0.000 0.320 100 G C -0.227 174.719 174.900 0.075 0.000 1.098 100 G CA 0.066 45.153 45.100 -0.022 0.000 0.984 100 G HN 0.522 nan 8.290 nan 0.000 0.444 101 D N 0.506 120.839 120.400 -0.112 0.000 2.346 101 D HA 0.065 4.705 4.640 0.000 0.000 0.206 101 D C -0.273 175.704 176.300 -0.538 0.000 1.001 101 D CA 0.388 54.215 54.000 -0.288 0.000 0.871 101 D CB 0.188 40.746 40.800 -0.403 0.000 0.943 101 D HN 0.352 nan 8.370 nan 0.000 0.518 102 Y N -1.179 119.106 120.300 -0.025 0.000 2.470 102 Y HA 0.467 5.017 4.550 0.000 0.000 0.341 102 Y C -1.227 174.663 175.900 -0.017 0.000 1.021 102 Y CA -1.394 56.736 58.100 0.049 0.000 1.025 102 Y CB 1.436 39.841 38.460 -0.092 0.000 1.266 102 Y HN -0.225 nan 8.280 nan 0.000 0.448 103 W N 0.971 122.357 121.300 0.143 0.000 2.844 103 W HA 0.708 5.368 4.660 0.000 0.000 0.340 103 W C 0.410 177.014 176.519 0.142 0.000 1.093 103 W CA -1.271 56.143 57.345 0.114 0.000 1.212 103 W CB 1.539 31.037 29.460 0.063 0.000 1.422 103 W HN 0.725 nan 8.180 nan 0.000 0.515 104 G N 0.554 109.571 108.800 0.362 0.000 2.684 104 G HA2 0.204 4.164 3.960 0.000 0.000 0.255 104 G HA3 0.204 4.164 3.960 0.000 0.000 0.255 104 G C 0.340 175.475 174.900 0.392 0.000 1.219 104 G CA -0.454 44.821 45.100 0.291 0.000 0.901 104 G HN 0.644 nan 8.290 nan 0.000 0.548 105 Q N -0.495 119.454 119.800 0.248 0.000 2.451 105 Q HA 0.356 4.696 4.340 0.000 0.000 0.206 105 Q C 1.058 177.151 176.000 0.155 0.000 0.947 105 Q CA 0.287 56.230 55.803 0.233 0.000 0.937 105 Q CB 0.136 28.948 28.738 0.124 0.000 1.025 105 Q HN 1.172 nan 8.270 nan 0.000 0.511 106 G N 0.162 108.947 108.800 -0.025 0.000 2.675 106 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 106 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 106 G C -0.928 173.848 174.900 -0.207 0.000 1.215 106 G CA -0.372 44.395 45.100 -0.555 0.000 0.777 106 G HN 0.049 nan 8.290 nan 0.000 0.638 107 T N 0.147 114.611 114.554 -0.150 0.000 2.928 107 T HA 0.644 4.994 4.350 0.000 0.000 0.296 107 T C 0.157 174.865 174.700 0.013 0.000 1.000 107 T CA 0.524 62.604 62.100 -0.034 0.000 0.989 107 T CB 1.340 70.216 68.868 0.014 0.000 1.005 107 T HN 1.651 nan 8.240 nan 0.000 0.442 108 S N 3.542 119.242 115.700 0.000 0.000 2.523 108 S HA 0.652 5.122 4.470 0.000 0.000 0.275 108 S C -0.450 174.173 174.600 0.037 0.000 1.281 108 S CA -0.392 57.829 58.200 0.035 0.000 1.050 108 S CB 0.157 63.355 63.200 -0.003 0.000 0.937 108 S HN 0.530 nan 8.310 nan 0.000 0.492 109 V N 4.778 124.753 119.914 0.101 0.000 2.656 109 V HA 0.527 4.647 4.120 0.000 0.000 0.307 109 V C -0.112 176.023 176.094 0.070 0.000 1.051 109 V CA -0.759 61.558 62.300 0.028 0.000 0.893 109 V CB 2.185 33.949 31.823 -0.098 0.000 0.999 109 V HN 0.941 nan 8.190 nan 0.000 0.426 110 T N 3.356 117.926 114.554 0.027 0.000 2.829 110 T HA 0.554 4.904 4.350 0.000 0.000 0.280 110 T C -0.491 174.253 174.700 0.073 0.000 0.999 110 T CA -0.439 61.700 62.100 0.066 0.000 0.983 110 T CB 1.830 70.726 68.868 0.047 0.000 0.968 110 T HN 0.344 nan 8.240 nan 0.000 0.446 111 V N 3.118 123.091 119.914 0.097 0.000 2.294 111 V HA 0.664 4.784 4.120 0.000 0.000 0.272 111 V C 0.015 176.180 176.094 0.118 0.000 1.027 111 V CA -0.178 62.173 62.300 0.084 0.000 0.823 111 V CB 0.894 32.753 31.823 0.061 0.000 1.030 111 V HN 0.929 nan 8.190 nan 0.000 0.457 112 S N 2.290 118.078 115.700 0.146 0.000 2.550 112 S HA 0.367 4.837 4.470 0.000 0.000 0.270 112 S C 0.856 175.512 174.600 0.094 0.000 1.145 112 S CA 0.099 58.380 58.200 0.134 0.000 0.852 112 S CB 2.214 65.547 63.200 0.221 0.000 1.119 112 S HN 0.839 nan 8.310 nan 0.000 0.465 113 S N 1.924 117.639 115.700 0.025 0.000 2.527 113 S HA 0.300 4.770 4.470 0.000 0.000 0.222 113 S C 0.898 175.482 174.600 -0.026 0.000 0.985 113 S CA 0.318 58.522 58.200 0.005 0.000 0.921 113 S CB -0.371 62.819 63.200 -0.015 0.000 0.772 113 S HN 1.104 nan 8.310 nan 0.000 0.529 114 A N 2.280 125.035 122.820 -0.108 0.000 2.567 114 A HA 0.220 4.540 4.320 0.000 0.000 0.240 114 A C 0.345 177.858 177.584 -0.118 0.000 1.053 114 A CA -0.080 51.781 52.037 -0.292 0.000 0.755 114 A CB -0.072 18.420 19.000 -0.848 0.000 0.978 114 A HN 0.552 nan 8.150 nan 0.000 0.507 115 K N 1.941 122.295 120.400 -0.077 0.000 2.326 115 K HA 0.208 4.528 4.320 0.000 0.000 0.275 115 K C 0.244 176.975 176.600 0.219 0.000 1.018 115 K CA 0.057 56.382 56.287 0.064 0.000 0.962 115 K CB 0.399 32.916 32.500 0.028 0.000 0.953 115 K HN 0.705 nan 8.250 nan 0.000 0.475 116 T N 2.472 117.188 114.554 0.269 0.000 2.934 116 T HA 0.040 4.390 4.350 0.000 0.000 0.306 116 T C -0.091 174.775 174.700 0.276 0.000 1.042 116 T CA 0.304 62.600 62.100 0.327 0.000 1.145 116 T CB 0.293 69.277 68.868 0.194 0.000 0.982 116 T HN 0.481 nan 8.240 nan 0.000 0.544 117 T N 5.974 120.740 114.554 0.353 0.000 2.952 117 T HA 0.482 4.832 4.350 0.000 0.000 0.305 117 T C -2.666 172.185 174.700 0.251 0.000 1.064 117 T CA -1.214 61.037 62.100 0.252 0.000 1.008 117 T CB 2.105 71.094 68.868 0.202 0.000 1.078 117 T HN 0.305 nan 8.240 nan 0.000 0.459 118 P HA 0.371 nan 4.420 nan 0.000 0.276 118 P C -2.748 174.550 177.300 -0.004 0.000 1.244 118 P CA -1.731 61.432 63.100 0.104 0.000 0.801 118 P CB -0.241 31.511 31.700 0.087 0.000 1.006 119 P HA 0.170 nan 4.420 nan 0.000 0.276 119 P C -0.520 176.710 177.300 -0.117 0.000 1.252 119 P CA -0.200 62.831 63.100 -0.115 0.000 0.802 119 P CB 0.478 31.979 31.700 -0.333 0.000 1.035 120 S N -0.188 115.429 115.700 -0.138 0.000 2.489 120 S HA 0.432 4.902 4.470 0.000 0.000 0.291 120 S C -0.227 174.084 174.600 -0.482 0.000 1.151 120 S CA -0.608 57.395 58.200 -0.328 0.000 1.082 120 S CB 0.771 63.775 63.200 -0.326 0.000 1.019 120 S HN 0.173 nan 8.310 nan 0.000 0.492 121 V N 4.170 123.752 119.914 -0.552 0.000 2.409 121 V HA 0.433 4.553 4.120 0.000 0.000 0.291 121 V C -1.450 174.368 176.094 -0.461 0.000 1.020 121 V CA -0.655 61.399 62.300 -0.410 0.000 0.848 121 V CB 0.466 32.144 31.823 -0.241 0.000 0.990 121 V HN 0.791 nan 8.190 nan 0.000 0.430 122 Y N 6.115 126.424 120.300 0.015 0.000 2.376 122 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 122 Y C -2.180 173.748 175.900 0.047 0.000 0.965 122 Y CA -3.131 54.988 58.100 0.031 0.000 1.078 122 Y CB 2.061 40.543 38.460 0.037 0.000 1.193 122 Y HN 0.428 nan 8.280 nan 0.000 0.452 123 P HA 0.260 nan 4.420 nan 0.000 0.274 123 P C -0.941 176.455 177.300 0.161 0.000 1.231 123 P CA -0.203 63.001 63.100 0.172 0.000 0.790 123 P CB 1.499 33.294 31.700 0.158 0.000 0.951 124 L N 1.466 122.774 121.223 0.143 0.000 2.401 124 L HA 0.617 4.957 4.340 0.000 0.000 0.263 124 L C 0.139 177.035 176.870 0.044 0.000 1.004 124 L CA -0.653 54.243 54.840 0.094 0.000 0.881 124 L CB 1.346 43.460 42.059 0.090 0.000 1.219 124 L HN 0.355 nan 8.230 nan 0.000 0.441 125 A N 3.459 126.318 122.820 0.064 0.000 2.340 125 A HA 0.935 5.255 4.320 0.000 0.000 0.331 125 A C -2.412 175.218 177.584 0.077 0.000 1.140 125 A CA -1.431 50.646 52.037 0.067 0.000 0.801 125 A CB 0.615 19.740 19.000 0.209 0.000 1.234 125 A HN 0.446 nan 8.150 nan 0.000 0.469 126 P HA 0.259 nan 4.420 nan 0.000 0.264 126 P C 0.557 177.913 177.300 0.094 0.000 1.183 126 P CA 0.364 63.511 63.100 0.079 0.000 0.763 126 P CB 0.402 32.165 31.700 0.105 0.000 0.807 127 G N 1.275 110.112 108.800 0.061 0.000 2.414 127 G HA2 0.040 4.000 3.960 0.000 0.000 0.236 127 G HA3 0.040 4.000 3.960 0.000 0.000 0.236 127 G C 1.417 176.352 174.900 0.058 0.000 1.293 127 G CA -0.264 44.867 45.100 0.053 0.000 0.869 127 G HN 0.866 nan 8.290 nan 0.000 0.556 128 C N 1.337 120.669 119.300 0.053 0.000 2.411 128 C HA -0.005 4.455 4.460 0.000 0.000 0.279 128 C C 2.734 177.748 174.990 0.040 0.000 1.288 128 C CA 1.051 60.098 59.018 0.050 0.000 1.764 128 C CB -1.156 26.605 27.740 0.036 0.000 1.974 128 C HN 0.757 nan 8.230 nan 0.000 0.498 129 G N 0.471 109.290 108.800 0.032 0.000 2.448 129 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 129 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 129 G C 0.539 175.457 174.900 0.029 0.000 1.135 129 G CA 0.996 46.112 45.100 0.026 0.000 0.784 129 G HN 0.667 nan 8.290 nan 0.000 0.543 134 T N 0.202 114.784 114.554 0.048 0.000 2.804 134 T HA 0.968 5.318 4.350 0.000 0.000 0.272 134 T C 0.716 175.438 174.700 0.037 0.000 0.986 134 T CA -0.107 62.020 62.100 0.044 0.000 0.999 134 T CB 1.520 70.424 68.868 0.060 0.000 1.307 134 T HN 1.340 nan 8.240 nan 0.000 0.586 135 G N -0.486 108.333 108.800 0.032 0.000 3.356 135 G HA2 0.416 4.376 3.960 0.000 0.000 0.178 135 G HA3 0.416 4.376 3.960 0.000 0.000 0.178 135 G C 1.041 175.957 174.900 0.027 0.000 1.130 135 G CA 0.402 45.517 45.100 0.026 0.000 0.800 135 G HN 0.731 nan 8.290 nan 0.000 0.669 136 S N -0.710 115.001 115.700 0.019 0.000 2.392 136 S HA -0.041 4.429 4.470 0.000 0.000 0.232 136 S C 1.150 175.761 174.600 0.017 0.000 1.041 136 S CA 2.111 60.321 58.200 0.016 0.000 1.026 136 S CB -0.466 62.740 63.200 0.010 0.000 0.845 136 S HN 1.254 nan 8.310 nan 0.000 0.465 137 S N -1.734 113.974 115.700 0.014 0.000 2.688 137 S HA 0.735 5.205 4.470 0.000 0.000 0.275 137 S C -1.236 173.365 174.600 0.001 0.000 1.175 137 S CA -0.900 57.305 58.200 0.009 0.000 0.818 137 S CB 2.007 65.201 63.200 -0.009 0.000 1.157 137 S HN 0.043 nan 8.310 nan 0.000 0.482 138 V N 0.928 120.827 119.914 -0.026 0.000 2.709 138 V HA 0.659 4.780 4.120 0.000 0.000 0.308 138 V C -0.605 175.400 176.094 -0.148 0.000 1.062 138 V CA -0.442 61.821 62.300 -0.061 0.000 0.901 138 V CB 2.083 33.886 31.823 -0.032 0.000 1.003 138 V HN 1.040 nan 8.190 nan 0.000 0.425 139 T N 3.149 117.611 114.554 -0.153 0.000 2.794 139 T HA 0.648 4.998 4.350 0.000 0.000 0.280 139 T C -0.185 174.357 174.700 -0.264 0.000 0.987 139 T CA -0.283 61.702 62.100 -0.191 0.000 0.993 139 T CB 1.456 70.262 68.868 -0.102 0.000 0.939 139 T HN 0.688 nan 8.240 nan 0.000 0.449 140 S N 0.696 116.184 115.700 -0.353 0.000 2.667 140 S HA 0.961 5.431 4.470 0.000 0.000 0.292 140 S C -0.034 174.422 174.600 -0.241 0.000 1.126 140 S CA -0.826 57.172 58.200 -0.336 0.000 0.881 140 S CB 2.122 65.014 63.200 -0.512 0.000 1.132 140 S HN 1.031 nan 8.310 nan 0.000 0.492 141 G N -0.452 108.355 108.800 0.013 0.000 2.649 141 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 141 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 141 G C -1.594 173.596 174.900 0.482 0.000 1.426 141 G CA -0.391 44.891 45.100 0.302 0.000 0.794 141 G HN 0.821 nan 8.290 nan 0.000 0.483 142 c N -0.430 118.456 118.600 0.476 0.000 2.435 142 c HA 0.766 5.336 4.570 0.000 0.000 0.333 142 c C -0.308 173.890 174.090 0.180 0.000 1.202 142 c CA -0.526 55.928 56.329 0.207 0.000 1.830 142 c CB 0.920 43.416 42.510 -0.024 0.000 2.326 142 c HN 0.708 nan 8.230 nan 0.000 0.507 143 L N 3.456 124.772 121.223 0.155 0.000 2.298 143 L HA 0.656 4.996 4.340 0.000 0.000 0.284 143 L C -0.672 176.260 176.870 0.104 0.000 1.013 143 L CA 0.130 55.069 54.840 0.165 0.000 0.824 143 L CB 1.220 43.416 42.059 0.227 0.000 1.221 143 L HN 0.537 nan 8.230 nan 0.000 0.418 144 V N 5.675 125.641 119.914 0.088 0.000 2.311 144 V HA 0.488 4.608 4.120 0.000 0.000 0.275 144 V C 0.006 176.212 176.094 0.187 0.000 1.022 144 V CA -0.599 61.716 62.300 0.025 0.000 0.830 144 V CB 0.962 32.733 31.823 -0.086 0.000 1.012 144 V HN 0.747 nan 8.190 nan 0.000 0.452 145 K N 3.074 123.575 120.400 0.168 0.000 2.385 145 K HA 0.662 4.982 4.320 0.000 0.000 0.248 145 K C 0.618 177.353 176.600 0.225 0.000 0.955 145 K CA -0.011 56.416 56.287 0.232 0.000 0.816 145 K CB 1.923 34.570 32.500 0.245 0.000 1.250 145 K HN 0.881 nan 8.250 nan 0.000 0.434 146 G N 2.716 111.626 108.800 0.184 0.000 2.314 146 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 146 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 146 G C -0.856 174.148 174.900 0.173 0.000 1.059 146 G CA 1.079 46.255 45.100 0.127 0.000 0.982 146 G HN 0.617 nan 8.290 nan 0.000 0.505 147 Y N -2.171 118.174 120.300 0.076 0.000 2.598 147 Y HA 0.890 5.441 4.550 0.000 0.000 0.340 147 Y C -0.678 175.394 175.900 0.287 0.000 1.038 147 Y CA -3.272 54.851 58.100 0.039 0.000 1.100 147 Y CB 1.599 39.913 38.460 -0.244 0.000 1.281 147 Y HN 0.505 nan 8.280 nan 0.000 0.488 148 F N 3.069 123.153 119.950 0.223 0.000 2.669 148 F HA 0.582 5.109 4.527 0.000 0.000 0.315 148 F C -3.039 173.000 175.800 0.398 0.000 1.109 148 F CA -1.944 56.225 58.000 0.281 0.000 1.028 148 F CB 2.205 41.288 39.000 0.138 0.000 1.287 148 F HN 0.464 nan 8.300 nan 0.000 0.452 149 P HA 0.226 nan 4.420 nan 0.000 0.297 149 P C -1.032 176.239 177.300 -0.048 0.000 1.307 149 P CA -0.290 62.358 63.100 -0.754 0.000 0.773 149 P CB 0.965 32.191 31.700 -0.791 0.000 1.265 150 E N -0.457 119.568 120.200 -0.292 0.000 2.398 150 E HA 0.228 4.578 4.350 0.000 0.000 0.263 150 E C -0.239 176.328 176.600 -0.055 0.000 1.046 150 E CA 0.132 56.425 56.400 -0.177 0.000 0.908 150 E CB 0.343 29.756 29.700 -0.478 0.000 0.963 150 E HN 0.301 nan 8.360 nan 0.000 0.431 151 S N 0.926 116.632 115.700 0.011 0.000 2.798 151 S HA 0.635 5.105 4.470 0.000 0.000 0.312 151 S C -1.075 173.584 174.600 0.099 0.000 1.122 151 S CA -0.828 57.397 58.200 0.042 0.000 0.949 151 S CB 1.802 64.992 63.200 -0.017 0.000 1.235 151 S HN 0.316 nan 8.310 nan 0.000 0.552 152 V N 1.289 121.203 119.914 -0.000 0.000 2.841 152 V HA 0.507 4.627 4.120 0.000 0.000 0.310 152 V C -0.771 175.274 176.094 -0.081 0.000 1.090 152 V CA -0.594 61.640 62.300 -0.111 0.000 0.930 152 V CB 2.342 33.940 31.823 -0.374 0.000 1.014 152 V HN 0.964 nan 8.190 nan 0.000 0.425 153 T N 3.984 118.485 114.554 -0.088 0.000 2.795 153 T HA 0.714 5.064 4.350 0.000 0.000 0.282 153 T C -0.221 174.406 174.700 -0.122 0.000 0.980 153 T CA -0.355 61.697 62.100 -0.081 0.000 1.012 153 T CB 1.576 70.403 68.868 -0.068 0.000 0.936 153 T HN 0.383 nan 8.240 nan 0.000 0.457 163 S N -0.883 114.892 115.700 0.124 0.000 4.074 163 S HA 0.499 4.969 4.470 0.000 0.000 0.220 163 S C 0.893 175.550 174.600 0.094 0.000 1.164 163 S CA 0.974 59.245 58.200 0.118 0.000 1.020 163 S CB 1.211 64.462 63.200 0.085 0.000 1.299 163 S HN 0.997 nan 8.310 nan 0.000 0.509 164 G N 1.782 110.623 108.800 0.068 0.000 4.332 164 G HA2 0.074 4.034 3.960 0.000 0.000 0.198 164 G HA3 0.074 4.034 3.960 0.000 0.000 0.198 164 G C 0.050 174.973 174.900 0.037 0.000 1.460 164 G CA 0.298 45.430 45.100 0.053 0.000 0.900 164 G HN 1.539 nan 8.290 nan 0.000 0.325 165 S N 1.044 116.763 115.700 0.031 0.000 2.499 165 S HA 0.644 5.114 4.470 0.000 0.000 0.279 165 S C 1.058 175.662 174.600 0.005 0.000 1.219 165 S CA -0.486 57.723 58.200 0.016 0.000 1.062 165 S CB 1.625 64.832 63.200 0.010 0.000 0.978 165 S HN 0.401 nan 8.310 nan 0.000 0.489 166 L N 3.205 124.429 121.223 0.003 0.000 2.610 166 L HA 0.063 4.403 4.340 0.000 0.000 0.232 166 L C 1.559 178.419 176.870 -0.017 0.000 1.149 166 L CA 0.205 55.042 54.840 -0.005 0.000 0.872 166 L CB -0.285 41.774 42.059 -0.001 0.000 0.992 166 L HN 0.903 nan 8.230 nan 0.000 0.447 167 S N -1.194 114.495 115.700 -0.019 0.000 3.324 167 S HA 0.140 4.610 4.470 0.000 0.000 0.229 167 S C 0.482 175.051 174.600 -0.052 0.000 1.417 167 S CA -0.618 57.564 58.200 -0.031 0.000 1.211 167 S CB -0.559 62.628 63.200 -0.021 0.000 1.157 167 S HN 0.271 nan 8.310 nan 0.000 0.491 168 S N 0.969 116.629 115.700 -0.066 0.000 2.520 168 S HA 0.626 5.096 4.470 0.000 0.000 0.324 168 S C 0.139 174.654 174.600 -0.142 0.000 1.069 168 S CA -0.631 57.503 58.200 -0.110 0.000 1.121 168 S CB 1.052 64.192 63.200 -0.099 0.000 0.971 168 S HN 0.567 nan 8.310 nan 0.000 0.463 172 H N 0.777 119.771 119.070 -0.126 0.000 2.717 172 H HA 0.681 5.237 4.556 0.000 0.000 0.366 172 H C -0.999 174.158 175.328 -0.285 0.000 1.132 172 H CA -0.412 55.470 56.048 -0.276 0.000 1.180 172 H CB 2.489 32.010 29.762 -0.402 0.000 1.678 172 H HN 0.643 nan 8.280 nan 0.000 0.537 173 T N 3.822 118.233 114.554 -0.239 0.000 2.809 173 T HA 0.369 4.719 4.350 0.000 0.000 0.284 173 T C -0.206 174.308 174.700 -0.309 0.000 0.992 173 T CA -0.583 61.432 62.100 -0.142 0.000 0.957 173 T CB 0.206 69.066 68.868 -0.014 0.000 0.942 173 T HN 0.175 nan 8.240 nan 0.000 0.439 174 F N 3.537 123.552 119.950 0.107 0.000 2.408 174 F HA 0.435 4.962 4.527 0.000 0.000 0.344 174 F C -1.865 173.980 175.800 0.075 0.000 1.112 174 F CA -2.613 55.433 58.000 0.078 0.000 1.096 174 F CB 0.364 39.406 39.000 0.070 0.000 1.129 174 F HN 0.312 nan 8.300 nan 0.000 0.486 175 P HA 0.119 nan 4.420 nan 0.000 0.267 175 P C -0.602 176.788 177.300 0.150 0.000 1.200 175 P CA -0.210 62.967 63.100 0.128 0.000 0.772 175 P CB 0.512 32.272 31.700 0.101 0.000 0.855 176 A N 3.064 125.952 122.820 0.113 0.000 2.366 176 A HA 0.538 4.858 4.320 0.000 0.000 0.249 176 A C -0.398 177.289 177.584 0.173 0.000 1.084 176 A CA -0.037 52.080 52.037 0.132 0.000 0.794 176 A CB -0.167 18.846 19.000 0.021 0.000 1.034 176 A HN 0.538 nan 8.150 nan 0.000 0.491 177 L N 0.579 121.942 121.223 0.233 0.000 2.445 177 L HA 0.348 4.688 4.340 0.000 0.000 0.262 177 L C -0.793 176.195 176.870 0.196 0.000 0.974 177 L CA -0.543 54.429 54.840 0.221 0.000 0.822 177 L CB 2.009 44.143 42.059 0.124 0.000 1.339 177 L HN 0.613 nan 8.230 nan 0.000 0.409 178 L N 3.032 124.292 121.223 0.061 0.000 2.456 178 L HA 0.165 4.505 4.340 0.000 0.000 0.277 178 L C 0.198 177.013 176.870 -0.093 0.000 1.124 178 L CA 0.403 55.129 54.840 -0.190 0.000 0.880 178 L CB 0.507 42.413 42.059 -0.254 0.000 1.192 178 L HN 0.588 nan 8.230 nan 0.000 0.463 179 Q N 4.590 124.335 119.800 -0.092 0.000 2.466 179 Q HA 0.290 4.630 4.340 0.000 0.000 0.242 179 Q C 0.086 176.037 176.000 -0.081 0.000 1.046 179 Q CA -0.286 55.484 55.803 -0.054 0.000 0.841 179 Q CB 0.878 29.609 28.738 -0.013 0.000 1.193 179 Q HN 0.862 nan 8.270 nan 0.000 0.508 184 L N 1.049 122.130 121.223 -0.237 0.000 2.322 184 L HA 0.668 5.008 4.340 0.000 0.000 0.269 184 L C -0.369 176.356 176.870 -0.241 0.000 1.012 184 L CA -1.357 53.367 54.840 -0.193 0.000 0.815 184 L CB 1.698 43.715 42.059 -0.070 0.000 1.295 184 L HN 0.080 nan 8.230 nan 0.000 0.438 185 Y N 0.084 120.261 120.300 -0.205 0.000 2.298 185 Y HA 0.433 4.983 4.550 0.000 0.000 0.329 185 Y C 0.319 176.033 175.900 -0.309 0.000 1.293 185 Y CA -0.188 57.679 58.100 -0.388 0.000 1.388 185 Y CB 1.590 39.526 38.460 -0.874 0.000 1.309 185 Y HN 0.384 nan 8.280 nan 0.000 0.544 186 T N 3.084 117.690 114.554 0.086 0.000 3.041 186 T HA 0.552 4.902 4.350 0.000 0.000 0.321 186 T C -0.939 173.906 174.700 0.241 0.000 1.184 186 T CA -0.870 61.347 62.100 0.195 0.000 1.050 186 T CB 1.217 70.172 68.868 0.144 0.000 1.159 186 T HN 0.595 nan 8.240 nan 0.000 0.469 187 M N 0.945 120.728 119.600 0.305 0.000 2.744 187 M HA 0.942 5.422 4.480 0.000 0.000 0.283 187 M C -1.033 175.399 176.300 0.219 0.000 1.275 187 M CA -0.527 54.928 55.300 0.260 0.000 0.796 187 M CB 2.352 35.123 32.600 0.284 0.000 1.739 187 M HN 0.596 nan 8.290 nan 0.000 0.454 188 S N -0.174 115.677 115.700 0.252 0.000 2.588 188 S HA 0.853 5.323 4.470 0.000 0.000 0.269 188 S C -1.243 173.611 174.600 0.424 0.000 1.157 188 S CA -0.441 57.919 58.200 0.267 0.000 0.824 188 S CB 1.397 64.701 63.200 0.173 0.000 1.126 188 S HN 1.232 nan 8.310 nan 0.000 0.464 189 S N 0.488 116.445 115.700 0.428 0.000 2.536 189 S HA 0.789 5.259 4.470 0.000 0.000 0.271 189 S C -0.922 173.999 174.600 0.534 0.000 1.134 189 S CA -0.083 58.433 58.200 0.526 0.000 0.897 189 S CB 1.518 65.018 63.200 0.499 0.000 1.094 189 S HN 1.720 nan 8.310 nan 0.000 0.473 190 S N 2.583 118.521 115.700 0.398 0.000 2.568 190 S HA 0.879 5.349 4.470 0.000 0.000 0.302 190 S C -0.908 173.519 174.600 -0.288 0.000 1.082 190 S CA -0.610 57.660 58.200 0.116 0.000 1.009 190 S CB 1.574 64.935 63.200 0.268 0.000 1.069 190 S HN 1.234 nan 8.310 nan 0.000 0.500 191 V N 1.874 121.417 119.914 -0.619 0.000 2.888 191 V HA 0.786 4.906 4.120 0.000 0.000 0.309 191 V C -1.153 174.656 176.094 -0.474 0.000 1.114 191 V CA -0.189 61.651 62.300 -0.767 0.000 0.940 191 V CB 2.294 33.262 31.823 -1.426 0.000 1.021 191 V HN 1.175 nan 8.190 nan 0.000 0.426 192 T N 5.378 119.729 114.554 -0.339 0.000 2.841 192 T HA 0.768 5.118 4.350 0.000 0.000 0.283 192 T C -0.651 173.933 174.700 -0.193 0.000 1.000 192 T CA -0.415 61.550 62.100 -0.225 0.000 0.977 192 T CB 1.486 70.272 68.868 -0.138 0.000 0.979 192 T HN 1.320 nan 8.240 nan 0.000 0.446 193 V N 0.025 119.849 119.914 -0.150 0.000 3.049 193 V HA 0.761 4.881 4.120 0.000 0.000 0.309 193 V C -3.211 172.863 176.094 -0.034 0.000 1.148 193 V CA -3.335 58.911 62.300 -0.090 0.000 0.990 193 V CB 1.736 33.505 31.823 -0.090 0.000 1.039 193 V HN 0.522 nan 8.190 nan 0.000 0.430 194 P HA 0.126 nan 4.420 nan 0.000 0.265 194 P C 1.015 178.348 177.300 0.056 0.000 1.187 194 P CA 0.667 63.779 63.100 0.020 0.000 0.766 194 P CB 0.700 32.414 31.700 0.022 0.000 0.820 195 S N 0.605 116.340 115.700 0.059 0.000 2.447 195 S HA -0.068 4.402 4.470 0.000 0.000 0.233 195 S C 1.003 175.666 174.600 0.104 0.000 1.006 195 S CA 0.497 58.756 58.200 0.098 0.000 0.957 195 S CB -0.869 62.377 63.200 0.077 0.000 0.773 195 S HN 0.616 nan 8.310 nan 0.000 0.507 199 W N 2.708 124.009 121.300 0.002 0.000 3.129 199 W HA 0.683 5.343 4.660 0.000 0.000 0.333 199 W C -3.066 173.458 176.519 0.008 0.000 1.141 199 W CA -1.524 55.826 57.345 0.007 0.000 1.224 199 W CB 1.899 31.362 29.460 0.005 0.000 1.393 199 W HN -0.094 nan 8.180 nan 0.000 0.499 203 E N 3.454 123.679 120.200 0.041 0.000 2.180 203 E HA 0.341 4.691 4.350 0.000 0.000 0.283 203 E C -0.118 176.580 176.600 0.164 0.000 1.061 203 E CA 0.120 56.573 56.400 0.087 0.000 0.861 203 E CB 1.228 30.988 29.700 0.101 0.000 1.056 203 E HN 0.537 nan 8.360 nan 0.000 0.407 204 T N 0.002 114.633 114.554 0.128 0.000 2.939 204 T HA 0.050 4.400 4.350 0.000 0.000 0.312 204 T C 0.064 174.916 174.700 0.253 0.000 1.064 204 T CA -0.536 61.671 62.100 0.178 0.000 1.136 204 T CB 0.345 69.281 68.868 0.112 0.000 1.035 204 T HN 0.113 nan 8.240 nan 0.000 0.538 205 V N 3.939 124.056 119.914 0.340 0.000 2.577 205 V HA 0.735 4.855 4.120 0.000 0.000 0.303 205 V C 0.363 176.620 176.094 0.272 0.000 1.042 205 V CA -0.564 61.907 62.300 0.286 0.000 0.872 205 V CB 1.808 33.755 31.823 0.207 0.000 0.998 205 V HN 1.312 nan 8.190 nan 0.000 0.423 209 S N 1.197 116.652 115.700 -0.408 0.000 2.659 209 S HA 0.704 5.174 4.470 0.000 0.000 0.312 209 S C -0.732 173.710 174.600 -0.264 0.000 1.114 209 S CA -0.484 57.563 58.200 -0.255 0.000 1.063 209 S CB 1.531 64.629 63.200 -0.171 0.000 0.996 209 S HN 0.976 nan 8.310 nan 0.000 0.478 210 V N 3.023 122.805 119.914 -0.220 0.000 2.326 210 V HA 0.665 4.785 4.120 0.000 0.000 0.281 210 V C 0.094 176.096 176.094 -0.154 0.000 1.015 210 V CA -0.651 61.523 62.300 -0.210 0.000 0.823 210 V CB 0.973 32.658 31.823 -0.231 0.000 1.009 210 V HN 0.946 nan 8.190 nan 0.000 0.436 211 A N 3.668 126.412 122.820 -0.127 0.000 2.276 211 A HA 0.601 4.921 4.320 0.000 0.000 0.316 211 A C -0.319 177.241 177.584 -0.040 0.000 1.229 211 A CA -0.398 51.592 52.037 -0.079 0.000 0.851 211 A CB 0.253 19.208 19.000 -0.075 0.000 1.165 211 A HN 0.937 nan 8.150 nan 0.000 0.513 212 H N 4.989 123.974 119.070 -0.143 0.000 2.786 212 H HA 0.284 4.840 4.556 0.000 0.000 0.284 212 H C -2.263 173.017 175.328 -0.080 0.000 1.104 212 H CA -1.983 53.983 56.048 -0.136 0.000 1.339 212 H CB 1.693 31.363 29.762 -0.154 0.000 1.427 212 H HN 0.400 nan 8.280 nan 0.000 0.497 213 P HA -0.105 nan 4.420 nan 0.000 0.215 213 P C 1.458 178.567 177.300 -0.318 0.000 1.157 213 P CA 1.608 64.567 63.100 -0.234 0.000 0.863 213 P CB 0.186 31.785 31.700 -0.167 0.000 0.787 214 A N 0.041 122.560 122.820 -0.503 0.000 1.997 214 A HA -0.236 4.084 4.320 0.000 0.000 0.221 214 A C 2.356 179.795 177.584 -0.242 0.000 1.172 214 A CA 2.557 54.377 52.037 -0.361 0.000 0.645 214 A CB -1.615 17.168 19.000 -0.362 0.000 0.813 214 A HN 0.339 nan 8.150 nan 0.000 0.454 215 S N -0.218 115.298 115.700 -0.308 0.000 2.556 215 S HA 0.147 4.617 4.470 0.000 0.000 0.216 215 S C 0.599 175.178 174.600 -0.035 0.000 0.970 215 S CA 0.936 59.120 58.200 -0.026 0.000 0.912 215 S CB -0.944 62.402 63.200 0.243 0.000 0.790 215 S HN 1.479 nan 8.310 nan 0.000 0.504 216 S N 1.120 116.760 115.700 -0.099 0.000 3.255 216 S HA -0.127 4.343 4.470 0.000 0.000 0.358 216 S C 0.097 174.680 174.600 -0.029 0.000 0.915 216 S CA 0.617 58.777 58.200 -0.067 0.000 1.335 216 S CB -2.943 60.226 63.200 -0.052 0.000 0.938 216 S HN 1.187 nan 8.310 nan 0.000 0.550 217 T N -1.696 112.849 114.554 -0.015 0.000 2.916 217 T HA 0.775 5.125 4.350 0.000 0.000 0.305 217 T C -0.698 173.992 174.700 -0.017 0.000 1.119 217 T CA -0.747 61.353 62.100 -0.000 0.000 1.008 217 T CB 2.394 71.282 68.868 0.033 0.000 1.129 217 T HN 0.377 nan 8.240 nan 0.000 0.480 218 T N 1.666 116.199 114.554 -0.035 0.000 3.011 218 T HA 0.654 5.004 4.350 0.000 0.000 0.303 218 T C -0.287 174.375 174.700 -0.064 0.000 0.997 218 T CA -0.691 61.375 62.100 -0.057 0.000 1.007 218 T CB 1.347 70.183 68.868 -0.054 0.000 1.017 218 T HN 1.144 nan 8.240 nan 0.000 0.443 219 V N 0.282 120.143 119.914 -0.088 0.000 2.919 219 V HA 0.903 5.023 4.120 0.000 0.000 0.316 219 V C -1.445 174.585 176.094 -0.106 0.000 1.077 219 V CA -0.869 61.377 62.300 -0.089 0.000 0.977 219 V CB 2.342 34.105 31.823 -0.099 0.000 1.039 219 V HN 0.704 nan 8.190 nan 0.000 0.441 220 D N 2.382 122.731 120.400 -0.085 0.000 2.549 220 D HA 0.470 5.110 4.640 0.000 0.000 0.251 220 D C -0.788 175.475 176.300 -0.062 0.000 1.153 220 D CA -0.323 53.625 54.000 -0.088 0.000 0.861 220 D CB 1.853 42.618 40.800 -0.058 0.000 1.207 220 D HN 0.478 nan 8.370 nan 0.000 0.543 221 K N 1.726 122.081 120.400 -0.074 0.000 2.213 221 K HA 0.330 4.650 4.320 0.000 0.000 0.270 221 K C 0.219 176.834 176.600 0.026 0.000 1.002 221 K CA -0.572 55.704 56.287 -0.017 0.000 0.868 221 K CB 2.232 34.724 32.500 -0.013 0.000 1.093 221 K HN 0.232 nan 8.250 nan 0.000 0.454 222 K N 2.256 122.695 120.400 0.065 0.000 2.258 222 K HA 0.309 4.629 4.320 0.000 0.000 0.264 222 K C 0.177 176.878 176.600 0.168 0.000 1.007 222 K CA -0.235 56.124 56.287 0.121 0.000 0.941 222 K CB 0.671 33.238 32.500 0.112 0.000 0.966 222 K HN 0.359 nan 8.250 nan 0.000 0.480 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.128 63.100 0.046 0.000 0.800 227 P CB 0.000 31.515 31.700 -0.307 0.000 0.726